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 3clo_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXDVLQKEID EVYATHPTAH EALDXGIVEQ HQQFVRSLTE VNGGCAVISD DATA SEQUENCE LSNRKSYVTV HPWANFLGLT PEEAALSVID SXDEDCIYRR IHPEDLVEKR DATA SEQUENCE LXEYKFFQKT FSXSPGERLK YRGRCRLRXX NEKGVYQYID NLVQIXQNTP DATA SEQUENCE AGNVWLIFCL YSLSADQRPE QGIYATITQX ERGEVETLSL SEEHRNILSE DATA SEQUENCE REKEILRCIR KGLSSKEIAA TLYISVNTVN RHRQNILEKL SVGNSIEACR DATA SEQUENCE AAELXKLL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.916 174.900 0.026 0.000 0.946 0 G CA 0.000 45.118 45.100 0.029 0.000 0.502 3 V N -0.886 118.988 119.914 -0.067 0.000 3.102 3 V HA 0.662 4.782 4.120 0.000 0.000 0.312 3 V C 1.063 177.082 176.094 -0.125 0.000 1.135 3 V CA -0.810 61.434 62.300 -0.093 0.000 1.022 3 V CB 1.668 33.426 31.823 -0.107 0.000 1.056 3 V HN 0.827 nan 8.190 nan 0.000 0.436 4 L N -0.487 120.638 121.223 -0.163 0.000 4.179 4 L HA -0.237 4.103 4.340 0.000 0.000 0.418 4 L C 1.799 178.531 176.870 -0.230 0.000 1.168 4 L CA 0.861 55.550 54.840 -0.252 0.000 0.972 4 L CB -1.118 40.750 42.059 -0.317 0.000 2.005 4 L HN 0.896 nan 8.230 nan 0.000 0.935 5 Q N 0.283 119.991 119.800 -0.153 0.000 2.079 5 Q HA -0.143 4.198 4.340 0.000 0.000 0.200 5 Q C 2.048 177.970 176.000 -0.131 0.000 0.974 5 Q CA 1.968 57.698 55.803 -0.121 0.000 0.840 5 Q CB -0.061 28.634 28.738 -0.072 0.000 0.898 5 Q HN 0.676 nan 8.270 nan 0.000 0.430 6 K N 1.128 121.452 120.400 -0.126 0.000 2.002 6 K HA -0.198 4.122 4.320 0.000 0.000 0.209 6 K C 1.759 178.267 176.600 -0.154 0.000 1.048 6 K CA 1.518 57.738 56.287 -0.112 0.000 0.930 6 K CB 0.122 32.566 32.500 -0.093 0.000 0.714 6 K HN -0.022 nan 8.250 nan 0.000 0.438 7 E N 0.831 120.887 120.200 -0.240 0.000 2.085 7 E HA -0.167 4.184 4.350 0.000 0.000 0.194 7 E C 1.905 178.361 176.600 -0.240 0.000 0.994 7 E CA 1.527 57.727 56.400 -0.333 0.000 0.801 7 E CB -0.117 29.118 29.700 -0.775 0.000 0.743 7 E HN 0.397 nan 8.360 nan 0.000 0.453 8 I N 0.881 121.288 120.570 -0.273 0.000 2.353 8 I HA -0.214 3.956 4.170 0.000 0.000 0.248 8 I C 1.363 177.154 176.117 -0.543 0.000 1.119 8 I CA 0.911 62.050 61.300 -0.268 0.000 1.417 8 I CB -0.124 37.752 38.000 -0.207 0.000 1.078 8 I HN 0.039 nan 8.210 nan 0.000 0.421 9 D N 1.222 121.417 120.400 -0.342 0.000 2.178 9 D HA -0.172 4.469 4.640 0.000 0.000 0.202 9 D C 2.314 178.543 176.300 -0.118 0.000 0.974 9 D CA 1.570 55.444 54.000 -0.209 0.000 0.841 9 D CB -0.227 40.540 40.800 -0.055 0.000 0.953 9 D HN 0.470 nan 8.370 nan 0.000 0.478 10 E N 0.746 120.885 120.200 -0.101 0.000 2.204 10 E HA -0.084 4.266 4.350 0.000 0.000 0.194 10 E C 2.296 178.869 176.600 -0.045 0.000 0.989 10 E CA 0.793 57.172 56.400 -0.036 0.000 0.824 10 E CB -0.800 28.891 29.700 -0.015 0.000 0.756 10 E HN 0.189 nan 8.360 nan 0.000 0.477 11 V N -0.161 119.663 119.914 -0.150 0.000 2.323 11 V HA -0.183 3.937 4.120 0.000 0.000 0.244 11 V C 2.432 178.390 176.094 -0.226 0.000 1.041 11 V CA 1.492 63.640 62.300 -0.252 0.000 1.025 11 V CB -0.821 30.738 31.823 -0.441 0.000 0.656 11 V HN 0.625 nan 8.190 nan 0.000 0.451 12 Y N 1.162 121.299 120.300 -0.272 0.000 2.193 12 Y HA -0.201 4.349 4.550 0.000 0.000 0.285 12 Y C 2.622 178.591 175.900 0.117 0.000 1.166 12 Y CA 0.814 58.879 58.100 -0.058 0.000 1.181 12 Y CB -1.535 36.898 38.460 -0.044 0.000 0.976 12 Y HN 0.218 nan 8.280 nan 0.000 0.520 13 A N -0.061 122.890 122.820 0.219 0.000 1.972 13 A HA -0.200 4.120 4.320 0.000 0.000 0.219 13 A C 2.314 180.016 177.584 0.196 0.000 1.169 13 A CA 2.185 54.334 52.037 0.187 0.000 0.635 13 A CB -1.320 17.751 19.000 0.118 0.000 0.810 13 A HN 0.543 nan 8.150 nan 0.000 0.446 14 T N -3.055 111.616 114.554 0.195 0.000 3.025 14 T HA -0.109 4.242 4.350 0.000 0.000 0.270 14 T C 0.635 175.546 174.700 0.351 0.000 1.126 14 T CA 1.009 63.239 62.100 0.218 0.000 1.105 14 T CB -0.578 68.403 68.868 0.188 0.000 0.884 14 T HN 0.613 nan 8.240 nan 0.000 0.522 15 H N 2.006 121.199 119.070 0.204 0.000 2.551 15 H HA 0.273 4.829 4.556 0.000 0.000 0.321 15 H C -2.269 173.134 175.328 0.126 0.000 1.028 15 H CA -2.342 53.800 56.048 0.157 0.000 1.215 15 H CB 2.008 31.890 29.762 0.200 0.000 1.414 15 H HN 0.125 nan 8.280 nan 0.000 0.480 16 P HA -0.039 nan 4.420 nan 0.000 0.243 16 P C 1.235 178.595 177.300 0.100 0.000 1.668 16 P CA 0.128 63.311 63.100 0.138 0.000 0.898 16 P CB -0.322 31.388 31.700 0.017 0.000 1.637 17 T N -0.282 114.313 114.554 0.067 0.000 2.759 17 T HA -0.187 4.163 4.350 0.000 0.000 0.269 17 T C 1.747 176.410 174.700 -0.060 0.000 1.042 17 T CA 1.641 63.722 62.100 -0.031 0.000 1.140 17 T CB -0.469 68.385 68.868 -0.023 0.000 0.864 17 T HN 0.128 nan 8.240 nan 0.000 0.455 18 A N 0.192 123.002 122.820 -0.017 0.000 2.121 18 A HA -0.029 4.291 4.320 0.000 0.000 0.218 18 A C 1.878 179.321 177.584 -0.235 0.000 1.154 18 A CA 1.089 53.052 52.037 -0.124 0.000 0.679 18 A CB -0.642 18.276 19.000 -0.138 0.000 0.795 18 A HN 0.808 nan 8.150 nan 0.000 0.458 19 H N -0.954 118.089 119.070 -0.045 0.000 2.517 19 H HA 0.210 4.766 4.556 0.000 0.000 0.282 19 H C -0.075 175.212 175.328 -0.068 0.000 1.023 19 H CA 0.031 56.052 56.048 -0.045 0.000 1.169 19 H CB 0.353 30.096 29.762 -0.030 0.000 1.454 19 H HN 0.647 nan 8.280 nan 0.000 0.556 20 E N 1.101 121.285 120.200 -0.027 0.000 2.179 20 E HA 0.495 4.845 4.350 0.000 0.000 0.275 20 E C -0.716 175.809 176.600 -0.125 0.000 0.945 20 E CA -0.928 55.421 56.400 -0.084 0.000 0.792 20 E CB 1.439 31.056 29.700 -0.138 0.000 1.125 20 E HN 0.190 nan 8.360 nan 0.000 0.397 21 A N 5.757 128.515 122.820 -0.104 0.000 2.410 21 A HA 0.386 4.706 4.320 0.000 0.000 0.292 21 A C -0.695 176.806 177.584 -0.138 0.000 1.232 21 A CA -0.099 51.880 52.037 -0.097 0.000 0.893 21 A CB -0.240 18.725 19.000 -0.059 0.000 1.131 21 A HN 0.601 nan 8.150 nan 0.000 0.530 22 L N 1.327 122.452 121.223 -0.164 0.000 2.309 22 L HA 0.573 4.913 4.340 0.000 0.000 0.261 22 L C 0.900 177.739 176.870 -0.053 0.000 1.021 22 L CA -0.607 54.100 54.840 -0.222 0.000 0.823 22 L CB 1.650 43.401 42.059 -0.512 0.000 1.366 22 L HN 0.784 nan 8.230 nan 0.000 0.423 26 I N 1.297 121.816 120.570 -0.085 0.000 2.142 26 I HA 0.137 4.307 4.170 0.000 0.000 0.240 26 I C 2.962 179.008 176.117 -0.119 0.000 1.078 26 I CA 2.827 64.029 61.300 -0.163 0.000 1.343 26 I CB -1.460 36.364 38.000 -0.294 0.000 1.046 26 I HN 0.312 nan 8.210 nan 0.000 0.405 27 V N 0.321 120.151 119.914 -0.140 0.000 2.469 27 V HA -0.265 3.856 4.120 0.000 0.000 0.251 27 V C 2.570 178.605 176.094 -0.098 0.000 1.064 27 V CA 2.297 64.534 62.300 -0.105 0.000 1.066 27 V CB -1.122 30.626 31.823 -0.124 0.000 0.667 27 V HN 0.815 nan 8.190 nan 0.000 0.461 28 E N -1.059 119.074 120.200 -0.112 0.000 2.158 28 E HA -0.159 4.191 4.350 0.000 0.000 0.191 28 E C 2.269 178.815 176.600 -0.091 0.000 0.982 28 E CA 0.772 57.108 56.400 -0.107 0.000 0.823 28 E CB -0.170 29.475 29.700 -0.092 0.000 0.766 28 E HN 0.705 nan 8.360 nan 0.000 0.468 29 Q N -0.268 119.453 119.800 -0.132 0.000 2.084 29 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 29 Q C 2.170 178.066 176.000 -0.173 0.000 0.978 29 Q CA 1.522 57.213 55.803 -0.187 0.000 0.844 29 Q CB -0.470 28.072 28.738 -0.326 0.000 0.898 29 Q HN 0.654 nan 8.270 nan 0.000 0.426 30 H N 0.509 119.532 119.070 -0.079 0.000 2.423 30 H HA -0.039 4.517 4.556 0.000 0.000 0.297 30 H C 2.078 177.415 175.328 0.014 0.000 1.075 30 H CA 1.034 57.060 56.048 -0.037 0.000 1.342 30 H CB 0.263 29.965 29.762 -0.101 0.000 1.395 30 H HN 0.387 nan 8.280 nan 0.000 0.530 31 Q N 0.209 120.050 119.800 0.068 0.000 2.050 31 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 31 Q C 2.831 178.843 176.000 0.019 0.000 0.980 31 Q CA 1.932 57.749 55.803 0.024 0.000 0.840 31 Q CB -0.128 28.579 28.738 -0.051 0.000 0.898 31 Q HN 0.625 nan 8.270 nan 0.000 0.424 32 Q N 0.613 120.420 119.800 0.012 0.000 2.050 32 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 32 Q C 1.698 177.719 176.000 0.034 0.000 0.980 32 Q CA 1.741 57.549 55.803 0.009 0.000 0.840 32 Q CB -1.229 27.509 28.738 0.000 0.000 0.898 32 Q HN 0.530 nan 8.270 nan 0.000 0.424 33 F N 0.596 120.510 119.950 -0.061 0.000 2.095 33 F HA -0.132 4.395 