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 3h9s_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.309 56.287 0.037 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 E N 0.754 120.986 120.200 0.054 0.000 2.228 2 E HA 0.103 4.442 4.350 -0.018 0.000 0.197 2 E C -0.314 176.340 176.600 0.089 0.000 0.909 2 E CA 0.440 56.881 56.400 0.068 0.000 0.911 2 E CB 0.953 30.689 29.700 0.060 0.000 0.887 2 E HN 0.216 nan 8.360 nan 0.000 0.481 3 V N 2.814 122.774 119.914 0.076 0.000 2.334 3 V HA 0.193 4.302 4.120 -0.018 0.000 0.281 3 V C -0.518 175.617 176.094 0.070 0.000 1.016 3 V CA -0.491 61.857 62.300 0.081 0.000 0.832 3 V CB 1.369 33.218 31.823 0.044 0.000 0.999 3 V HN 0.058 nan 8.190 nan 0.000 0.439 4 E N 4.035 124.280 120.200 0.074 0.000 2.174 4 E HA 0.463 4.802 4.350 -0.018 0.000 0.282 4 E C -0.605 176.042 176.600 0.079 0.000 0.992 4 E CA -0.039 56.403 56.400 0.069 0.000 0.803 4 E CB 1.175 30.912 29.700 0.061 0.000 1.090 4 E HN 0.694 nan 8.360 nan 0.000 0.396 5 Q N 3.658 123.508 119.800 0.084 0.000 2.347 5 Q HA 0.322 4.651 4.340 -0.018 0.000 0.271 5 Q C -0.902 175.163 176.000 0.108 0.000 1.064 5 Q CA -0.894 54.973 55.803 0.107 0.000 0.800 5 Q CB 1.256 30.062 28.738 0.114 0.000 1.304 5 Q HN 0.693 nan 8.270 nan 0.000 0.438 6 N N 0.918 119.692 118.700 0.123 0.000 1.660 6 N HA -0.227 4.502 4.740 -0.018 0.000 0.338 6 N C 0.911 176.481 175.510 0.100 0.000 1.283 6 N CA 0.794 53.910 53.050 0.111 0.000 0.804 6 N CB 0.494 39.058 38.487 0.128 0.000 1.049 6 N HN 0.646 nan 8.380 nan 0.000 0.511 7 S N 2.807 118.554 115.700 0.079 0.000 2.362 7 S HA 0.156 4.615 4.470 -0.018 0.000 0.221 7 S C 1.176 175.820 174.600 0.073 0.000 1.032 7 S CA 0.404 58.648 58.200 0.072 0.000 0.973 7 S CB -0.309 62.925 63.200 0.057 0.000 0.849 7 S HN 1.021 nan 8.310 nan 0.000 0.465 8 G N 1.792 110.633 108.800 0.069 0.000 2.757 8 G HA2 0.072 4.021 3.960 -0.018 0.000 0.638 8 G HA3 0.072 4.021 3.960 -0.018 0.000 0.638 8 G C -3.091 171.845 174.900 0.060 0.000 1.344 8 G CA -0.619 44.522 45.100 0.069 0.000 0.855 8 G HN 0.565 nan 8.290 nan 0.000 0.537 9 P HA 0.538 nan 4.420 nan 0.000 0.287 9 P C -0.455 176.881 177.300 0.060 0.000 1.294 9 P CA -0.609 62.531 63.100 0.067 0.000 0.776 9 P CB 1.391 33.131 31.700 0.067 0.000 0.889 10 L N 2.516 123.775 121.223 0.061 0.000 2.281 10 L HA 0.384 4.713 4.340 -0.018 0.000 0.285 10 L C 0.185 177.082 176.870 0.045 0.000 1.074 10 L CA 0.278 55.146 54.840 0.047 0.000 0.817 10 L CB 0.845 42.928 42.059 0.039 0.000 1.168 10 L HN 0.318 nan 8.230 nan 0.000 0.434 11 S N 4.520 120.243 115.700 0.037 0.000 2.433 11 S HA 0.781 5.240 4.470 -0.018 0.000 0.310 11 S C -0.900 173.714 174.600 0.024 0.000 1.097 11 S CA -0.607 57.615 58.200 0.036 0.000 1.103 11 S CB 0.561 63.785 63.200 0.040 0.000 0.992 11 S HN 0.507 nan 8.310 nan 0.000 0.469 12 V N 4.381 124.308 119.914 0.021 0.000 2.789 12 V HA 0.747 4.856 4.120 -0.018 0.000 0.311 12 V C -2.617 173.481 176.094 0.007 0.000 1.073 12 V CA -2.388 59.917 62.300 0.008 0.000 0.921 12 V CB 1.652 33.473 31.823 -0.003 0.000 1.009 12 V HN 0.671 nan 8.190 nan 0.000 0.426 13 P HA 0.340 nan 4.420 nan 0.000 0.279 13 P C -0.662 176.631 177.300 -0.010 0.000 1.252 13 P CA -0.362 62.734 63.100 -0.006 0.000 0.811 13 P CB 0.880 32.575 31.700 -0.009 0.000 1.035 14 E N -0.141 120.050 120.200 -0.016 0.000 2.360 14 E HA 0.395 4.734 4.350 -0.018 0.000 0.269 14 E C 0.826 177.415 176.600 -0.019 0.000 1.022 14 E CA -0.357 56.034 56.400 -0.016 0.000 0.887 14 E CB -0.367 29.321 29.700 -0.020 0.000 0.990 14 E HN 0.764 nan 8.360 nan 0.000 0.426 15 G N 1.719 110.508 108.800 -0.018 0.000 2.254 15 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.225 15 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.225 15 G C 0.417 175.304 174.900 -0.021 0.000 1.003 15 G CA -0.167 44.920 45.100 -0.021 0.000 0.622 15 G HN 1.005 nan 8.290 nan 0.000 0.507 16 A N 0.316 123.125 122.820 -0.019 0.000 2.313 16 A HA 0.717 5.027 4.320 -0.018 0.000 0.261 16 A C 0.518 178.087 177.584 -0.025 0.000 1.090 16 A CA -0.093 51.932 52.037 -0.020 0.000 0.807 16 A CB 0.293 19.284 19.000 -0.016 0.000 1.055 16 A HN 0.741 nan 8.150 nan 0.000 0.492 17 I N 1.346 121.899 120.570 -0.028 0.000 2.352 17 I HA 0.324 4.483 4.170 -0.018 0.000 0.290 17 I C 0.746 176.834 176.117 -0.048 0.000 1.036 17 I CA 0.020 61.297 61.300 -0.038 0.000 1.336 17 I CB 1.046 39.025 38.000 -0.034 0.000 1.407 17 I HN 0.657 nan 8.210 nan 0.000 0.497 18 A N 5.166 127.943 122.820 -0.072 0.000 2.301 18 A HA 0.501 4.810 4.320 -0.018 0.000 0.298 18 A C 0.011 177.510 177.584 -0.141 0.000 1.185 18 A CA -0.300 51.674 52.037 -0.105 0.000 0.830 18 A CB 0.867 19.780 19.000 -0.145 0.000 1.112 18 A HN 0.627 nan 8.150 nan 0.000 0.508 19 S N 3.171 118.800 115.700 -0.119 0.000 2.733 19 S HA 0.573 5.032 4.470 -0.018 0.000 0.307 19 S C -0.931 173.599 174.600 -0.117 0.000 1.127 19 S CA -0.561 57.567 58.200 -0.120 0.000 1.097 19 S CB -0.242 62.928 63.200 -0.051 0.000 1.003 19 S HN 0.574 nan 8.310 nan 0.000 0.477 20 L N 4.658 125.750 121.223 -0.218 0.000 2.272 20 L HA 0.576 4.905 4.340 -0.018 0.000 0.289 20 L C -0.167 176.682 176.870 -0.034 0.000 1.032 20 L CA -0.923 53.823 54.840 -0.157 0.000 0.810 20 L CB 1.100 42.926 42.059 -0.388 0.000 1.205 20 L HN 0.520 nan 8.230 nan 0.000 0.422 21 N N 1.771 120.539 118.700 0.113 0.000 2.489 21 N HA 0.581 5.310 4.740 -0.018 0.000 0.284 21 N C -0.993 174.636 175.510 0.198 0.000 1.158 21 N CA -0.476 52.656 53.050 0.136 0.000 0.965 21 N CB 1.957 40.620 38.487 0.292 0.000 1.195 21 N HN 0.541 nan 8.380 nan 0.000 0.506 22 c N 0.277 118.900 118.600 0.038 0.000 2.811 22 c HA 0.597 5.157 4.570 -0.018 0.000 0.352 22 c C -0.649 173.465 174.090 0.042 0.000 1.098 22 c CA -0.289 56.071 56.329 0.052 0.000 1.295 22 c CB 0.646 43.122 42.510 -0.058 0.000 1.758 22 c HN 0.708 nan 8.230 nan 0.000 0.488 23 T N 4.718 119.333 114.554 0.101 0.000 2.856 23 T HA 0.761 5.100 4.350 -0.018 0.000 0.283 23 T C -1.143 173.619 174.700 0.105 0.000 1.008 23 T CA -0.118 62.032 62.100 0.085 0.000 0.997 23 T CB 0.996 69.911 68.868 0.078 0.000 0.992 23 T HN 0.730 nan 8.240 nan 0.000 0.454 24 Y N -0.341 119.981 120.300 0.037 0.000 2.634 24 Y HA 0.716 5.253 4.550 -0.022 0.000 0.340 24 Y C 0.704 176.631 175.900 0.045 0.000 1.058 24 Y CA -1.098 57.024 58.100 0.036 0.000 1.081 24 Y CB 1.220 39.711 38.460 0.051 0.000 1.295 24 Y HN 0.473 nan 8.280 nan 0.000 0.487 25 S N -1.735 114.095 115.700 0.217 0.000 2.733 25 S HA 0.150 4.609 4.470 -0.018 0.000 0.247 25 S C -0.560 174.134 174.600 0.156 0.000 1.043 25 S CA -0.138 58.122 58.200 0.100 0.000 1.066 25 S CB -0.005 63.231 63.200 0.061 0.000 1.045 25 S HN 0.678 nan 8.310 nan 0.000 0.586 26 D N 2.199 122.760 120.400 0.268 0.000 2.316 26 D HA 0.307 4.936 4.640 -0.018 0.000 0.245 26 D C 1.045 177.508 176.300 0.272 