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 1a8j_1_L DATA FIRST_RESID 2 DATA SEQUENCE SALTQPPSAS GSLGQSVTIS cTGTSSDVGG YNYVSWYQQH AGKAPKVIIY DATA SEQUENCE EVNKRPSGVP DRFSGSKSGN TASLTVSGLQ AEDEADYYcS SYEGSDNFVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 A N 0.442 123.285 122.820 0.037 0.000 2.274 3 A HA 0.869 5.189 4.320 -0.000 0.000 0.297 3 A C -0.893 176.716 177.584 0.041 0.000 1.191 3 A CA -0.611 51.457 52.037 0.052 0.000 0.889 3 A CB 0.082 19.125 19.000 0.072 0.000 1.294 3 A HN 0.665 nan 8.150 nan 0.000 0.506 4 L N 1.404 122.652 121.223 0.042 0.000 2.272 4 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 4 L C -0.077 176.815 176.870 0.038 0.000 1.045 4 L CA -0.494 54.362 54.840 0.026 0.000 0.842 4 L CB 0.619 42.674 42.059 -0.007 0.000 1.224 4 L HN 0.717 nan 8.230 nan 0.000 0.430 5 T N 1.674 116.256 114.554 0.045 0.000 2.542 5 T HA -0.119 4.231 4.350 -0.000 0.000 0.246 5 T C 0.014 174.753 174.700 0.066 0.000 1.052 5 T CA 0.572 62.705 62.100 0.055 0.000 1.251 5 T CB -0.182 68.716 68.868 0.051 0.000 1.031 5 T HN 0.545 nan 8.240 nan 0.000 0.498 6 Q N 3.559 123.405 119.800 0.078 0.000 2.342 6 Q HA 0.385 4.725 4.340 -0.000 0.000 0.267 6 Q C -2.560 173.500 176.000 0.100 0.000 1.038 6 Q CA -2.715 53.149 55.803 0.102 0.000 0.832 6 Q CB 1.856 30.656 28.738 0.103 0.000 1.323 6 Q HN 0.292 nan 8.270 nan 0.000 0.448 7 P HA 0.058 nan 4.420 nan 0.000 0.270 7 P C -2.370 174.977 177.300 0.079 0.000 1.223 7 P CA -0.928 62.221 63.100 0.082 0.000 0.785 7 P CB 0.328 32.073 31.700 0.076 0.000 0.923 8 P HA 0.067 nan 4.420 nan 0.000 0.262 8 P C -0.602 176.731 177.300 0.055 0.000 1.304 8 P CA 0.385 63.521 63.100 0.060 0.000 0.859 8 P CB 0.188 31.919 31.700 0.053 0.000 1.310 9 S N -1.680 114.052 115.700 0.053 0.000 2.614 9 S HA 0.692 5.162 4.470 -0.000 0.000 0.280 9 S C -1.692 172.930 174.600 0.036 0.000 1.111 9 S CA -0.505 57.723 58.200 0.047 0.000 0.847 9 S CB 0.912 64.138 63.200 0.044 0.000 1.079 9 S HN 0.217 nan 8.310 nan 0.000 0.452 10 A N 1.195 124.033 122.820 0.030 0.000 2.594 10 A HA 1.003 5.323 4.320 -0.000 0.000 0.291 10 A C -0.592 177.003 177.584 0.018 0.000 1.105 10 A CA -0.344 51.700 52.037 0.012 0.000 0.694 10 A CB 1.521 20.510 19.000 -0.019 0.000 1.291 10 A HN 2.293 nan 8.150 nan 0.000 0.410 11 S N -0.327 115.378 115.700 0.009 0.000 2.603 11 S HA 0.808 5.278 4.470 -0.000 0.000 0.274 11 S C -0.135 174.469 174.600 0.007 0.000 1.168 11 S CA -0.051 58.160 58.200 0.019 0.000 0.963 11 S CB 1.169 64.385 63.200 0.026 0.000 1.078 11 S HN 2.031 nan 8.310 nan 0.000 0.477 12 G N 0.727 109.532 108.800 0.009 0.000 3.211 12 G HA2 0.789 4.749 3.960 -0.000 0.000 0.262 12 G HA3 0.789 4.749 3.960 -0.000 0.000 0.262 12 G C -1.242 173.662 174.900 0.007 0.000 1.352 12 G CA -1.090 44.009 45.100 -0.001 0.000 1.004 12 G HN 0.912 nan 8.290 nan 0.000 0.559 13 S N 0.147 115.847 115.700 -0.001 0.000 2.706 13 S HA 0.274 4.744 4.470 -0.000 0.000 0.270 13 S C -0.522 174.074 174.600 -0.007 0.000 1.163 13 S CA -0.570 57.632 58.200 0.002 0.000 1.042 13 S CB 1.325 64.528 63.200 0.005 0.000 1.079 13 S HN 0.600 nan 8.310 nan 0.000 0.474 14 L N 3.050 124.270 121.223 -0.006 0.000 4.053 14 L HA -0.219 4.121 4.340 -0.000 0.000 0.479 14 L C 1.505 178.362 176.870 -0.021 0.000 0.886 14 L CA 2.483 57.314 54.840 -0.015 0.000 0.766 14 L CB -1.860 40.190 42.059 -0.014 0.000 1.153 14 L HN 1.265 nan 8.230 nan 0.000 0.861 15 G N 1.430 110.211 108.800 -0.031 0.000 2.259 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 15 G C 0.547 175.424 174.900 -0.039 0.000 1.001 15 G CA 0.404 45.482 45.100 -0.036 0.000 0.627 15 G HN 0.601 nan 8.290 nan 0.000 0.501 16 Q N 0.903 120.684 119.800 -0.033 0.000 2.763 16 Q HA 0.566 4.906 4.340 -0.000 0.000 0.248 16 Q C 0.568 176.539 176.000 -0.048 0.000 1.149 16 Q CA 1.046 56.828 55.803 -0.034 0.000 0.781 16 Q CB 0.314 29.037 28.738 -0.025 0.000 4.267 16 Q HN 1.030 nan 8.270 nan 0.000 0.430 17 S N -1.228 114.443 115.700 -0.048 0.000 2.543 17 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 17 S C -1.426 173.135 174.600 -0.064 0.000 1.149 17 S CA -0.963 57.198 58.200 -0.064 0.000 0.866 17 S CB 1.487 64.646 63.200 -0.068 0.000 1.111 17 S HN 0.492 nan 8.310 nan 0.000 0.457 18 V N 1.350 121.212 119.914 -0.085 0.000 2.808 18 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 18 V C -0.681 175.333 176.094 -0.134 0.000 1.099 18 V CA 0.180 62.424 62.300 -0.094 0.000 0.920 18 V CB 2.083 33.851 31.823 -0.092 0.000 1.014 18 V HN 1.327 nan 8.190 nan 0.000 0.425 19 T N 6.992 121.474 114.554 -0.119 0.000 2.756 19 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 19 T C -0.686 173.928 174.700 -0.145 0.000 0.985 19 T CA -0.319 61.691 62.100 -0.151 0.000 0.955 19 T CB 0.230 69.035 68.868 -0.104 0.000 0.930 19 T HN 0.486 nan 8.240 nan 0.000 0.451 20 I N 5.272 125.696 120.570 -0.242 0.000 2.315 20 I HA 0.429 4.598 4.170 -0.000 0.000 0.291 20 I C 0.519 176.614 176.117 -0.036 0.000 1.006 20 I CA -0.158 61.057 61.300 -0.141 0.000 1.265 20 I CB 1.614 39.484 38.000 -0.217 0.000 1.387 20 I HN 0.747 nan 8.210 nan 0.000 0.475 21 S N 5.319 121.151 115.700 0.221 0.000 2.521 21 S HA 0.797 5.267 4.470 -0.000 0.000 0.295 21 S C -0.425 174.414 174.600 0.398 0.000 1.098 21 S CA -0.874 57.561 58.200 0.391 0.000 0.999 21 S CB 1.472 64.785 63.200 0.188 0.000 1.034 21 S HN 0.850 nan 8.310 nan 0.000 0.483 22 c N 1.313 120.143 118.600 0.384 0.000 2.529 22 c HA 0.993 5.563 4.570 -0.000 0.000 0.329 22 c C 0.178 174.329 174.090 0.102 0.000 1.194 22 c CA 0.009 56.417 56.329 0.132 0.000 1.779 22 c CB 0.679 43.126 42.510 -0.105 0.000 2.322 22 c HN 1.211 nan 8.230 nan 0.000 0.500 23 T N 0.468 115.063 114.554 0.068 0.000 2.906 23 T HA 0.876 5.226 4.350 -0.000 0.000 0.295 23 T C -0.001 174.726 174.700 0.045 0.000 1.061 23 T CA 0.382 62.519 62.100 0.062 0.000 1.000 23 T CB 1.549 70.455 68.868 0.063 0.000 1.103 23 T HN 1.874 nan 8.240 nan 0.000 0.486 24 G N 1.079 109.907 108.800 0.048 0.000 3.137 24 G HA2 0.757 4.717 3.960 -0.000 0.000 0.196 24 G HA3 0.757 4.717 3.960 -0.000 0.000 0.196 24 G C -0.309 174.619 174.900 0.046 0.000 1.135 24 G CA -0.077 45.049 45.100 0.044 0.000 0.803 24 G HN 1.208 nan 8.290 nan 0.000 0.619 25 T N -2.240 112.343 114.554 0.050 0.000 2.905 25 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 25 T C 1.097 175.830 174.700 0.054 0.000 1.031 25 T CA 0.498 62.625 62.100 0.045 0.000 1.002 25 T CB 1.385 70.276 68.868 0.038 0.000 1.200 25 T HN 1.098 nan 8.240 nan 0.000 0.560 26 S N -0.717 115.005 115.700 0.036 0.000 2.803 26 S HA 0.143 4.613 4.470 -0.000 0.000 0.228 26 S C 1.269 175.880 174.600 0.018 0.000 0.953 26 S CA -0.007 58.206 58.200 0.022 0.000 0.983 26 S CB -0.603 62.599 63.200 0.003 0.000 0.784 26 S HN 0.540 nan 8.310 nan 0.000 0.498 27 S N 1.406 117.142 115.700 0.061 0.000 2.566 27 S HA 0.107 4.577 4.470 -0.000 0.000 0.234 27 S C 1.049 175.803 174.600 0.257 0.000 1.075 27 S CA 0.693 58.948 58.200 0.092 0.000 0.926 27 S CB 0.058 63.297 63.200 0.064 0.000 0.811 27 S HN 0.868 nan 8.310 nan 0.000 0.518 28 D N 0.188 120.729 120.400 0.236 0.000 3.012 28 D HA 0.155 4.795 4.640 -0.000 0.000 0.284 28 D C 1.733 178.241 176.300 0.348 0.000 1.259 28 D CA 0.231 54.402 54.000 0.285 0.000 1.036 28 D CB -0.655 40.194 40.800 0.082 0.000 1.167 28 D HN 0.130 nan 8.370 nan 0.000 0.429 29 V N 1.195 121.227 119.914 0.196 0.000 2.231 29 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 29 V C 2.617 178.825 176.094 0.189 0.000 1.039 29 V CA 2.227 64.634 62.300 