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 1j5o_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS AFSGSGSGTD YSLTISNLEP EDFATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVAWAI DATA SEQUENCE DGSAAANGVL NSWTDQDSKD STYSMSSTLT LTADEYEAAN SYTcAATHKT DATA SEQUENCE STSPIVKSFN ANEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.024 54.000 0.039 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 1.396 121.983 120.570 0.027 0.000 2.577 2 I HA 0.392 4.562 4.170 -0.000 0.000 0.300 2 I C 0.492 176.622 176.117 0.022 0.000 0.990 2 I CA -0.645 60.669 61.300 0.023 0.000 1.283 2 I CB 1.437 39.445 38.000 0.013 0.000 1.411 2 I HN 0.227 nan 8.210 nan 0.000 0.515 3 Q N 4.530 124.347 119.800 0.029 0.000 2.406 3 Q HA 0.401 4.741 4.340 -0.000 0.000 0.242 3 Q C -1.246 174.777 176.000 0.038 0.000 1.036 3 Q CA -0.200 55.624 55.803 0.036 0.000 0.904 3 Q CB 0.474 29.235 28.738 0.038 0.000 1.244 3 Q HN 0.342 nan 8.270 nan 0.000 0.478 4 M N 2.544 122.168 119.600 0.039 0.000 2.188 4 M HA 0.425 4.905 4.480 -0.000 0.000 0.357 4 M C -0.633 175.707 176.300 0.066 0.000 1.204 4 M CA -0.049 55.277 55.300 0.043 0.000 1.095 4 M CB 1.283 33.900 32.600 0.028 0.000 1.604 4 M HN 0.466 nan 8.290 nan 0.000 0.464 5 T N 3.549 118.145 114.554 0.071 0.000 2.928 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 5 T C -0.453 174.306 174.700 0.099 0.000 1.000 5 T CA -0.724 61.425 62.100 0.082 0.000 0.989 5 T CB 1.579 70.490 68.868 0.072 0.000 1.005 5 T HN 0.485 nan 8.240 nan 0.000 0.442 6 Q N 2.243 122.102 119.800 0.098 0.000 2.508 6 Q HA 0.240 4.580 4.340 -0.000 0.000 0.247 6 Q C 1.322 177.368 176.000 0.076 0.000 1.047 6 Q CA -0.460 55.408 55.803 0.108 0.000 0.783 6 Q CB 1.148 29.949 28.738 0.105 0.000 1.172 6 Q HN 0.968 nan 8.270 nan 0.000 0.515 7 T N -2.051 112.546 114.554 0.072 0.000 2.580 7 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 7 T C 1.277 176.001 174.700 0.039 0.000 1.063 7 T CA 1.698 63.829 62.100 0.052 0.000 1.170 7 T CB -0.771 68.126 68.868 0.047 0.000 0.863 7 T HN 0.540 nan 8.240 nan 0.000 0.418 8 T N 1.834 116.408 114.554 0.034 0.000 3.474 8 T HA 0.420 4.770 4.350 -0.000 0.000 0.270 8 T C 1.517 176.228 174.700 0.019 0.000 1.079 8 T CA 0.089 62.201 62.100 0.020 0.000 1.110 8 T CB 0.102 68.975 68.868 0.008 0.000 1.087 8 T HN 0.547 nan 8.240 nan 0.000 0.784 9 S N 2.417 118.130 115.700 0.022 0.000 2.389 9 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 9 S C 0.970 175.579 174.600 0.015 0.000 1.052 9 S CA 0.785 58.997 58.200 0.019 0.000 1.053 9 S CB -0.622 62.594 63.200 0.025 0.000 0.886 9 S HN 1.066 nan 8.310 nan 0.000 0.456 10 S N 0.365 116.076 115.700 0.018 0.000 2.552 10 S HA 0.716 5.186 4.470 -0.000 0.000 0.272 10 S C -1.036 173.579 174.600 0.025 0.000 1.150 10 S CA -0.926 57.291 58.200 0.027 0.000 0.849 10 S CB 1.678 64.904 63.200 0.044 0.000 1.113 10 S HN 1.057 nan 8.310 nan 0.000 0.458 11 L N -1.308 119.935 121.223 0.033 0.000 2.479 11 L HA 0.995 5.335 4.340 -0.000 0.000 0.255 11 L C -1.174 175.745 176.870 0.082 0.000 1.026 11 L CA -0.951 53.912 54.840 0.038 0.000 0.842 11 L CB 2.171 44.231 42.059 0.002 0.000 