4.527 0.000 0.000 0.298 33 F C 2.253 178.035 175.800 -0.030 0.000 1.104 33 F CA 1.768 59.734 58.000 -0.058 0.000 1.232 33 F CB -0.449 38.495 39.000 -0.092 0.000 0.987 33 F HN 0.104 nan 8.300 nan 0.000 0.475 34 V N 1.161 120.916 119.914 -0.264 0.000 2.407 34 V HA -0.286 3.834 4.120 0.000 0.000 0.248 34 V C 2.639 178.633 176.094 -0.166 0.000 1.055 34 V CA 2.192 64.329 62.300 -0.272 0.000 1.049 34 V CB -0.618 31.216 31.823 0.017 0.000 0.662 34 V HN 0.318 nan 8.190 nan 0.000 0.455 35 R N -0.491 119.953 120.500 -0.094 0.000 2.081 35 R HA -0.124 4.216 4.340 0.000 0.000 0.235 35 R C 2.560 178.808 176.300 -0.087 0.000 1.131 35 R CA 1.704 57.770 56.100 -0.056 0.000 0.960 35 R CB -0.418 29.861 30.300 -0.035 0.000 0.856 35 R HN 0.463 nan 8.270 nan 0.000 0.436 36 S N 1.218 116.835 115.700 -0.137 0.000 2.368 36 S HA -0.123 4.347 4.470 0.000 0.000 0.224 36 S C 1.772 176.266 174.600 -0.176 0.000 1.029 36 S CA 0.874 58.998 58.200 -0.126 0.000 0.988 36 S CB -0.216 62.932 63.200 -0.087 0.000 0.838 36 S HN 0.170 nan 8.310 nan 0.000 0.462 37 L N 2.438 123.455 121.223 -0.342 0.000 2.046 37 L HA -0.101 4.239 4.340 0.000 0.000 0.208 37 L C 2.505 179.304 176.870 -0.119 0.000 1.077 37 L CA 2.370 57.036 54.840 -0.290 0.000 0.747 37 L CB -1.567 40.186 42.059 -0.510 0.000 0.896 37 L HN 0.488 nan 8.230 nan 0.000 0.432 38 T N -3.948 110.557 114.554 -0.080 0.000 2.962 38 T HA -0.152 4.199 4.350 0.000 0.000 0.270 38 T C 1.585 176.190 174.700 -0.159 0.000 1.088 38 T CA 1.374 63.460 62.100 -0.022 0.000 1.127 38 T CB -0.548 68.362 68.868 0.072 0.000 0.883 38 T HN 0.537 nan 8.240 nan 0.000 0.493 39 E N 0.387 120.504 120.200 -0.139 0.000 2.358 39 E HA 0.048 4.398 4.350 0.000 0.000 0.195 39 E C 2.008 178.495 176.600 -0.188 0.000 1.010 39 E CA 0.356 56.608 56.400 -0.247 0.000 0.856 39 E CB 0.056 29.706 29.700 -0.083 0.000 0.795 39 E HN 0.401 nan 8.360 nan 0.000 0.504 40 V N 2.029 121.888 119.914 -0.092 0.000 2.426 40 V HA -0.146 3.974 4.120 0.000 0.000 0.242 40 V C 1.728 177.835 176.094 0.022 0.000 1.036 40 V CA 1.637 63.932 62.300 -0.009 0.000 1.044 40 V CB -0.248 31.577 31.823 0.003 0.000 0.688 40 V HN 0.370 nan 8.190 nan 0.000 0.462 41 N N 0.756 119.461 118.700 0.007 0.000 2.336 41 N HA 0.134 4.874 4.740 0.000 0.000 0.189 41 N C 1.381 176.955 175.510 0.107 0.000 1.113 41 N CA 0.826 53.912 53.050 0.060 0.000 0.858 41 N CB 0.204 38.731 38.487 0.067 0.000 0.970 41 N HN 0.432 nan 8.380 nan 0.000 0.471 42 G N -1.243 107.567 108.800 0.017 0.000 2.203 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.263 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.263 42 G C 0.399 175.468 174.900 0.281 0.000 1.012 42 G CA 0.563 45.711 45.100 0.080 0.000 0.749 42 G HN 0.826 nan 8.290 nan 0.000 0.512 43 G N -1.821 107.131 108.800 0.253 0.000 3.039 43 G HA2 0.576 4.537 3.960 0.000 0.000 0.159 43 G HA3 0.576 4.537 3.960 0.000 0.000 0.159 43 G C -0.063 175.000 174.900 0.272 0.000 1.284 43 G CA 0.221 45.563 45.100 0.405 0.000 0.996 43 G HN 1.365 nan 8.290 nan 0.000 0.592 44 C N -0.792 118.699 119.300 0.317 0.000 2.698 44 C HA 0.863 5.323 4.460 0.000 0.000 0.309 44 C C -0.297 174.862 174.990 0.282 0.000 1.186 44 C CA 0.149 59.316 59.018 0.248 0.000 1.474 44 C CB 0.479 28.343 27.740 0.206 0.000 2.020 44 C HN 1.159 nan 8.230 nan 0.000 0.474 45 A N 4.371 127.333 122.820 0.236 0.000 2.393 45 A HA 0.816 5.137 4.320 0.000 0.000 0.306 45 A C -1.411 176.328 177.584 0.260 0.000 1.050 45 A CA -0.375 51.816 52.037 0.257 0.000 0.724 45 A CB 1.481 20.701 19.000 0.367 0.000 1.248 45 A HN 1.150 nan 8.150 nan 0.000 0.424 46 V N 3.363 123.430 119.914 0.256 0.000 2.444 46 V HA 0.425 4.545 4.120 0.000 0.000 0.294 46 V C -0.403 175.873 176.094 0.303 0.000 1.022 46 V CA -0.214 62.241 62.300 0.258 0.000 0.850 46 V CB 1.351 33.336 31.823 0.269 0.000 0.992 46 V HN 0.748 nan 8.190 nan 0.000 0.426 47 I N 3.363 124.116 120.570 0.306 0.000 2.312 47 I HA 0.367 4.537 4.170 0.000 0.000 0.290 47 I C 0.257 176.489 176.117 0.190 0.000 1.008 47 I CA 0.112 61.590 61.300 0.298 0.000 1.226 47 I CB 1.619 39.807 38.000 0.313 0.000 1.371 47 I HN 0.537 nan 8.210 nan 0.000 0.468 48 S N 4.715 120.505 115.700 0.151 0.000 2.442 48 S HA 0.208 4.678 4.470 0.000 0.000 0.297 48 S C -0.455 174.178 174.600 0.054 0.000 1.131 48 S CA -0.528 57.711 58.200 0.064 0.000 1.092 48 S CB 1.014 64.256 63.200 0.070 0.000 0.998 48 S HN 0.496 nan 8.310 nan 0.000 0.478 49 D N 2.974 123.394 120.400 0.035 0.000 2.427 49 D HA 0.261 4.901 4.640 0.000 0.000 0.226 49 D C 0.375 176.723 176.300 0.081 0.000 1.076 49 D CA -0.559 53.528 54.000 0.145 0.000 0.849 49 D CB 0.995 41.935 40.800 0.233 0.000 1.052 49 D HN 0.204 nan 8.370 nan 0.000 0.515 50 L N 3.118 124.384 121.223 0.072 0.000 2.478 50 L HA -0.052 4.288 4.340 0.000 0.000 0.223 50 L C 2.466 179.329 176.870 -0.012 0.000 1.140 50 L CA 0.772 55.584 54.840 -0.047 0.000 0.842 50 L CB -0.699 41.293 42.059 -0.112 0.000 0.953 50 L HN 0.470 nan 8.230 nan 0.000 0.452 51 S N 0.871 116.592 115.700 0.035 0.000 2.355 51 S HA -0.132 4.338 4.470 0.000 0.000 0.222 51 S C 1.596 176.186 174.600 -0.017 0.000 1.031 51 S CA 1.294 59.457 58.200 -0.061 0.000 0.993 51 S CB -0.470 62.632 63.200 -0.163 0.000 0.859 51 S HN 0.599 nan 8.310 nan 0.000 0.453 52 N N 0.219 118.948 118.700 0.048 0.000 2.187 52 N HA 0.211 4.951 4.740 0.000 0.000 0.212 52 N C 0.811 176.330 175.510 0.014 0.000 1.152 52 N CA 0.718 53.791 53.050 0.037 0.000 0.872 52 N CB -0.245 38.294 38.487 0.087 0.000 1.025 52 N HN 0.710 nan 8.380 nan 0.000 0.514 53 R N -0.220 120.279 120.500 -0.001 0.000 3.875 53 R HA -0.245 4.095 4.340 0.000 0.000 0.321 53 R C -0.223 176.052 176.300 -0.042 0.000 1.196 53 R CA 1.872 57.960 56.100 -0.020 0.000 0.868 53 R CB -3.253 27.043 30.300 -0.006 0.000 1.333 53 R HN 0.643 nan 8.270 nan 0.000 0.522 54 K N 0.026 120.379 120.400 -0.079 0.000 2.118 54 K HA 0.704 5.024 4.320 0.000 0.000 0.254 54 K C -0.357 175.992 176.600 -0.418 0.000 0.961 54 K CA -0.421 55.737 56.287 -0.215 0.000 0.876 54 K CB 2.011 34.382 32.500 -0.216 0.000 1.077 54 K HN 0.210 nan 8.250 nan 0.000 0.440 55 S N 1.163 116.581 115.700 -0.470 0.000 2.503 55 S HA 0.485 4.956 4.470 0.000 0.000 0.301 55 S C -1.489 172.763 174.600 -0.580 0.000 1.087 55 S CA -0.695 57.258 58.200 -0.411 0.000 1.042 55 S CB 0.453 63.597 63.200 -0.092 0.000 1.043 55 S HN 0.327 nan 8.310 nan 0.000 0.489 56 Y N 1.094 121.449 120.300 0.092 0.000 2.326 56 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 56 Y C -0.225 175.730 175.900 0.092 0.000 0.962 56 Y CA -0.974 57.173 58.100 0.078 0.000 1.167 56 Y CB 0.921 39.425 38.460 0.072 0.000 1.148 56 Y HN 0.253 nan 8.280 nan 0.000 0.463 57 V N 3.287 123.315 119.914 0.190 0.000 2.459 57 V HA 0.584 4.704 4.120 0.000 0.000 0.295 57 V C -0.294 175.866 176.094 0.110 0.000 1.029 57 V CA -0.655 61.723 62.300 0.130 0.000 0.874 57 V CB 1.918 33.775 31.823 0.057 0.000 0.985 57 V HN 0.823 nan 8.190 nan 0.000 0.438 58 T N 4.027 118.647 114.554 0.111 0.000 2.809 58 T HA 0.614 4.964 4.350 0.000 0.000 0.284 58 T C -0.579 174.159 174.700 0.062 0.000 0.992 58 T CA -0.470 61.674 62.100 0.073 0.000 0.957 58 T CB 1.595 70.510 68.868 0.078 0.000 0.942 58 T HN 0.337 nan 8.240 nan 0.000 0.439 59 V N 3.911 123.834 119.914 0.016 0.000 2.407 59 V HA 0.309 4.429 4.120 0.000 0.000 0.291 59 V C 0.126 176.207 176.094 -0.022 0.000 1.018 59 V CA -0.992 61.305 62.300 -0.005 0.000 0.842 59 V CB 1.188 32.975 31.823 -0.060 0.000 0.996 59 V HN 0.868 nan 8.190 nan 0.000 0.426 60 H N 6.987 126.014 119.070 -0.072 0.000 2.732 60 H HA 0.171 4.727 4.556 0.000 0.000 0.351 60 H C -1.715 173.537 175.328 -0.127 0.000 1.090 60 H CA -1.319 54.652 56.048 -0.129 0.000 1.431 60 H CB 2.238 31.925 29.762 -0.125 0.000 1.447 60 H HN 0.352 nan 8.280 nan 0.000 0.582 61 P HA -0.171 nan 4.420 nan 0.000 0.218 61 P C 0.851 178.239 177.300 0.147 0.000 1.146 61 P CA 1.166 64.128 63.100 -0.230 0.000 0.813 61 P CB 0.017 31.490 31.700 -0.378 0.000 0.778 62 W N -0.733 120.741 121.300 0.290 0.000 3.180 62 W HA 0.337 4.997 4.660 0.000 0.000 0.254 62 W C 1.065 177.659 176.519 0.126 0.000 1.318 62 W CA -0.454 57.028 57.345 0.227 