0.178 0.000 0.998 29 V CB -1.217 30.666 31.823 0.099 0.000 0.639 29 V HN 0.485 nan 8.190 nan 0.000 0.451 30 G N -0.544 108.328 108.800 0.121 0.000 2.568 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 30 G C 1.360 176.281 174.900 0.036 0.000 1.104 30 G CA 1.159 46.303 45.100 0.074 0.000 0.738 30 G HN 0.644 nan 8.290 nan 0.000 0.574 31 G N -0.943 107.876 108.800 0.033 0.000 2.559 31 G HA2 0.351 4.311 3.960 -0.000 0.000 0.209 31 G HA3 0.351 4.311 3.960 -0.000 0.000 0.209 31 G C 0.493 175.227 174.900 -0.277 0.000 1.151 31 G CA 0.111 45.077 45.100 -0.223 0.000 0.824 31 G HN 0.358 nan 8.290 nan 0.000 0.543 32 Y N -1.021 119.349 120.300 0.117 0.000 2.679 32 Y HA 0.587 5.137 4.550 0.000 0.000 0.331 32 Y C 0.322 176.283 175.900 0.101 0.000 1.183 32 Y CA -2.010 56.171 58.100 0.135 0.000 1.290 32 Y CB 0.469 39.075 38.460 0.244 0.000 1.489 32 Y HN -0.028 nan 8.280 nan 0.000 0.583 33 N N -0.824 118.034 118.700 0.262 0.000 2.610 33 N HA 0.188 4.928 4.740 -0.000 0.000 0.309 33 N C -1.658 173.800 175.510 -0.087 0.000 1.536 33 N CA -0.033 53.044 53.050 0.044 0.000 0.954 33 N CB -0.294 38.148 38.487 -0.073 0.000 1.310 33 N HN 0.550 nan 8.380 nan 0.000 0.502 34 Y N -0.439 119.931 120.300 0.117 0.000 2.669 34 Y HA 0.311 4.861 4.550 -0.000 0.000 0.302 34 Y C -0.389 175.558 175.900 0.078 0.000 1.000 34 Y CA -0.610 57.545 58.100 0.092 0.000 1.222 34 Y CB 0.670 39.204 38.460 0.123 0.000 1.209 34 Y HN -0.066 nan 8.280 nan 0.000 0.571 35 V N 0.949 120.955 119.914 0.153 0.000 2.353 35 V HA 0.359 4.479 4.120 -0.000 0.000 0.264 35 V C 0.180 176.305 176.094 0.052 0.000 1.049 35 V CA -0.421 61.925 62.300 0.077 0.000 0.896 35 V CB 0.302 32.181 31.823 0.093 0.000 1.025 35 V HN 0.321 nan 8.190 nan 0.000 0.475 36 S N 3.316 118.985 115.700 -0.053 0.000 2.664 36 S HA 0.757 5.227 4.470 -0.000 0.000 0.304 36 S C -1.203 173.255 174.600 -0.236 0.000 1.099 36 S CA -0.703 57.459 58.200 -0.064 0.000 1.003 36 S CB 1.558 64.662 63.200 -0.160 0.000 1.092 36 S HN 0.639 nan 8.310 nan 0.000 0.525 37 W N 0.814 122.007 121.300 -0.178 0.000 2.739 37 W HA 0.623 5.283 4.660 -0.000 0.000 0.331 37 W C -1.171 175.245 176.519 -0.173 0.000 1.049 37 W CA -0.521 56.791 57.345 -0.055 0.000 1.234 37 W CB 0.702 30.187 29.460 0.042 0.000 1.404 37 W HN 0.583 nan 8.180 nan 0.000 0.477 38 Y N 0.702 121.192 120.300 0.316 0.000 2.602 38 Y HA 0.576 5.126 4.550 -0.000 0.000 0.330 38 Y C 0.033 175.983 175.900 0.083 0.000 1.114 38 Y CA -1.449 56.768 58.100 0.194 0.000 1.182 38 Y CB 1.746 40.343 38.460 0.228 0.000 1.305 38 Y HN 0.318 nan 8.280 nan 0.000 0.502 39 Q N 2.008 121.854 119.800 0.077 0.000 2.567 39 Q HA 0.245 4.585 4.340 -0.000 0.000 0.233 39 Q C -2.026 173.807 176.000 -0.279 0.000 0.833 39 Q CA -0.680 54.910 55.803 -0.354 0.000 0.844 39 Q CB 1.323 29.671 28.738 -0.650 0.000 1.423 39 Q HN 0.875 nan 8.270 nan 0.000 0.442 40 Q N 2.144 121.810 119.800 -0.223 0.000 2.266 40 Q HA 0.490 4.830 4.340 -0.000 0.000 0.261 40 Q C -1.153 174.702 176.000 -0.242 0.000 0.985 40 Q CA -0.843 54.885 55.803 -0.125 0.000 0.873 40 Q CB 1.678 30.429 28.738 0.020 0.000 1.306 40 Q HN 0.537 nan 8.270 nan 0.000 0.447 41 H N 1.059 120.083 119.070 -0.076 0.000 2.552 41 H HA 0.418 4.974 4.556 0.000 0.000 0.311 41 H C -0.213 175.088 175.328 -0.044 0.000 1.071 41 H CA 0.304 56.309 56.048 -0.071 0.000 1.307 41 H CB 1.460 31.183 29.762 -0.066 0.000 1.416 41 H HN 0.939 nan 8.280 nan 0.000 0.464 42 A N 3.795 126.654 122.820 0.065 0.000 1.562 42 A HA -0.043 4.277 4.320 -0.000 0.000 0.264 42 A C 1.385 178.991 177.584 0.037 0.000 1.128 42 A CA 0.946 53.011 52.037 0.046 0.000 1.020 42 A CB -1.679 17.348 19.000 0.046 0.000 1.050 42 A HN 1.437 nan 8.150 nan 0.000 0.248 43 G N 1.070 109.888 108.800 0.030 0.000 2.363 43 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.286 43 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.286 43 G C -0.209 174.699 174.900 0.013 0.000 0.975 43 G CA 1.066 46.176 45.100 0.017 0.000 1.309 43 G HN 1.344 nan 8.290 nan 0.000 0.491 44 K N -0.619 119.789 120.400 0.014 0.000 2.578 44 K HA 0.668 4.988 4.320 -0.000 0.000 0.269 44 K C 0.390 176.994 176.600 0.007 0.000 0.941 44 K CA -0.372 55.923 56.287 0.013 0.000 0.847 44 K CB 1.419 33.938 32.500 0.032 0.000 1.397 44 K HN 1.281 nan 8.250 nan 0.000 0.422 45 A N 2.859 125.677 122.820 -0.004 0.000 2.622 45 A HA 0.075 4.395 4.320 -0.000 0.000 0.235 45 A C -2.114 175.471 177.584 0.002 0.000 1.013 45 A CA 0.026 52.056 52.037 -0.012 0.000 0.765 45 A CB -0.872 18.123 19.000 -0.008 0.000 0.921 45 A HN 0.331 nan 8.150 nan 0.000 0.506 46 P HA 0.459 nan 4.420 nan 0.000 0.274 46 P C -0.455 176.882 177.300 0.061 0.000 1.256 46 P CA -0.394 62.724 63.100 0.030 0.000 0.795 46 P CB 0.589 32.289 31.700 0.000 0.000 1.038 47 K N -0.493 119.964 120.400 0.095 0.000 2.532 47 K HA 0.552 4.872 4.320 -0.000 0.000 0.265 47 K C -1.943 174.711 176.600 0.091 0.000 0.948 47 K CA -0.970 55.359 56.287 0.070 0.000 0.842 47 K CB 2.271 34.779 32.500 0.014 0.000 1.392 47 K HN 0.187 nan 8.250 nan 0.000 0.436 48 V N 5.297 125.229 119.914 0.030 0.000 2.435 48 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 48 V C 0.175 176.227 176.094 -0.071 0.000 1.030 48 V CA -0.401 61.866 62.300 -0.055 0.000 0.881 48 V CB 1.176 32.930 31.823 -0.114 0.000 0.983 48 V HN 0.753 nan 8.190 nan 0.000 0.445 49 I N 4.621 125.144 120.570 -0.078 0.000 4.225 49 I HA 0.587 4.757 4.170 -0.000 0.000 0.327 49 I C 0.009 176.133 176.117 0.012 0.000 1.422 49 I CA 0.272 61.507 61.300 -0.109 0.000 1.150 49 I CB 0.469 38.236 38.000 -0.389 0.000 1.192 49 I HN 0.345 nan 8.210 nan 0.000 0.440 50 I N 1.379 121.995 120.570 0.077 0.000 2.787 50 I HA 0.426 4.596 4.170 -0.000 0.000 0.294 50 I C -1.867 174.387 176.117 0.228 0.000 1.365 50 I CA -0.842 60.566 61.300 0.180 0.000 1.029 50 I CB 2.964 41.099 38.000 0.227 0.000 1.313 50 I HN 0.174 nan 8.210 nan 0.000 0.431 51 Y N 2.870 123.174 120.300 0.008 0.000 2.592 51 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 51 Y C -0.149 175.743 175.900 -0.014 0.000 1.136 51 Y CA -1.492 56.599 58.100 -0.016 0.000 1.042 51 Y CB 1.110 39.553 38.460 -0.028 0.000 1.325 51 Y HN 0.727 nan 8.280 nan 0.000 0.457 52 E N 2.167 122.280 120.200 -0.144 0.000 2.586 52 E HA -0.239 4.111 4.350 -0.000 0.000 0.259 52 E C 0.364 176.831 176.600 -0.222 0.000 1.107 52 E CA 1.006 57.203 56.400 -0.337 0.000 0.754 52 E CB -1.224 28.134 29.700 -0.570 0.000 1.335 52 E HN 1.101 nan 8.360 nan 0.000 0.411 53 V N -3.241 116.640 119.914 -0.056 0.000 0.631 53 V HA -0.426 3.694 4.120 -0.000 0.000 0.092 53 V C 0.688 176.798 176.094 0.027 0.000 1.502 53 V CA 1.925 64.254 62.300 0.048 0.000 3.284 53 V CB -0.997 30.843 31.823 0.029 0.000 0.547 53 V HN 0.459 nan 8.190 nan 0.000 0.554 54 N N 2.713 121.375 118.700 -0.063 0.000 3.105 54 N HA 0.548 5.288 4.740 -0.000 0.000 0.256 54 N C -0.609 174.824 175.510 -0.128 0.000 1.174 54 N CA 0.164 53.174 53.050 -0.066 0.000 1.030 54 N CB 0.351 38.805 38.487 -0.054 0.000 1.305 54 N HN 0.715 nan 8.380 nan 0.000 0.509 55 K N 0.839 121.169 120.400 -0.117 0.000 2.642 55 K HA 0.442 4.762 4.320 -0.000 0.000 0.290 55 K C -1.127 175.572 176.600 0.165 0.000 1.006 55 K CA -0.735 55.478 56.287 -0.123 0.000 0.869 55 K CB 2.170 34.246 32.500 -0.707 0.000 1.499 55 K HN 0.224 nan 8.250 nan 0.000 0.403 56 R N 0.963 121.653 120.500 0.316 0.000 2.604 56 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 56 R C -2.940 173.486 176.300 0.209 0.000 1.020 56 R CA -2.108 54.162 56.100 0.283 0.000 0.899 56 R