0.000 1.171 26 D CA -0.279 53.840 54.000 0.198 0.000 0.856 26 D CB 0.897 41.773 40.800 0.128 0.000 1.090 26 D HN 0.120 nan 8.370 nan 0.000 0.476 27 R N 2.258 122.863 120.500 0.174 0.000 2.139 27 R HA -0.110 4.219 4.340 -0.018 0.000 0.243 27 R C 1.520 177.927 176.300 0.177 0.000 1.145 27 R CA 1.220 57.421 56.100 0.168 0.000 0.976 27 R CB 0.012 30.368 30.300 0.092 0.000 0.866 27 R HN 0.426 nan 8.270 nan 0.000 0.449 28 G N 0.120 108.997 108.800 0.128 0.000 3.314 28 G HA2 0.022 3.971 3.960 -0.018 0.000 0.238 28 G HA3 0.022 3.971 3.960 -0.018 0.000 0.238 28 G C -0.127 174.806 174.900 0.056 0.000 1.184 28 G CA -0.298 44.855 45.100 0.087 0.000 0.806 28 G HN 0.047 nan 8.290 nan 0.000 0.536 29 S N -0.307 115.441 115.700 0.081 0.000 2.576 29 S HA 0.260 4.719 4.470 -0.018 0.000 0.276 29 S C 0.762 175.270 174.600 -0.154 0.000 1.339 29 S CA -0.028 58.101 58.200 -0.118 0.000 1.039 29 S CB 1.757 64.795 63.200 -0.270 0.000 0.902 29 S HN 0.481 nan 8.310 nan 0.000 0.516 30 Q N 0.105 119.608 119.800 -0.495 0.000 2.063 30 Q HA 0.227 4.556 4.340 -0.018 0.000 0.234 30 Q C -0.668 175.023 176.000 -0.515 0.000 0.748 30 Q CA 0.095 55.718 55.803 -0.300 0.000 0.915 30 Q CB 0.983 29.652 28.738 -0.115 0.000 1.188 30 Q HN 0.553 nan 8.270 nan 0.000 0.456 31 S N 0.254 115.355 115.700 -0.999 0.000 2.557 31 S HA 0.660 5.119 4.470 -0.018 0.000 0.291 31 S C -1.384 172.213 174.600 -1.671 0.000 1.116 31 S CA -0.485 57.133 58.200 -0.970 0.000 0.992 31 S CB 0.875 63.884 63.200 -0.318 0.000 1.028 31 S HN 0.102 nan 8.310 nan 0.000 0.484 32 F N 2.514 121.741 119.950 -1.205 0.000 2.547 32 F HA 0.724 5.243 4.527 -0.013 0.000 0.316 32 F C -0.751 174.258 175.800 -1.318 0.000 1.121 32 F CA -0.819 56.564 58.000 -1.029 0.000 0.911 32 F CB 1.216 39.837 39.000 -0.632 0.000 1.179 32 F HN 0.391 nan 8.300 nan 0.000 0.443 33 F N 0.448 120.234 119.950 -0.274 0.000 2.599 33 F HA 0.567 5.082 4.527 -0.019 0.000 0.311 33 F C -1.352 174.206 175.800 -0.404 0.000 1.076 33 F CA -1.571 56.256 58.000 -0.289 0.000 0.937 33 F CB 1.718 40.580 39.000 -0.231 0.000 1.282 33 F HN 0.346 nan 8.300 nan 0.000 0.460 34 W N 1.791 123.107 121.300 0.027 0.000 2.532 34 W HA 0.636 5.304 4.660 0.014 0.000 0.321 34 W C -1.366 175.085 176.519 -0.114 0.000 1.037 34 W CA -0.619 56.728 57.345 0.003 0.000 1.220 34 W CB 1.312 30.730 29.460 -0.069 0.000 1.361 34 W HN 0.293 nan 8.180 nan 0.000 0.468 35 Y N 1.788 122.253 120.300 0.274 0.000 2.487 35 Y HA 0.565 5.103 4.550 -0.020 0.000 0.337 35 Y C 0.179 176.097 175.900 0.030 0.000 1.076 35 Y CA -1.406 56.772 58.100 0.130 0.000 1.115 35 Y CB 1.923 40.458 38.460 0.125 0.000 1.235 35 Y HN 0.250 nan 8.280 nan 0.000 0.468 36 R N 2.325 122.816 120.500 -0.015 0.000 2.494 36 R HA 0.414 4.743 4.340 -0.018 0.000 0.305 36 R C -1.503 174.559 176.300 -0.397 0.000 0.959 36 R CA -0.681 55.147 56.100 -0.453 0.000 0.864 36 R CB 1.287 31.269 30.300 -0.529 0.000 1.159 36 R HN 0.838 nan 8.270 nan 0.000 0.446 37 Q N 4.128 123.648 119.800 -0.467 0.000 2.320 37 Q HA 0.244 4.573 4.340 -0.018 0.000 0.268 37 Q C -1.642 174.194 176.000 -0.274 0.000 1.023 37 Q CA -0.738 54.890 55.803 -0.293 0.000 0.744 37 Q CB 1.022 29.675 28.738 -0.142 0.000 1.246 37 Q HN 0.559 nan 8.270 nan 0.000 0.462 38 Y N 1.047 121.310 120.300 -0.063 0.000 2.304 38 Y HA 0.156 4.696 4.550 -0.017 0.000 0.327 38 Y C 0.819 176.707 175.900 -0.020 0.000 1.209 38 Y CA -0.276 57.803 58.100 -0.034 0.000 1.299 38 Y CB 1.502 39.954 38.460 -0.014 0.000 1.249 38 Y HN 0.520 nan 8.280 nan 0.000 0.519 39 S N 1.721 117.520 115.700 0.167 0.000 2.509 39 S HA 0.333 4.792 4.470 -0.018 0.000 0.287 39 S C 1.052 175.695 174.600 0.072 0.000 1.248 39 S CA 0.845 59.098 58.200 0.089 0.000 1.089 39 S CB -0.792 62.456 63.200 0.079 0.000 0.900 39 S HN 1.142 nan 8.310 nan 0.000 0.496 40 G N 4.334 113.162 108.800 0.046 0.000 2.195 40 G HA2 -0.158 3.791 3.960 -0.018 0.000 0.224 40 G HA3 -0.158 3.791 3.960 -0.018 0.000 0.224 40 G C 0.062 174.983 174.900 0.034 0.000 0.990 40 G CA 0.105 45.225 45.100 0.034 0.000 0.639 40 G HN 0.656 nan 8.290 nan 0.000 0.514 41 K N 0.255 120.686 120.400 0.052 0.000 2.331 41 K HA 0.731 5.040 4.320 -0.018 0.000 0.238 41 K C 0.313 176.927 176.600 0.023 0.000 1.058 41 K CA 0.024 56.344 56.287 0.055 0.000 0.871 41 K CB 1.496 34.066 32.500 0.118 0.000 1.292 41 K HN 0.541 nan 8.250 nan 0.000 0.470 42 S N 0.445 116.157 115.700 0.020 0.000 2.616 42 S HA 0.448 4.907 4.470 -0.018 0.000 0.277 42 S C -2.571 172.022 174.600 -0.012 0.000 1.234 42 S CA -1.222 56.971 58.200 -0.012 0.000 1.028 42 S CB 0.822 64.020 63.200 -0.003 0.000 0.988 42 S HN 0.180 nan 8.310 nan 0.000 0.522 43 P HA 0.217 nan 4.420 nan 0.000 0.266 43 P C -0.689 176.688 177.300 0.129 0.000 1.215 43 P CA 0.056 63.156 63.100 0.000 0.000 0.763 43 P CB 0.277 31.905 31.700 -0.120 0.000 0.806 44 E N 3.066 123.340 120.200 0.123 0.000 2.179 44 E HA 0.299 4.638 4.350 -0.018 0.000 0.275 44 E C -0.899 175.772 176.600 0.118 0.000 0.945 44 E CA -1.053 55.420 56.400 0.123 0.000 0.792 44 E CB 0.966 30.698 29.700 0.053 0.000 1.125 44 E HN 0.244 nan 8.360 nan 0.000 0.397 45 L N 5.726 126.950 121.223 0.001 0.000 2.367 45 L HA 0.185 4.514 4.340 -0.018 0.000 0.275 45 L C 0.451 177.238 176.870 -0.138 0.000 1.129 45 L CA 0.644 55.285 54.840 -0.332 0.000 0.839 45 L CB 0.651 42.469 42.059 -0.402 0.000 1.133 45 L HN 0.713 nan 8.230 nan 0.000 0.453 46 I N 1.223 121.712 120.570 -0.135 0.000 4.624 46 I HA 0.395 4.554 4.170 -0.018 0.000 0.327 46 I C -0.298 175.823 176.117 0.007 0.000 1.295 46 I CA -0.085 61.198 61.300 -0.029 0.000 1.267 46 I CB 0.522 38.451 38.000 -0.118 0.000 1.249 46 I HN 0.369 nan 8.210 nan 0.000 0.440 47 M N 1.855 121.458 119.600 0.004 0.000 2.277 47 M HA 0.445 4.914 4.480 -0.018 0.000 0.282 47 M C -1.389 174.980 176.300 0.115 0.000 1.074 47 M CA -0.366 54.979 55.300 0.075 0.000 0.954 47 M CB 2.117 34.763 32.600 0.077 0.000 1.672 47 M HN 0.015 nan 8.290 nan 0.000 0.471 48 S N 3.984 119.735 115.700 0.086 0.000 2.473 48 S HA 0.809 5.268 4.470 -0.018 0.000 0.307 48 S C -0.542 173.873 174.600 -0.309 0.000 1.094 48 S CA -0.691 57.483 58.200 -0.044 0.000 1.070 48 S CB 2.163 65.460 63.200 0.160 0.000 1.019 48 S HN 0.718 nan 8.310 nan 0.000 0.480 49 I N 2.262 122.476 120.570 -0.595 0.000 2.730 49 I HA 0.458 4.617 4.170 -0.018 0.000 0.298 49 I C -1.169 174.576 176.117 -0.620 0.000 1.089 49 I CA -0.787 60.253 61.300 -0.433 0.000 1.041 49 I CB 1.916 39.833 38.000 -0.138 0.000 1.235 49 I HN 0.799 nan 8.210 nan 0.000 0.423 50 Y N 2.559 122.887 120.300 0.046 0.000 2.476 50 Y HA 0.262 4.804 4.550 -0.013 0.000 0.274 50 Y C 0.569 176.529 175.900 0.101 0.000 1.120 50 Y CA -0.391 57.755 58.100 0.077 0.000 1.214 50 Y CB 0.465 38.930 38.460 0.007 0.000 1.285 50 Y HN 0.403 nan 8.280 nan 0.000 0.520 51 S N 0.077 115.891 115.700 0.190 0.000 