0.000 1.608 62 W CB -1.403 28.216 29.460 0.264 0.000 1.124 62 W HN -0.079 nan 8.180 nan 0.000 0.694 63 A N 1.329 124.269 122.820 0.201 0.000 3.033 63 A HA 0.088 4.408 4.320 0.000 0.000 0.250 63 A C 1.456 178.784 177.584 -0.427 0.000 1.633 63 A CA -0.017 51.894 52.037 -0.211 0.000 1.290 63 A CB -0.915 17.891 19.000 -0.324 0.000 1.048 63 A HN 0.073 nan 8.150 nan 0.000 0.648 64 N N 0.461 119.092 118.700 -0.114 0.000 2.381 64 N HA -0.155 4.585 4.740 0.000 0.000 0.182 64 N C 1.338 176.793 175.510 -0.092 0.000 1.025 64 N CA 1.478 54.481 53.050 -0.078 0.000 0.888 64 N CB -0.455 38.056 38.487 0.039 0.000 0.965 64 N HN 0.838 nan 8.380 nan 0.000 0.438 65 F N 0.142 120.119 119.950 0.045 0.000 2.307 65 F HA -0.021 4.506 4.527 0.000 0.000 0.301 65 F C 1.814 177.612 175.800 -0.003 0.000 1.076 65 F CA 0.663 58.678 58.000 0.026 0.000 1.383 65 F CB -0.893 38.137 39.000 0.050 0.000 1.055 65 F HN -0.086 nan 8.300 nan 0.000 0.526 66 L N 0.703 121.644 121.223 -0.470 0.000 2.313 66 L HA 0.191 4.531 4.340 0.000 0.000 0.214 66 L C 1.948 178.718 176.870 -0.168 0.000 1.119 66 L CA 0.846 55.503 54.840 -0.304 0.000 0.809 66 L CB -0.964 40.817 42.059 -0.463 0.000 0.933 66 L HN 0.524 nan 8.230 nan 0.000 0.449 67 G N 0.912 109.623 108.800 -0.148 0.000 2.249 67 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 67 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 67 G C 0.223 175.058 174.900 -0.109 0.000 1.036 67 G CA -0.046 44.991 45.100 -0.106 0.000 0.824 67 G HN 0.238 nan 8.290 nan 0.000 0.504 68 L N 0.917 122.063 121.223 -0.129 0.000 2.439 68 L HA 0.405 4.746 4.340 0.000 0.000 0.269 68 L C 1.679 178.499 176.870 -0.083 0.000 1.179 68 L CA 0.114 54.888 54.840 -0.110 0.000 0.828 68 L CB 0.527 42.513 42.059 -0.122 0.000 1.106 68 L HN 0.447 nan 8.230 nan 0.000 0.467 69 T N -0.990 113.523 114.554 -0.069 0.000 2.828 69 T HA 0.195 4.545 4.350 0.000 0.000 0.290 69 T C -1.815 172.854 174.700 -0.051 0.000 1.019 69 T CA -1.587 60.480 62.100 -0.054 0.000 1.031 69 T CB 1.165 70.005 68.868 -0.046 0.000 1.001 69 T HN 0.361 nan 8.240 nan 0.000 0.531 70 P HA -0.112 nan 4.420 nan 0.000 0.216 70 P C 1.458 178.735 177.300 -0.038 0.000 1.150 70 P CA 1.129 64.206 63.100 -0.039 0.000 0.843 70 P CB 0.079 31.761 31.700 -0.030 0.000 0.787 71 E N 0.087 120.266 120.200 -0.035 0.000 2.072 71 E HA -0.220 4.131 4.350 0.000 0.000 0.191 71 E C 1.801 178.379 176.600 -0.036 0.000 0.985 71 E CA 1.101 57.482 56.400 -0.032 0.000 0.801 71 E CB -0.217 29.467 29.700 -0.027 0.000 0.750 71 E HN 0.275 nan 8.360 nan 0.000 0.452 72 E N 0.186 120.360 120.200 -0.044 0.000 2.077 72 E HA -0.196 4.154 4.350 0.000 0.000 0.193 72 E C 2.038 178.606 176.600 -0.055 0.000 0.989 72 E CA 1.022 57.392 56.400 -0.050 0.000 0.800 72 E CB -0.142 29.520 29.700 -0.063 0.000 0.746 72 E HN 0.357 nan 8.360 nan 0.000 0.452 73 A N 1.401 124.184 122.820 -0.061 0.000 1.898 73 A HA -0.077 4.243 4.320 0.000 0.000 0.216 73 A C 2.386 179.938 177.584 -0.054 0.000 1.181 73 A CA 1.563 53.561 52.037 -0.066 0.000 0.620 73 A CB -0.613 18.343 19.000 -0.074 0.000 0.819 73 A HN 0.290 nan 8.150 nan 0.000 0.442 74 A N -0.154 122.638 122.820 -0.046 0.000 1.902 74 A HA -0.069 4.252 4.320 0.000 0.000 0.217 74 A C 2.147 179.713 177.584 -0.030 0.000 1.181 74 A CA 1.529 53.543 52.037 -0.039 0.000 0.623 74 A CB -0.633 18.347 19.000 -0.033 0.000 0.818 74 A HN 0.474 nan 8.150 nan 0.000 0.443 75 L N 0.490 121.697 121.223 -0.027 0.000 2.083 75 L HA -0.192 4.149 4.340 0.000 0.000 0.209 75 L C 2.998 179.861 176.870 -0.011 0.000 1.083 75 L CA 1.546 56.376 54.840 -0.017 0.000 0.752 75 L CB -0.457 41.592 42.059 -0.017 0.000 0.899 75 L HN 0.632 nan 8.230 nan 0.000 0.433 76 S N -0.983 114.705 115.700 -0.019 0.000 2.402 76 S HA -0.117 4.354 4.470 0.000 0.000 0.229 76 S C 1.892 176.491 174.600 -0.002 0.000 1.021 76 S CA 1.007 59.203 58.200 -0.007 0.000 0.974 76 S CB -0.628 62.560 63.200 -0.020 0.000 0.800 76 S HN 0.172 nan 8.310 nan 0.000 0.484 77 V N 2.885 122.788 119.914 -0.020 0.000 2.358 77 V HA -0.032 4.088 4.120 0.000 0.000 0.246 77 V C 2.133 178.221 176.094 -0.011 0.000 1.047 77 V CA 1.819 64.105 62.300 -0.025 0.000 1.035 77 V CB -0.838 30.960 31.823 -0.042 0.000 0.658 77 V HN 0.822 nan 8.190 nan 0.000 0.452 78 I N -2.669 117.897 120.570 -0.006 0.000 3.864 78 I HA 0.263 4.434 4.170 0.000 0.000 0.326 78 I C -0.002 176.127 176.117 0.021 0.000 1.444 78 I CA -0.090 61.212 61.300 0.003 0.000 1.195 78 I CB -0.615 37.384 38.000 -0.001 0.000 1.124 78 I HN 0.145 nan 8.210 nan 0.000 0.407 79 D N 1.942 122.362 120.400 0.033 0.000 2.702 79 D HA -0.165 4.476 4.640 0.000 0.000 0.233 79 D C -0.025 176.310 176.300 0.059 0.000 1.164 79 D CA 1.028 55.068 54.000 0.066 0.000 0.638 79 D CB -0.737 40.125 40.800 0.103 0.000 1.041 79 D HN 0.630 nan 8.370 nan 0.000 0.422 83 E N 1.576 121.755 120.200 -0.034 0.000 2.267 83 E HA -0.207 4.143 4.350 0.000 0.000 0.197 83 E C 0.826 177.290 176.600 -0.227 0.000 0.998 83 E CA 1.504 57.847 56.400 -0.095 0.000 0.830 83 E CB -0.445 29.260 29.700 0.008 0.000 0.751 83 E HN 0.539 nan 8.360 nan 0.000 0.491 84 D N -0.059 120.309 120.400 -0.053 0.000 2.309 84 D HA -0.044 4.596 4.640 0.000 0.000 0.212 84 D C 1.702 177.937 176.300 -0.108 0.000 0.968 84 D CA 1.094 55.099 54.000 0.008 0.000 0.882 84 D CB -0.871 39.992 40.800 0.104 0.000 0.918 84 D HN 0.500 nan 8.370 nan 0.000 0.503 85 C N 0.580 119.792 119.300 -0.146 0.000 2.411 85 C HA -0.127 4.333 4.460 0.000 0.000 0.279 85 C C 2.541 177.398 174.990 -0.221 0.000 1.288 85 C CA 0.011 58.942 59.018 -0.145 0.000 1.764 85 C CB -0.686 26.979 27.740 -0.126 0.000 1.974 85 C HN 0.346 nan 8.230 nan 0.000 0.498 86 I N 0.229 120.558 120.570 -0.401 0.000 2.193 86 I HA -0.122 4.048 4.170 0.000 0.000 0.240 86 I C 2.294 178.187 176.117 -0.375 0.000 1.084 86 I CA 1.896 62.898 61.300 -0.495 0.000 1.365 86 I CB -1.775 35.793 38.000 -0.720 0.000 1.064 86 I HN 0.297 nan 8.210 nan 0.000 0.410 87 Y N 1.299 121.582 120.300 -0.029 0.000 2.352 87 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 87 Y C 2.595 178.501 175.900 0.009 0.000 1.136 87 Y CA 0.506 58.612 58.100 0.010 0.000 1.227 87 Y CB -1.101 37.388 38.460 0.049 0.000 0.991 87 Y HN 0.141 nan 8.280 nan 0.000 0.545 88 R N 0.214 120.762 120.500 0.079 0.000 2.293 88 R HA -0.060 4.280 4.340 0.000 0.000 0.219 88 R C 1.446 177.766 176.300 0.033 0.000 1.091 88 R CA 0.543 56.673 56.100 0.050 0.000 1.004 88 R CB -0.033 30.274 30.300 0.011 0.000 0.865 88 R HN 0.230 nan 8.270 nan 0.000 0.469 89 R N 0.292 120.800 120.500 0.014 0.000 2.300 89 R HA 0.199 4.540 4.340 0.000 0.000 0.199 89 R C 0.706 177.081 176.300 0.125 0.000 0.920 89 R CA 0.186 56.300 56.100 0.023 0.000 1.046 89 R CB 0.024 30.299 30.300 -0.042 0.000 0.984 89 R HN 0.167 nan 8.270 nan 0.000 0.493 90 I N 1.531 122.187 120.570 0.142 0.000 2.519 90 I HA 0.032 4.203 4.170 0.000 0.000 0.287 90 I C 1.046 177.287 176.117 0.208 0.000 1.047 90 I CA -0.634 60.779 61.300 0.189 0.000 1.381 90 I CB 0.571 38.677 38.000 0.177 0.000 1.417 90 I HN 0.012 nan 8.210 nan 0.000 0.540 91 H N 8.132 127.231 119.070 0.049 0.000 3.070 91 H HA 0.024 4.580 4.556 0.000 0.000 0.313 91 H C -1.864 173.439 175.328 -0.042 0.000 0.997 91 H CA -1.344 54.610 56.048 -0.157 0.000 1.438 91 H CB 1.261 30.678 29.762 -0.573 0.000 1.455 91 H HN 0.336 nan 8.280 nan 0.000 0.575 92 P HA -0.163 nan 4.420 nan 0.000 0.216 92 P C 1.078 178.497 177.300 0.198 0.000 1.153 92 P CA 1.622 64.797 63.100 0.125 0.000 0.858 92 P CB 0.303 32.030 31.700 0.045 0.000 0.789 93 E N -0.639 119.774 120.200 0.356 0.000 2.077 93 E HA -0.184 4.166 4.350 0.000 0.000 0.193 93 E C 1.557 178.235 176.600 0.131 0.000 0.989 93 E CA 1.182 57.712 56.400 0.217 0.000 0.800 93 E CB -0.521 29.239 29.700 0.101 0.000 0.746 93 E HN 0.295 nan 8.360 nan 0.000 0.452 94 D N 0.577 121.020 120.400 0.073 0.000 2.178 94 D HA -0.117 4.524 4.640 0.000 0.000 0.202 94 D C 1.872 178.203 176.300 0.053 0.000 0.974 94 D CA 0.420 54.444 54.000 0.039 0.000 0.841 94 D CB -0.164 40.641 40.800 0.008 0.000 0.953 94 D HN 0.046 nan 8.370 nan 0.000 0.478 95 L N 0.554 121.818 121.223 0.069 0.000 2.046 95 L HA -0.143 4.197 4.340 0.000 