CB 1.281 31.688 30.300 0.179 0.000 1.205 56 R HN 0.273 nan 8.270 nan 0.000 0.450 57 P HA -0.011 nan 4.420 nan 0.000 0.269 57 P C 0.281 177.589 177.300 0.013 0.000 1.209 57 P CA -0.220 62.842 63.100 -0.063 0.000 0.776 57 P CB 0.701 32.335 31.700 -0.111 0.000 0.876 58 S N 1.063 116.764 115.700 0.001 0.000 3.283 58 S HA 0.060 4.530 4.470 -0.000 0.000 0.249 58 S C 1.232 175.850 174.600 0.029 0.000 1.050 58 S CA 0.975 59.188 58.200 0.022 0.000 1.226 58 S CB -1.744 61.463 63.200 0.011 0.000 1.061 58 S HN 0.709 nan 8.310 nan 0.000 0.488 59 G N -0.326 108.501 108.800 0.045 0.000 2.472 59 G HA2 0.154 4.114 3.960 -0.000 0.000 0.212 59 G HA3 0.154 4.114 3.960 -0.000 0.000 0.212 59 G C 0.217 175.180 174.900 0.104 0.000 1.484 59 G CA 0.327 45.461 45.100 0.057 0.000 0.542 59 G HN 0.761 nan 8.290 nan 0.000 1.118 60 V N 2.335 122.327 119.914 0.130 0.000 2.599 60 V HA 0.469 4.589 4.120 -0.000 0.000 0.300 60 V C -1.872 174.400 176.094 0.298 0.000 1.034 60 V CA -1.517 60.943 62.300 0.267 0.000 1.115 60 V CB 0.870 32.813 31.823 0.199 0.000 0.934 60 V HN 0.206 nan 8.190 nan 0.000 0.485 61 P HA 0.220 nan 4.420 nan 0.000 0.274 61 P C -0.229 177.075 177.300 0.006 0.000 1.260 61 P CA -0.122 63.025 63.100 0.078 0.000 0.793 61 P CB 0.527 32.197 31.700 -0.051 0.000 1.048 62 D N -0.615 119.751 120.400 -0.057 0.000 2.390 62 D HA -0.098 4.542 4.640 -0.000 0.000 0.235 62 D C 1.185 177.401 176.300 -0.139 0.000 1.040 62 D CA 0.735 54.696 54.000 -0.064 0.000 0.923 62 D CB -0.632 40.138 40.800 -0.050 0.000 0.886 62 D HN 0.430 nan 8.370 nan 0.000 0.532 63 R N -0.511 119.806 120.500 -0.306 0.000 2.265 63 R HA 0.189 4.529 4.340 -0.000 0.000 0.194 63 R C -0.177 175.918 176.300 -0.341 0.000 0.931 63 R CA -0.120 55.755 56.100 -0.375 0.000 1.032 63 R CB 0.011 29.991 30.300 -0.534 0.000 0.980 63 R HN 0.019 nan 8.270 nan 0.000 0.497 64 F N 2.165 122.092 119.950 -0.038 0.000 2.411 64 F HA 0.377 4.904 4.527 -0.000 0.000 0.350 64 F C 0.420 176.176 175.800 -0.073 0.000 1.114 64 F CA -1.034 56.932 58.000 -0.057 0.000 1.135 64 F CB 1.509 40.505 39.000 -0.007 0.000 1.120 64 F HN -0.055 nan 8.300 nan 0.000 0.495 65 S N 1.596 117.331 115.700 0.059 0.000 2.582 65 S HA 0.701 5.171 4.470 -0.000 0.000 0.296 65 S C -0.904 173.621 174.600 -0.124 0.000 1.118 65 S CA -0.658 57.526 58.200 -0.026 0.000 0.947 65 S CB 0.690 63.871 63.200 -0.030 0.000 1.131 65 S HN 0.995 nan 8.310 nan 0.000 0.453 66 G N 1.244 109.962 108.800 -0.137 0.000 2.600 66 G HA2 0.861 4.821 3.960 -0.000 0.000 0.303 66 G HA3 0.861 4.821 3.960 -0.000 0.000 0.303 66 G C -0.863 174.008 174.900 -0.048 0.000 1.253 66 G CA -0.762 44.225 45.100 -0.187 0.000 0.974 66 G HN 1.736 nan 8.290 nan 0.000 0.483 67 S N -0.362 115.338 115.700 0.001 0.000 2.535 67 S HA 0.476 4.946 4.470 -0.000 0.000 0.272 67 S C -1.037 173.605 174.600 0.071 0.000 1.149 67 S CA -1.012 57.205 58.200 0.028 0.000 0.888 67 S CB 2.182 65.380 63.200 -0.003 0.000 1.110 67 S HN 0.671 nan 8.310 nan 0.000 0.463 68 K N 1.212 121.656 120.400 0.072 0.000 2.249 68 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 68 K C 0.177 176.810 176.600 0.055 0.000 1.033 68 K CA -0.182 56.155 56.287 0.083 0.000 0.946 68 K CB 0.789 33.336 32.500 0.078 0.000 1.005 68 K HN 0.768 nan 8.250 nan 0.000 0.469 69 S N 2.246 117.982 115.700 0.061 0.000 2.826 69 S HA 0.189 4.659 4.470 -0.000 0.000 0.193 69 S C 1.223 175.847 174.600 0.040 0.000 0.838 69 S CA 0.035 58.261 58.200 0.043 0.000 0.844 69 S CB -0.185 63.041 63.200 0.044 0.000 0.816 69 S HN 0.744 nan 8.310 nan 0.000 0.626 70 G N 1.049 109.877 108.800 0.046 0.000 2.754 70 G HA2 0.267 4.227 3.960 -0.000 0.000 0.210 70 G HA3 0.267 4.227 3.960 -0.000 0.000 0.210 70 G C 0.310 175.239 174.900 0.048 0.000 2.092 70 G CA -0.259 44.865 45.100 0.039 0.000 0.766 70 G HN 0.467 nan 8.290 nan 0.000 0.745 71 N N -0.128 118.603 118.700 0.051 0.000 2.214 71 N HA 0.192 4.932 4.740 -0.000 0.000 0.214 71 N C -0.600 174.952 175.510 0.070 0.000 1.132 71 N CA 0.039 53.123 53.050 0.058 0.000 0.856 71 N CB 0.884 39.400 38.487 0.047 0.000 1.020 71 N HN 0.343 nan 8.380 nan 0.000 0.509 72 T N -1.050 113.551 114.554 0.078 0.000 2.928 72 T HA 0.671 5.021 4.350 -0.000 0.000 0.296 72 T C -0.290 174.490 174.700 0.133 0.000 1.000 72 T CA -0.650 61.510 62.100 0.100 0.000 0.989 72 T CB 1.647 70.573 68.868 0.097 0.000 1.005 72 T HN 0.044 nan 8.240 nan 0.000 0.442 73 A N 3.145 126.075 122.820 0.184 0.000 2.529 73 A HA 0.982 5.302 4.320 -0.000 0.000 0.269 73 A C 0.382 178.185 177.584 0.365 0.000 1.509 73 A CA -0.088 52.106 52.037 0.261 0.000 0.857 73 A CB 0.190 19.394 19.000 0.339 0.000 1.531 73 A HN 2.171 nan 8.150 nan 0.000 0.541 74 S N -1.921 114.036 115.700 0.429 0.000 2.697 74 S HA 0.403 4.873 4.470 -0.000 0.000 0.313 74 S C -1.214 173.226 174.600 -0.266 0.000 0.954 74 S CA -0.315 58.022 58.200 0.228 0.000 0.831 74 S CB -0.471 62.789 63.200 0.100 0.000 1.030 74 S HN 1.968 nan 8.310 nan 0.000 0.466 75 L N 2.692 123.336 121.223 -0.965 0.000 2.334 75 L HA 0.988 5.328 4.340 -0.000 0.000 0.272 75 L C -0.184 176.355 176.870 -0.551 0.000 1.020 75 L CA 0.334 54.586 54.840 -0.979 0.000 0.812 75 L CB 2.134 43.207 42.059 -1.644 0.000 1.264 75 L HN 1.160 nan 8.230 nan 0.000 0.439 76 T N 2.128 116.478 114.554 -0.339 0.000 2.916 76 T HA 0.686 5.036 4.350 -0.000 0.000 0.305 76 T C -1.028 173.583 174.700 -0.148 0.000 1.119 76 T CA -0.181 61.786 62.100 -0.222 0.000 1.008 76 T CB 1.496 70.272 68.868 -0.153 0.000 1.129 76 T HN 1.131 nan 8.240 nan 0.000 0.480 77 V N 1.132 120.966 119.914 -0.133 0.000 2.525 77 V HA 0.903 5.023 4.120 -0.000 0.000 0.299 77 V C 0.015 176.033 176.094 -0.125 0.000 1.034 77 V CA -0.218 62.015 62.300 -0.113 0.000 0.863 77 V CB 0.850 32.648 31.823 -0.041 0.000 0.999 77 V HN 1.339 nan 8.190 nan 0.000 0.423 78 S N 3.281 118.893 115.700 -0.147 0.000 2.768 78 S HA 0.836 5.306 4.470 -0.000 0.000 0.300 78 S C 1.148 175.666 174.600 -0.137 0.000 1.122 78 S CA 0.139 58.268 58.200 -0.119 0.000 0.995 78 S CB 1.110 64.249 63.200 -0.102 0.000 1.195 78 S HN 2.795 nan 8.310 nan 0.000 0.547 79 G N -0.113 108.625 108.800 -0.103 0.000 2.258 79 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.274 79 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.274 79 G C -0.017 174.825 174.900 -0.095 0.000 1.021 79 G CA 0.225 45.265 45.100 -0.099 0.000 0.798 79 G HN 0.831 nan 8.290 nan 0.000 0.507 80 L N 0.021 121.197 121.223 -0.078 0.000 2.653 80 L HA 0.130 4.470 4.340 -0.000 0.000 0.288 80 L C 0.965 177.815 176.870 -0.034 0.000 1.243 80 L CA 0.946 55.755 54.840 -0.051 0.000 0.906 80 L CB 0.120 42.158 42.059 -0.034 0.000 1.154 80 L HN 0.626 nan 8.230 nan 0.000 0.498 81 Q N 2.936 122.729 119.800 -0.013 0.000 2.528 81 Q HA 0.591 4.931 4.340 -0.000 0.000 0.289 81 Q C 0.472 176.481 176.000 0.014 0.000 1.091 81 Q CA -0.324 55.475 55.803 -0.007 0.000 0.797 81 Q CB 1.124 29.856 28.738 -0.009 0.000 1.466 81 Q HN 0.558 nan 8.270 nan 0.000 0.436 82 A N 0.879 123.693 122.820 -0.009 0.000 1.930 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 82 A C 1.756 179.355 177.584 0.026 0.000 1.175 82 A CA 1.803 53.829 52.037 -0.018 0.000 0.627 82 A CB -0.579 18.367 19.000 -0.090 0.000 0.815 82 A HN 0.825 nan 8.150 nan 0.000 0.443 83 E N 0.332 120.551 120.200 0.031 0.000 2.401 83 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 83 E C 0.216 176.942 176.600 0.210 0.000 1.023 83 E CA 1.259 57.700 56.400 0.068 0.000 0.859 83 E CB -0.532 29.192 29.700 0.039 0.000 0.780 83 E HN 0.633 nan 8.360 nan 0.000 