2.600 51 S HA 0.381 4.840 4.470 -0.018 0.000 0.300 51 S C -0.874 173.758 174.600 0.054 0.000 1.087 51 S CA -1.092 57.179 58.200 0.118 0.000 0.965 51 S CB 1.530 64.791 63.200 0.102 0.000 1.089 51 S HN 0.009 nan 8.310 nan 0.000 0.496 52 N N 1.117 119.838 118.700 0.035 0.000 2.454 52 N HA 0.563 5.292 4.740 -0.018 0.000 0.254 52 N C 0.719 176.240 175.510 0.018 0.000 1.228 52 N CA 1.595 54.652 53.050 0.011 0.000 0.900 52 N CB 0.337 38.832 38.487 0.014 0.000 1.089 52 N HN 1.131 nan 8.380 nan 0.000 0.449 53 G N 1.397 110.204 108.800 0.013 0.000 2.306 53 G HA2 -0.115 3.834 3.960 -0.018 0.000 0.262 53 G HA3 -0.115 3.834 3.960 -0.018 0.000 0.262 53 G C -1.814 173.097 174.900 0.019 0.000 1.263 53 G CA -0.769 44.342 45.100 0.019 0.000 1.088 53 G HN 0.495 nan 8.290 nan 0.000 0.489 54 D N 0.827 121.240 120.400 0.022 0.000 2.192 54 D HA 0.612 5.241 4.640 -0.018 0.000 0.246 54 D C -0.080 176.236 176.300 0.027 0.000 1.042 54 D CA -0.102 53.910 54.000 0.021 0.000 0.847 54 D CB 1.947 42.758 40.800 0.019 0.000 1.186 54 D HN 0.608 nan 8.370 nan 0.000 0.461 55 K N 1.432 121.850 120.400 0.030 0.000 2.376 55 K HA 0.305 4.614 4.320 -0.018 0.000 0.257 55 K C -1.009 175.619 176.600 0.047 0.000 0.939 55 K CA -0.570 55.742 56.287 0.042 0.000 0.809 55 K CB 1.597 34.127 32.500 0.049 0.000 1.121 55 K HN 0.305 nan 8.250 nan 0.000 0.425 56 E N 3.365 123.594 120.200 0.047 0.000 2.165 56 E HA 0.133 4.472 4.350 -0.018 0.000 0.266 56 E C -1.674 174.961 176.600 0.059 0.000 0.889 56 E CA -0.646 55.783 56.400 0.049 0.000 0.756 56 E CB 1.305 31.021 29.700 0.027 0.000 1.131 56 E HN 0.499 nan 8.360 nan 0.000 0.411 57 D N 3.817 124.269 120.400 0.086 0.000 2.389 57 D HA 0.411 5.041 4.640 -0.018 0.000 0.256 57 D C -0.083 176.231 176.300 0.024 0.000 1.239 57 D CA 0.614 54.661 54.000 0.079 0.000 0.925 57 D CB 0.707 41.584 40.800 0.127 0.000 1.145 57 D HN 0.750 nan 8.370 nan 0.000 0.542 62 F N 1.515 121.438 119.950 -0.046 0.000 2.385 62 F HA 0.485 4.993 4.527 -0.032 0.000 0.336 62 F C 0.681 176.436 175.800 -0.075 0.000 1.100 62 F CA -0.321 57.631 58.000 -0.080 0.000 1.116 62 F CB 1.550 40.511 39.000 -0.066 0.000 1.166 62 F HN -0.304 nan 8.300 nan 0.000 0.511 63 T N 2.125 116.740 114.554 0.101 0.000 2.949 63 T HA 0.685 5.024 4.350 -0.018 0.000 0.300 63 T C -0.572 174.101 174.700 -0.045 0.000 0.988 63 T CA -0.655 61.461 62.100 0.026 0.000 0.993 63 T CB 1.311 70.180 68.868 0.002 0.000 0.984 63 T HN 0.745 nan 8.240 nan 0.000 0.442 64 A N 3.628 126.432 122.820 -0.026 0.000 2.312 64 A HA 0.784 5.093 4.320 -0.018 0.000 0.328 64 A C -0.268 177.316 177.584 0.001 0.000 1.158 64 A CA -0.724 51.291 52.037 -0.035 0.000 0.821 64 A CB 0.846 19.878 19.000 0.054 0.000 1.170 64 A HN 0.776 nan 8.150 nan 0.000 0.490 65 Q N -0.104 119.698 119.800 0.004 0.000 2.399 65 Q HA 0.700 5.029 4.340 -0.018 0.000 0.276 65 Q C -1.642 174.346 176.000 -0.019 0.000 1.098 65 Q CA -0.866 54.944 55.803 0.011 0.000 0.827 65 Q CB 2.564 31.330 28.738 0.048 0.000 1.386 65 Q HN 0.558 nan 8.270 nan 0.000 0.443 66 L N 1.800 123.005 121.223 -0.030 0.000 2.409 66 L HA 0.521 4.850 4.340 -0.018 0.000 0.272 66 L C -1.742 175.106 176.870 -0.036 0.000 0.980 66 L CA -0.250 54.526 54.840 -0.105 0.000 0.826 66 L CB 1.892 43.831 42.059 -0.201 0.000 1.268 66 L HN 0.571 nan 8.230 nan 0.000 0.407 67 N N 3.532 122.233 118.700 0.001 0.000 2.664 67 N HA 0.290 5.019 4.740 -0.018 0.000 0.257 67 N C 0.302 175.807 175.510 -0.008 0.000 1.108 67 N CA -0.262 52.802 53.050 0.022 0.000 0.822 67 N CB 0.970 39.503 38.487 0.076 0.000 1.199 67 N HN 0.637 nan 8.380 nan 0.000 0.529 68 K N 0.736 121.116 120.400 -0.034 0.000 2.211 68 K HA -0.099 4.210 4.320 -0.018 0.000 0.204 68 K C 1.426 178.043 176.600 0.027 0.000 1.047 68 K CA 1.365 57.671 56.287 0.032 0.000 0.935 68 K CB 0.174 32.716 32.500 0.070 0.000 0.728 68 K HN 0.493 nan 8.250 nan 0.000 0.452 69 A N 0.227 123.049 122.820 0.003 0.000 2.014 69 A HA -0.052 4.257 4.320 -0.018 0.000 0.218 69 A C 2.028 179.589 177.584 -0.040 0.000 1.163 69 A CA 1.430 53.461 52.037 -0.009 0.000 0.652 69 A CB 0.003 18.997 19.000 -0.009 0.000 0.808 69 A HN 0.145 nan 8.150 nan 0.000 0.449 70 S N -1.731 113.935 115.700 -0.056 0.000 2.559 70 S HA 0.221 4.680 4.470 -0.018 0.000 0.226 70 S C -0.162 174.357 174.600 -0.134 0.000 1.000 70 S CA -0.081 58.065 58.200 -0.090 0.000 0.948 70 S CB -0.115 63.019 63.200 -0.110 0.000 0.870 70 S HN 0.545 nan 8.310 nan 0.000 0.497 71 Q N 0.267 119.954 119.800 -0.188 0.000 2.456 71 Q HA -0.209 4.120 4.340 -0.018 0.000 0.325 71 Q C -1.231 174.508 176.000 -0.435 0.000 1.453 71 Q CA 0.584 56.040 55.803 -0.578 0.000 0.848 71 Q CB -1.623 26.615 28.738 -0.833 0.000 1.123 71 Q HN 0.629 nan 8.270 nan 0.000 0.374 72 Y N -0.608 119.555 120.300 -0.229 0.000 2.401 72 Y HA 0.563 5.084 4.550 -0.049 0.000 0.330 72 Y C -1.176 174.720 175.900 -0.007 0.000 1.071 72 Y CA -0.892 57.163 58.100 -0.076 0.000 1.049 72 Y CB 1.493 39.907 38.460 -0.076 0.000 1.239 72 Y HN -0.012 nan 8.280 nan 0.000 0.437 73 V N 5.040 124.727 119.914 -0.377 0.000 2.495 73 V HA 0.770 4.879 4.120 -0.018 0.000 0.298 73 V C -0.255 175.659 176.094 -0.300 0.000 1.031 73 V CA -0.360 61.766 62.300 -0.290 0.000 0.871 73 V CB 1.023 32.748 31.823 -0.163 0.000 0.988 73 V HN 0.838 nan 8.190 nan 0.000 0.432 74 S N 4.409 120.010 115.700 -0.165 0.000 2.751 74 S HA 0.958 5.417 4.470 -0.018 0.000 0.310 74 S C -1.097 173.426 174.600 -0.129 0.000 1.128 74 S CA -0.853 57.287 58.200 -0.101 0.000 0.931 74 S CB 2.185 65.275 63.200 -0.182 0.000 1.177 74 S HN 1.029 nan 8.310 nan 0.000 0.530 75 L N 1.130 122.065 121.223 -0.480 0.000 2.661 75 L HA 0.514 4.843 4.340 -0.018 0.000 0.263 75 L C -2.039 174.536 176.870 -0.492 0.000 0.956 75 L CA -0.544 53.846 54.840 -0.750 0.000 0.918 75 L CB 1.608 42.623 42.059 -1.739 0.000 1.280 75 L HN 0.713 nan 8.230 nan 0.000 0.416 76 L N 5.810 126.870 121.223 -0.272 0.000 2.312 76 L HA 0.503 4.833 4.340 -0.018 0.000 0.281 76 L C -0.075 176.730 176.870 -0.108 0.000 1.070 76 L CA -0.138 54.601 54.840 -0.167 0.000 0.805 76 L CB 1.429 43.438 42.059 -0.083 0.000 1.174 76 L HN 0.584 nan 8.230 nan 0.000 0.434 77 I N 3.839 124.350 120.570 -0.098 0.000 2.371 77 I HA 0.348 4.507 4.170 -0.018 0.000 0.282 77 I C 0.471 176.573 176.117 -0.026 0.000 1.031 77 I CA -0.487 60.822 61.300 0.014 0.000 1.180 77 I CB 1.106 39.098 38.000 -0.012 0.000 1.336 77 I HN 0.497 nan 8.210 nan 0.000 0.467 78 R N 4.758 125.240 120.500 -0.030 0.000 2.308 78 R HA 0.126 4.455 4.340 -0.018 0.000 0.305 78 R C -0.435 175.834 176.300 -0.052 0.000 1.053 78 R CA -0.135 55.939 56.100 -0.043 0.000 0.957 78 R CB 0.603 30.877 30.300 -0.043 0.000 1.022 78 R HN 0.723 nan 8.270 nan 0.000 0.461 79 D N 1.917 122.292 120.400 -0.041 0.000 3.437 79 D HA -0.147 4.482 4.640 -0.018 0.000 0.243 79 D C -1.294 174.986 176.300 -0.035 0.000 1.104 79 D CA 0.652 54.630 54.000 -0.038 0.000 1.009 79 D CB -0.390 40.384 40.800 -0.043 0.000 0.937 79 D HN 0.421 nan 8.370 nan 0.000 0.417 80 S N 1.892 117.579 115.700 -0.022 0.000 2.516 80 S HA 0.229 4.688 4.470 -0.018 0.000 0.282 80 S C 0.344 174.946 174.600 0.003 0.000 1.286 80 S CA -0.578 57.619 58.200 -0.004 0.000 1.066 80 S CB 1.464 64.666 63.200 0.003 0.000 0.884 80 S HN 0.432 nan 8.310 nan 0.000 0.491 81 Q N 2.663 122.474 119.800 0.018 0.000 2.212 81 Q HA 0.360 4.689 4.340 -0.018 0.000 0.238 81 Q C -1.711 174.314 176.000 0.041 0.000 0.955 81 Q CA -2.066 53.749 55.803 0.020 0.000 0.906 81 Q CB 0.329 29.080 28.738 0.022 0.000 1.215 81 Q HN 0.223 nan 8.270 nan 0.000 0.478 82 P HA -0.096 nan 4.420 nan 0.000 0.218 82 P C 0.194 177.535 177.300 0.069 0.000 1.149 82 P CA 1.237 64.357 63.100 0.033 0.000 0.817 82 P CB 0.186 31.888 31.700 0.003 0.000 0.785 83 S N -1.637 114.109 115.700 0.076 0.000 2.786 83 S HA 0.025 4.485 4.470 -0.018 0.000 0.223 83 S C 0.930 175.697 174.600 0.278 0.000 0.956 83 S CA 0.218 58.489 58.200 0.120 0.000 0.961 83 S CB -0.864 62.379 63.200 0.071 0.000 0.784 83 S HN 0.047 nan 8.310 nan 0.000 0.519 84 D N 1.547 122.098 120.400 0.251 0.000 2.360 84 D HA 0.120 4.750 4.640 -0.018 0.000 0.210 84 D C -0.160 176.364 176.300 0.373 0.000 1.047 84 D CA 0.171 54.371 54.000 0.333 0.000 0.854 84 D CB 0.233 41.175 40.800 0.235 0.000 0.936 84 D HN 0.309 nan 8.370 nan 0.000 0.514 85 S N 1.023 116.905 115.700 0.304 0.000 2.507 85 S HA 0.448 4.907 4.470 -0.018 0.000 0.299 85 S C 0.303 175.089 174.600 0.310 0.000 1.214 85 S CA -0.232 58.128 58.200 0.268 0.000 1.137 85 S CB 0.571 63.879 63.200 0.181 0.000 1.009 85 S HN 0.318 nan 8.310 nan 0.000 0.512 86 A N 2.783 125.740 122.820 0.228 0.000 2.493 86 A HA 0.803 5.112 4.320 -0.018 0.000 0.300 86 A C -0.331 177.267 177.584 0.024 0.000 1.152 86 A CA -0.763 51.278 52.037 0.006 0.000 0.643 86 A CB 0.855 19.566 19.000 -0.480 0.000 1.316 86 A HN 0.547 nan 8.150 nan 0.000 0.469 87 T N -0.493 113.995 114.554 -0.110 0.000 2.824 87 T HA 0.660 4.999 4.350 -0.018 0.000 0.280 87 T C -1.645 172.978 174.700 -0.130 0.000 0.995 87 T CA -0.108 61.993 62.100 0.003 0.000 1.009 87 T CB 0.253 69.148 68.868 0.044 0.000 0.955 87 T HN 0.442 nan 8.240 nan 0.000 0.452 88 Y N 4.461 124.821 120.300 0.100 0.000 2.334 88 Y HA 0.504 5.061 4.550 0.012 0.000 0.336 88 Y C -0.121 175.965 175.900 0.310 0.000 0.960 88 Y CA -1.340 56.871 58.100 0.185 0.000 1.164 88 Y CB 1.258 39.796 38.460 0.130 0.000 1.155 88 Y HN 0.372 nan 8.280 nan 0.000 0.478 89 L N 4.141 125.598 121.223 0.390 0.000 2.257 89 L HA 0.250 4.579 4.340 -0.018 0.000 0.290 89 L C 0.069 177.077 176.870 0.230 0.000 1.044 89 L CA -0.495 54.529 54.840 0.306 0.000 0.810 89 L CB 0.730 42.944 42.059 0.259 0.000 1.193 89 L HN 0.769 nan 8.230 nan 0.000 0.425 90 c N 4.775 123.320 118.600 -0.091 0.000 2.435 90 c HA 0.813 5.372 4.570 -0.018 0.000 0.375 90 c C 0.420 174.315 174.090 -0.325 0.000 1.281 90 c CA -0.499 55.438 56.329 -0.652 0.000 1.963 90 c CB -0.026 42.023 42.510 -0.768 0.000 2.490 90 c HN 0.935 nan 8.230 nan 0.000 0.557 91 A N 5.271 127.872 122.820 -0.364 0.000 2.393 91 A HA 0.811 5.120 4.320 -0.018 0.000 0.306 91 A C -1.252 176.160 177.584 -0.287 0.000 1.050 91 A CA -0.415 51.370 52.037 -0.420 0.000 0.724 91 A CB 1.569 20.242 19.000 -0.545 0.000 1.248 91 A HN 0.990 nan 8.150 nan 0.000 0.424 92 V N 1.190 120.906 119.914 -0.330 0.000 2.686 92 V HA 0.789 4.899 4.120 -0.018 0.000 0.306 92 V C 0.072 175.968 176.094 -0.330 0.000 1.065 92 V CA -0.141 61.940 62.300 -0.364 0.000 0.894 92 V CB 2.004 33.627 31.823 -0.333 0.000 1.004 92 V HN 1.142 nan 8.190 nan 0.000 0.424 99 D N 0.140 120.521 120.400 -0.033 0.000 2.755 99 D HA 0.276 4.905 4.640 -0.018 0.000 0.277 99 D C 0.344 176.664 176.300 0.033 0.000 1.261 99 D CA -0.020 53.974 54.000 -0.010 0.000 0.759 99 D CB 1.086 41.884 40.800 -0.003 0.000 1.279 99 D HN -0.113 nan 8.370 nan 0.000 0.420 100 S N -0.715 114.987 115.700 0.004 0.000 2.409 100 S HA -0.182 4.277 4.470 -0.018 0.000 0.237 100 S C 0.715 175.441 174.600 0.210 0.000 1.060 100 S CA 1.737 59.952 58.200 0.025 0.000 1.052 100 S CB -0.296 62.817 63.200 -0.145 0.000 0.871 100 S HN 0.503 nan 8.310 nan 0.000 0.465 101 W N 1.146 122.440 121.300 -0.010 0.000 3.103 101 W HA 0.462 5.111 4.660 -0.019 0.000 0.325 101 W C 1.022 177.534 176.519 -0.011 0.000 1.170 101 W CA -1.023 56.317 57.345 -0.009 0.000 1.712 101 W CB -0.805 28.650 29.460 -0.008 0.000 1.068 101 W HN 0.139 nan 8.180 nan 0.000 0.592 102 G N 1.643 110.555 108.800 0.188 0.000 2.415 102 G HA2 0.277 4.226 3.960 -0.018 0.000 0.269 102 G HA3 0.277 4.226 3.960 -0.018 0.000 0.269 102 G C -0.170 174.763 174.900 0.056 0.000 1.209 102 G CA -0.438 44.717 45.100 0.091 0.000 0.835 102 G HN -0.259 nan 8.290 nan 0.000 0.534 103 K N -0.045 120.374 120.400 0.032 0.000 2.561 103 K HA 0.024 4.333 4.320 -0.018 0.000 0.280 103 K C 0.183 176.779 176.600 -0.007 0.000 0.975 103 K CA -0.178 56.121 56.287 0.020 0.000 1.024 103 K CB 0.536 33.047 32.500 0.019 0.000 0.883 103 K HN 0.274 nan 8.250 nan 0.000 0.496 104 L N 4.748 125.967 121.223 -0.006 0.000 2.295 104 L HA 0.113 4.442 4.340 -0.018 0.000 0.288 104 L C -0.646 176.134 176.870 -0.150 0.000 1.079 104 L CA 0.237 55.010 54.840 -0.111 0.000 0.830 104 L CB 0.422 42.416 42.059 -0.109 0.000 1.200 104 L HN 0.451 nan 8.230 nan 0.000 0.438 105 Q N 4.913 124.601 119.800 -0.187 0.000 2.288 105 Q HA 0.282 4.611 4.340 -0.018 0.000 0.258 105 Q C -1.031 174.819 176.000 -0.251 0.000 0.957 105 Q CA 0.234 55.971 55.803 -0.110 0.000 0.919 105 Q CB 0.984 29.686 28.738 -0.059 0.000 1.185 105 Q HN 0.436 nan 8.270 nan 0.000 0.408 106 F N -0.153 119.770 119.950 -0.045 0.000 2.450 106 F HA 0.525 5.040 4.527 -0.020 0.000 0.332 106 F C 1.191 176.967 175.800 -0.040 0.000 1.093 106 F CA -0.592 57.371 58.000 -0.061 0.000 1.003 106 F CB 1.470 40.415 39.000 -0.093 0.000 1.151 106 F HN 0.519 nan 8.300 nan 0.000 0.474 107 G N 0.433 109.311 108.800 0.130 0.000 2.616 107 G HA2 0.411 4.360 3.960 -0.018 0.000 0.268 107 G HA3 0.411 4.360 3.960 -0.018 0.000 0.268 107 G C 0.679 175.647 174.900 0.113 0.000 1.213 107 G CA -0.132 45.026 45.100 0.095 0.000 0.926 107 G HN 0.878 nan 8.290 nan 0.000 0.523 108 A N -0.916 121.956 122.820 0.087 0.000 2.015 108 A HA 0.489 4.798 4.320 -0.018 0.000 0.219 108 A C 1.527 179.159 177.584 0.079 0.000 1.163 108 A CA 1.680 53.759 52.037 0.069 0.000 0.646 108 A CB -0.840 18.196 19.000 0.060 0.000 0.806 108 A HN 2.578 nan 8.150 nan 0.000 0.448 109 G N -2.213 106.656 108.800 0.114 0.000 2.784 109 G HA2 0.249 4.199 3.960 -0.018 0.000 0.686 109 G HA3 0.249 4.199 3.960 -0.018 0.000 0.686 109 G C -0.276 174.715 174.900 0.153 0.000 1.156 109 G CA -0.109 45.080 45.100 0.147 0.000 0.757 109 G HN 1.194 nan 