1.444 11 L HN 0.854 nan 8.230 nan 0.000 0.409 12 S N 0.294 116.061 115.700 0.111 0.000 2.733 12 S HA 0.910 5.380 4.470 -0.000 0.000 0.307 12 S C -0.267 174.436 174.600 0.173 0.000 1.127 12 S CA -0.119 58.196 58.200 0.191 0.000 1.097 12 S CB 1.267 64.621 63.200 0.258 0.000 1.003 12 S HN 1.136 nan 8.310 nan 0.000 0.477 13 A N 2.796 125.727 122.820 0.186 0.000 2.637 13 A HA 0.979 5.299 4.320 -0.000 0.000 0.258 13 A C 0.116 177.859 177.584 0.264 0.000 1.250 13 A CA -0.858 51.266 52.037 0.144 0.000 0.931 13 A CB 1.132 20.145 19.000 0.022 0.000 1.488 13 A HN 0.722 nan 8.150 nan 0.000 0.464 14 S N -1.540 114.279 115.700 0.198 0.000 2.667 14 S HA 0.560 5.030 4.470 -0.000 0.000 0.292 14 S C -0.772 173.964 174.600 0.226 0.000 1.126 14 S CA -0.532 57.799 58.200 0.217 0.000 0.881 14 S CB 1.061 64.320 63.200 0.098 0.000 1.132 14 S HN 0.547 nan 8.310 nan 0.000 0.492 15 L N 2.280 123.628 121.223 0.207 0.000 2.628 15 L HA 0.232 4.572 4.340 -0.000 0.000 0.274 15 L C 1.531 178.450 176.870 0.082 0.000 1.209 15 L CA 1.508 56.449 54.840 0.167 0.000 0.930 15 L CB -0.316 41.801 42.059 0.096 0.000 1.183 15 L HN 1.109 nan 8.230 nan 0.000 0.492 16 G N 1.631 110.464 108.800 0.055 0.000 2.241 16 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 16 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 16 G C 0.113 175.002 174.900 -0.019 0.000 0.998 16 G CA -0.053 45.051 45.100 0.006 0.000 0.621 16 G HN 0.614 nan 8.290 nan 0.000 0.519 17 D N 0.514 120.909 120.400 -0.009 0.000 2.423 17 D HA 0.397 5.037 4.640 -0.000 0.000 0.238 17 D C 0.906 177.156 176.300 -0.083 0.000 1.142 17 D CA 0.110 54.089 54.000 -0.036 0.000 0.884 17 D CB 0.493 41.279 40.800 -0.023 0.000 1.199 17 D HN 0.470 nan 8.370 nan 0.000 0.438 18 R N 1.673 122.121 120.500 -0.087 0.000 2.265 18 R HA 0.436 4.776 4.340 -0.000 0.000 0.319 18 R C -1.668 174.555 176.300 -0.129 0.000 1.006 18 R CA -0.485 55.546 56.100 -0.115 0.000 0.880 18 R CB 0.501 30.745 30.300 -0.093 0.000 1.077 18 R HN 0.212 nan 8.270 nan 0.000 0.454 19 V N 3.103 122.912 119.914 -0.175 0.000 2.735 19 V HA 0.455 4.575 4.120 -0.000 0.000 0.310 19 V C -0.297 175.679 176.094 -0.196 0.000 1.061 19 V CA -0.806 61.384 62.300 -0.183 0.000 0.913 19 V CB 2.238 33.925 31.823 -0.228 0.000 1.005 19 V HN 0.831 nan 8.190 nan 0.000 0.428 20 T N 5.017 119.472 114.554 -0.165 0.000 2.824 20 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 20 T C -0.519 174.087 174.700 -0.158 0.000 0.993 20 T CA -0.239 61.764 62.100 -0.161 0.000 0.967 20 T CB 1.254 70.055 68.868 -0.111 0.000 0.960 20 T HN 0.448 nan 8.240 nan 0.000 0.441 21 I N 2.643 123.093 120.570 -0.200 0.000 2.436 21 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 21 I C 0.332 176.419 176.117 -0.051 0.000 1.010 21 I CA -1.012 60.199 61.300 -0.149 0.000 1.098 21 I CB 2.023 39.901 38.000 -0.203 0.000 1.266 21 I HN 0.636 nan 8.210 nan 0.000 0.434 22 S N 4.334 120.060 115.700 0.044 0.000 2.400 22 S HA 0.280 4.749 4.470 -0.000 0.000 0.295 22 S C -0.405 174.334 174.600 0.232 0.000 1.113 22 S CA -0.681 57.591 58.200 0.121 0.000 1.064 22 S CB 0.745 63.989 63.200 0.073 0.000 0.990 22 S