0.523 84 D N 1.369 121.889 120.400 0.200 0.000 2.363 84 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 84 D C 0.065 176.541 176.300 0.292 0.000 0.994 84 D CA 0.235 54.410 54.000 0.291 0.000 0.890 84 D CB 0.025 40.967 40.800 0.238 0.000 0.906 84 D HN 0.333 nan 8.370 nan 0.000 0.530 85 E N 0.761 121.094 120.200 0.222 0.000 2.498 85 E HA 0.250 4.600 4.350 -0.000 0.000 0.252 85 E C -0.569 176.125 176.600 0.158 0.000 1.025 85 E CA -0.211 56.303 56.400 0.191 0.000 0.938 85 E CB 0.316 30.108 29.700 0.153 0.000 0.947 85 E HN 0.154 nan 8.360 nan 0.000 0.478 86 A N 4.491 127.382 122.820 0.117 0.000 2.490 86 A HA 0.238 4.558 4.320 -0.000 0.000 0.292 86 A C -1.589 175.940 177.584 -0.092 0.000 1.047 86 A CA -0.920 51.028 52.037 -0.148 0.000 0.632 86 A CB 1.101 19.688 19.000 -0.690 0.000 1.323 86 A HN 0.570 nan 8.150 nan 0.000 0.448 87 D N 0.486 120.720 120.400 -0.277 0.000 2.198 87 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 87 D C -1.340 174.637 176.300 -0.538 0.000 1.079 87 D CA 0.708 54.552 54.000 -0.259 0.000 0.854 87 D CB 0.933 41.576 40.800 -0.262 0.000 1.148 87 D HN 0.348 nan 8.370 nan 0.000 0.456 88 Y N 1.296 121.379 120.300 -0.363 0.000 2.446 88 Y HA 0.369 4.919 4.550 0.000 0.000 0.338 88 Y C -0.283 175.382 175.900 -0.391 0.000 1.055 88 Y CA -0.747 57.227 58.100 -0.210 0.000 1.101 88 Y CB 1.138 39.655 38.460 0.095 0.000 1.221 88 Y HN 0.264 nan 8.280 nan 0.000 0.460 89 Y N 0.585 121.099 120.300 0.356 0.000 2.524 89 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 89 Y C -0.226 175.778 175.900 0.173 0.000 1.012 89 Y CA -1.634 56.612 58.100 0.243 0.000 1.068 89 Y CB 1.839 40.405 38.460 0.176 0.000 1.249 89 Y HN 0.761 nan 8.280 nan 0.000 0.468 90 c N 0.797 119.429 118.600 0.054 0.000 2.455 90 c HA 0.910 5.480 4.570 -0.000 0.000 0.320 90 c C -0.154 173.866 174.090 -0.116 0.000 1.226 90 c CA -0.197 55.834 56.329 -0.495 0.000 1.569 90 c CB 0.793 42.648 42.510 -1.090 0.000 2.200 90 c HN 0.841 nan 8.230 nan 0.000 0.491 91 S N 1.874 117.480 115.700 -0.157 0.000 2.801 91 S HA 0.941 5.411 4.470 -0.000 0.000 0.312 91 S C -0.718 173.778 174.600 -0.175 0.000 1.112 91 S CA -0.315 57.737 58.200 -0.247 0.000 0.943 91 S CB 1.686 64.770 63.200 -0.194 0.000 1.269 91 S HN 1.221 nan 8.310 nan 0.000 0.558 92 S N 0.044 115.681 115.700 -0.105 0.000 2.674 92 S HA 0.208 4.678 4.470 -0.000 0.000 0.321 92 S C -2.005 172.700 174.600 0.175 0.000 0.934 92 S CA -0.666 57.580 58.200 0.076 0.000 0.827 92 S CB 0.213 63.438 63.200 0.042 0.000 1.041 92 S HN 0.623 nan 8.310 nan 0.000 0.470 93 Y N 3.055 123.393 120.300 0.063 0.000 2.632 93 Y HA 0.271 4.821 4.550 -0.000 0.000 0.329 93 Y C 0.756 176.361 175.900 -0.492 0.000 1.174 93 Y CA 1.173 59.080 58.100 -0.322 0.000 1.469 93 Y CB 0.460 38.532 38.460 -0.647 0.000 1.242 93 Y HN 0.838 nan 8.280 nan 0.000 0.540 94 E N 2.970 122.654 120.200 -0.860 0.000 3.388 94 E HA 0.468 4.817 4.350 -0.000 0.000 0.271 94 E C 0.776 176.981 176.600 -0.658 0.000 0.808 94 E CA -0.039 56.050 56.400 -0.520 0.000 1.710 94 E CB 0.327 29.807 29.700 -0.367 0.000 1.831 94 E HN 0.792 nan 8.360 nan 0.000 0.541 95 G N -0.151 108.432 108.800 -0.362 0.000 3.224 95 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.161 95 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.161 95 G C -0.420 174.254 174.900 -0.377 0.000 1.872 95 G CA 0.215 45.182 45.100 -0.222 0.000 1.012 95 G HN 0.521 nan 8.290 nan 0.000 0.504 96 S N 0.859 116.431 115.700 -0.213 0.000 2.965 96 S HA 0.071 4.541 4.470 -0.000 0.000 0.322 96 S C 0.131 174.556 174.600 -0.290 0.000 1.010 96 S CA 0.872 58.960 58.200 -0.186 0.000 1.797 96 S CB -0.508 62.625 63.200 -0.112 0.000 1.410 96 S HN 0.529 nan 8.310 nan 0.000 0.640 97 D N 0.761 120.920 120.400 -0.402 0.000 2.955 97 D HA -0.152 4.488 4.640 -0.000 0.000 0.226 97 D C -0.630 175.295 176.300 -0.625 0.000 1.178 97 D CA 0.891 54.609 54.000 -0.470 0.000 0.808 97 D CB -1.024 39.648 40.800 -0.213 0.000 1.099 97 D HN 0.675 nan 8.370 nan 0.000 0.421 98 N N 0.170 118.427 118.700 -0.739 0.000 2.479 98 N HA 0.360 5.100 4.740 -0.000 0.000 0.285 98 N C -0.364 174.716 175.510 -0.717 0.000 1.075 98 N CA 0.131 52.853 53.050 -0.547 0.000 0.967 98 N CB 0.666 38.939 38.487 -0.356 0.000 1.137 98 N HN -0.063 nan 8.380 nan 0.000 0.472 99 F N 0.597 120.374 119.950 -0.287 0.000 2.482 99 F HA 0.421 4.948 4.527 -0.000 0.000 0.331 99 F C 0.225 175.827 175.800 -0.330 0.000 1.115 99 F CA -0.956 56.852 58.000 -0.319 0.000 0.955 99 F CB 1.656 40.501 39.000 -0.258 0.000 1.136 99 F HN 0.003 nan 8.300 nan 0.000 0.452 100 V N 5.026 124.838 119.914 -0.171 0.000 2.680 100 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 100 V C -1.187 174.661 176.094 -0.409 0.000 1.052 100 V CA -0.670 61.515 62.300 -0.192 0.000 0.908 100 V CB 1.710 33.491 31.823 -0.070 0.000 1.001 100 V HN 0.533 nan 8.190 nan 0.000 0.431 101 F N 3.084 123.021 119.950 -0.022 0.000 2.557 101 F HA 0.808 5.335 4.527 0.000 0.000 0.336 101 F C 1.054 176.845 175.800 -0.014 0.000 1.058 101 F CA -0.070 57.906 58.000 -0.040 0.000 0.988 101 F CB 1.377 40.294 39.000 -0.139 0.000 1.275 101 F HN 0.633 nan 8.300 nan 0.000 0.488 102 G N -0.787 108.146 108.800 0.223 0.000 2.588 102 G HA2 0.381 4.341 3.960 -0.000 0.000 0.281 102 G HA3 0.381 4.341 3.960 -0.000 0.000 0.281 102 G C 0.639 175.659 174.900 0.200 0.000 1.236 102 G CA -0.018 45.168 45.100 0.144 0.000 0.969 102 G HN 0.750 nan 8.290 nan 0.000 0.504 103 T N -2.972 111.673 114.554 0.151 0.000 3.129 103 T HA 0.433 4.783 4.350 -0.000 0.000 0.251 103 T C 1.141 175.954 174.700 0.187 0.000 1.117 103 T CA 0.869 63.056 62.100 0.146 0.000 1.034 103 T CB -0.607 68.319 68.868 0.097 0.000 0.968 103 T HN 2.271 nan 8.240 nan 0.000 0.526 104 G N -0.212 108.719 108.800 0.217 0.000 2.721 104 G HA2 0.104 4.064 3.960 -0.000 0.000 0.686 104 G HA3 0.104 4.064 3.960 -0.000 0.000 0.686 104 G C -0.615 174.315 174.900 0.050 0.000 1.236 104 G CA -0.535 44.627 45.100 0.103 0.000 0.786 104 G HN 0.588 nan 8.290 nan 0.000 0.616 105 T N 1.676 116.226 114.554 -0.006 0.000 2.952 105 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 105 T C -0.338 174.401 174.700 0.065 0.000 1.064 105 T CA -0.650 61.488 62.100 0.064 0.000 1.008 105 T CB 1.791 70.733 68.868 0.124 0.000 1.078 105 T HN 0.736 nan 8.240 nan 0.000 0.459 106 K N 3.832 124.274 120.400 0.070 0.000 2.464 106 K HA 0.536 4.856 4.320 -0.000 0.000 0.252 106 K C -0.735 175.924 176.600 0.098 0.000 1.000 106 K CA -0.517 55.819 56.287 0.082 0.000 0.951 106 K CB 0.567 33.102 32.500 0.059 0.000 1.183 106 K HN 0.412 nan 8.250 nan 0.000 0.445 107 V N 2.838 122.837 119.914 0.141 0.000 2.546 107 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 107 V C 0.207 176.369 176.094 0.113 0.000 1.050 107 V CA -0.624 61.734 62.300 0.096 0.000 0.981 107 V CB 1.090 32.938 31.823 0.042 0.000 0.990 107 V HN 0.823 nan 8.190 nan 0.000 0.474 108 T N 1.168 115.775 114.554 0.087 0.000 2.864 108 T HA 0.487 4.837 4.350 -0.000 0.000 0.310 108 T C -0.505 174.248 174.700 0.088 0.000 1.040 108 T CA -0.624 61.537 62.100 0.102 0.000 0.977 108 T CB 0.898 69.826 68.868 0.100 0.000 0.976 108 T HN 0.335 nan 8.240 nan 0.000 0.459 109 V N 5.486 125.454 119.914 0.091 0.000 2.390 109 V HA 0.133 4.253 4.120 -0.000 0.000 0.260 109 V C 0.629 176.768 176.094 0.075 0.000 1.043 109 V CA -0.252 62.087 62.300 0.065 0.000 1.047 109 V CB -1.216 30.638 31.823 0.052 0.000 1.066 109 V HN 0.747 nan 8.190 nan 0.000 0.481 110 L N 3.743 125.006 121.223 0.067 0.000 2.479 110 L HA 0.683 