0.000 0.208 95 L C 2.133 178.990 176.870 -0.021 0.000 1.077 95 L CA 1.288 56.155 54.840 0.045 0.000 0.747 95 L CB -0.455 41.640 42.059 0.060 0.000 0.896 95 L HN -0.118 nan 8.230 nan 0.000 0.432 96 V N -0.180 119.694 119.914 -0.068 0.000 2.287 96 V HA -0.323 3.797 4.120 0.000 0.000 0.248 96 V C 2.532 178.524 176.094 -0.171 0.000 1.053 96 V CA 2.240 64.427 62.300 -0.189 0.000 1.027 96 V CB -0.669 30.891 31.823 -0.438 0.000 0.646 96 V HN 0.519 nan 8.190 nan 0.000 0.447 97 E N -0.273 119.863 120.200 -0.107 0.000 2.106 97 E HA -0.237 4.114 4.350 0.000 0.000 0.192 97 E C 2.284 178.865 176.600 -0.032 0.000 0.984 97 E CA 1.099 57.475 56.400 -0.040 0.000 0.806 97 E CB -0.139 29.586 29.700 0.042 0.000 0.750 97 E HN 0.546 nan 8.360 nan 0.000 0.458 98 K N 0.967 121.355 120.400 -0.020 0.000 2.009 98 K HA -0.198 4.122 4.320 0.000 0.000 0.210 98 K C 2.148 178.717 176.600 -0.052 0.000 1.049 98 K CA 1.213 57.486 56.287 -0.024 0.000 0.929 98 K CB 0.134 32.645 32.500 0.018 0.000 0.714 98 K HN -0.087 nan 8.250 nan 0.000 0.440 99 R N 0.855 121.322 120.500 -0.055 0.000 2.096 99 R HA -0.018 4.323 4.340 0.000 0.000 0.235 99 R C 1.457 177.736 176.300 -0.034 0.000 1.127 99 R CA 0.692 56.756 56.100 -0.060 0.000 0.968 99 R CB -1.046 29.204 30.300 -0.083 0.000 0.861 99 R HN 0.247 nan 8.270 nan 0.000 0.440 103 Y N 3.151 123.328 120.300 -0.206 0.000 2.145 103 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 103 Y C 1.925 177.761 175.900 -0.106 0.000 1.145 103 Y CA 2.184 60.216 58.100 -0.113 0.000 1.148 103 Y CB 0.045 38.449 38.460 -0.094 0.000 0.981 103 Y HN -0.125 nan 8.280 nan 0.000 0.507 104 K N -1.025 119.270 120.400 -0.175 0.000 2.057 104 K HA -0.212 4.108 4.320 0.000 0.000 0.207 104 K C 2.088 178.587 176.600 -0.169 0.000 1.049 104 K CA 1.770 57.926 56.287 -0.219 0.000 0.931 104 K CB -0.638 31.803 32.500 -0.098 0.000 0.714 104 K HN 0.334 nan 8.250 nan 0.000 0.440 105 F N 0.947 120.726 119.950 -0.285 0.000 2.102 105 F HA -0.193 4.334 4.527 0.000 0.000 0.298 105 F C 1.747 177.465 175.800 -0.136 0.000 1.105 105 F CA 1.384 59.230 58.000 -0.257 0.000 1.239 105 F CB -0.145 38.650 39.000 -0.341 0.000 0.991 105 F HN -0.129 nan 8.300 nan 0.000 0.474 106 F N 0.877 120.782 119.950 -0.074 0.000 2.146 106 F HA -0.156 4.371 4.527 0.000 0.000 0.298 106 F C 2.566 178.164 175.800 -0.336 0.000 1.096 106 F CA 1.298 59.169 58.000 -0.216 0.000 1.275 106 F CB -1.536 37.251 39.000 -0.354 0.000 1.008 106 F HN 0.070 nan 8.300 nan 0.000 0.480 107 Q N 0.118 119.790 119.800 -0.213 0.000 2.096 107 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 107 Q C 2.305 178.194 176.000 -0.186 0.000 0.982 107 Q CA 1.700 57.344 55.803 -0.264 0.000 0.850 107 Q CB -0.245 28.240 28.738 -0.423 0.000 0.901 107 Q HN 0.398 nan 8.270 nan 0.000 0.422 108 K N 0.120 120.377 120.400 -0.238 0.000 2.001 108 K HA -0.134 4.187 4.320 0.000 0.000 0.208 108 K C 2.211 178.631 176.600 -0.299 0.000 1.048 108 K CA 1.782 57.903 56.287 -0.277 0.000 0.932 108 K CB -0.016 32.271 32.500 -0.354 0.000 0.715 108 K HN 0.301 nan 8.250 nan 0.000 0.437 109 T N -1.421 112.920 114.554 -0.355 0.000 2.896 109 T HA -0.057 4.293 4.350 0.000 0.000 0.263 109 T C 1.784 176.463 174.700 -0.035 0.000 1.050 109 T CA 0.634 62.560 62.100 -0.291 0.000 1.140 109 T CB -0.421 68.179 68.868 -0.448 0.000 0.877 109 T HN 0.049 nan 8.240 nan 0.000 0.457 110 F N 3.366 123.188 119.950 -0.212 0.000 2.216 110 F HA 0.120 4.647 4.527 0.000 0.000 0.300 110 F C 1.991 177.768 175.800 -0.038 0.000 1.085 110 F CA 0.218 58.058 58.000 -0.267 0.000 1.326 110 F CB -0.666 38.069 39.000 -0.443 0.000 1.027 110 F HN 0.314 nan 8.300 nan 0.000 0.497 114 P HA 0.046 nan 4.420 nan 0.000 0.216 114 P C 1.661 178.990 177.300 0.049 0.000 1.150 114 P CA 1.995 65.115 63.100 0.032 0.000 0.837 114 P CB -0.424 31.289 31.700 0.022 0.000 0.786 115 G N -0.126 108.703 108.800 0.047 0.000 2.394 115 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 115 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 115 G C 1.609 176.555 174.900 0.077 0.000 1.176 115 G CA 0.395 45.527 45.100 0.053 0.000 0.786 115 G HN 0.174 nan 8.290 nan 0.000 0.533 116 E N 0.776 121.032 120.200 0.092 0.000 2.106 116 E HA -0.123 4.227 4.350 0.000 0.000 0.192 116 E C 2.716 179.460 176.600 0.241 0.000 0.984 116 E CA 0.937 57.428 56.400 0.152 0.000 0.806 116 E CB -0.191 29.605 29.700 0.160 0.000 0.750 116 E HN 0.657 nan 8.360 nan 0.000 0.458 117 R N 0.703 121.303 120.500 0.166 0.000 2.193 117 R HA -0.046 4.294 4.340 0.000 0.000 0.229 117 R C 2.226 178.673 176.300 0.244 0.000 1.110 117 R CA 0.922 57.123 56.100 0.169 0.000 0.988 117 R CB -0.626 29.692 30.300 0.031 0.000 0.871 117 R HN 0.124 nan 8.270 nan 0.000 0.458 118 L N 0.761 122.094 121.223 0.183 0.000 2.465 118 L HA 0.003 4.344 4.340 0.000 0.000 0.224 118 L C 1.653 178.623 176.870 0.166 0.000 1.145 118 L CA 1.109 56.049 54.840 0.167 0.000 0.834 118 L CB -0.127 41.994 42.059 0.104 0.000 0.944 118 L HN 0.204 nan 8.230 nan 0.000 0.451 119 K N -0.958 119.534 120.400 0.154 0.000 2.444 119 K HA 0.054 4.374 4.320 0.000 0.000 0.193 119 K C -0.534 176.007 176.600 -0.098 0.000 1.024 119 K CA 0.163 56.453 56.287 0.004 0.000 1.077 119 K CB 0.209 32.652 32.500 -0.095 0.000 0.833 119 K HN 0.091 nan 8.250 nan 0.000 0.517 120 Y N 0.994 121.394 120.300 0.166 0.000 2.420 120 Y HA 0.351 4.902 4.550 0.000 0.000 0.334 120 Y C 0.009 176.124 175.900 0.357 0.000 1.094 120 Y CA -1.015 57.240 58.100 0.259 0.000 1.126 120 Y CB 1.337 39.962 38.460 0.276 0.000 1.217 120 Y HN -0.212 nan 8.280 nan 0.000 0.462 121 R N 1.143 121.883 120.500 0.401 0.000 2.575 121 R HA 0.628 4.968 4.340 0.000 0.000 0.293 121 R C -0.583 175.663 176.300 -0.090 0.000 0.983 121 R CA -1.022 55.149 56.100 0.119 0.000 0.887 121 R CB 1.854 32.187 30.300 0.054 0.000 1.184 121 R HN 0.864 nan 8.270 nan 0.000 0.445 122 G N 2.627 111.036 108.800 -0.652 0.000 2.335 122 G HA2 0.539 4.499 3.960 0.000 0.000 0.316 122 G HA3 0.539 4.499 3.960 0.000 0.000 0.316 122 G C -0.442 174.240 174.900 -0.363 0.000 1.129 122 G CA -0.567 44.168 45.100 -0.610 0.000 0.899 122 G HN 0.393 nan 8.290 nan 0.000 0.448 123 R N 0.353 120.734 120.500 -0.198 0.000 2.808 123 R HA 0.739 5.079 4.340 0.000 0.000 0.272 123 R C -0.708 175.546 176.300 -0.077 0.000 0.995 123 R CA -0.636 55.387 56.100 -0.129 0.000 0.917 123 R CB 2.239 32.500 30.300 -0.064 0.000 1.217 123 R HN 0.876 nan 8.270 nan 0.000 0.471 124 C N -0.830 118.445 119.300 -0.042 0.000 3.295 124 C HA 0.641 5.101 4.460 0.000 0.000 0.341 124 C C -1.278 173.740 174.990 0.048 0.000 1.418 124 C CA -1.122 57.906 59.018 0.016 0.000 1.240 124 C CB 1.876 29.616 27.740 -0.001 0.000 1.562 124 C HN 0.967 nan 8.230 nan 0.000 0.457 125 R N 1.032 121.589 120.500 0.094 0.000 2.422 125 R HA 0.764 5.104 4.340 0.000 0.000 0.307 125 R C -1.389 175.008 176.300 0.162 0.000 1.004 125 R CA -0.424 55.748 56.100 0.121 0.000 0.882 125 R CB 0.627 30.994 30.300 0.112 0.000 1.164 125 R HN 0.817 nan 8.270 nan 0.000 0.489 126 L N 3.321 124.631 121.223 0.145 0.000 2.334 126 L HA 0.620 4.960 4.340 0.000 0.000 0.270 126 L C 0.593 177.492 176.870 0.048 0.000 1.018 126 L CA -1.138 53.770 54.840 0.113 0.000 0.811 126 L CB 1.809 43.956 42.059 0.146 0.000 1.271 126 L HN 0.495 nan 8.230 nan 0.000 0.443 131 E N -0.269 119.896 120.200 -0.058 0.000 2.333 131 E HA -0.071 4.279 4.350 0.000 0.000 0.198 131 E C 0.862 177.428 176.600 -0.057 0.000 1.007 131 E CA 1.371 57.737 56.400 -0.058 0.000 0.845 131 E CB -0.606 29.068 29.700 -0.043 0.000 0.766 131 E HN 0.514 nan 8.360 nan 0.000 0.507 132 K N -1.213 119.153 120.400 -0.057 0.000 2.437 132 K HA 0.319 4.640 4.320 0.000 0.000 0.205 132 K C 1.054 177.604 176.600 -0.084 0.000 1.026 132 K CA 0.256 56.510 56.287 -0.055 0.000 1.153 132 K CB 0.437 32.916 32.500 -0.035 0.000 0.863 132 K HN 0.409 nan 8.250 nan 0.000 0.502 133 G N 1.169 109.893 108.800 -0.127 0.000 2.166 133 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 133 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 133 G C 0.127 174.871 174.900 -0.261 0.000 0.986 133 G CA 0.168 45.149 45.100 -0.199 0.000 0.683 133 G HN 0.170 nan 8.290 nan 0.000 