HN 0.684 nan 8.310 nan 0.000 0.502 23 c N 3.888 122.703 118.600 0.358 0.000 2.303 23 c HA 0.784 5.354 4.570 -0.000 0.000 0.326 23 c C 0.264 174.514 174.090 0.266 0.000 1.285 23 c CA -0.195 56.353 56.329 0.365 0.000 1.675 23 c CB 0.548 43.346 42.510 0.480 0.000 2.289 23 c HN 0.949 nan 8.230 nan 0.000 0.512 24 S N 3.624 119.430 115.700 0.177 0.000 2.532 24 S HA 0.815 5.284 4.470 -0.000 0.000 0.299 24 S C -0.156 174.509 174.600 0.108 0.000 1.105 24 S CA -0.109 58.181 58.200 0.151 0.000 1.018 24 S CB 1.283 64.550 63.200 0.112 0.000 1.021 24 S HN 1.184 nan 8.310 nan 0.000 0.483 25 A N 2.818 125.709 122.820 0.119 0.000 2.326 25 A HA 0.785 5.105 4.320 -0.000 0.000 0.303 25 A C 0.495 178.121 177.584 0.070 0.000 1.164 25 A CA -0.549 51.534 52.037 0.076 0.000 0.929 25 A CB 0.735 19.781 19.000 0.076 0.000 1.363 25 A HN 0.736 nan 8.150 nan 0.000 0.498 26 S N -0.081 115.651 115.700 0.053 0.000 2.601 26 S HA 0.304 4.774 4.470 -0.000 0.000 0.244 26 S C -0.473 174.154 174.600 0.044 0.000 1.001 26 S CA 0.018 58.246 58.200 0.046 0.000 0.984 26 S CB -0.507 62.716 63.200 0.039 0.000 0.842 26 S HN 0.673 nan 8.310 nan 0.000 0.474 27 Q N -0.440 119.391 119.800 0.053 0.000 2.994 27 Q HA 0.115 4.455 4.340 -0.000 0.000 0.287 27 Q C -2.060 173.978 176.000 0.063 0.000 0.916 27 Q CA -0.938 54.894 55.803 0.048 0.000 0.806 27 Q CB 0.074 28.834 28.738 0.036 0.000 1.711 27 Q HN 0.064 nan 8.270 nan 0.000 0.477 28 D N 1.486 121.916 120.400 0.050 0.000 2.525 28 D HA 0.038 4.677 4.640 -0.000 0.000 0.235 28 D C 0.598 176.925 176.300 0.045 0.000 1.137 28 D CA 0.815 54.848 54.000 0.055 0.000 0.868 28 D CB 0.636 41.446 40.800 0.017 0.000 1.180 28 D HN 0.603 nan 8.370 nan 0.000 0.465 29 I N -0.239 120.369 120.570 0.063 0.000 4.456 29 I HA 0.105 4.274 4.170 -0.000 0.000 0.329 29 I C 0.354 176.344 176.117 -0.211 0.000 1.313 29 I CA 0.104 61.394 61.300 -0.017 0.000 1.205 29 I CB 0.044 38.022 38.000 -0.037 0.000 1.179 29 I HN 0.414 nan 8.210 nan 0.000 0.419 30 S N 0.841 116.444 115.700 -0.161 0.000 3.886 30 S HA -0.229 4.240 4.470 -0.000 0.000 0.398 30 S C 0.495 174.829 174.600 -0.443 0.000 0.931 30 S CA 0.405 58.384 58.200 -0.370 0.000 1.217 30 S CB -2.853 59.985 63.200 -0.602 0.000 0.874 30 S HN 1.011 nan 8.310 nan 0.000 0.521 31 S N -1.081 114.671 115.700 0.087 0.000 3.476 31 S HA -0.230 4.239 4.470 -0.000 0.000 0.309 31 S C 0.162 175.076 174.600 0.522 0.000 1.222 31 S CA 1.331 59.722 58.200 0.319 0.000 0.922 31 S CB -2.213 61.164 63.200 0.295 0.000 1.023 31 S HN 0.956 nan 8.310 nan 0.000 0.591 32 Y N 0.429 120.749 120.300 0.033 0.000 2.880 32 Y HA 0.563 5.113 4.550 -0.000 0.000 0.386 32 Y C 0.371 176.292 175.900 0.035 0.000 1.172 32 Y CA -0.699 57.362 58.100 -0.064 0.000 1.770 32 Y CB 0.238 38.465 38.460 -0.389 0.000 1.809 32 Y HN 0.312 nan 8.280 nan 0.000 0.472 33 L N 0.998 122.316 121.223 0.157 0.000 2.327 33 L HA 0.589 4.928 4.340 -0.000 0.000 0.258 33 L C -1.248 175.475 176.870 -0.245 0.000 1.024 33 L CA -0.672 54.055 54.840 -0.187 0.000 0.825 33 L CB 2.145 43.917 42.059 -0.479 0.000 1.386 33 L HN 0.173 nan 8.230 nan 0.000 0.417 34 N N 1.224 119.599 118.700 -0.541 0.000 2.329 34 N HA 0.435 5.175 4.740 -0.000 0.000 0.282 34 N C -2.140 172.885 175.510 -0.808 0.000 1.198 34 N CA -0.306 52.396 53.050 -0.580 0.000 0.790 34 N CB 1.796 39.834 38.487 -0.747 0.000 1.579 34 N HN 0.477 nan 8.380 nan 0.000 0.475 35 W N 1.281 122.351 121.300 -0.383 0.000 2.424 35 W HA 0.439 5.099 4.660 -0.000 0.000 0.318 35 W C -0.789 175.565 176.519 -0.276 0.000 1.016 35 W CA -0.521 56.678 57.345 -0.244 0.000 1.268 35 W CB 0.732 30.166 29.460 -0.042 0.000 1.297 35 W HN 0.357 nan 8.180 nan 0.000 0.428 36 Y N 1.571 122.001 120.300 0.216 0.000 2.457 36 Y HA 0.479 5.029 4.550 -0.000 0.000 0.333 36 Y C 0.141 176.065 175.900 0.040 0.000 1.119 36 Y CA -1.645 56.489 58.100 0.058 0.000 1.143 36 Y CB 1.753 40.183 38.460 -0.050 0.000 1.230 36 Y HN 0.391 nan 8.280 nan 0.000 0.469 37 Q N 0.849 120.670 119.800 0.034 0.000 2.310 37 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 37 Q C -1.351 174.577 176.000 -0.119 0.000 1.025 37 Q CA -1.019 54.629 55.803 -0.259 0.000 0.772 37 Q CB 2.097 30.416 28.738 -0.699 0.000 1.253 37 Q HN 0.660 nan 8.270 nan 0.000 0.450 38 Q N 2.462 122.256 119.800 -0.009 0.000 2.256 38 Q HA 0.328 4.668 4.340 -0.000 0.000 0.254 38 Q C -1.114 174.888 176.000 0.004 0.000 0.916 38 Q CA -0.809 54.998 55.803 0.007 0.000 0.932 38 Q CB 1.100 29.888 28.738 0.083 0.000 1.207 38 Q HN 0.527 nan 8.270 nan 0.000 0.426 39 K N 4.854 125.249 120.400 -0.008 0.000 2.174 39 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 39 K C -1.877 174.745 176.600 0.038 0.000 1.015 39 K CA -2.077 54.221 56.287 0.018 0.000 0.933 39 K CB 0.955 33.459 32.500 0.007 0.000 1.025 39 K HN 0.378 nan 8.250 nan 0.000 0.463 40 P HA -0.195 nan 4.420 nan 0.000 0.226 40 P C -0.344 176.979 177.300 0.039 0.000 1.146 40 P CA 1.167 64.305 63.100 0.064 0.000 0.773 40 P CB 0.064 31.809 31.700 0.076 0.000 0.772 41 E N -0.766 119.450 120.200 0.026 0.000 2.368 41 E HA 0.268 4.618 4.350 -0.000 0.000 0.188 41 E C 1.281 177.882 176.600 0.001 0.000 1.061 41 E CA 0.229 56.636 56.400 0.012 0.000 0.933 41 E CB -0.773 28.932 29.700 0.008 0.000 1.091 41 E HN 0.151 nan 8.360 nan 0.000 0.458 42 G N 1.335 110.137 108.800 0.003 0.000 2.458 42 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.237 42 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.237 42 G C 0.752 175.629 174.900 -0.038 0.000 1.113 42 G CA 0.469 45.560 45.100 -0.015 0.000 0.655 42 G HN 0.632 nan 8.290 nan 0.000 0.513 43 T N -0.866 113.667 114.554 -0.035 0.000 2.854 43 T HA 0.374 4.724 4.350 -0.000 0.000 0.336 43 T C 0.044 174.699 174.700 -0.076 0.000 1.095 43 T CA 0.462 62.531 62.100 -0.053 0.000 1.118 43 T CB 2.077 70.923 68.868 -0.036 0.000 1.025 43 T HN 1.164 nan 8.240 nan 0.000 0.549 44 V N 2.226 122.077 119.914 -0.106 0.000 2.488 44 V HA 0.559 4.679 4.120 -0.000 0.000 0.293 44 V C -0.216 175.800 176.094 -0.129 0.000 1.027 44 V CA -0.895 61.316 62.300 -0.147 0.000 0.862 44 V CB 1.755 33.423 31.823 -0.259 0.000 1.008 44 V HN 0.939 nan 8.190 nan 0.000 0.428 45 K N 3.204 123.565 120.400 -0.065 0.000 2.267 45 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 45 K C -1.002 175.679 