5.023 4.340 -0.000 0.000 0.249 110 L C 1.568 178.476 176.870 0.062 0.000 1.178 110 L CA 0.638 55.526 54.840 0.080 0.000 0.811 110 L CB 0.101 42.199 42.059 0.064 0.000 1.187 110 L HN 0.763 nan 8.230 nan 0.000 0.480 111 G N -0.504 108.341 108.800 0.076 0.000 2.159 111 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 111 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 111 G C 0.314 175.246 174.900 0.053 0.000 0.977 111 G CA -0.154 44.981 45.100 0.058 0.000 0.652 111 G HN 0.584 nan 8.290 nan 0.000 0.531 112 Q N 1.076 120.914 119.800 0.063 0.000 2.244 112 Q HA 0.301 4.641 4.340 -0.000 0.000 0.278 112 Q C -1.908 174.101 176.000 0.014 0.000 1.093 112 Q CA -1.247 54.530 55.803 -0.043 0.000 0.916 112 Q CB 0.478 29.083 28.738 -0.221 0.000 1.159 112 Q HN 0.238 nan 8.270 nan 0.000 0.384 113 P HA -0.135 nan 4.420 nan 0.000 0.263 113 P C -0.937 176.456 177.300 0.154 0.000 1.175 113 P CA 0.436 63.567 63.100 0.052 0.000 0.761 113 P CB 0.323 32.029 31.700 0.011 0.000 0.794 114 K N 2.231 122.778 120.400 0.246 0.000 2.205 114 K HA 0.630 4.950 4.320 -0.000 0.000 0.279 114 K C -0.890 175.886 176.600 0.293 0.000 1.027 114 K CA -0.646 55.863 56.287 0.370 0.000 0.932 114 K CB 0.757 33.415 32.500 0.262 0.000 1.032 114 K HN 0.419 nan 8.250 nan 0.000 0.466 115 A N 3.744 126.779 122.820 0.359 0.000 2.365 115 A HA 0.384 4.704 4.320 -0.000 0.000 0.318 115 A C -1.185 176.486 177.584 0.145 0.000 1.091 115 A CA -1.042 51.133 52.037 0.229 0.000 0.763 115 A CB 1.164 20.277 19.000 0.188 0.000 1.248 115 A HN 0.867 nan 8.150 nan 0.000 0.442 116 N N 1.966 120.691 118.700 0.041 0.000 2.498 116 N HA 0.556 5.296 4.740 -0.000 0.000 0.287 116 N C -2.382 173.024 175.510 -0.174 0.000 1.097 116 N CA -1.165 51.800 53.050 -0.140 0.000 0.973 116 N CB 1.207 39.709 38.487 0.024 0.000 1.153 116 N HN 0.472 nan 8.380 nan 0.000 0.472 117 P HA 0.126 nan 4.420 nan 0.000 0.274 117 P C -0.884 176.376 177.300 -0.067 0.000 1.260 117 P CA -0.188 62.814 63.100 -0.163 0.000 0.793 117 P CB 0.519 31.923 31.700 -0.493 0.000 1.048 118 T N 0.219 114.774 114.554 0.001 0.000 2.991 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.347 118 T C -0.289 174.417 174.700 0.010 0.000 1.122 118 T CA -0.479 61.627 62.100 0.009 0.000 1.062 118 T CB 0.200 69.093 68.868 0.042 0.000 1.043 118 T HN 0.334 nan 8.240 nan 0.000 0.491 119 V N 4.021 123.918 119.914 -0.029 0.000 2.488 119 V HA 0.632 4.752 4.120 -0.000 0.000 0.277 119 V C -0.317 175.776 176.094 -0.001 0.000 1.046 119 V CA 0.231 62.514 62.300 -0.028 0.000 0.986 119 V CB 0.749 32.520 31.823 -0.088 0.000 0.989 119 V HN 0.785 nan 8.190 nan 0.000 0.475 120 T N 8.166 122.753 114.554 0.055 0.000 2.815 120 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 120 T C -0.411 174.369 174.700 0.133 0.000 1.000 120 T CA -0.232 61.905 62.100 0.061 0.000 0.958 120 T CB 1.171 70.129 68.868 0.151 0.000 0.944 120 T HN 0.676 nan 8.240 nan 0.000 0.442 121 L N 3.271 124.504 121.223 0.017 0.000 2.325 121 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 121 L C -1.045 175.833 176.870 0.015 0.000 1.054 121 L CA -0.639 54.266 54.840 0.107 0.000 0.804 121 L CB 0.838 42.933 42.059 0.060 0.000 1.200 121 L HN 0.560 nan 8.230 nan 0.000 0.436 122 F N 3.143 123.141 119.950 0.079 0.000 2.540 122 F HA 0.536 5.063 4.527 -0.000 0.000 0.317 122 F C -2.149 173.636 175.800 -0.024 0.000 1.104 122 F CA -2.009 56.009 58.000 0.031 0.000 0.913 122 F CB 1.675 40.687 39.000 0.021 0.000 1.170 122 F HN 0.251 nan 8.300 nan 0.000 0.450 123 P HA 0.331 nan 4.420 nan 0.000 0.290 123 P C -2.666 174.569 177.300 -0.108 0.000 1.275 123 P CA -1.861 61.186 63.100 -0.089 0.000 0.841 123 P CB 0.362 32.063 31.700 0.001 0.000 1.042 124 P HA -0.027 nan 4.420 nan 0.000 0.264 124 P C 0.007 177.244 177.300 -0.104 0.000 1.179 124 P CA 0.431 63.390 63.100 -0.235 0.000 0.763 124 P CB 0.234 31.698 31.700 -0.394 0.000 0.806 125 S N 1.243 116.904 115.700 -0.065 0.000 2.553 125 S HA -0.050 4.420 4.470 -0.000 0.000 0.271 125 S C 1.659 176.253 174.600 -0.011 0.000 1.362 125 S CA 0.390 58.576 58.200 -0.023 0.000 1.010 125 S CB 0.029 63.210 63.200 -0.030 0.000 0.865 125 S HN 0.724 nan 8.310 nan 0.000 0.543 126 S N 0.512 116.217 115.700 0.009 0.000 2.527 126 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 126 S C 1.088 175.695 174.600 0.011 0.000 0.985 126 S CA 0.565 58.777 58.200 0.019 0.000 0.921 126 S CB -0.130 63.085 63.200 0.024 0.000 0.772 126 S HN 0.707 nan 8.310 nan 0.000 0.529 127 E N 0.274 120.474 120.200 -0.001 0.000 2.465 127 E HA 0.195 4.545 4.350 -0.000 0.000 0.209 127 E C 1.555 178.145 176.600 -0.017 0.000 0.951 127 E CA -0.076 56.320 56.400 -0.006 0.000 0.997 127 E CB -0.503 29.192 29.700 -0.009 0.000 1.025 127 E HN 0.489 nan 8.360 nan 0.000 0.500 128 E N 1.387 121.569 120.200 -0.030 0.000 2.051 128 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 128 E C 1.989 178.567 176.600 -0.037 0.000 0.991 128 E CA 0.662 57.033 56.400 -0.047 0.000 0.799 128 E CB 0.045 29.699 29.700 -0.077 0.000 0.748 128 E HN 0.232 nan 8.360 nan 0.000 0.449 129 L N 1.012 122.220 121.223 -0.025 0.000 2.551 129 L HA -0.118 4.222 4.340 -0.000 0.000 0.228 129 L C 2.386 179.264 176.870 0.014 0.000 1.153 129 L CA 0.365 55.206 54.840 0.001 0.000 0.851 129 L CB -0.056 42.022 42.059 0.032 0.000 0.959 129 L HN 0.082 nan 8.230 nan 0.000 0.451 130 Q N -0.304 119.499 119.800 0.005 0.000 2.212 130 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 130 Q C 1.926 177.928 176.000 0.004 0.000 0.950 130 Q CA 1.189 56.997 55.803 0.008 0.000 0.863 130 Q CB 0.107 28.847 28.738 0.005 0.000 0.944 130 Q HN 0.472 nan 8.270 nan 0.000 0.465 131 A N 1.211 124.028 122.820 -0.004 0.000 2.370 131 A HA 0.033 4.353 4.320 -0.000 0.000 0.238 131 A C 0.278 177.860 177.584 -0.004 0.000 1.289 131 A CA -0.227 51.806 52.037 -0.006 0.000 0.885 131 A CB -0.243 18.748 19.000 -0.014 0.000 0.961 131 A HN 0.398 nan 8.150 nan 0.000 0.499 132 N N -0.559 118.143 118.700 0.003 0.000 2.746 132 N HA -0.126 4.614 4.740 -0.000 0.000 0.250 132 N C -0.526 174.985 175.510 0.002 0.000 1.055 132 N CA 1.125 54.181 53.050 0.010 0.000 0.699 132 N CB -0.580 37.914 38.487 0.011 0.000 0.919 132 N HN 0.682 nan 8.380 nan 0.000 0.548 133 K N -0.287 120.107 120.400 -0.011 0.000 2.495 133 K HA 0.825 5.145 4.320 -0.000 0.000 0.268 133 K C -1.382 175.183 176.600 -0.058 0.000 1.008 133 K CA -0.380 55.889 56.287 -0.030 0.000 0.882 133 K CB 2.140 34.617 32.500 -0.039 0.000 1.443 133 K HN 0.158 nan 8.250 nan 0.000 0.447 134 A N 1.080 123.843 122.820 -0.095 0.000 2.508 134 A HA 0.347 4.667 4.320 -0.000 0.000 0.297 134 A C -1.198 176.256 177.584 -0.217 0.000 1.036 134 A CA -0.492 51.431 52.037 -0.189 0.000 0.957 134 A CB 1.095 19.968 19.000 -0.212 0.000 1.428 134 A HN 0.523 nan 8.150 nan 0.000 0.393 135 T N 2.082 116.502 114.554 -0.223 0.000 2.886 135 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 135 T C -0.864 173.711 174.700 -0.209 0.000 1.012 135 T CA -0.506 61.483 62.100 -0.186 0.000 0.982 135 T CB 0.608 69.431 68.868 -0.075 0.000 1.018 135 T HN 0.644 nan 8.240 nan 0.000 0.451 136 L N 3.966 125.052 121.223 -0.229 0.000 2.325 136 L HA 0.832 5.172 4.340 -0.000 0.000 0.278 136 L C -0.177 176.738 176.870 0.074 0.000 1.023 136 L CA -1.290 53.478 54.840 -0.119 0.000 0.811 136 L CB 1.908 43.861 42.059 -0.176 0.000 1.249 136 L HN 0.587 nan 8.230 nan 0.000 0.431 137 V N 2.402 122.464 119.914 0.246 0.000 2.531 137 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 137 V C -0.879 175.485 