0.527 134 V N 0.858 120.661 119.914 -0.186 0.000 2.407 134 V HA 0.488 4.608 4.120 0.000 0.000 0.278 134 V C 0.300 176.310 176.094 -0.141 0.000 1.037 134 V CA -1.036 61.189 62.300 -0.125 0.000 0.900 134 V CB 0.898 32.702 31.823 -0.032 0.000 0.983 134 V HN 0.212 nan 8.190 nan 0.000 0.459 135 Y N 3.937 124.227 120.300 -0.016 0.000 2.335 135 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 135 Y C 0.676 176.501 175.900 -0.124 0.000 1.094 135 Y CA 0.021 58.083 58.100 -0.062 0.000 1.253 135 Y CB 0.718 39.140 38.460 -0.064 0.000 1.203 135 Y HN 0.602 nan 8.280 nan 0.000 0.508 136 Q N 1.610 121.433 119.800 0.038 0.000 2.458 136 Q HA 0.411 4.752 4.340 0.000 0.000 0.282 136 Q C -1.617 174.271 176.000 -0.186 0.000 1.106 136 Q CA -1.233 54.545 55.803 -0.042 0.000 0.814 136 Q CB 2.221 30.998 28.738 0.064 0.000 1.425 136 Q HN 0.549 nan 8.270 nan 0.000 0.437 137 Y N 0.997 121.319 120.300 0.037 0.000 2.336 137 Y HA 0.284 4.834 4.550 0.000 0.000 0.335 137 Y C -0.114 175.752 175.900 -0.056 0.000 1.046 137 Y CA -0.469 57.633 58.100 0.004 0.000 1.198 137 Y CB 0.681 39.135 38.460 -0.009 0.000 1.182 137 Y HN 0.286 nan 8.280 nan 0.000 0.502 138 I N 3.869 124.476 120.570 0.062 0.000 2.436 138 I HA 0.187 4.357 4.170 0.000 0.000 0.289 138 I C -0.546 175.591 176.117 0.034 0.000 1.010 138 I CA -1.390 59.888 61.300 -0.037 0.000 1.098 138 I CB 1.429 39.436 38.000 0.012 0.000 1.266 138 I HN 0.544 nan 8.210 nan 0.000 0.434 139 D N 5.489 125.879 120.400 -0.016 0.000 2.383 139 D HA 0.108 4.748 4.640 0.000 0.000 0.252 139 D C 0.194 176.476 176.300 -0.030 0.000 1.166 139 D CA 0.350 54.344 54.000 -0.009 0.000 0.879 139 D CB 1.121 41.905 40.800 -0.026 0.000 1.164 139 D HN 0.463 nan 8.370 nan 0.000 0.462 140 N N 2.887 121.549 118.700 -0.063 0.000 2.342 140 N HA 0.396 5.136 4.740 0.000 0.000 0.293 140 N C -1.578 173.786 175.510 -0.243 0.000 1.026 140 N CA -0.619 52.303 53.050 -0.213 0.000 0.857 140 N CB 1.611 40.015 38.487 -0.139 0.000 1.256 140 N HN 0.163 nan 8.380 nan 0.000 0.484 141 L N 4.054 125.067 121.223 -0.350 0.000 2.365 141 L HA 0.630 4.970 4.340 0.000 0.000 0.273 141 L C -1.478 175.163 176.870 -0.382 0.000 1.000 141 L CA -0.662 53.988 54.840 -0.316 0.000 0.819 141 L CB 1.698 43.594 42.059 -0.273 0.000 1.284 141 L HN 0.299 nan 8.230 nan 0.000 0.418 142 V N 5.473 125.166 119.914 -0.368 0.000 2.588 142 V HA 0.703 4.824 4.120 0.000 0.000 0.304 142 V C -1.140 174.765 176.094 -0.316 0.000 1.042 142 V CA -0.070 62.044 62.300 -0.311 0.000 0.877 142 V CB 1.755 33.379 31.823 -0.331 0.000 0.996 142 V HN 1.014 nan 8.190 nan 0.000 0.425 143 Q N 5.099 124.940 119.800 0.067 0.000 2.386 143 Q HA 0.457 4.797 4.340 0.000 0.000 0.274 143 Q C -1.424 174.846 176.000 0.451 0.000 1.011 143 Q CA -0.802 55.183 55.803 0.302 0.000 0.867 143 Q CB 2.039 30.936 28.738 0.264 0.000 1.409 143 Q HN 0.689 nan 8.270 nan 0.000 0.395 147 N N 0.800 119.594 118.700 0.157 0.000 2.443 147 N HA 0.577 5.317 4.740 0.000 0.000 0.293 147 N C -0.662 175.049 175.510 0.335 0.000 1.159 147 N CA 0.026 53.192 53.050 0.194 0.000 0.904 147 N CB 1.620 40.166 38.487 0.098 0.000 1.214 147 N HN 0.810 nan 8.380 nan 0.000 0.513 148 T N -2.481 112.201 114.554 0.213 0.000 2.847 148 T HA 0.305 4.656 4.350 0.000 0.000 0.279 148 T C -1.726 173.001 174.700 0.046 0.000 0.984 148 T CA -1.363 60.790 62.100 0.089 0.000 0.988 148 T CB 1.085 69.830 68.868 -0.204 0.000 1.040 148 T HN 0.152 nan 8.240 nan 0.000 0.528 149 P HA -0.010 nan 4.420 nan 0.000 0.217 149 P C 1.329 178.613 177.300 -0.026 0.000 1.148 149 P CA 1.248 64.350 63.100 0.004 0.000 0.828 149 P CB -0.280 31.410 31.700 -0.016 0.000 0.783 150 A N -1.322 121.461 122.820 -0.063 0.000 2.208 150 A HA 0.405 4.725 4.320 0.000 0.000 0.209 150 A C 1.650 179.186 177.584 -0.080 0.000 1.161 150 A CA 0.920 52.914 52.037 -0.072 0.000 0.782 150 A CB -1.105 17.838 19.000 -0.094 0.000 0.816 150 A HN 0.259 nan 8.150 nan 0.000 0.477 151 G N -0.836 107.925 108.800 -0.065 0.000 2.131 151 G HA2 -0.199 3.762 3.960 0.000 0.000 0.223 151 G HA3 -0.199 3.762 3.960 0.000 0.000 0.223 151 G C -0.183 174.641 174.900 -0.126 0.000 0.990 151 G CA 0.031 45.091 45.100 -0.066 0.000 0.671 151 G HN 0.467 nan 8.290 nan 0.000 0.521 152 N N -0.363 118.245 118.700 -0.154 0.000 2.476 152 N HA 0.499 5.240 4.740 0.000 0.000 0.275 152 N C 0.522 176.022 175.510 -0.017 0.000 1.190 152 N CA -0.373 52.548 53.050 -0.216 0.000 0.977 152 N CB 1.571 39.930 38.487 -0.213 0.000 1.200 152 N HN 0.049 nan 8.380 nan 0.000 0.515 153 V N 1.799 121.754 119.914 0.070 0.000 2.521 153 V HA -0.030 4.091 4.120 0.000 0.000 0.286 153 V C 0.574 176.717 176.094 0.082 0.000 1.034 153 V CA 0.093 62.357 62.300 -0.060 0.000 1.045 153 V CB 0.886 32.391 31.823 -0.531 0.000 0.974 153 V HN 0.725 nan 8.190 nan 0.000 0.480 154 W N 5.561 126.819 121.300 -0.070 0.000 2.924 154 W HA 0.353 5.013 4.660 0.000 0.000 0.273 154 W C 0.128 176.622 176.519 -0.041 0.000 1.046 154 W CA 0.307 57.628 57.345 -0.041 0.000 1.788 154 W CB 0.069 29.518 29.460 -0.018 0.000 1.127 154 W HN 0.303 nan 8.180 nan 0.000 0.571 155 L N 1.865 123.182 121.223 0.157 0.000 2.362 155 L HA 0.437 4.777 4.340 0.000 0.000 0.275 155 L C -0.559 176.351 176.870 0.066 0.000 0.998 155 L CA -0.766 54.083 54.840 0.015 0.000 0.820 155 L CB 2.276 44.194 42.059 -0.234 0.000 1.270 155 L HN -0.298 nan 8.230 nan 0.000 0.415 156 I N 2.549 123.194 120.570 0.125 0.000 2.441 156 I HA 0.349 4.520 4.170 0.000 0.000 0.295 156 I C -0.935 175.362 176.117 0.299 0.000 0.994 156 I CA -0.524 60.918 61.300 0.235 0.000 1.144 156 I CB 2.220 40.377 38.000 0.262 0.000 1.314 156 I HN 0.354 nan 8.210 nan 0.000 0.445 157 F N 6.888 126.921 119.950 0.139 0.000 2.427 157 F HA 0.537 5.064 4.527 0.000 0.000 0.346 157 F C -0.569 175.296 175.800 0.108 0.000 1.120 157 F CA -1.196 56.874 58.000 0.116 0.000 1.033 157 F CB 1.096 40.159 39.000 0.105 0.000 1.126 157 F HN 0.417 nan 8.300 nan 0.000 0.462 158 C N 8.294 127.431 119.300 -0.271 0.000 2.408 158 C HA 0.830 5.291 4.460 0.000 0.000 0.321 158 C C -1.350 173.254 174.990 -0.643 0.000 1.245 158 C CA -0.667 58.114 59.018 -0.394 0.000 1.523 158 C CB 0.254 27.967 27.740 -0.044 0.000 2.178 158 C HN 0.856 nan 8.230 nan 0.000 0.488 159 L N 5.793 126.556 121.223 -0.767 0.000 2.401 159 L HA 0.728 5.068 4.340 0.000 0.000 0.266 159 L C -1.607 174.953 176.870 -0.517 0.000 0.991 159 L CA -0.279 54.238 54.840 -0.538 0.000 0.818 159 L CB 1.749 43.488 42.059 -0.534 0.000 1.321 159 L HN 0.734 nan 8.230 nan 0.000 0.413 160 Y N 2.299 122.621 120.300 0.037 0.000 2.406 160 Y HA 0.735 5.285 4.550 0.000 0.000 0.340 160 Y C -0.151 175.839 175.900 0.150 0.000 0.975 160 Y CA -0.499 57.669 58.100 0.113 0.000 1.056 160 Y CB 2.421 41.032 38.460 0.252 0.000 1.210 160 Y HN 0.633 nan 8.280 nan 0.000 0.448 161 S N 1.977 117.727 115.700 0.084 0.000 2.550 161 S HA 0.543 5.014 4.470 0.000 0.000 0.270 161 S C -1.718 172.636 174.600 -0.410 0.000 1.145 161 S CA -0.980 57.166 58.200 -0.090 0.000 0.852 161 S CB 1.529 64.752 63.200 0.038 0.000 1.119 161 S HN 0.609 nan 8.310 nan 0.000 0.465 162 L N 2.566 123.465 121.223 -0.541 0.000 2.462 162 L HA 0.461 4.801 4.340 0.000 0.000 0.272 162 L C 0.586 177.357 176.870 -0.164 0.000 1.166 162 L CA 0.758 55.339 54.840 -0.432 0.000 0.880 162 L CB 0.836 42.742 42.059 -0.254 0.000 1.142 162 L HN 0.916 nan 8.230 nan 0.000 0.473 163 S N 3.346 118.984 115.700 -0.103 0.000 2.580 163 S HA 0.436 4.906 4.470 0.000 0.000 0.274 163 S C 1.306 175.892 174.600 -0.022 0.000 1.329 163 S CA -0.087 58.091 58.200 -0.036 0.000 1.036 163 S CB 1.218 64.423 63.200 0.008 0.000 0.919 163 S HN 0.873 nan 8.310 nan 0.000 0.515 164 A N 2.917 125.722 122.820 -0.024 0.000 2.067 164 A HA 0.054 4.375 4.320 0.000 0.000 0.219 164 A C 0.845 178.408 177.584 -0.035 0.000 1.158 164 A CA 0.880 52.903 52.037 -0.024 0.000 0.661 164 A CB -0.245 18.741 19.000 -0.023 0.000 0.801 164 A HN 0.786 nan 8.150 nan 0.000 0.452 165 D N 0.128 120.499 120.400 -0.049 0.000 2.396 165 D HA 0.268 4.908 4.640 0.000 0.000 0.225 165 D C 0.083 176.316 176.300 -0.112 0.000 1.121 165 D CA -0.191 53.755 54.000 -0.091 0.000 0.853 165 D CB 0.690 41.416 40.800 -0.124 0.000 1.043 165 D HN 0.122 nan 8.370 nan 0.000 0.500 166 Q N 2.689 122.428 119.800 -0.103 0.000 2.188 166 Q HA 0.155 4.495 4.340 0.000 0.000 0.212 166 Q C -0.069 175.771 176.000 -0.266 0.000 0.846 166 Q CA -0.167 55.589 55.803 -0.079 0.000 0.989 166 Q CB 0.569 29.347 28.738 0.068 0.000 1.114 166 Q HN 0.331 nan 8.270 nan 0.000 0.488 167 R N 1.847 122.131 120.500 -0.359 0.000 2.298 167 R HA 0.277 4.617 4.340 0.000 0.000 0.310 167 R C -2.270 173.715 176.300 -0.526 0.000 1.068 167 R CA -1.572 54.335 56.100 -0.321 0.000 0.957 167 R CB 0.150 30.319 30.300 -0.219 0.000 1.003 167 R HN -0.055 nan 8.270 nan 0.000 0.454 168 P HA 0.002 nan 4.420 nan 0.000 0.271 168 P C -0.998 176.205 177.300 -0.162 0.000 1.216 168 P CA -0.096 62.868 63.100 -0.227 0.000 0.776 168 P CB 0.711 32.420 31.700 0.015 0.000 0.881 169 E N 0.502 120.632 120.200 -0.117 0.000 2.412 169 E HA 0.362 4.713 4.350 0.000 0.000 0.279 169 E C -1.183 175.406 176.600 -0.018 0.000 0.984 169 E CA -1.304 55.054 56.400 -0.069 0.000 0.788 169 E CB 0.743 30.385 29.700 -0.096 0.000 1.277 169 E HN 0.037 nan 8.360 nan 0.000 0.455 170 Q N 1.180 120.974 119.800 -0.010 0.000 2.274 170 Q HA 0.411 4.751 4.340 0.000 0.000 0.280 170 Q C 0.283 176.296 176.000 0.022 0.000 1.047 170 Q CA 2.090 57.891 55.803 -0.004 0.000 0.907 170 Q CB 0.402 29.133 28.738 -0.011 0.000 1.171 170 Q HN 0.949 nan 8.270 nan 0.000 0.381 171 G N 3.039 111.850 108.800 0.018 0.000 2.796 171 G HA2 -0.221 3.739 3.960 0.000 0.000 0.571 171 G HA3 -0.221 3.739 3.960 0.000 0.000 0.571 171 G C 0.297 175.243 174.900 0.076 0.000 1.370 171 G CA -0.274 44.854 45.100 0.046 0.000 0.856 171 G HN 1.191 nan 8.290 nan 0.000 0.538 172 I N -3.402 117.218 120.570 0.083 0.000 3.883 172 I HA 0.467 4.638 4.170 0.000 0.000 0.326 172 I C 1.039 177.246 176.117 0.150 0.000 1.283 172 I CA 0.365 61.727 61.300 0.102 0.000 1.161 172 I CB 0.058 38.099 38.000 0.068 0.000 1.012 172 I HN 1.272 nan 8.210 nan 0.000 0.421 173 Y N 2.382 122.682 120.300 0.000 0.000 3.027 173 Y HA -0.269 4.281 4.550 0.000 0.000 0.195 173 Y C 0.558 176.451 175.900 -0.011 0.000 1.381 173 Y CA -0.172 57.923 58.100 -0.009 0.000 1.015 173 Y CB -1.315 37.133 38.460 -0.019 0.000 1.329 173 Y HN 0.536 nan 8.280 nan 0.000 0.462 174 A N 2.344 125.085 122.820 -0.132 0.000 2.440 174 A HA 0.637 4.957 4.320 0.000 0.000 0.251 174 A C 0.631 178.090 177.584 -0.208 0.000 1.089 174 A CA 0.581 52.545 52.037 -0.122 0.000 0.779 174 A CB 0.260 19.209 19.000 -0.086 0.000 1.022 174 A HN 0.934 nan 8.150 nan 0.000 0.492 175 T N -0.481 113.991 114.554 -0.136 0.000 2.903 175 T HA 0.716 5.066 4.350 0.000 0.000 0.299 175 T C -0.616 174.063 174.700 -0.034 0.000 1.093 175 T CA -0.517 61.517 62.100 -0.109 0.000 1.002 175 T CB 1.059 69.883 68.868 -0.074 0.000 1.127 175 T HN 0.438 nan 8.240 nan 0.000 0.488 176 I N 1.764 122.351 120.570 0.028 0.000 2.436 176 I HA 0.416 4.586 4.170 0.000 0.000 0.289 176 I C -0.290 175.918 176.117 0.152 0.000 1.010 176 I CA -0.708 60.677 61.300 0.142 0.000 1.098 176 I CB 2.310 40.449 38.000 0.232 0.000 1.266 176 I HN 0.704 nan 8.210 nan 0.000 0.434 177 T N 5.285 119.933 114.554 0.157 0.000 2.797 177 T HA 0.324 4.675 4.350 0.000 0.000 0.279 177 T C -0.267 174.430 174.700 -0.005 0.000 0.991 177 T CA -0.482 61.663 62.100 0.075 0.000 0.979 177 T CB 1.934 70.827 68.868 0.041 0.000 0.943 177 T HN 0.433 nan 8.240 nan 0.000 0.444 181 R N 0.636 121.098 120.500 -0.063 0.000 2.299 181 R HA 0.156 4.497 4.340 0.000 0.000 0.197 181 R C 0.727 177.009 176.300 -0.030 0.000 0.971 181 R CA 0.781 56.857 56.100 -0.041 0.000 1.030 181 R CB 0.575 30.851 30.300 -0.041 0.000 0.932 181 R HN 0.275 nan 8.270 nan 0.000 0.477 182 G N 2.315 111.094 108.800 -0.036 0.000 2.272 182 G HA2 -0.280 3.681 3.960 0.000 0.000 0.280 182 G HA3 -0.280 3.681 3.960 0.000 0.000 0.280 182 G C -0.585 174.309 174.900 -0.011 0.000 1.067 182 G CA 0.099 45.187 45.100 -0.019 0.000 0.902 182 G HN 0.387 nan 8.290 nan 0.000 0.500 183 E N -0.721 119.468 120.200 -0.018 0.000 2.155 183 E HA 0.503 4.853 4.350 0.000 0.000 0.264 183 E C -0.334 176.274 176.600 0.013 0.000 0.886 183 E CA -0.852 55.549 56.400 0.001 0.000 0.752 183 E CB 2.447 32.151 29.700 0.006 0.000 1.133 183 E HN 0.122 nan 8.360 nan 0.000 0.414 184 V N 3.369 123.297 119.914 0.023 0.000 2.326 184 V HA 0.180 4.300 4.120 0.000 0.000 0.281 184 V C -0.115 175.993 176.094 0.022 0.000 1.015 184 V CA -0.675 61.644 62.300 0.031 0.000 0.823 184 V CB 1.236 33.083 31.823 0.040 0.000 1.009 184 V HN 0.658 nan 8.190 nan 0.000 0.436 185 E N 3.285 123.497 120.200 0.021 0.000 2.174 185 E HA 0.371 4.721 4.350 0.000 0.000 0.282 185 E C -0.551 176.013 176.600 -0.059 0.000 0.992 185 E CA -0.477 55.922 56.400 -0.002 0.000 0.803 185 E CB 1.153 30.867 29.700 0.024 0.000 1.090 185 E HN 0.645 nan 8.360 nan 0.000 0.396 186 T N 5.244 119.734 114.554 -0.107 0.000 2.780 186 T HA 0.266 4.616 4.350 0.000 0.000 0.294 186 T C 0.262 174.862 174.700 -0.166 0.000 0.949 186 T CA -0.435 61.522 62.100 -0.238 0.000 1.074 186 T CB 0.318 68.992 68.868 -0.324 0.000 0.910 186 T HN 0.387 nan 8.240 nan 0.000 0.501 187 L N 2.529 123.647 121.223 -0.175 0.000 2.350 187 L HA 0.365 4.705 4.340 0.000 0.000 0.275 187 L C 0.611 177.425 176.870 -0.092 0.000 1.099 187 L CA -0.554 54.224 54.840 -0.102 0.000 0.808 187 L CB 0.986 42.999 42.059 -0.077 0.000 1.149 187 L HN 0.563 nan 8.230 nan 0.000 0.442 188 S N 3.640 119.310 115.700 -0.051 0.000 2.423 188 S HA 0.387 4.857 4.470 0.000 0.000 0.317 188 S C 0.842 175.439 174.600 -0.006 0.000 1.065 188 S CA -0.547 57.636 58.200 -0.028 0.000 1.111 188 S CB 0.643 63.832 63.200 -0.018 0.000 0.968 188 S HN 0.481 nan 8.310 nan 0.000 0.474 189 L N 1.805 123.033 121.223 0.008 0.000 2.616 189 L HA 0.114 4.455 4.340 0.000 0.000 0.229 189 L C 2.009 178.928 176.870 0.081 0.000 1.110 189 L CA 0.105 54.968 54.840 0.039 0.000 0.884 189 L CB -0.124 41.959 42.059 0.040 0.000 1.115 189 L HN 0.486 nan 8.230 nan 0.000 0.481 190 S N 0.336 116.069 115.700 0.055 0.000 2.370 190 S HA -0.234 4.237 4.470 0.000 0.000 0.226 190 S C 1.863 176.494 174.600 0.052 0.000 1.033 190 S CA 1.561 59.785 58.200 0.041 0.000 1.011 190 S CB -0.056 63.141 63.200 -0.005 0.000 0.852 190 S HN 0.446 nan 8.310 nan 0.000 0.457 191 E N 0.565 120.788 120.200 0.038 0.000 2.106 191 E HA -0.181 4.169 4.350 0.000 0.000 0.192 191 E C 1.765 178.397 176.600 0.053 0.000 0.984 191 E CA 1.035 57.456 56.400 0.035 0.000 0.806 191 E CB 0.023 29.736 29.700 0.022 0.000 0.750 191 E HN 0.456 nan 8.360 nan 0.000 0.458 192 E N -0.830 119.406 120.200 0.060 0.000 2.152 192 E HA -0.152 4.198 4.350 0.000 0.000 0.192 192 E C 1.752 178.400 176.600 0.080 0.000 0.983 192 E CA 0.993 57.427 56.400 0.057 0.000 0.818 192 E CB -0.218 29.509 29.700 0.045 0.000 0.758 192 E HN 0.405 nan 8.360 nan 0.000 0.467 193 H N 0.376 119.445 119.070 -0.001 0.000 2.387 193 H HA 0.031 4.587 4.556 0.000 0.000 0.299 193 H C 1.293 176.619 175.328 -0.003 0.000 1.090 193 H CA 1.127 57.173 56.048 -0.003 0.000 1.332 193 H CB 0.303 30.063 29.762 -0.004 0.000 1.386 193 H HN -0.066 nan 8.280 nan 0.000 0.516 194 R N -0.119 120.491 120.500 0.182 0.000 2.320 194 R HA 0.092 4.433 4.340 0.000 0.000 0.211 194 R C 0.445 176.783 176.300 0.064 0.000 0.931 194 R CA 0.232 56.393 56.100 0.101 0.000 1.071 194 R CB 0.310 30.633 30.300 0.039 0.000 1.025 194 R HN 0.478 nan 8.270 nan 0.000 0.495 195 N N 0.229 118.964 118.700 0.058 0.000 2.197 195 N HA 0.095 4.835 4.740 0.000 0.000 0.228 195 N C 0.961 176.481 175.510 0.016 0.000 1.212 195 N CA -0.064 53.005 53.050 0.032 0.000 0.883 195 N CB 0.755 39.258 38.487 0.027 0.000 1.107 195 N HN 0.045 nan 8.380 nan 0.000 0.519 196 I N 1.140 121.717 120.570 0.012 0.000 2.264 196 I HA -0.123 4.047 4.170 0.000 0.000 0.248 196 I C 0.980 177.091 176.117 -0.010 0.000 1.111 196 I CA 1.444 62.732 61.300 -0.021 0.000 1.382 196 I CB -0.319 37.655 38.000 -0.043 0.000 1.060 196 I HN 0.102 nan 8.210 nan 0.000 0.418 197 L N 0.128 121.356 121.223 0.008 0.000 2.334 197 L HA 0.272 4.612 4.340 0.000 0.000 0.276 197 L C 0.738 177.617 176.870 0.014 0.000 1.014 197 L CA -0.575 54.272 54.840 0.011 0.000 0.815 197 