176.600 0.135 0.000 0.954 45 K CA -0.702 55.586 56.287 0.001 0.000 0.824 45 K CB 1.865 34.362 32.500 -0.004 0.000 1.167 45 K HN 0.537 nan 8.250 nan 0.000 0.431 46 L N 5.259 126.617 121.223 0.226 0.000 2.281 46 L HA 0.304 4.644 4.340 -0.000 0.000 0.285 46 L C -0.294 176.742 176.870 0.276 0.000 1.074 46 L CA 0.419 55.468 54.840 0.349 0.000 0.817 46 L CB 0.215 42.407 42.059 0.222 0.000 1.168 46 L HN 0.820 nan 8.230 nan 0.000 0.434 47 L N 5.779 127.088 121.223 0.143 0.000 2.262 47 L HA 0.310 4.650 4.340 -0.000 0.000 0.197 47 L C 0.286 177.268 176.870 0.187 0.000 1.073 47 L CA 0.306 55.183 54.840 0.062 0.000 0.800 47 L CB -0.176 41.809 42.059 -0.123 0.000 0.987 47 L HN 0.605 nan 8.230 nan 0.000 0.470 48 I N -2.604 118.079 120.570 0.187 0.000 2.752 48 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 48 I C -1.259 174.984 176.117 0.210 0.000 1.219 48 I CA -1.081 60.364 61.300 0.240 0.000 1.030 48 I CB 1.992 40.108 38.000 0.193 0.000 1.259 48 I HN -0.000 nan 8.210 nan 0.000 0.423 49 Y N 2.281 122.599 120.300 0.030 0.000 2.621 49 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 49 Y C 0.378 176.397 175.900 0.198 0.000 1.074 49 Y CA -1.325 56.759 58.100 -0.026 0.000 1.149 49 Y CB 0.357 38.763 38.460 -0.091 0.000 1.302 49 Y HN 0.635 nan 8.280 nan 0.000 0.501 50 Y N 0.800 121.196 120.300 0.160 0.000 4.324 50 Y HA -0.366 4.184 4.550 -0.000 0.000 0.224 50 Y C 1.004 176.975 175.900 0.119 0.000 1.113 50 Y CA 1.181 59.395 58.100 0.190 0.000 1.887 50 Y CB -2.057 36.463 38.460 0.100 0.000 1.602 50 Y HN 1.041 nan 8.280 nan 0.000 0.654 51 T N -2.916 111.809 114.554 0.285 0.000 6.974 51 T HA -0.260 4.090 4.350 -0.000 0.000 0.287 51 T C 0.796 175.618 174.700 0.204 0.000 2.146 51 T CA 2.274 64.531 62.100 0.262 0.000 3.451 51 T CB -1.793 67.259 68.868 0.306 0.000 1.630 51 T HN 1.198 nan 8.240 nan 0.000 1.173 52 S N -2.522 113.214 115.700 0.060 0.000 2.423 52 S HA 0.337 4.807 4.470 -0.000 0.000 0.243 52 S C 0.075 174.599 174.600 -0.127 0.000 0.939 52 S CA 0.245 58.438 58.200 -0.011 0.000 1.552 52 S CB 0.497 63.679 63.200 -0.031 0.000 1.245 52 S HN 0.421 nan 8.310 nan 0.000 0.635 53 S N 2.417 117.922 115.700 -0.325 0.000 2.474 53 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 53 S C -0.271 174.027 174.600 -0.504 0.000 1.227 53 S CA -0.485 57.361 58.200 -0.589 0.000 1.050 53 S CB 0.246 62.722 63.200 -1.205 0.000 0.939 53 S HN 0.446 nan 8.310 nan 0.000 0.490 54 L N 6.535 127.695 121.223 -0.104 0.000 2.367 54 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 54 L C 0.460 177.559 176.870 0.382 0.000 1.129 54 L CA 0.231 55.147 54.840 0.127 0.000 0.839 54 L CB 0.425 42.553 42.059 0.115 0.000 1.133 54 L HN 0.729 nan 8.230 nan 0.000 0.453 55 H N 3.653 122.903 119.070 0.299 0.000 2.955 55 H HA 0.044 4.600 4.556 -0.000 0.000 0.290 55 H C 0.134 175.557 175.328 0.157 0.000 1.047 55 H CA -0.325 55.892 56.048 0.283 0.000 1.484 55 H CB 0.745 30.610 29.762 0.171 0.000 1.501 55 H HN 0.794 nan 8.280 nan 0.000 0.521 56 S N 3.615 119.391 115.700 0.127 0.000 2.998 56 S HA 0.012 4.482 4.470 -0.000 0.000 0.348 56 S C 1.262 175.670 174.600 -0.321 0.000 