176.094 0.449 0.000 1.034 137 V CA -0.553 61.942 62.300 0.326 0.000 0.865 137 V CB 1.654 33.526 31.823 0.081 0.000 0.995 137 V HN 0.934 nan 8.190 nan 0.000 0.424 138 c N 8.322 127.227 118.600 0.507 0.000 2.200 138 c HA 0.590 5.160 4.570 -0.000 0.000 0.328 138 c C -0.005 174.194 174.090 0.181 0.000 1.148 138 c CA -0.807 55.668 56.329 0.244 0.000 1.624 138 c CB -0.599 41.840 42.510 -0.118 0.000 2.167 138 c HN 0.954 nan 8.230 nan 0.000 0.484 139 L N 8.960 130.308 121.223 0.208 0.000 2.363 139 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 139 L C -0.217 176.728 176.870 0.124 0.000 1.106 139 L CA 0.426 55.367 54.840 0.168 0.000 0.859 139 L CB -0.032 42.158 42.059 0.218 0.000 1.223 139 L HN 0.488 nan 8.230 nan 0.000 0.446 140 I N 4.687 125.323 120.570 0.110 0.000 2.315 140 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 140 I C 0.345 176.601 176.117 0.231 0.000 1.006 140 I CA -0.070 61.282 61.300 0.088 0.000 1.265 140 I CB 0.443 38.449 38.000 0.011 0.000 1.387 140 I HN 0.753 nan 8.210 nan 0.000 0.475 141 S N 3.276 119.126 115.700 0.249 0.000 2.656 141 S HA 0.483 4.953 4.470 -0.000 0.000 0.273 141 S C -0.483 174.296 174.600 0.298 0.000 1.168 141 S CA -0.723 57.653 58.200 0.293 0.000 0.817 141 S CB 2.178 65.476 63.200 0.164 0.000 1.146 141 S HN 0.586 nan 8.310 nan 0.000 0.475 142 D N 0.064 120.581 120.400 0.195 0.000 2.723 142 D HA -0.116 4.524 4.640 -0.000 0.000 0.236 142 D C -0.455 175.966 176.300 0.202 0.000 1.138 142 D CA 1.696 55.779 54.000 0.139 0.000 0.676 142 D CB -1.564 39.296 40.800 0.100 0.000 1.069 142 D HN 0.628 nan 8.370 nan 0.000 0.430 143 F N -1.307 118.683 119.950 0.067 0.000 2.611 143 F HA 0.790 5.317 4.527 0.000 0.000 0.324 143 F C -0.959 174.979 175.800 0.231 0.000 1.061 143 F CA -1.370 56.635 58.000 0.009 0.000 0.954 143 F CB 1.630 40.474 39.000 -0.259 0.000 1.301 143 F HN -0.105 nan 8.300 nan 0.000 0.482 144 Y N 1.113 121.519 120.300 0.177 0.000 2.521 144 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 144 Y C -3.016 173.089 175.900 0.340 0.000 1.176 144 Y CA -2.062 56.133 58.100 0.157 0.000 1.079 144 Y CB 1.900 40.447 38.460 0.146 0.000 1.341 144 Y HN 0.480 nan 8.280 nan 0.000 0.456 145 P HA 0.102 nan 4.420 nan 0.000 0.278 145 P C 0.214 177.103 177.300 -0.686 0.000 1.268 145 P CA 1.019 63.554 63.100 -0.942 0.000 0.813 145 P CB 0.511 31.869 31.700 -0.571 0.000 1.180 146 G N -1.669 106.552 108.800 -0.966 0.000 3.518 146 G HA2 0.453 4.413 3.960 -0.000 0.000 0.273 146 G HA3 0.453 4.413 3.960 -0.000 0.000 0.273 146 G C -0.163 174.486 174.900 -0.418 0.000 1.199 146 G CA 0.163 44.457 45.100 -1.343 0.000 0.899 146 G HN 0.625 nan 8.290 nan 0.000 0.533 147 A N -0.295 122.484 122.820 -0.069 0.000 2.371 147 A HA 0.862 5.182 4.320 -0.000 0.000 0.311 147 A C -1.197 176.486 177.584 0.164 0.000 1.068 147 A CA -0.577 51.486 52.037 0.043 0.000 0.744 147 A CB 2.491 21.463 19.000 -0.046 0.000 1.239 147 A HN 0.406 nan 8.150 nan 0.000 0.435 148 V N 0.638 120.613 119.914 0.101 0.000 3.216 148 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 148 V C -0.749 175.325 176.094 -0.032 0.000 1.286 148 V CA -0.468 61.820 62.300 -0.020 0.000 1.048 148 V CB 2.981 34.654 31.823 -0.248 0.000 1.081 148 V HN 0.987 nan 8.190 nan 0.000 0.442 149 T N 2.000 116.512 114.554 -0.070 0.000 2.847 149 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 149 T C -0.820 173.831 174.700 -0.082 0.000 0.998 149 T CA -0.342 61.727 62.100 -0.052 0.000 0.967 149 T CB 1.368 70.209 68.868 -0.045 0.000 0.954 149 T HN 0.366 nan 8.240 nan 0.000 0.441 150 V N 2.884 122.761 119.914 -0.063 0.000 2.394 150 V HA 0.850 4.970 4.120 -0.000 0.000 0.282 150 V C 0.120 176.162 176.094 -0.088 0.000 1.031 150 V CA -0.530 61.703 62.300 -0.112 0.000 0.881 150 V CB 1.193 32.976 31.823 -0.068 0.000 0.982 150 V HN 1.097 nan 8.190 nan 0.000 0.451 151 A N 4.583 127.292 122.820 -0.184 0.000 2.498 151 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 151 A C -1.901 175.573 177.584 -0.183 0.000 1.075 151 A CA -0.604 51.386 52.037 -0.077 0.000 0.714 151 A CB 1.323 20.301 19.000 -0.036 0.000 1.299 151 A HN 0.775 nan 8.150 nan 0.000 0.407 152 W N 1.084 122.389 121.300 0.008 0.000 2.819 152 W HA 0.651 5.311 4.660 -0.000 0.000 0.337 152 W C -0.197 176.328 176.519 0.011 0.000 1.077 152 W CA -0.298 57.064 57.345 0.028 0.000 1.226 152 W CB 2.186 31.676 29.460 0.050 0.000 1.419 152 W HN 0.691 nan 8.180 nan 0.000 0.502 153 K N 1.479 122.026 120.400 0.245 0.000 2.443 153 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 153 K C 0.045 176.623 176.600 -0.038 0.000 0.972 153 K CA -1.070 55.266 56.287 0.083 0.000 0.833 153 K CB 2.155 34.671 32.500 0.026 0.000 1.317 153 K HN 0.392 nan 8.250 nan 0.000 0.441 154 A N 0.731 123.433 122.820 -0.197 0.000 3.364 154 A HA 0.041 4.361 4.320 -0.000 0.000 0.157 154 A C 0.707 178.019 177.584 -0.454 0.000 1.964 154 A CA 0.569 52.255 52.037 -0.585 0.000 1.162 154 A CB -0.705 18.030 19.000 -0.442 0.000 1.836 154 A HN 0.881 nan 8.150 nan 0.000 0.802 155 D N -1.651 118.545 120.400 -0.339 0.000 2.392 155 D HA 0.281 4.921 4.640 -0.000 0.000 0.228 155 D C 0.960 177.223 176.300 -0.062 0.000 1.003 155 D CA 1.740 55.669 54.000 -0.118 0.000 0.917 155 D CB 0.226 41.057 40.800 0.051 0.000 0.890 155 D HN 0.675 nan 8.370 nan 0.000 0.532 156 G N -1.867 106.889 108.800 -0.074 0.000 3.617 156 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 156 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 156 G C 0.238 175.122 174.900 -0.027 0.000 0.967 156 G CA -0.224 44.855 45.100 -0.035 0.000 0.878 156 G HN 0.190 nan 8.290 nan 0.000 0.439 157 S N 2.606 118.288 115.700 -0.029 0.000 2.578 157 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 157 S C -2.471 172.121 174.600 -0.014 0.000 1.195 157 S CA -0.967 57.225 58.200 -0.014 0.000 1.050 157 S CB 1.913 65.111 63.200 -0.004 0.000 1.012 157 S HN 0.155 nan 8.310 nan 0.000 0.511 158 P HA -0.076 nan 4.420 nan 0.000 0.268 158 P C 0.076 177.393 177.300 0.027 0.000 1.171 158 P CA 0.429 63.544 63.100 0.025 0.000 0.761 158 P CB 0.352 32.068 31.700 0.026 0.000 0.786 159 V N 1.670 121.621 119.914 0.062 0.000 3.548 159 V HA 0.052 4.172 4.120 -0.000 0.000 0.279 159 V C 0.941 177.073 176.094 0.064 0.000 1.446 159 V CA -0.025 62.314 62.300 0.065 0.000 1.023 159 V CB -0.329 31.558 31.823 0.107 0.000 0.820 159 V HN 0.509 nan 8.190 nan 0.000 0.438 160 K N 2.739 123.185 120.400 0.078 0.000 2.362 160 K HA 0.129 4.449 4.320 -0.000 0.000 0.261 160 K C -0.186 176.426 176.600 0.020 0.000 1.195 160 K CA 1.151 57.472 56.287 0.057 0.000 1.233 160 K CB -0.579 31.953 32.500 0.053 0.000 0.795 160 K HN 0.516 nan 8.250 nan 0.000 0.498 161 A N 3.721 126.535 122.820 -0.010 0.000 0.997 161 A HA 0.451 4.771 4.320 -0.000 0.000 0.195 161 A C 0.356 177.905 177.584 -0.060 0.000 0.983 161 A CA -0.383 51.641 52.037 -0.022 0.000 0.682 161 A CB -0.572 18.428 19.000 0.001 0.000 0.541 161 A HN 1.340 nan 8.150 nan 0.000 0.351 162 G N -0.032 108.716 108.800 -0.088 0.000 2.141 162 G HA2 0.260 4.220 3.960 -0.000 0.000 0.195 162 G HA3 0.260 4.220 3.960 -0.000 0.000 0.195 162 G C 0.509 175.264 174.900 -0.242 0.000 1.012 162 G CA 0.342 45.364 45.100 -0.130 0.000 0.696 162 G HN 2.410 nan 8.290 nan 0.000 0.508 163 V N -1.684 118.088 119.914 -0.236 0.000 2.495 163 V HA 0.897 5.017 4.120 -0.000 0.000 0.298 163 V C -0.767 175.150 176.094 -0.296 0.000 1.031 163 V CA -0.948 61.153 62.300 -0.332 0.000 0.871 163 V CB 1.882 33.581 31.823 -0.207 0.000 0.988 163 V HN 0.179 nan 