L CB 1.810 43.877 42.059 0.013 0.000 1.268 197 L HN 0.060 nan 8.230 nan 0.000 0.428 198 S N 0.381 116.092 115.700 0.018 0.000 2.596 198 S HA 0.113 4.584 4.470 0.000 0.000 0.260 198 S C 0.855 175.455 174.600 0.002 0.000 1.336 198 S CA -0.553 57.657 58.200 0.017 0.000 0.993 198 S CB 1.060 64.281 63.200 0.035 0.000 0.923 198 S HN 0.608 nan 8.310 nan 0.000 0.567 199 E N 0.870 121.069 120.200 -0.002 0.000 2.077 199 E HA -0.156 4.194 4.350 0.000 0.000 0.193 199 E C 2.089 178.665 176.600 -0.041 0.000 0.989 199 E CA 1.237 57.629 56.400 -0.014 0.000 0.800 199 E CB -0.419 29.277 29.700 -0.007 0.000 0.746 199 E HN 0.736 nan 8.360 nan 0.000 0.452 200 R N 1.626 122.088 120.500 -0.063 0.000 2.092 200 R HA -0.078 4.262 4.340 0.000 0.000 0.231 200 R C 1.870 178.043 176.300 -0.212 0.000 1.119 200 R CA 1.560 57.566 56.100 -0.156 0.000 0.970 200 R CB -0.342 29.839 30.300 -0.198 0.000 0.864 200 R HN 0.162 nan 8.270 nan 0.000 0.440 201 E N 0.233 120.359 120.200 -0.123 0.000 2.085 201 E HA -0.191 4.159 4.350 0.000 0.000 0.194 201 E C 1.851 178.421 176.600 -0.050 0.000 0.994 201 E CA 1.574 57.934 56.400 -0.066 0.000 0.801 201 E CB -0.014 29.697 29.700 0.017 0.000 0.743 201 E HN 0.359 nan 8.360 nan 0.000 0.453 202 K N 0.738 121.115 120.400 -0.037 0.000 2.057 202 K HA -0.155 4.165 4.320 0.000 0.000 0.206 202 K C 2.108 178.687 176.600 -0.035 0.000 1.050 202 K CA 1.187 57.460 56.287 -0.024 0.000 0.935 202 K CB -0.060 32.432 32.500 -0.012 0.000 0.715 202 K HN 0.129 nan 8.250 nan 0.000 0.439 203 E N 0.916 121.085 120.200 -0.053 0.000 2.038 203 E HA -0.202 4.148 4.350 0.000 0.000 0.195 203 E C 2.088 178.651 176.600 -0.062 0.000 1.000 203 E CA 1.229 57.595 56.400 -0.056 0.000 0.803 203 E CB -0.161 29.497 29.700 -0.070 0.000 0.750 203 E HN 0.264 nan 8.360 nan 0.000 0.448 204 I N 1.013 121.530 120.570 -0.088 0.000 2.163 204 I HA -0.308 3.862 4.170 0.000 0.000 0.243 204 I C 2.527 178.621 176.117 -0.039 0.000 1.085 204 I CA 1.065 62.321 61.300 -0.073 0.000 1.347 204 I CB -0.274 37.669 38.000 -0.095 0.000 1.044 204 I HN 0.175 nan 8.210 nan 0.000 0.408 205 L N 0.277 121.483 121.223 -0.030 0.000 2.046 205 L HA -0.227 4.113 4.340 0.000 0.000 0.208 205 L C 2.857 179.719 176.870 -0.013 0.000 1.077 205 L CA 1.446 56.277 54.840 -0.014 0.000 0.747 205 L CB -0.428 41.627 42.059 -0.006 0.000 0.896 205 L HN 0.220 nan 8.230 nan 0.000 0.432 206 R N -1.225 119.265 120.500 -0.018 0.000 2.096 206 R HA -0.173 4.167 4.340 0.000 0.000 0.235 206 R C 2.342 178.632 176.300 -0.017 0.000 1.127 206 R CA 1.651 57.742 56.100 -0.015 0.000 0.968 206 R CB -0.677 29.613 30.300 -0.016 0.000 0.861 206 R HN 0.446 nan 8.270 nan 0.000 0.440 207 C N 0.593 119.879 119.300 -0.024 0.000 2.432 207 C HA -0.053 4.407 4.460 0.000 0.000 0.277 207 C C 2.598 177.577 174.990 -0.019 0.000 1.249 207 C CA 0.429 59.432 59.018 -0.026 0.000 1.725 207 C CB -0.757 26.962 27.740 -0.036 0.000 2.028 207 C HN 0.425 nan 8.230 nan 0.000 0.477 208 I N 0.719 121.280 120.570 -0.016 0.000 2.226 208 I HA -0.232 3.938 4.170 0.000 0.000 0.245 208 I C 2.835 178.947 176.117 -0.008 0.000 1.100 208 I CA 1.624 62.918 61.300 -0.010 0.000 1.374 208 I CB -0.609 37.388 38.000 -0.006 0.000 1.057 208 I HN 0.360 nan 8.210 nan 0.000 0.413 209 R N 1.728 122.223 120.500 -0.007 0.000 2.073 209 R HA -0.226 4.114 4.340 0.000 0.000 0.234 209 R C 2.338 178.635 176.300 -0.005 0.000 1.134 209 R CA 1.784 57.882 56.100 -0.004 0.000 0.952 209 R CB -0.212 30.087 30.300 -0.003 0.000 0.850 209 R HN 0.190 nan 8.270 nan 0.000 0.433 210 K N -0.833 119.562 120.400 -0.008 0.000 2.280 210 K HA -0.092 4.229 4.320 0.000 0.000 0.202 210 K C 0.460 177.055 176.600 -0.009 0.000 1.047 210 K CA 1.369 57.651 56.287 -0.009 0.000 0.942 210 K CB 0.060 32.553 32.500 -0.012 0.000 0.739 210 K HN 0.524 nan 8.250 nan 0.000 0.457 211 G N 0.200 108.995 108.800 -0.010 0.000 2.143 211 G HA2 -0.157 3.804 3.960 0.000 0.000 0.175 211 G HA3 -0.157 3.804 3.960 0.000 0.000 0.175 211 G C -0.500 174.393 174.900 -0.012 0.000 1.004 211 G CA -0.235 44.860 45.100 -0.009 0.000 0.671 211 G HN 0.084 nan 8.290 nan 0.000 0.512 212 L N 2.180 123.394 121.223 -0.016 0.000 2.397 212 L HA 0.608 4.948 4.340 0.000 0.000 0.271 212 L C 1.431 178.290 176.870 -0.018 0.000 1.148 212 L CA 0.573 55.400 54.840 -0.021 0.000 0.825 212 L CB 1.339 43.381 42.059 -0.029 0.000 1.117 212 L HN 0.504 nan 8.230 nan 0.000 0.456 213 S N 0.641 116.330 115.700 -0.018 0.000 2.645 213 S HA 0.259 4.729 4.470 0.000 0.000 0.266 213 S C 1.185 175.775 174.600 -0.017 0.000 1.258 213 S CA -0.312 57.879 58.200 -0.014 0.000 0.990 213 S CB 1.138 64.330 63.200 -0.013 0.000 0.967 213 S HN 0.540 nan 8.310 nan 0.000 0.556 214 S N 0.730 116.424 115.700 -0.011 0.000 2.359 214 S HA -0.139 4.331 4.470 0.000 0.000 0.224 214 S C 1.820 176.411 174.600 -0.015 0.000 1.035 214 S CA 1.613 59.808 58.200 -0.008 0.000 1.018 214 S CB -0.588 62.612 63.200 0.001 0.000 0.876 214 S HN 0.815 nan 8.310 nan 0.000 0.448 215 K N 0.960 121.351 120.400 -0.015 0.000 2.063 215 K HA -0.163 4.158 4.320 0.000 0.000 0.208 215 K C 1.988 178.566 176.600 -0.036 0.000 1.048 215 K CA 1.545 57.820 56.287 -0.020 0.000 0.928 215 K CB -0.078 32.413 32.500 -0.014 0.000 0.713 215 K HN 0.384 nan 8.250 nan 0.000 0.442 216 E N 0.211 120.388 120.200 -0.038 0.000 2.072 216 E HA -0.143 4.207 4.350 0.000 0.000 0.191 216 E C 2.015 178.569 176.600 -0.076 0.000 0.985 216 E CA 1.271 57.639 56.400 -0.053 0.000 0.801 216 E CB -0.019 29.656 29.700 -0.041 0.000 0.750 216 E HN 0.330 nan 8.360 nan 0.000 0.452 217 I N 1.089 121.622 120.570 -0.061 0.000 2.202 217 I HA -0.253 3.917 4.170 0.000 0.000 0.242 217 I C 2.549 178.612 176.117 -0.090 0.000 1.091 217 I CA 0.876 62.134 61.300 -0.071 0.000 1.368 217 I CB -0.340 37.632 38.000 -0.046 0.000 1.058 217 I HN 0.084 nan 8.210 nan 0.000 0.410 218 A N 0.856 123.638 122.820 -0.064 0.000 1.917 218 A HA -0.236 4.084 4.320 0.000 0.000 0.219 218 A C 2.501 180.009 177.584 -0.125 0.000 1.182 218 A CA 2.197 54.199 52.037 -0.059 0.000 0.633 218 A CB -0.825 18.159 19.000 -0.025 0.000 0.819 218 A HN 0.464 nan 8.150 nan 0.000 0.448 219 A N -0.895 121.832 122.820 -0.156 0.000 1.930 219 A HA 0.019 4.339 4.320 0.000 0.000 0.215 219 A C 2.314 179.581 177.584 -0.527 0.000 1.176 219 A CA 2.084 53.973 52.037 -0.246 0.000 0.632 219 A CB -1.021 17.895 19.000 -0.142 0.000 0.819 219 A HN 0.555 nan 8.150 nan 0.000 0.445 220 T N -0.213 114.104 114.554 -0.394 0.000 2.851 220 T HA 0.048 4.398 4.350 0.000 0.000 0.262 220 T C 1.551 175.944 174.700 -0.512 0.000 1.043 220 T CA 1.167 63.010 62.100 -0.428 0.000 1.140 220 T CB -0.346 68.405 68.868 -0.195 0.000 0.872 220 T HN 0.291 nan 8.240 nan 0.000 0.446 221 L N -0.502 120.534 121.223 -0.312 0.000 2.591 221 L HA 0.267 4.607 4.340 0.000 0.000 0.228 221 L C -0.147 176.721 176.870 -0.003 0.000 1.133 221 L CA -0.156 54.614 54.840 -0.116 0.000 0.880 221 L CB -0.708 41.311 42.059 -0.066 0.000 1.033 221 L HN 0.188 nan 8.230 nan 0.000 0.450 222 Y N 0.003 120.304 120.300 0.002 0.000 3.389 222 Y HA -0.226 4.324 4.550 0.000 0.000 0.213 222 Y C 0.372 176.280 175.900 0.012 0.000 1.272 222 Y CA 0.377 58.481 58.100 0.006 0.000 1.444 222 Y CB -2.057 36.406 38.460 0.004 0.000 1.445 222 Y HN 0.290 nan 8.280 nan 0.000 0.583 223 I N -3.869 116.747 120.570 0.077 0.000 3.002 223 I HA 0.747 4.917 4.170 0.000 0.000 0.310 223 I C 0.493 176.640 176.117 0.050 0.000 1.087 223 I CA -1.237 60.107 61.300 0.073 0.000 1.017 223 I CB 2.088 40.133 38.000 0.076 0.000 1.226 223 I HN -0.024 nan 8.210 nan 0.000 0.443 224 S N 1.493 117.224 115.700 0.052 0.000 2.563 224 S HA 0.110 4.580 4.470 0.000 0.000 0.284 224 S C 0.950 175.569 174.600 0.033 0.000 1.331 224 S CA -0.348 57.875 58.200 0.037 0.000 1.047 224 S CB 1.029 64.249 63.200 0.033 0.000 0.859 224 S HN 0.501 nan 8.310 nan 0.000 0.514 225 V N 4.893 124.820 119.914 0.021 0.000 2.626 225 V HA -0.101 4.019 4.120 0.000 0.000 0.252 225 V C 2.519 178.625 176.094 0.021 0.000 1.067 225 V CA 1.792 64.102 62.300 0.016 0.000 1.081 225 V CB -0.859 30.969 31.823 0.008 0.000 0.686 225 V HN 0.843 nan 8.190 nan 0.000 0.468 226 N N -0.093 118.617 118.700 0.017 