1.210 56 S CA 1.065 59.233 58.200 -0.053 0.000 1.118 56 S CB -0.722 62.492 63.200 0.024 0.000 0.832 56 S HN 1.075 nan 8.310 nan 0.000 0.516 57 G N 3.189 111.890 108.800 -0.166 0.000 2.380 57 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 57 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 57 G C -0.059 174.791 174.900 -0.084 0.000 1.001 57 G CA -0.187 44.815 45.100 -0.164 0.000 0.668 57 G HN 1.040 nan 8.290 nan 0.000 0.483 58 V N 2.777 122.657 119.914 -0.057 0.000 2.583 58 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 58 V C -1.557 174.627 176.094 0.150 0.000 1.051 58 V CA -1.343 60.973 62.300 0.027 0.000 1.010 58 V CB 1.112 32.928 31.823 -0.012 0.000 0.988 58 V HN 0.158 nan 8.190 nan 0.000 0.478 59 P HA 0.059 nan 4.420 nan 0.000 0.265 59 P C 0.996 178.447 177.300 0.252 0.000 1.193 59 P CA 0.313 63.560 63.100 0.245 0.000 0.765 59 P CB 0.600 32.468 31.700 0.280 0.000 0.823 60 S N 3.247 119.020 115.700 0.122 0.000 2.407 60 S HA -0.272 4.198 4.470 -0.000 0.000 0.235 60 S C 1.938 176.563 174.600 0.043 0.000 1.036 60 S CA 1.612 59.862 58.200 0.084 0.000 1.013 60 S CB -0.808 62.416 63.200 0.039 0.000 0.820 60 S HN 0.576 nan 8.310 nan 0.000 0.476 61 A N -0.065 122.730 122.820 -0.042 0.000 2.104 61 A HA -0.077 4.243 4.320 -0.000 0.000 0.223 61 A C 0.566 177.941 177.584 -0.349 0.000 1.164 61 A CA 1.137 53.039 52.037 -0.226 0.000 0.659 61 A CB -0.670 18.118 19.000 -0.352 0.000 0.808 61 A HN 0.479 nan 8.150 nan 0.000 0.465 62 F N -0.358 119.589 119.950 -0.004 0.000 2.394 62 F HA 0.541 5.068 4.527 -0.000 0.000 0.340 62 F C 0.645 176.428 175.800 -0.028 0.000 1.105 62 F CA -0.094 57.898 58.000 -0.014 0.000 1.124 62 F CB 1.593 40.610 39.000 0.028 0.000 1.145 62 F HN -0.154 nan 8.300 nan 0.000 0.505 63 S N 0.967 116.729 115.700 0.102 0.000 2.548 63 S HA 0.660 5.130 4.470 -0.000 0.000 0.276 63 S C -0.158 174.440 174.600 -0.004 0.000 1.129 63 S CA -0.909 57.313 58.200 0.036 0.000 0.931 63 S CB 1.800 64.995 63.200 -0.008 0.000 1.068 63 S HN 0.890 nan 8.310 nan 0.000 0.480 64 G N 1.551 110.360 108.800 0.015 0.000 2.400 64 G HA2 0.667 4.626 3.960 -0.000 0.000 0.301 64 G HA3 0.667 4.626 3.960 -0.000 0.000 0.301 64 G C -0.512 174.405 174.900 0.028 0.000 1.154 64 G CA -0.377 44.740 45.100 0.029 0.000 0.852 64 G HN 1.048 nan 8.290 nan 0.000 0.511 65 S N -0.622 115.122 115.700 0.073 0.000 2.633 65 S HA 0.866 5.336 4.470 -0.000 0.000 0.271 65 S C -0.325 174.358 174.600 0.139 0.000 1.112 65 S CA -0.024 58.212 58.200 0.061 0.000 0.828 65 S CB 1.408 64.610 63.200 0.004 0.000 1.086 65 S HN 2.569 nan 8.310 nan 0.000 0.461 66 G N 0.051 108.879 108.800 0.047 0.000 2.351 66 G HA2 0.569 4.529 3.960 -0.000 0.000 0.353 66 G HA3 0.569 4.529 3.960 -0.000 0.000 0.353 66 G C -0.684 173.953 174.900 -0.437 0.000 1.358 66 G CA 0.466 45.508 45.100 -0.097 0.000 0.995 66 G HN 2.519 nan 8.290 nan 0.000 0.611 67 S N -2.010 112.933 115.700 -1.263 0.000 2.663 67 S HA 0.844 5.314 4.470 -0.000 0.000 0.264 67 S C 1.302 175.343 174.600 -0.932 0.000 1.112 67 S CA 0.677 58.276 58.200 -1.001 0.000 0.823 67 S CB 0.911 63.896 63.200 -0.357 0.000 1.111 67 S HN 2.950 