8.190 nan 0.000 0.432 164 E N 4.021 123.913 120.200 -0.514 0.000 2.191 164 E HA 0.514 4.864 4.350 -0.000 0.000 0.263 164 E C -0.558 175.923 176.600 -0.198 0.000 0.881 164 E CA -0.351 55.811 56.400 -0.396 0.000 0.757 164 E CB 2.129 31.484 29.700 -0.575 0.000 1.147 164 E HN 0.858 nan 8.360 nan 0.000 0.414 165 T N 1.323 115.876 114.554 -0.003 0.000 2.952 165 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 165 T C 0.249 175.016 174.700 0.112 0.000 1.024 165 T CA -0.681 61.478 62.100 0.099 0.000 1.029 165 T CB 1.518 70.447 68.868 0.100 0.000 1.094 165 T HN 0.531 nan 8.240 nan 0.000 0.515 166 T N -0.753 113.884 114.554 0.138 0.000 2.924 166 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 166 T C -0.344 174.430 174.700 0.123 0.000 1.045 166 T CA -1.125 61.050 62.100 0.126 0.000 1.015 166 T CB 1.162 70.109 68.868 0.132 0.000 1.103 166 T HN 0.318 nan 8.240 nan 0.000 0.496 167 K N 1.717 122.183 120.400 0.109 0.000 2.336 167 K HA 0.253 4.573 4.320 -0.000 0.000 0.262 167 K C -2.405 174.286 176.600 0.150 0.000 0.992 167 K CA -1.178 55.179 56.287 0.116 0.000 0.927 167 K CB 0.138 32.696 32.500 0.097 0.000 0.956 167 K HN 0.490 nan 8.250 nan 0.000 0.495 168 P HA 0.088 nan 4.420 nan 0.000 0.287 168 P C -0.910 176.562 177.300 0.286 0.000 1.281 168 P CA -0.304 62.945 63.100 0.249 0.000 0.781 168 P CB 1.209 33.054 31.700 0.243 0.000 0.903 169 S N 2.981 118.795 115.700 0.191 0.000 2.482 169 S HA 0.370 4.840 4.470 -0.000 0.000 0.303 169 S C -0.109 174.409 174.600 -0.137 0.000 1.091 169 S CA -0.871 57.365 58.200 0.060 0.000 1.057 169 S CB 0.674 63.890 63.200 0.027 0.000 1.031 169 S HN 0.178 nan 8.310 nan 0.000 0.485 170 K N 2.494 122.658 120.400 -0.392 0.000 2.380 170 K HA 0.114 4.434 4.320 -0.000 0.000 0.267 170 K C 0.558 176.992 176.600 -0.277 0.000 0.990 170 K CA 0.172 56.111 56.287 -0.580 0.000 0.946 170 K CB 0.408 32.579 32.500 -0.549 0.000 0.937 170 K HN 0.694 nan 8.250 nan 0.000 0.491 171 Q N -0.376 119.281 119.800 -0.239 0.000 2.915 171 Q HA 0.087 4.427 4.340 -0.000 0.000 0.186 171 Q C 1.245 177.154 176.000 -0.153 0.000 1.106 171 Q CA -0.296 55.419 55.803 -0.145 0.000 0.700 171 Q CB 0.559 29.239 28.738 -0.097 0.000 4.029 171 Q HN 0.677 nan 8.270 nan 0.000 0.362 172 S N -0.343 115.288 115.700 -0.115 0.000 2.486 172 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 172 S C 0.760 175.293 174.600 -0.111 0.000 1.011 172 S CA 0.914 59.043 58.200 -0.118 0.000 0.921 172 S CB -0.245 62.906 63.200 -0.081 0.000 0.785 172 S HN 0.604 nan 8.310 nan 0.000 0.517 173 N N 1.930 120.572 118.700 -0.097 0.000 2.313 173 N HA 0.149 4.889 4.740 -0.000 0.000 0.207 173 N C -0.102 175.345 175.510 -0.105 0.000 1.141 173 N CA 0.201 53.202 53.050 -0.082 0.000 0.830 173 N CB -0.646 37.808 38.487 -0.056 0.000 1.008 173 N HN 0.315 nan 8.380 nan 0.000 0.481 174 N N -2.113 116.503 118.700 -0.140 0.000 2.815 174 N HA -0.202 4.538 4.740 -0.000 0.000 0.247 174 N C -0.559 174.849 175.510 -0.169 0.000 1.030 174 N CA 1.289 54.245 53.050 -0.156 0.000 0.881 174 N CB -1.138 37.277 38.487 -0.120 0.000 1.134 174 N HN 0.371 nan 8.380 nan 0.000 0.582 175 K N -0.518 119.796 120.400 -0.142 0.000 2.380 175 K HA 0.664 4.984 4.320 -0.000 0.000 0.243 175 K C -0.169 176.336 176.600 -0.159 0.000 1.071 175 K CA -0.490 55.785 56.287 -0.021 0.000 0.942 175 K CB 0.386 32.899 32.500 0.022 0.000 1.324 175 K HN 0.009 nan 8.250 nan 0.000 0.517 176 Y N -0.651 119.484 120.300 -0.275 0.000 2.567 176 Y HA 0.730 5.280 4.550 -0.000 0.000 0.333 176 Y C 0.046 175.749 175.900 -0.328 0.000 1.106 176 Y CA -1.057 56.801 58.100 -0.402 0.000 1.157 176 Y CB 1.780 39.818 38.460 -0.703 0.000 1.277 176 Y HN 0.541 nan 8.280 nan 0.000 0.490 177 A N 0.648 123.488 122.820 0.034 0.000 2.485 177 A HA 1.015 5.335 4.320 -0.000 0.000 0.292 177 A C -1.466 176.263 177.584 0.242 0.000 1.147 177 A CA -0.342 51.788 52.037 0.155 0.000 0.750 177 A CB 1.547 20.598 19.000 0.085 0.000 1.331 177 A HN 1.428 nan 8.150 nan 0.000 0.419 178 A N 0.020 122.992 122.820 0.253 0.000 2.581 178 A HA 0.608 4.928 4.320 -0.000 0.000 0.309 178 A C -0.446 177.251 177.584 0.188 0.000 1.022 178 A CA 0.206 52.381 52.037 0.231 0.000 0.833 178 A CB -0.057 19.129 19.000 0.310 0.000 1.208 178 A HN 2.254 nan 8.150 nan 0.000 0.388 179 S N 0.517 116.317 115.700 0.166 0.000 2.739 179 S HA 0.949 5.419 4.470 -0.000 0.000 0.306 179 S C -0.044 174.694 174.600 0.230 0.000 1.115 179 S CA -0.349 57.958 58.200 0.179 0.000 0.985 179 S CB 1.867 65.157 63.200 0.149 0.000 1.133 179 S HN 2.136 nan 8.310 nan 0.000 0.541 180 S N 0.696 116.585 115.700 0.315 0.000 2.652 180 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 180 S C -1.699 173.231 174.600 0.550 0.000 1.172 180 S CA -0.824 57.616 58.200 0.400 0.000 1.009 180 S CB 0.164 63.619 63.200 0.425 0.000 1.094 180 S HN 0.873 nan 8.310 nan 0.000 0.471 181 Y N 3.364 123.764 120.300 0.167 0.000 2.468 181 Y HA 0.888 5.438 4.550 -0.000 0.000 0.342 181 Y C -1.168 174.524 175.900 -0.347 0.000 1.021 181 Y CA -1.664 56.413 58.100 -0.039 0.000 1.079 181 Y CB 0.682 39.107 38.460 -0.058 0.000 1.226 181 Y HN 0.446 nan 8.280 nan 0.000 0.460 182 L N 2.881 123.779 121.223 -0.541 0.000 2.334 182 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 182 L C -0.750 175.938 176.870 -0.304 0.000 1.014 182 L CA -0.711 53.732 54.840 -0.661 0.000 0.815 182 L CB 1.872 43.320 42.059 -1.018 0.000 1.268 182 L HN 0.908 nan 8.230 nan 0.000 0.428 183 S N 5.404 120.972 115.700 -0.221 0.000 2.498 183 S HA 0.712 5.182 4.470 -0.000 0.000 0.324 183 S C 0.133 174.665 174.600 -0.113 0.000 1.071 183 S CA -0.617 57.516 58.200 -0.111 0.000 1.113 183 S CB 1.115 64.293 63.200 -0.037 0.000 0.976 183 S HN 0.476 nan 8.310 nan 0.000 0.462 184 L N 1.816 122.965 121.223 -0.123 0.000 2.798 184 L HA 0.755 5.095 4.340 -0.000 0.000 0.230 184 L C 0.383 177.248 176.870 -0.009 0.000 1.868 184 L CA -0.905 53.901 54.840 -0.056 0.000 2.126 184 L CB 0.648 42.654 42.059 -0.090 0.000 2.569 184 L HN 0.707 nan 8.230 nan 0.000 0.592 185 T N -4.801 109.785 114.554 0.053 0.000 2.932 185 T HA 0.323 4.673 4.350 -0.000 0.000 0.318 185 T C -2.561 172.224 174.700 0.142 0.000 1.265 185 T CA -1.481 60.659 62.100 0.067 0.000 1.036 185 T CB 1.749 70.658 68.868 0.069 0.000 1.209 185 T HN 0.092 nan 8.240 nan 0.000 0.484 186 P HA -0.186 nan 4.420 nan 0.000 0.218 186 P C 1.062 178.499 177.300 0.227 0.000 1.154 186 P CA 1.550 64.782 63.100 0.220 0.000 0.872 186 P CB 0.098 31.880 31.700 0.135 0.000 0.790 187 E N -0.733 119.553 120.200 0.143 0.000 2.107 187 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 187 E C 2.029 178.710 176.600 0.135 0.000 0.982 187 E CA 0.726 57.189 56.400 0.105 0.000 0.809 187 E CB -0.697 29.044 29.700 0.068 0.000 0.756 187 E HN 0.350 nan 8.360 nan 0.000 0.459 188 Q N -0.404 119.505 119.800 0.181 0.000 2.444 188 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 188 Q C 0.881 177.125 176.000 0.406 0.000 0.948 188 Q CA 0.304 56.256 55.803 0.247 0.000 0.946 188 Q CB 0.096 28.953 28.738 0.198 0.000 1.027 188 Q HN 0.571 nan 8.270 nan 0.000 0.513 189 W N -0.195 121.173 121.300 0.113 0.000 2.893 189 W HA 0.132 4.792 4.660 -0.000 0.000 0.253 189 W C 1.030 177.635 176.519 0.144 0.000 1.171 189 W CA -0.021 57.362 57.345 0.062 0.000 1.480 189 W CB 0.470 29.895 29.460 -0.059 0.000 0.963 189 W HN -0.053 nan 8.180 nan 0.000 0.637 190 K N 1.450 121.770 120.400 -0.133 0.000 2.076 190 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 190 K C 1.627 178.134 176.600 -0.155 0.000 