0.000 2.142 226 N HA -0.138 4.603 4.740 0.000 0.000 0.186 226 N C 1.876 177.392 175.510 0.009 0.000 1.023 226 N CA 1.916 54.972 53.050 0.009 0.000 0.852 226 N CB 0.027 38.516 38.487 0.003 0.000 0.998 226 N HN 0.423 nan 8.380 nan 0.000 0.424 227 T N 1.070 115.639 114.554 0.024 0.000 2.708 227 T HA -0.081 4.269 4.350 0.000 0.000 0.266 227 T C 2.129 176.909 174.700 0.135 0.000 1.037 227 T CA 0.933 63.054 62.100 0.035 0.000 1.146 227 T CB -0.299 68.619 68.868 0.083 0.000 0.865 227 T HN -0.013 nan 8.240 nan 0.000 0.435 228 V N 2.717 122.716 119.914 0.142 0.000 2.324 228 V HA -0.221 3.899 4.120 0.000 0.000 0.250 228 V C 2.348 178.512 176.094 0.117 0.000 1.060 228 V CA 1.680 64.069 62.300 0.147 0.000 1.042 228 V CB -0.570 31.288 31.823 0.058 0.000 0.650 228 V HN 0.500 nan 8.190 nan 0.000 0.450 229 N N 0.014 118.749 118.700 0.059 0.000 2.354 229 N HA -0.110 4.630 4.740 0.000 0.000 0.179 229 N C 2.099 177.618 175.510 0.015 0.000 1.021 229 N CA 1.451 54.521 53.050 0.033 0.000 0.887 229 N CB -0.339 38.157 38.487 0.015 0.000 0.974 229 N HN 0.632 nan 8.380 nan 0.000 0.437 230 R N 0.143 120.631 120.500 -0.020 0.000 2.092 230 R HA 0.002 4.342 4.340 0.000 0.000 0.231 230 R C 1.780 178.028 176.300 -0.086 0.000 1.119 230 R CA 1.237 57.289 56.100 -0.079 0.000 0.970 230 R CB -1.733 28.484 30.300 -0.139 0.000 0.864 230 R HN 0.490 nan 8.270 nan 0.000 0.440 231 H N 0.261 119.328 119.070 -0.005 0.000 2.321 231 H HA 0.181 4.737 4.556 0.000 0.000 0.300 231 H C 2.634 177.958 175.328 -0.007 0.000 1.087 231 H CA 2.253 58.298 56.048 -0.005 0.000 1.319 231 H CB -0.094 29.665 29.762 -0.004 0.000 1.379 231 H HN 0.293 nan 8.280 nan 0.000 0.501 232 R N 0.219 120.793 120.500 0.124 0.000 2.080 232 R HA -0.216 4.125 4.340 0.000 0.000 0.236 232 R C 2.394 178.716 176.300 0.037 0.000 1.137 232 R CA 1.673 57.810 56.100 0.061 0.000 0.943 232 R CB -0.249 30.075 30.300 0.040 0.000 0.846 232 R HN 0.250 nan 8.270 nan 0.000 0.431 233 Q N 0.986 120.799 119.800 0.023 0.000 2.096 233 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 233 Q C 1.561 177.563 176.000 0.003 0.000 0.982 233 Q CA 1.749 57.556 55.803 0.006 0.000 0.850 233 Q CB -0.257 28.477 28.738 -0.006 0.000 0.901 233 Q HN 0.269 nan 8.270 nan 0.000 0.422 234 N N -0.294 118.409 118.700 0.005 0.000 2.166 234 N HA -0.101 4.639 4.740 0.000 0.000 0.186 234 N C 1.778 177.296 175.510 0.012 0.000 1.019 234 N CA 1.301 54.353 53.050 0.003 0.000 0.856 234 N CB -0.206 38.284 38.487 0.005 0.000 0.993 234 N HN 0.357 nan 8.380 nan 0.000 0.426 235 I N 1.124 121.711 120.570 0.028 0.000 2.179 235 I HA -0.229 3.941 4.170 0.000 0.000 0.242 235 I C 2.088 178.209 176.117 0.007 0.000 1.088 235 I CA 0.796 62.108 61.300 0.021 0.000 1.357 235 I CB -0.226 37.791 38.000 0.028 0.000 1.051 235 I HN 0.051 nan 8.210 nan 0.000 0.409 236 L N 0.233 121.460 121.223 0.007 0.000 2.042 236 L HA -0.235 4.105 4.340 0.000 0.000 0.210 236 L C 2.495 179.362 176.870 -0.005 0.000 1.076 236 L CA 1.653 56.493 54.840 0.002 0.000 0.749 236 L CB -0.804 41.257 42.059 0.002 0.000 0.893 236 L HN 0.299 nan 8.230 nan 0.000 0.432 237 E N 0.387 120.583 120.200 -0.008 0.000 2.051 237 E HA -0.215 4.135 4.350 0.000 0.000 0.192 237 E C 2.207 178.792 176.600 -0.025 0.000 0.991 237 E CA 1.130 57.520 56.400 -0.016 0.000 0.799 237 E CB -0.033 29.656 29.700 -0.018 0.000 0.748 237 E HN 0.416 nan 8.360 nan 0.000 0.449 238 K N 0.398 120.783 120.400 -0.025 0.000 2.147 238 K HA -0.072 4.248 4.320 0.000 0.000 0.205 238 K C 1.822 178.399 176.600 -0.037 0.000 1.049 238 K CA 0.856 57.121 56.287 -0.037 0.000 0.936 238 K CB 0.068 32.551 32.500 -0.028 0.000 0.722 238 K HN 0.143 nan 8.250 nan 0.000 0.446 239 L N 0.200 121.410 121.223 -0.023 0.000 2.607 239 L HA 0.109 4.450 4.340 0.000 0.000 0.228 239 L C 0.049 176.911 176.870 -0.014 0.000 1.123 239 L CA -0.139 54.691 54.840 -0.018 0.000 0.890 239 L CB 0.165 42.220 42.059 -0.007 0.000 1.103 239 L HN 0.020 nan 8.230 nan 0.000 0.468 240 S N 0.480 116.171 115.700 -0.015 0.000 3.614 240 S HA -0.122 4.348 4.470 0.000 0.000 0.360 240 S C 0.072 174.672 174.600 -0.000 0.000 1.023 240 S CA 0.731 58.926 58.200 -0.008 0.000 1.114 240 S CB -1.936 61.259 63.200 -0.008 0.000 0.907 240 S HN 0.404 nan 8.310 nan 0.000 0.470 241 V N -2.544 117.369 119.914 -0.000 0.000 3.019 241 V HA 1.010 5.130 4.120 0.000 0.000 0.317 241 V C 1.065 177.161 176.094 0.002 0.000 1.094 241 V CA -0.147 62.155 62.300 0.003 0.000 1.000 241 V CB 1.998 33.823 31.823 0.004 0.000 1.060 241 V HN 0.329 nan 8.190 nan 0.000 0.443 242 G N 1.411 110.212 108.800 0.003 0.000 2.887 242 G HA2 0.331 4.291 3.960 0.000 0.000 0.211 242 G HA3 0.331 4.291 3.960 0.000 0.000 0.211 242 G C 0.246 175.148 174.900 0.003 0.000 1.152 242 G CA 0.504 45.606 45.100 0.003 0.000 0.769 242 G HN 1.162 nan 8.290 nan 0.000 0.541 243 N N -2.641 116.061 118.700 0.003 0.000 3.106 243 N HA 0.249 4.989 4.740 0.000 0.000 0.253 243 N C 0.519 176.032 175.510 0.004 0.000 1.506 243 N CA -0.154 52.898 53.050 0.003 0.000 0.876 243 N CB 0.611 39.100 38.487 0.003 0.000 1.452 243 N HN -0.241 nan 8.380 nan 0.000 0.542 244 S N -0.396 115.307 115.700 0.004 0.000 2.387 244 S HA 0.010 4.480 4.470 0.000 0.000 0.226 244 S C 1.503 176.105 174.600 0.004 0.000 1.026 244 S CA 0.502 58.705 58.200 0.005 0.000 0.972 244 S CB -0.548 62.655 63.200 0.005 0.000 0.814 244 S HN 0.568 nan 8.310 nan 0.000 0.477 245 I N 1.746 122.318 120.570 0.003 0.000 2.315 245 I HA -0.200 3.970 4.170 0.000 0.000 0.248 245 I C 2.092 178.211 176.117 0.004 0.000 1.117 245 I CA 1.439 62.741 61.300 0.003 0.000 1.404 245 I CB -0.069 37.932 38.000 0.002 0.000 1.071 245 I HN 0.290 nan 8.210 nan 0.000 0.419 246 E N 0.840 121.042 120.200 0.004 0.000 2.107 246 E HA -0.164 4.186 4.350 0.000 0.000 0.191 246 E C 2.261 178.865 176.600 0.006 0.000 0.982 246 E CA 1.077 57.480 56.400 0.005 0.000 0.809 246 E CB -0.211 29.492 29.700 0.005 0.000 0.756 246 E HN 0.619 nan 8.360 nan 0.000 0.459 247 A N 0.891 123.715 122.820 0.006 0.000 1.902 247 A HA -0.209 4.111 4.320 0.000 0.000 0.217 247 A C 2.403 179.992 177.584 0.009 0.000 1.181 247 A CA 1.213 53.254 52.037 0.007 0.000 0.623 247 A CB -0.920 18.084 19.000 0.007 0.000 0.818 247 A HN 0.358 nan 8.150 nan 0.000 0.443 248 C N -1.415 117.890 119.300 0.008 0.000 2.436 248 C HA -0.081 4.379 4.460 0.000 0.000 0.277 248 C C 2.808 177.805 174.990 0.011 0.000 1.241 248 C CA 1.273 60.296 59.018 0.008 0.000 1.721 248 C CB -1.252 26.492 27.740 0.005 0.000 2.043 248 C HN 0.691 nan 8.230 nan 0.000 0.472 249 R N 0.682 121.188 120.500 0.010 0.000 2.081 249 R HA -0.120 4.220 4.340 0.000 0.000 0.235 249 R C 2.279 178.588 176.300 0.016 0.000 1.131 249 R CA 1.658 57.765 56.100 0.012 0.000 0.960 249 R CB -0.400 29.905 30.300 0.009 0.000 0.856 249 R HN 0.526 nan 8.270 nan 0.000 0.436 250 A N 0.626 123.455 122.820 0.015 0.000 1.877 250 A HA -0.136 4.184 4.320 0.000 0.000 0.216 250 A C 2.331 179.932 177.584 0.027 0.000 1.186 250 A CA 1.773 53.821 52.037 0.019 0.000 0.620 250 A CB -0.840 18.168 19.000 0.012 0.000 0.822 250 A HN 0.507 nan 8.150 nan 0.000 0.443 251 A N -0.388 122.446 122.820 0.025 0.000 1.933 251 A HA -0.181 4.139 4.320 0.000 0.000 0.218 251 A C 1.936 179.546 177.584 0.042 0.000 1.175 251 A CA 1.800 53.856 52.037 0.032 0.000 0.628 251 A CB -0.504 18.509 19.000 0.023 0.000 0.814 251 A HN 0.655 nan 8.150 nan 0.000 0.444 252 E N -0.284 119.937 120.200 0.035 0.000 2.028 252 E HA 0.009 4.359 4.350 0.000 0.000 0.191 252 E C 0.611 177.242 176.600 0.052 0.000 0.988 252 E CA 0.235 56.657 56.400 0.037 0.000 0.799 252 E CB -0.234 29.482 29.700 0.027 0.000 0.755 252 E HN 0.570 nan 8.360 nan 0.000 0.447 256 L N 0.043 121.335 121.223 0.116 0.000 2.585 256 L HA 0.277 4.617 4.340 0.000 0.000 0.226 256 L C 0.804 177.711 176.870 0.061 0.000 1.113 256 L CA 0.372 55.278 54.840 0.111 0.000 0.876 256 L CB 0.193 42.296 42.059 0.073 0.000 1.072 256 L HN 0.123 nan 8.230 nan 0.000 0.468 257 L N 0.000 121.246 121.223 0.039 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.852 54.840 0.020 0.000 0.813 257 L CB 0.000 42.067 42.059 0.014 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502