nan 8.310 nan 0.000 0.476 68 G N 1.197 109.816 108.800 -0.302 0.000 2.774 68 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.342 68 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.342 68 G C 0.799 175.757 174.900 0.097 0.000 1.185 68 G CA 1.878 46.928 45.100 -0.084 0.000 0.956 68 G HN 2.004 nan 8.290 nan 0.000 0.561 69 T N 0.623 115.212 114.554 0.059 0.000 3.209 69 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 69 T C -0.874 173.957 174.700 0.217 0.000 0.977 69 T CA 0.756 62.983 62.100 0.213 0.000 0.922 69 T CB -0.005 68.929 68.868 0.109 0.000 1.152 69 T HN 0.466 nan 8.240 nan 0.000 0.527 70 D N 1.206 121.625 120.400 0.033 0.000 2.620 70 D HA 0.403 5.043 4.640 -0.000 0.000 0.252 70 D C -1.311 174.911 176.300 -0.129 0.000 1.207 70 D CA -0.178 53.854 54.000 0.053 0.000 0.884 70 D CB 1.456 42.251 40.800 -0.009 0.000 1.262 70 D HN 0.245 nan 8.370 nan 0.000 0.552 71 Y N 0.006 120.379 120.300 0.121 0.000 2.602 71 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 71 Y C 0.333 176.368 175.900 0.225 0.000 1.029 71 Y CA -0.898 57.308 58.100 0.177 0.000 1.080 71 Y CB 2.015 40.614 38.460 0.232 0.000 1.284 71 Y HN 0.159 nan 8.280 nan 0.000 0.485 72 S N 1.460 117.364 115.700 0.341 0.000 2.575 72 S HA 0.668 5.138 4.470 -0.000 0.000 0.278 72 S C -1.869 172.647 174.600 -0.139 0.000 1.139 72 S CA -0.714 57.551 58.200 0.109 0.000 0.954 72 S CB 1.890 65.102 63.200 0.020 0.000 1.054 72 S HN 0.555 nan 8.310 nan 0.000 0.483 73 L N 2.229 123.141 121.223 -0.518 0.000 2.322 73 L HA 0.881 5.221 4.340 -0.000 0.000 0.281 73 L C -0.759 175.849 176.870 -0.438 0.000 1.014 73 L CA 0.487 54.837 54.840 -0.817 0.000 0.815 73 L CB 1.563 42.558 42.059 -1.773 0.000 1.247 73 L HN 0.966 nan 8.230 nan 0.000 0.421 74 T N 5.121 119.509 114.554 -0.276 0.000 2.894 74 T HA 0.733 5.083 4.350 -0.000 0.000 0.309 74 T C -1.185 173.415 174.700 -0.167 0.000 1.208 74 T CA -0.296 61.680 62.100 -0.206 0.000 1.016 74 T CB 1.583 70.353 68.868 -0.163 0.000 1.192 74 T HN 0.378 nan 8.240 nan 0.000 0.491 75 I N 0.674 121.098 120.570 -0.243 0.000 2.730 75 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 75 I C 1.379 177.334 176.117 -0.269 0.000 1.089 75 I CA -0.826 60.259 61.300 -0.359 0.000 1.041 75 I CB 1.861 39.524 38.000 -0.561 0.000 1.235 75 I HN 0.732 nan 8.210 nan 0.000 0.423 76 S N 3.168 118.717 115.700 -0.252 0.000 2.326 76 S HA 0.123 4.593 4.470 -0.000 0.000 0.211 76 S C 0.438 174.951 174.600 -0.145 0.000 1.031 76 S CA 0.599 58.697 58.200 -0.169 0.000 0.985 76 S CB -0.481 62.636 63.200 -0.138 0.000 0.961 76 S HN 0.737 nan 8.310 nan 0.000 0.436 77 N N 1.189 119.803 118.700 -0.144 0.000 2.258 77 N HA 0.436 5.176 4.740 -0.000 0.000 0.299 77 N C -1.394 174.059 175.510 -0.095 0.000 1.047 77 N CA -0.536 52.456 53.050 -0.096 0.000 0.814 77 N CB 1.831 40.282 38.487 -0.061 0.000 1.413 77 N HN 0.290 nan 8.380 nan 0.000 0.478 78 L N 1.111 122.304 121.223 -0.050 0.000 2.367 78 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 78 L C 0.391 177.332 176.870 0.118 0.000 1.129 78 L CA 0.131 54.974 54.840 0.006 0.000 0.839 78 L CB 0.297 42.383 42.059 0.045 