1.051 190 K CA 1.562 57.684 56.287 -0.275 0.000 0.949 190 K CB -0.245 32.194 32.500 -0.101 0.000 0.726 190 K HN -0.014 nan 8.250 nan 0.000 0.443 191 S N 1.466 117.131 115.700 -0.058 0.000 3.870 191 S HA 0.037 4.507 4.470 -0.000 0.000 0.198 191 S C -0.259 174.207 174.600 -0.223 0.000 1.336 191 S CA -0.303 57.830 58.200 -0.112 0.000 1.049 191 S CB -0.513 62.625 63.200 -0.103 0.000 1.412 191 S HN 0.190 nan 8.310 nan 0.000 0.448 192 H N 0.124 119.157 119.070 -0.061 0.000 3.001 192 H HA 0.478 5.034 4.556 -0.000 0.000 0.266 192 H C 0.345 175.623 175.328 -0.083 0.000 1.532 192 H CA -0.809 55.220 56.048 -0.032 0.000 1.187 192 H CB 1.235 31.069 29.762 0.119 0.000 1.881 192 H HN 0.292 nan 8.280 nan 0.000 0.643 193 R N -0.155 120.436 120.500 0.152 0.000 2.428 193 R HA 0.150 4.490 4.340 -0.000 0.000 0.193 193 R C -0.683 175.644 176.300 0.046 0.000 0.852 193 R CA 0.868 56.993 56.100 0.041 0.000 1.055 193 R CB 0.796 31.117 30.300 0.035 0.000 1.343 193 R HN 0.565 nan 8.270 nan 0.000 0.655 194 S N -0.869 114.883 115.700 0.087 0.000 2.596 194 S HA 0.316 4.786 4.470 -0.000 0.000 0.305 194 S C -1.556 173.131 174.600 0.145 0.000 1.086 194 S CA -0.922 57.373 58.200 0.158 0.000 0.909 194 S CB 0.354 63.613 63.200 0.097 0.000 1.106 194 S HN 0.072 nan 8.310 nan 0.000 0.450 195 Y N 1.948 122.340 120.300 0.153 0.000 2.419 195 Y HA 0.797 5.347 4.550 -0.000 0.000 0.328 195 Y C 0.908 176.925 175.900 0.195 0.000 1.162 195 Y CA -0.049 58.158 58.100 0.178 0.000 1.174 195 Y CB 2.132 40.763 38.460 0.285 0.000 1.228 195 Y HN 1.061 nan 8.280 nan 0.000 0.473 196 S N 0.908 116.795 115.700 0.312 0.000 2.564 196 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 196 S C -1.468 173.144 174.600 0.021 0.000 1.124 196 S CA -0.858 57.433 58.200 0.150 0.000 0.869 196 S CB 1.314 64.547 63.200 0.055 0.000 1.105 196 S HN 0.884 nan 8.310 nan 0.000 0.472 197 c N 3.132 121.581 118.600 -0.252 0.000 2.322 197 c HA 0.643 5.213 4.570 -0.000 0.000 0.324 197 c C -0.477 173.370 174.090 -0.406 0.000 1.284 197 c CA -0.105 55.810 56.329 -0.690 0.000 1.606 197 c CB 0.373 42.227 42.510 -1.093 0.000 2.251 197 c HN 0.965 nan 8.230 nan 0.000 0.502 198 Q N 3.963 123.544 119.800 -0.365 0.000 2.322 198 Q HA 0.589 4.929 4.340 -0.000 0.000 0.265 198 Q C -1.253 174.615 176.000 -0.219 0.000 0.985 198 Q CA -0.360 55.310 55.803 -0.221 0.000 0.849 198 Q CB 2.022 30.678 28.738 -0.137 0.000 1.274 198 Q HN 0.743 nan 8.270 nan 0.000 0.449 199 V N 3.078 122.880 119.914 -0.185 0.000 2.325 199 V HA 0.263 4.383 4.120 -0.000 0.000 0.280 199 V C -0.269 175.744 176.094 -0.136 0.000 1.016 199 V CA -0.724 61.466 62.300 -0.183 0.000 0.818 199 V CB 1.296 32.984 31.823 -0.225 0.000 1.019 199 V HN 0.717 nan 8.190 nan 0.000 0.434 200 T N 3.870 118.360 114.554 -0.106 0.000 2.723 200 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 200 T C -0.361 174.309 174.700 -0.049 0.000 0.925 200 T CA 0.005 62.064 62.100 -0.068 0.000 1.030 200 T CB 0.026 68.858 68.868 -0.061 0.000 0.905 200 T HN 0.840 nan 8.240 nan 0.000 0.502 201 H N 1.981 120.963 119.070 -0.148 0.000 2.727 201 H HA 0.413 4.969 4.556 -0.000 0.000 0.330 201 H C -0.315 174.968 175.328 -0.075 0.000 0.986 201 H CA -0.526 55.435 56.048 -0.146 0.000 1.251 201 H CB 0.684 30.306 29.762 -0.233 0.000 1.493 201 H HN 0.686 nan 8.280 nan 0.000 0.515 202 E N 3.812 123.735 120.200 -0.461 0.000 2.446 202 E HA -0.198 4.152 4.350 -0.000 0.000 0.162 202 E C 0.989 177.490 176.600 -0.166 0.000 1.797 202 E CA 1.177 57.361 56.400 -0.359 0.000 0.619 202 E CB -1.179 28.209 29.700 -0.519 0.000 1.050 202 E HN 1.169 nan 8.360 nan 0.000 0.321 203 G N 2.340 111.077 108.800 -0.105 0.000 2.439 203 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.305 203 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.305 203 G C 0.134 175.016 174.900 -0.030 0.000 0.966 203 G CA 0.877 45.943 45.100 -0.057 0.000 0.890 203 G HN 0.723 nan 8.290 nan 0.000 0.513 204 S N -0.294 115.396 115.700 -0.016 0.000 2.652 204 S HA 0.586 5.056 4.470 -0.000 0.000 0.252 204 S C 0.202 174.806 174.600 0.007 0.000 1.219 204 S CA 0.078 58.288 58.200 0.015 0.000 1.151 204 S CB 0.710 63.951 63.200 0.068 0.000 1.080 204 S HN 0.419 nan 8.310 nan 0.000 0.481 205 T N 3.906 118.450 114.554 -0.016 0.000 2.856 205 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 205 T C -0.032 174.644 174.700 -0.040 0.000 0.980 205 T CA -0.458 61.620 62.100 -0.035 0.000 1.091 205 T CB 1.182 70.026 68.868 -0.038 0.000 0.936 205 T HN 0.424 nan 8.240 nan 0.000 0.503 206 V N 2.112 121.989 119.914 -0.063 0.000 2.960 206 V HA 0.747 4.867 4.120 -0.000 0.000 0.315 206 V C -0.271 175.773 176.094 -0.083 0.000 1.087 206 V CA -0.941 61.319 62.300 -0.067 0.000 0.982 206 V CB 2.014 33.788 31.823 -0.081 0.000 1.039 206 V HN 1.005 nan 8.190 nan 0.000 0.437 207 E N 2.023 122.179 120.200 -0.074 0.000 2.539 207 E HA 0.305 4.655 4.350 -0.000 0.000 0.332 207 E C -1.525 175.038 176.600 -0.061 0.000 0.910 207 E CA -0.663 55.688 56.400 -0.082 0.000 0.785 207 E CB 1.047 30.706 29.700 -0.068 0.000 1.406 207 E HN 0.590 nan 8.360 nan 0.000 0.391 208 K N 2.317 122.674 120.400 -0.071 0.000 2.118 208 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 208 K C -0.183 176.409 176.600 -0.014 0.000 0.961 208 K CA -0.653 55.611 56.287 -0.039 0.000 0.876 208 K CB 1.850 34.324 32.500 -0.043 0.000 1.077 208 K HN 0.523 nan 8.250 nan 0.000 0.440 209 T N -0.650 113.919 114.554 0.026 0.000 2.905 209 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 209 T C -0.193 174.580 174.700 0.121 0.000 1.031 209 T CA -0.822 61.326 62.100 0.081 0.000 1.002 209 T CB 1.437 70.349 68.868 0.073 0.000 1.200 209 T HN 0.356 nan 8.240 nan 0.000 0.560 210 V N -1.153 118.883 119.914 0.205 0.000 2.971 210 V HA 0.937 5.057 4.120 -0.000 0.000 0.309 210 V C -0.708 175.575 176.094 0.315 0.000 1.130 210 V CA -1.248 61.205 62.300 0.255 0.000 0.964 210 V CB 1.326 33.336 31.823 0.313 0.000 1.029 210 V HN 1.312 nan 8.190 nan 0.000 0.427 211 A N 3.055 126.046 122.820 0.286 0.000 2.539 211 A HA 1.035 5.355 4.320 -0.000 0.000 0.296 211 A C -3.142 174.603 177.584 0.269 0.000 1.073 211 A CA -1.621 50.539 52.037 0.205 0.000 0.700 211 A CB 1.717 20.776 19.000 0.098 0.000 1.296 211 A HN 0.724 nan 8.150 nan 0.000 0.405 212 P HA 0.391 nan 4.420 nan 0.000 0.276 212 P C -0.481 176.907 177.300 0.145 0.000 1.235 212 P CA 0.197 63.433 63.100 0.227 0.000 0.772 212 P CB 1.058 32.705 31.700 -0.089 0.000 0.871 213 T N 2.055 116.716 114.554 0.178 0.000 2.797 213 T HA 0.205 4.555 4.350 -0.000 0.000 0.279 213 T C -0.530 174.231 174.700 0.102 0.000 0.991 213 T CA -0.678 61.486 62.100 0.108 0.000 0.979 213 T CB 0.430 69.352 68.868 0.090 0.000 0.943 213 T HN 0.187 nan 8.240 nan 0.000 0.444 214 E N 3.661 123.902 120.200 0.069 0.000 2.001 214 E HA 0.388 4.738 4.350 -0.000 0.000 0.279 214 E C 0.500 177.130 176.600 0.049 0.000 1.045 214 E CA -0.077 56.360 56.400 0.060 0.000 0.833 214 E CB 0.336 30.062 29.700 0.043 0.000 1.077 214 E HN 0.919 nan 8.360 nan 0.000 0.397 215 C N 0.714 120.046 119.300 0.053 0.000 5.607 215 C HA 0.092 4.552 4.460 -0.000 0.000 0.238 215 C C 0.635 175.651 174.990 0.043 0.000 0.626 215 C CA -0.281 58.761 59.018 0.042 0.000 2.252 215 C CB -0.028 27.733 27.740 0.035 0.000 1.463 215 C HN 0.525 nan 8.230 nan 0.000 0.321 216 S N 0.000 115.729 115.700 0.048 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.227 58.200 0.045 0.000 1.107 216 S CB 0.000 63.222 63.200 0.036 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517