8.290 nan 0.000 0.642 110 T N 0.278 114.955 114.554 0.206 0.000 2.794 110 T HA 0.614 4.953 4.350 -0.018 0.000 0.280 110 T C 0.195 175.008 174.700 0.189 0.000 0.987 110 T CA -0.059 62.147 62.100 0.177 0.000 0.993 110 T CB 1.471 70.444 68.868 0.176 0.000 0.939 110 T HN 0.820 nan 8.240 nan 0.000 0.449 111 Q N 4.299 124.184 119.800 0.142 0.000 2.337 111 Q HA 0.467 4.796 4.340 -0.018 0.000 0.255 111 Q C -1.157 174.931 176.000 0.146 0.000 0.997 111 Q CA -0.605 55.282 55.803 0.141 0.000 0.925 111 Q CB 0.660 29.460 28.738 0.102 0.000 1.212 111 Q HN 0.603 nan 8.270 nan 0.000 0.436 112 V N 5.138 125.173 119.914 0.201 0.000 2.370 112 V HA 0.310 4.419 4.120 -0.018 0.000 0.279 112 V C -0.267 175.916 176.094 0.149 0.000 1.029 112 V CA -0.696 61.700 62.300 0.159 0.000 0.870 112 V CB 1.543 33.457 31.823 0.151 0.000 0.984 112 V HN 0.556 nan 8.190 nan 0.000 0.451 113 V N 5.747 125.722 119.914 0.101 0.000 2.347 113 V HA 0.366 4.475 4.120 -0.018 0.000 0.280 113 V C -0.035 176.101 176.094 0.069 0.000 1.021 113 V CA -0.652 61.703 62.300 0.091 0.000 0.847 113 V CB 1.666 33.535 31.823 0.076 0.000 0.990 113 V HN 0.602 nan 8.190 nan 0.000 0.444 114 V N 4.772 124.730 119.914 0.072 0.000 2.334 114 V HA 0.298 4.407 4.120 -0.018 0.000 0.267 114 V C 0.768 176.877 176.094 0.025 0.000 1.040 114 V CA -0.359 61.968 62.300 0.046 0.000 0.866 114 V CB 1.156 33.011 31.823 0.054 0.000 1.019 114 V HN 1.022 nan 8.190 nan 0.000 0.468 115 T N 4.985 119.546 114.554 0.011 0.000 2.856 115 T HA 0.482 4.821 4.350 -0.018 0.000 0.292 115 T C -2.259 172.422 174.700 -0.032 0.000 0.980 115 T CA -1.785 60.309 62.100 -0.009 0.000 1.091 115 T CB 1.642 70.509 68.868 -0.001 0.000 0.936 115 T HN 0.482 nan 8.240 nan 0.000 0.503 116 P HA 0.273 nan 4.420 nan 0.000 0.276 116 P C -0.752 176.494 177.300 -0.091 0.000 1.244 116 P CA -0.509 62.541 63.100 -0.083 0.000 0.801 116 P CB 0.670 32.295 31.700 -0.124 0.000 1.006 117 D N 1.872 122.221 120.400 -0.085 0.000 2.338 117 D HA 0.193 4.822 4.640 -0.018 0.000 0.255 117 D C 0.112 176.340 176.300 -0.121 0.000 1.237 117 D CA 0.344 54.295 54.000 -0.082 0.000 0.883 117 D CB -0.152 40.610 40.800 -0.064 0.000 1.087 117 D HN 0.243 nan 8.370 nan 0.000 0.485 118 I N 0.247 120.741 120.570 -0.128 0.000 2.428 118 I HA 0.193 4.352 4.170 -0.018 0.000 0.279 118 I C 1.180 177.226 176.117 -0.118 0.000 1.040 118 I CA -0.640 60.555 61.300 -0.176 0.000 1.171 118 I CB 1.424 39.279 38.000 -0.241 0.000 1.312 118 I HN -0.030 nan 8.210 nan 0.000 0.470 119 Q N 3.527 123.270 119.800 -0.095 0.000 2.061 119 Q HA -0.116 4.213 4.340 -0.018 0.000 0.204 119 Q C 0.085 176.065 176.000 -0.034 0.000 0.984 119 Q CA 1.586 57.359 55.803 -0.050 0.000 0.846 119 Q CB -0.202 28.518 28.738 -0.030 0.000 0.902 119 Q HN 0.934 nan 8.270 nan 0.000 0.421 120 N N 0.200 118.883 118.700 -0.029 0.000 2.594 120 N HA 0.231 4.960 4.740 -0.018 0.000 0.280 120 N C -2.928 172.575 175.510 -0.012 0.000 1.156 120 N CA -1.365 51.676 53.050 -0.015 0.000 0.831 120 N CB 1.401 39.888 38.487 -0.000 0.000 1.379 120 N HN -0.169 nan 8.380 nan 0.000 0.536 121 P HA 0.283 nan 4.420 nan 0.000 0.274 121 P C -1.098 176.197 177.300 -0.007 0.000 1.231 121 P CA 0.082 63.162 63.100 -0.033 0.000 0.790 121 P CB 0.907 32.586 31.700 -0.034 0.000 0.951 122 D N 0.722 121.121 120.400 -0.002 0.000 2.402 122 D HA 0.192 4.821 4.640 -0.018 0.000 0.252 122 D C -2.844 173.460 176.300 0.005 0.000 1.294 122 D CA -1.970 52.024 54.000 -0.010 0.000 0.948 122 D CB 1.187 41.952 40.800 -0.058 0.000 1.202 122 D HN 0.102 nan 8.370 nan 0.000 0.561 123 P HA 0.311 nan 4.420 nan 0.000 0.262 123 P C -0.703 176.622 177.300 0.042 0.000 1.182 123 P CA 0.108 63.251 63.100 0.072 0.000 0.761 123 P CB 0.925 32.706 31.700 0.136 0.000 0.795 124 A N 3.085 125.916 122.820 0.018 0.000 2.589 124 A HA 0.556 4.865 4.320 -0.018 0.000 0.296 124 A C -1.363 176.093 177.584 -0.214 0.000 1.062 124 A CA -0.564 51.383 52.037 -0.150 0.000 0.686 124 A CB 1.479 20.337 19.000 -0.237 0.000 1.282 124 A HN 0.240 nan 8.150 nan 0.000 0.404 125 V N 2.350 122.123 119.914 -0.235 0.000 2.378 125 V HA 0.545 4.655 4.120 -0.018 0.000 0.288 125 V C -1.268 174.747 176.094 -0.132 0.000 1.016 125 V CA -0.334 61.943 62.300 -0.039 0.000 0.840 125 V CB 0.639 32.644 31.823 0.303 0.000 0.994 125 V HN 0.739 nan 8.190 nan 0.000 0.431 126 Y N 2.130 122.600 120.300 0.283 0.000 2.487 126 Y HA 0.638 5.177 4.550 -0.018 0.000 0.337 126 Y C 0.222 176.254 175.900 0.221 0.000 1.076 126 Y CA -0.980 57.259 58.100 0.232 0.000 1.115 126 Y CB 1.481 40.053 38.460 0.187 0.000 1.235 126 Y HN 0.541 nan 8.280 nan 0.000 0.468 127 Q N 2.115 122.124 119.800 0.349 0.000 2.271 127 Q HA 0.647 4.976 4.340 -0.018 0.000 0.258 127 Q C -1.793 174.329 176.000 0.204 0.000 0.936 127 Q CA -0.572 55.380 55.803 0.249 0.000 0.909 127 Q CB 0.929 29.783 28.738 0.192 0.000 1.253 127 Q HN 0.697 nan 8.270 nan 0.000 0.440 128 L N 3.801 125.129 121.223 0.175 0.000 2.341 128 L HA 0.629 4.958 4.340 -0.018 0.000 0.278 128 L C -0.174 176.754 176.870 0.097 0.000 1.005 128 L CA -1.155 53.759 54.840 0.123 0.000 0.818 128 L CB 1.366 43.493 42.059 0.114 0.000 1.259 128 L HN 0.513 nan 8.230 nan 0.000 0.418 129 R N 1.456 122.000 120.500 0.073 0.000 2.532 129 R HA 0.324 4.653 4.340 -0.018 0.000 0.272 129 R C -0.571 175.753 176.300 0.040 0.000 1.032 129 R CA -0.762 55.373 56.100 0.058 0.000 1.089 129 R CB 1.398 31.728 30.300 0.051 0.000 1.098 129 R HN 0.664 nan 8.270 nan 0.000 0.526 130 D N -0.664 119.754 120.400 0.030 0.000 2.447 130 D HA 0.027 4.657 4.640 -0.018 0.000 0.265 130 D C 0.278 176.585 176.300 0.012 0.000 1.250 130 D CA -0.507 53.502 54.000 0.015 0.000 1.046 130 D CB 0.366 41.169 40.800 0.004 0.000 1.095 130 D HN 0.374 nan 8.370 nan 0.000 0.555 131 S N -2.323 113.380 115.700 0.005 0.000 2.572 131 S HA 0.254 4.713 4.470 -0.018 0.000 0.228 131 S C 0.574 175.176 174.600 0.003 0.000 0.963 131 S CA -0.364 57.838 58.200 0.004 0.000 0.939 131 S CB 0.124 63.324 63.200 -0.000 0.000 0.804 131 S HN 0.428 nan 8.310 nan 0.000 0.480 132 K N -0.031 120.371 120.400 0.004 0.000 1.874 132 K HA 0.436 4.745 4.320 -0.018 0.000 0.255 132 K C -0.940 175.665 176.600 0.009 0.000 0.748 132 K CA -0.583 55.706 56.287 0.004 0.000 0.571 132 K CB 1.048 33.547 32.500 -0.001 0.000 1.921 132 K HN -0.043 nan 8.250 nan 0.000 0.615 133 S N 0.765 116.470 115.700 0.008 0.000 2.422 133 S HA 0.213 4.672 4.470 -0.018 0.000 0.226 133 S C -1.314 173.294 174.600 0.014 0.000 1.242 133 S CA -0.188 58.020 58.200 0.013 0.000 1.231 133 S CB 0.163 63.371 63.200 0.013 0.000 1.067 133 S HN 0.378 nan 8.310 nan 0.000 0.462 134 S N 1.909 117.616 115.700 0.011 0.000 2.512 134 S HA 0.270 4.729 4.470 -0.018 0.000 0.291 134 S C -0.705 173.911 174.600 0.027 0.000 1.151 134 S CA -0.585 57.621 58.200 0.012 0.000 1.120 134 S CB 0.056 63.251 63.200 -0.008 0.000 1.029 134 S HN 0.505 nan 8.310 nan 0.000 0.485 135 D N 4.915 125.340 120.400 0.043 0.000 2.619 135 D HA 0.092 4.721 4.640 -0.018 0.000 0.238 135 D C 0.464 176.820 176.300 0.093 0.000 1.158 135 D CA 0.678 54.714 54.000 0.061 0.000 1.251 135 D CB 0.054 40.889 40.800 0.059 0.000 1.134 135 D HN 0.489 nan 8.370 nan 0.000 0.487 136 K N -1.283 119.174 120.400 0.095 0.000 2.533 136 K HA 0.742 5.051 4.320 -0.018 0.000 0.284 136 K C -0.880 175.794 176.600 0.122 0.000 1.025 136 K CA -0.937 55.438 56.287 0.148 0.000 0.900 136 K CB 1.525 34.156 32.500 0.218 0.000 1.519 136 K HN -0.062 nan 8.250 nan 0.000 0.432 137 S N -0.160 115.641 115.700 0.168 0.000 2.564 137 S HA 0.572 5.031 4.470 -0.018 0.000 0.274 137 S C -1.443 173.280 174.600 0.205 0.000 1.124 137 S CA -0.703 57.586 58.200 0.149 0.000 0.869 137 S CB 2.030 65.308 63.200 0.130 0.000 1.105 137 S HN 0.364 nan 8.310 nan 0.000 0.472 138 V N 1.781 121.806 119.914 0.184 0.000 2.495 138 V HA 0.425 4.534 4.120 -0.018 0.000 0.298 138 V C -0.538 175.710 176.094 0.257 0.000 1.031 138 V CA -0.643 61.796 62.300 0.232 0.000 0.871 138 V CB 1.295 33.215 31.823 0.161 0.000 0.988 138 V HN 1.032 nan 8.190 nan 0.000 0.432 139 c N 5.895 124.680 118.600 0.309 0.000 2.307 139 c HA 0.614 5.173 4.570 -0.018 0.000 0.340 139 c C 0.069 174.450 174.090 0.485 0.000 1.275 139 c CA -0.648 55.912 56.329 0.385 0.000 1.811 139 c CB 0.444 43.203 42.510 0.415 0.000 2.372 139 c HN 0.745 nan 8.230 nan 0.000 0.531 140 L N 4.914 126.397 121.223 0.432 0.000 2.295 140 L HA 0.538 4.867 4.340 -0.018 0.000 0.281 140 L C -0.650 176.421 176.870 0.336 0.000 1.018 140 L CA -0.119 54.961 54.840 0.401 0.000 0.841 140 L CB 0.082 42.359 42.059 0.363 0.000 1.218 140 L HN 0.624 nan 8.230 nan 0.000 0.424 141 F N 4.993 124.949 119.950 0.008 0.000 2.424 141 F HA 0.636 5.152 4.527 -0.018 0.000 0.356 141 F C 0.075 175.943 175.800 0.114 0.000 1.110 141 F CA 0.021 57.861 58.000 -0.266 0.000 1.161 141 F CB 0.765 39.132 39.000 -1.056 0.000 1.115 141 F HN 0.585 nan 8.300 nan 0.000 0.507 142 T N 3.742 118.258 114.554 -0.063 0.000 2.816 142 T HA 0.346 4.685 4.350 -0.018 0.000 0.299 142 T C -1.140 173.497 174.700 -0.105 0.000 1.230 142 T CA -0.444 61.629 62.100 -0.046 0.000 1.007 142 T CB 1.000 69.939 68.868 0.119 0.000 1.289 142 T HN 0.520 nan 8.240 nan 0.000 0.508 143 D N 0.628 120.895 120.400 -0.222 0.000 2.772 143 D HA -0.127 4.502 4.640 -0.018 0.000 0.233 143 D C -0.175 175.993 176.300 -0.220 0.000 1.143 143 D CA 1.489 55.372 54.000 -0.195 0.000 0.700 143 D CB -1.842 38.967 40.800 0.014 0.000 1.076 143 D HN 0.451 nan 8.370 nan 0.000 0.430 144 F N -1.269 118.493 119.950 -0.313 0.000 2.452 144 F HA 0.694 5.209 4.527 -0.020 0.000 0.353 144 F C 0.877 176.567 175.800 -0.182 0.000 1.089 144 F CA -1.438 56.392 58.000 -0.283 0.000 1.080 144 F CB 0.583 39.289 39.000 -0.491 0.000 1.399 144 F HN -0.304 nan 8.300 nan 0.000 0.492 145 D N -0.312 120.201 120.400 0.188 0.000 2.339 145 D HA 0.198 4.828 4.640 -0.018 0.000 0.245 145 D C 0.524 176.892 176.300 0.114 0.000 1.115 145 D CA -0.026 54.027 54.000 0.089 0.000 0.917 145 D CB 1.625 42.485 40.800 0.100 0.000 1.192 145 D HN 0.570 nan 8.370 nan 0.000 0.428 146 S N 0.818 116.533 115.700 0.025 0.000 2.603 146 S HA -0.033 4.427 4.470 -0.018 0.000 0.220 146 S C 1.311 175.953 174.600 0.070 0.000 0.967 146 S CA 0.173 58.393 58.200 0.033 0.000 0.920 146 S CB 0.056 63.244 63.200 -0.020 0.000 0.773 146 S HN 0.437 nan 8.310 nan 0.000 0.529 147 Q N 0.750 120.596 119.800 0.078 0.000 2.403 147 Q HA 0.108 4.437 4.340 -0.018 0.000 0.203 147 Q C -0.280 175.778 176.000 0.096 0.000 0.932 147 Q CA 0.427 56.274 55.803 0.073 0.000 0.945 147 Q CB 0.335 29.106 28.738 0.055 0.000 1.045 147 Q HN 0.202 nan 8.270 nan 0.000 0.511 148 T N 1.830 116.474 114.554 0.151 0.000 2.758 148 T HA 0.272 4.611 4.350 -0.018 0.000 0.285 148 T C -0.409 174.370 174.700 0.131 0.000 0.981 148 T CA -0.744 61.440 62.100 0.139 0.000 0.965 148 T CB 0.702 69.670 68.868 0.167 0.000 0.927 148 T HN 0.110 nan 8.240 nan 0.000 0.448 149 N N 1.807 120.556 118.700 0.081 0.000 2.515 149 N HA 0.525 5.254 4.740 -0.018 0.000 0.279 149 N C -0.345 175.203 175.510 0.062 0.000 1.164 149 N CA -0.736 52.363 53.050 0.082 0.000 0.982 149 N CB 1.091 39.617 38.487 0.065 0.000 1.170 149 N HN 0.472 nan 8.380 nan 0.000 0.474 150 V N -2.005 117.967 119.914 0.096 0.000 2.555 150 V HA 0.775 4.884 4.120 -0.018 0.000 0.302 150 V C 0.049 176.205 176.094 0.104 0.000 1.038 150 V CA -0.526 61.845 62.300 0.118 0.000 0.887 150 V CB 1.543 33.493 31.823 0.212 0.000 0.991 150 V HN 0.527 nan 8.190 nan 0.000 0.434 151 S N 3.177 118.925 115.700 0.080 0.000 2.739 151 S HA 0.748 5.207 4.470 -0.018 0.000 0.306 151 S C -0.924 173.684 174.600 0.013 0.000 1.115 151 S CA -0.802 57.422 58.200 0.040 0.000 0.985 151 S CB 1.535 64.743 63.200 0.014 0.000 1.133 151 S HN 1.021 nan 8.310 nan 0.000 0.541 152 Q N 0.416 120.208 119.800 -0.013 0.000 2.526 152 Q HA 0.551 4.880 4.340 -0.018 0.000 0.238 152 Q C -0.591 175.373 176.000 -0.060 0.000 0.866 152 Q CA -0.601 55.174 55.803 -0.046 0.000 0.801 152 Q CB 1.176 29.901 28.738 -0.021 0.000 1.380 152 Q HN 0.617 nan 8.270 nan 0.000 0.446 153 S N 2.404 118.048 115.700 -0.094 0.000 4.569 153 S HA 0.421 4.880 4.470 -0.018 0.000 0.161 153 S C 0.067 174.586 174.600 -0.136 0.000 1.104 153 S CA 0.587 58.731 58.200 -0.092 0.000 1.153 153 S CB 0.444 63.606 63.200 -0.064 0.000 2.018 153 S HN 0.619 nan 8.310 nan 0.000 0.800 154 K N 0.664 120.987 120.400 -0.128 0.000 1.898 154 K HA -0.197 4.112 4.320 -0.018 0.000 0.256 154 K C -1.003 175.525 176.600 -0.120 0.000 1.652 154 K CA 1.809 58.012 56.287 -0.140 0.000 0.589 154 K CB -1.681 30.685 32.500 -0.224 0.000 0.785 154 K HN 0.642 nan 8.250 nan 0.000 0.824 155 D N -0.925 119.394 120.400 -0.136 0.000 2.478 155 D HA 0.214 4.843 4.640 -0.018 0.000 0.263 155 D C 0.779 176.969 176.300 -0.183 0.000 1.153 155 D CA 0.409 54.340 54.000 -0.116 0.000 1.038 155 D CB 1.078 41.837 40.800 -0.068 0.000 1.120 155 D HN 0.450 nan 8.370 nan 0.000 0.564 156 S N -0.690 114.920 115.700 -0.150 0.000 2.607 156 S HA -0.061 4.398 4.470 -0.018 0.000 0.224 156 S C 0.793 175.190 174.600 -0.339 0.000 0.969 156 S CA 0.305 58.401 58.200 -0.174 0.000 0.927 156 S CB -0.000 63.161 63.200 -0.064 0.000 0.772 156 S HN 0.294 nan 8.310 nan 0.000 0.533 157 D N 1.502 121.676 120.400 -0.377 0.000 2.234 157 D HA 0.086 4.715 4.640 -0.018 0.000 0.205 157 D C 0.183 175.907 176.300 -0.959 0.000 0.962 157 D CA 0.532 54.237 54.000 -0.492 0.000 0.855 157 D CB 0.050 40.725 40.800 -0.210 0.000 0.951 157 D HN 0.292 nan 8.370 nan 0.000 0.500 158 V N 1.868 121.220 119.914 -0.937 0.000 2.350 158 V HA 0.169 4.278 4.120 -0.018 0.000 0.276 158 V C -0.836 174.687 176.094 -0.952 0.000 1.028 158 V CA -0.723 60.982 62.300 -0.991 0.000 0.860 158 V CB 0.527 31.817 31.823 -0.889 0.000 0.990 158 V HN -0.032 nan 8.190 nan 0.000 0.453 159 Y N 5.103 124.966 120.300 -0.728 0.000 2.328 159 Y HA 0.668 5.206 4.550 -0.019 0.000 0.337 159 Y C 0.230 175.759 175.900 -0.619 0.000 1.008 159 Y CA -1.032 56.612 58.100 -0.759 0.000 1.129 159 Y CB 0.972 38.696 38.460 -1.228 0.000 1.185 159 Y HN 0.410 nan 8.280 nan 0.000 0.476 160 I N 3.425 123.864 120.570 -0.218 0.000 2.433 160 I HA 0.358 4.517 4.170 -0.018 0.000 0.292 160 I C 0.127 176.279 176.117 0.060 0.000 1.001 160 I CA -0.920 60.333 61.300 -0.079 0.000 1.119 160 I CB 2.173 40.110 38.000 -0.105 0.000 1.289 160 I HN 0.657 nan 8.210 nan 0.000 0.438 161 T N 0.556 115.223 114.554 0.189 0.000 2.874 161 T HA 0.328 4.667 4.350 -0.018 0.000 0.281 161 T C -0.225 174.598 174.700 0.205 0.000 0.994 161 T CA -0.882 61.344 62.100 0.210 0.000 1.015 161 T CB 1.137 70.171 68.868 0.277 0.000 1.028 161 T HN 0.381 nan 8.240 nan 0.000 0.523 162 D N 0.621 121.124 120.400 0.171 0.000 2.344 162 D HA 0.211 4.840 4.640 -0.018 0.000 0.244 162 D C 0.238 176.656 176.300 0.198 0.000 1.134 162 D CA -0.520 53.581 54.000 0.168 0.000 0.930 162 D CB 0.488 41.365 40.800 0.128 0.000 1.175 162 D HN 0.769 nan 8.370 nan 0.000 0.437 163 K N 0.126 120.655 120.400 0.215 0.000 2.451 163 K HA 0.202 4.511 4.320 -0.018 0.000 0.280 163 K C -0.459 176.230 176.600 0.149 0.000 1.020 163 K CA -0.051 56.382 56.287 0.244 0.000 1.008 163 K CB 0.183 32.881 32.500 0.331 0.000 0.917 163 K HN 0.592 nan 8.250 nan 0.000 0.478 164 T N -0.540 114.078 114.554 0.107 0.000 2.887 164 T HA 0.489 4.828 4.350 -0.018 0.000 0.292 164 T C -0.641 174.048 174.700 -0.018 0.000 1.087 164 T CA -1.017 61.113 62.100 0.050 0.000 1.009 164 T CB 1.555 70.458 68.868 0.057 0.000 1.203 164 T HN 0.265 nan 8.240 nan 0.000 0.518 165 V N 2.300 122.193 119.914 -0.034 0.000 2.459 165 V HA 0.665 4.774 4.120 -0.018 0.000 0.295 165 V C -0.028 176.033 176.094 -0.056 0.000 1.029 165 V CA -0.953 61.298 62.300 -0.080 0.000 0.874 165 V CB 0.653 32.430 31.823 -0.076 0.000 0.985 165 V HN 1.033 nan 8.190 nan 0.000 0.438 166 L N 1.092 122.276 121.223 -0.065 0.000 2.331 166 L HA 0.983 5.312 4.340 -0.018 0.000 0.268 166 L C -0.647 176.201 176.870 -0.037 0.000 1.015 166 L CA -0.308 54.514 54.840 -0.031 0.000 0.807 166 L CB 1.621 43.679 42.059 -0.001 0.000 1.293 166 L HN 0.513 nan 8.230 nan 0.000 0.451 167 D N 1.668 122.063 120.400 -0.009 0.000 2.402 167 D HA 0.375 5.004 4.640 -0.018 0.000 0.252 167 D C -1.091 175.227 176.300 0.031 0.000 1.294 167 D CA -0.211 53.787 54.000 -0.003 0.000 0.948 167 D CB 0.960 41.749 40.800 -0.018 0.000 1.202 167 D HN 0.624 nan 8.370 nan 0.000 0.561 168 M N 3.642 123.291 119.600 0.082 0.000 2.319 168 M HA 0.254 4.723 4.480 -0.018 0.000 0.343 168 M C 0.487 176.827 176.300 0.067 0.000 1.364 168 M CA -0.190 55.163 55.300 0.088 0.000 1.292 168 M CB 0.651 33.338 32.600 0.146 0.000 1.432 168 M HN 0.082 nan 8.290 nan 0.000 0.448 169 R N 1.254 121.773 120.500 0.033 0.000 4.860 169 R HA 0.147 4.476 4.340 -0.018 0.000 0.191 169 R C 0.210 176.520 176.300 0.017 0.000 1.936 169 R CA -0.100 56.013 56.100 0.021 0.000 1.609 169 R CB -0.365 29.940 30.300 0.008 0.000 1.392 169 R HN 0.601 nan 8.270 nan 0.000 0.844 170 S N -0.362 115.353 115.700 0.025 0.000 2.483 170 S HA 0.036 4.495 4.470 -0.018 0.000 0.280 170 S C 0.720 175.328 174.600 0.013 0.000 1.059 170 S CA -0.336 57.870 58.200 0.010 0.000 1.359 170 S CB 0.398 63.596 63.200 -0.002 0.000 1.171 170 S HN 0.316 nan 8.310 nan 0.000 0.625 171 M N 1.564 121.188 119.600 0.041 0.000 2.279 171 M HA 0.412 4.881 4.480 -0.018 0.000 0.306 171 M C -0.597 175.753 176.300 0.084 0.000 0.965 171 M CA 0.605 55.938 55.300 0.054 0.000 1.038 171 M CB 0.378 33.008 32.600 0.049 0.000 1.636 171 M HN -0.012 nan 8.290 nan 0.000 0.574 172 D N 0.821 121.266 120.400 0.076 0.000 2.746 172 D HA -0.259 4.370 4.640 -0.018 0.000 0.236 172 D C -1.199 175.153 176.300 0.086 0.000 1.129 172 D CA 0.501 54.534 54.000 0.055 0.000 0.691 172 D CB -1.425 39.390 40.800 0.025 0.000 1.077 172 D HN 0.404 nan 8.370 nan 0.000 0.432 173 F N 1.167 121.095 119.950 -0.037 0.000 2.404 173 F HA 0.453 4.970 4.527 -0.015 0.000 0.354 173 F C 0.308 176.078 175.800 -0.051 0.000 1.122 173 F CA -0.380 57.593 58.000 -0.045 0.000 1.080 173 F CB 0.647 39.621 39.000 -0.044 0.000 1.131 173 F HN -0.196 nan 8.300 nan 0.000 0.471 174 K N 3.714 123.812 120.400 -0.503 0.000 2.267 174 K HA 0.742 5.051 4.320 -0.018 0.000 0.246 174 K C -1.128 175.051 176.600 -0.701 0.000 0.954 174 K CA -1.082 54.960 56.287 -0.408 0.000 0.824 174 K CB 2.084 34.432 32.500 -0.254 0.000 1.167 174 K HN 0.579 nan 8.250 nan 0.000 0.431 175 S N 0.964 116.404 115.700 -0.433 0.000 2.543 175 S HA 0.359 4.819 4.470 -0.018 0.000 0.271 175 S C -1.006 173.382 174.600 -0.353 0.000 1.148 175 S CA -1.150 56.794 58.200 -0.425 0.000 0.914 175 S CB 0.953 64.003 63.200 -0.250 0.000 1.096 175 S HN 0.527 nan 8.310 nan 0.000 0.471 176 N N 1.838 120.211 118.700 -0.544 0.000 2.483 176 N HA 0.687 5.416 4.740 -0.018 0.000 0.269 176 N C -0.386 174.734 175.510 -0.650 0.000 1.209 176 N CA -0.268 52.389 53.050 -0.655 0.000 0.969 176 N CB 1.442 39.303 38.487 -1.042 0.000 1.173 176 N HN 0.927 nan 8.380 nan 0.000 0.475 177 S N -1.422 114.110 115.700 -0.280 0.000 2.565 177 S HA 0.834 5.293 4.470 -0.018 0.000 0.269 177 S C -1.374 173.376 174.600 0.249 0.000 1.153 177 S CA -1.069 57.153 58.200 0.036 0.000 0.835 177 S CB 1.817 65.048 63.200 0.052 0.000 1.122 177 S HN 0.785 nan 8.310 nan 0.000 0.462 178 A N 0.768 123.796 122.820 0.346 0.000 2.549 178 A HA 0.831 5.140 4.320 -0.018 0.000 0.297 178 A C -1.432 176.445 177.584 0.487 0.000 1.061 178 A CA -0.796 51.482 52.037 0.403 0.000 0.690 178 A CB 1.641 20.924 19.000 0.472 0.000 1.287 178 A HN 0.998 nan 8.150 nan 0.000 0.402 179 V N 0.986 121.186 119.914 0.476 0.000 2.555 179 V HA 0.784 4.893 4.120 -0.018 0.000 0.302 179 V C 0.281 176.669 176.094 0.491 0.000 1.038 179 V CA -0.014 62.590 62.300 0.505 0.000 0.887 179 V CB 1.635 33.695 31.823 0.395 0.000 0.991 179 V HN 1.484 nan 8.190 nan 0.000 0.434 180 A N 4.934 128.001 122.820 0.411 0.000 2.355 180 A HA 0.966 5.275 4.320 -0.018 0.000 0.317 180 A C -1.241 176.517 177.584 0.290 0.000 1.094 180 A CA -0.568 51.536 52.037 0.111 0.000 0.764 180 A CB 1.200 19.919 19.000 -0.467 0.000 1.230 180 A HN 1.232 nan 8.150 nan 0.000 0.448 181 W N 1.182 122.486 121.300 0.007 0.000 3.075 181 W HA 0.797 5.446 4.660 -0.019 0.000 0.334 181 W C -0.736 175.773 176.519 -0.017 0.000 1.243 181 W CA -0.535 56.831 57.345 0.035 0.000 1.170 181 W CB 1.053 30.579 29.460 0.111 0.000 1.452 181 W HN 0.856 nan 8.180 nan 0.000 0.572 182 S N 0.840 116.597 115.700 0.094 0.000 2.595 182 S HA 0.385 4.844 4.470 -0.018 0.000 0.281 182 S C 0.222 174.960 174.600 0.229 0.000 1.117 182 S CA -0.535 57.616 58.200 -0.081 0.000 0.873 182 S CB 0.858 63.950 63.200 -0.179 0.000 1.108 182 S HN 0.664 nan 8.310 nan 0.000 0.477 183 N N 2.961 121.783 118.700 0.202 0.000 2.141 183 N HA 0.012 4.741 4.740 -0.018 0.000 0.187 183 N C 0.134 175.744 175.510 0.166 0.000 1.068 183 N CA 0.388 53.583 53.050 0.243 0.000 0.906 183 N CB -0.856 37.770 38.487 0.232 0.000 1.069 183 N HN 0.531 nan 8.380 nan 0.000 0.461 184 K N 1.650 122.125 120.400 0.125 0.000 2.322 184 K HA 0.137 4.446 4.320 -0.018 0.000 0.283 184 K C -0.543 176.129 176.600 0.120 0.000 1.042 184 K CA 0.075 56.421 56.287 0.099 0.000 0.958 184 K CB 0.278 32.820 32.500 0.070 0.000 0.984 184 K HN 0.688 nan 8.250 nan 0.000 0.473 185 S N 2.335 118.103 115.700 0.113 0.000 2.579 185 S HA 0.394 4.853 4.470 -0.018 0.000 0.272 185 S C -0.983 173.615 174.600 -0.003 0.000 1.141 185 S CA -0.793 57.502 58.200 0.158 0.000 0.843 185 S CB 1.546 64.926 63.200 0.300 0.000 1.122 185 S HN 0.517 nan 8.310 nan 0.000 0.468 186 D N 0.695 120.963 120.400 -0.220 0.000 2.720 186 D HA 0.401 5.030 4.640 -0.018 0.000 0.285 186 D C -1.142 174.901 176.300 -0.428 0.000 1.359 186 D CA 0.041 53.850 54.000 -0.318 0.000 0.818 186 D CB -0.009 40.550 40.800 -0.402 0.000 1.108 186 D HN 0.389 nan 8.370 nan 0.000 0.474 187 F N 1.149 121.076 119.950 -0.038 0.000 2.440 187 F HA 0.727 5.244 4.527 -0.017 0.000 0.328 187 F C 0.769 176.549 175.800 -0.033 0.000 1.070 187 F CA -0.944 57.025 58.000 -0.052 0.000 1.011 187 F CB 1.370 40.323 39.000 -0.079 0.000 1.226 187 F HN -0.173 nan 8.300 nan 0.000 0.491 188 A N -0.102 122.817 122.820 0.166 0.000 2.486 188 A HA 0.538 4.847 4.320 -0.018 0.000 0.289 188 A C -0.028 177.597 177.584 0.068 0.000 1.176 188 A CA -0.512 51.575 52.037 0.084 0.000 0.757 188 A CB 0.706 19.719 19.000 0.022 0.000 1.337 188 A HN 0.897 nan 8.150 nan 0.000 0.423 189 c N -0.310 118.331 118.600 0.068 0.000 2.512 189 c HA 0.327 4.886 4.570 -0.018 0.000 0.276 189 c C 2.158 176.279 174.090 0.052 0.000 1.368 189 c CA 0.873 57.268 56.329 0.111 0.000 1.755 189 c CB -0.883 41.741 42.510 0.190 0.000 2.008 189 c HN 0.869 nan 8.230 nan 0.000 0.511 190 A N 0.477 123.228 122.820 -0.116 0.000 2.543 190 A HA 0.201 4.510 4.320 -0.018 0.000 0.258 190 A C 1.104 178.478 177.584 -0.351 0.000 1.391 190 A CA 0.497 52.250 52.037 -0.473 0.000 1.066 190 A CB -0.652 17.930 19.000 -0.697 0.000 0.972 190 A HN 0.725 nan 8.150 nan 0.000 0.560 191 N N -2.075 116.535 118.700 -0.149 0.000 1.848 191 N HA 0.001 4.730 4.740 -0.018 0.000 0.236 191 N C 1.198 176.660 175.510 -0.081 0.000 1.427 191 N CA 0.883 53.876 53.050 -0.096 0.000 0.732 191 N CB 0.076 38.535 38.487 -0.047 0.000 1.067 191 N HN 0.346 nan 8.380 nan 0.000 0.540 192 A N -0.121 122.639 122.820 -0.099 0.000 2.123 192 A HA 0.235 4.544 4.320 -0.018 0.000 0.214 192 A C 0.500 177.773 177.584 -0.520 0.000 1.152 192 A CA 0.773 52.626 52.037 -0.307 0.000 0.728 192 A CB -0.362 18.429 19.000 -0.349 0.000 0.814 192 A HN 0.192 nan 8.150 nan 0.000 0.464 193 F N -0.518 119.341 119.950 -0.153 0.000 2.908 193 F HA 0.268 4.784 4.527 -0.018 0.000 0.328 193 F C 1.116 176.804 175.800 -0.186 0.000 1.211 193 F CA -0.480 57.396 58.000 -0.207 0.000 1.291 193 F CB -0.044 38.737 39.000 -0.365 0.000 0.962 193 F HN 0.060 nan 8.300 nan 0.000 0.505 194 N N 0.641 119.313 118.700 -0.046 0.000 2.494 194 N HA -0.108 4.621 4.740 -0.018 0.000 0.182 194 N C 1.625 177.106 175.510 -0.048 0.000 1.076 194 N CA 0.698 53.720 53.050 -0.047 0.000 0.908 194 N CB -0.121 38.332 38.487 -0.057 0.000 0.967 194 N HN 0.379 nan 8.380 nan 0.000 0.449 195 N N -1.392 117.270 118.700 -0.063 0.000 2.515 195 N HA 0.008 4.737 4.740 -0.018 0.000 0.185 195 N C -0.197 175.295 175.510 -0.030 0.000 1.109 195 N CA 0.225 53.242 53.050 -0.054 0.000 0.903 195 N CB 0.273 38.712 38.487 -0.081 0.000 0.969 195 N HN -0.071 nan 8.380 nan 0.000 0.450 196 S N 1.273 116.961 115.700 -0.021 0.000 2.704 196 S HA 0.449 4.908 4.470 -0.018 0.000 0.305 196 S C 0.107 174.688 174.600 -0.032 0.000 1.107 196 S CA -0.965 57.224 58.200 -0.018 0.000 0.993 196 S CB 1.783 64.972 63.200 -0.018 0.000 1.110 196 S HN 0.229 nan 8.310 nan 0.000 0.534 197 I N 1.199 121.754 120.570 -0.024 0.000 2.337 197 I HA 0.483 4.642 4.170 -0.018 0.000 0.291 197 I C -1.173 174.919 176.117 -0.041 0.000 1.046 197 I CA -0.288 61.001 61.300 -0.019 0.000 1.324 197 I CB -0.806 37.195 38.000 0.002 0.000 1.409 197 I HN 0.491 nan 8.210 nan 0.000 0.494 198 I N 7.391 127.934 120.570 -0.045 0.000 2.436 198 I HA 0.522 4.682 4.170 -0.018 0.000 0.289 198 I C -2.158 173.963 176.117 0.006 0.000 1.010 198 I CA -2.010 59.251 61.300 -0.064 0.000 1.098 198 I CB 1.174 39.093 38.000 -0.136 0.000 1.266 198 I HN 0.381 nan 8.210 nan 0.000 0.434 199 P HA -0.034 nan 4.420 nan 0.000 0.268 199 P C 0.312 177.629 177.300 0.028 0.000 1.189 199 P CA 0.149 63.274 63.100 0.041 0.000 0.771 199 P CB 0.712 32.450 31.700 0.064 0.000 0.822 200 E N 0.541 120.758 120.200 0.029 0.000 2.268 200 E HA -0.136 4.203 4.350 -0.018 0.000 0.195 200 E C 0.600 177.211 176.600 0.018 0.000 0.995 200 E CA 1.059 57.476 56.400 0.029 0.000 0.836 200 E CB -0.046 29.671 29.700 0.029 0.000 0.763 200 E HN 0.601 nan 8.360 nan 0.000 0.491 201 D N 0.399 120.806 120.400 0.012 0.000 2.559 201 D HA -0.002 4.627 4.640 -0.018 0.000 0.234 201 D C -0.379 175.906 176.300 -0.025 0.000 1.226 201 D CA -0.151 53.857 54.000 0.013 0.000 0.830 201 D CB 0.063 40.885 40.800 0.036 0.000 1.028 201 D HN -0.246 nan 8.370 nan 0.000 0.492 202 T N 1.369 115.848 114.554 -0.125 0.000 2.769 202 T HA 0.097 4.436 4.350 -0.018 0.000 0.293 202 T C -0.370 173.935 174.700 -0.658 0.000 0.931 202 T CA -0.259 61.661 62.100 -0.299 0.000 1.139 202 T CB 0.192 68.867 68.868 -0.321 0.000 0.881 202 T HN 0.098 nan 8.240 nan 0.000 0.532 203 F N 5.332 124.945 119.950 -0.562 0.000 2.405 203 F HA 0.433 4.949 4.527 -0.018 0.000 0.358 203 F C -0.896 174.625 175.800 -0.465 0.000 1.151 203 F CA -1.565 56.185 58.000 -0.415 0.000 1.161 203 F CB -0.169 38.730 39.000 -0.167 0.000 1.245 203 F HN 0.433 nan 8.300 nan 0.000 0.545 204 F N 6.651 126.447 119.950 -0.256 0.000 2.334 204 F HA 0.458 4.974 4.527 -0.018 0.000 0.367 204 F C -2.062 173.568 175.800 -0.284 0.000 1.115 204 F CA -2.570 55.324 58.000 -0.177 0.000 1.116 204 F CB -0.208 38.731 39.000 -0.102 0.000 1.230 204 F HN 0.308 nan 8.300 nan 0.000 0.484 205 P HA 0.474 nan 4.420 nan 0.000 0.281 205 P C -0.161 177.194 177.300 0.092 0.000 1.264 205 P CA -0.567 62.537 63.100 0.006 0.000 0.824 205 P CB 1.530 33.422 31.700 0.321 0.000 1.092 206 S N 0.000 115.741 115.700 0.068 0.000 2.498 206 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 206 S CA 0.000 58.242 58.200 0.069 0.000 1.107 206 S CB 0.000 63.256 63.200 0.094 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517