0.000 1.133 78 L HN 0.419 nan 8.230 nan 0.000 0.453 79 E N 4.638 124.930 120.200 0.154 0.000 2.244 79 E HA 0.196 4.546 4.350 -0.000 0.000 0.260 79 E C -1.801 174.974 176.600 0.292 0.000 0.884 79 E CA -1.741 54.762 56.400 0.172 0.000 0.777 79 E CB 2.075 31.829 29.700 0.090 0.000 1.197 79 E HN 0.359 nan 8.360 nan 0.000 0.416 80 P HA -0.266 nan 4.420 nan 0.000 0.224 80 P C 0.163 177.635 177.300 0.288 0.000 1.138 80 P CA 1.369 64.615 63.100 0.243 0.000 0.791 80 P CB 0.374 32.090 31.700 0.025 0.000 0.750 81 E N -0.450 119.910 120.200 0.266 0.000 2.250 81 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 81 E C 1.577 178.346 176.600 0.282 0.000 0.986 81 E CA 0.625 57.157 56.400 0.219 0.000 0.849 81 E CB -0.562 29.239 29.700 0.168 0.000 0.797 81 E HN 0.299 nan 8.360 nan 0.000 0.482 82 D N 0.143 120.742 120.400 0.332 0.000 2.347 82 D HA -0.049 4.591 4.640 -0.000 0.000 0.215 82 D C -0.257 176.218 176.300 0.292 0.000 0.976 82 D CA 0.296 54.496 54.000 0.333 0.000 0.884 82 D CB -0.068 40.869 40.800 0.229 0.000 0.915 82 D HN 0.158 nan 8.370 nan 0.000 0.526 83 F N 1.725 121.803 119.950 0.213 0.000 2.650 83 F HA 0.277 4.803 4.527 -0.000 0.000 0.338 83 F C 0.937 176.875 175.800 0.230 0.000 1.311 83 F CA -0.256 57.862 58.000 0.196 0.000 1.106 83 F CB -0.329 38.745 39.000 0.122 0.000 1.500 83 F HN -0.182 nan 8.300 nan 0.000 0.670 84 A N 0.753 123.835 122.820 0.437 0.000 2.583 84 A HA 0.749 5.068 4.320 -0.000 0.000 0.289 84 A C -0.269 177.581 177.584 0.444 0.000 1.151 84 A CA -0.792 51.452 52.037 0.345 0.000 0.695 84 A CB 0.726 19.811 19.000 0.141 0.000 1.290 84 A HN 0.310 nan 8.150 nan 0.000 0.419 85 T N -0.736 113.980 114.554 0.271 0.000 2.761 85 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 85 T C -1.042 173.820 174.700 0.269 0.000 0.934 85 T CA 0.209 62.450 62.100 0.234 0.000 1.091 85 T CB -0.203 68.753 68.868 0.147 0.000 0.896 85 T HN 0.324 nan 8.240 nan 0.000 0.515 86 Y N 2.218 122.538 120.300 0.033 0.000 2.335 86 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 86 Y C -0.414 175.592 175.900 0.178 0.000 0.977 86 Y CA -1.763 56.437 58.100 0.168 0.000 1.114 86 Y CB 1.063 39.615 38.460 0.153 0.000 1.182 86 Y HN 0.638 nan 8.280 nan 0.000 0.463 87 Y N 1.315 121.827 120.300 0.353 0.000 2.360 87 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 87 Y C 0.042 176.025 175.900 0.138 0.000 1.039 87 Y CA -0.844 57.404 58.100 0.248 0.000 1.109 87 Y CB 1.458 39.970 38.460 0.086 0.000 1.201 87 Y HN 0.613 nan 8.280 nan 0.000 0.458 88 c N 5.123 123.726 118.600 0.006 0.000 2.307 88 c HA 0.463 5.033 4.570 -0.000 0.000 0.340 88 c C -0.557 173.320 174.090 -0.355 0.000 1.275 88 c CA -0.261 55.581 56.329 -0.813 0.000 1.811 88 c CB -0.308 41.683 42.510 -0.864 0.000 2.372 88 c HN 0.808 nan 8.230 nan 0.000 0.531 89 Q N 5.065 124.557 119.800 -0.514 0.000 2.323 89 Q HA 0.322 4.662 4.340 -0.000 0.000 0.271 89 Q C -1.188 174.566 176.000 -0.411 0.000 1.048 89 Q CA -0.224 55.415 55.803 -0.274 0.000 0.792 89 Q CB 2.032 30.775 28.738 0.008 0.000 1.280 89 Q HN 0.915 nan 8.270 nan 0.000 0.441 90 Q N 4.133 123.721 119.800 -0.353 0.000 2.222 90 Q HA 0.186 4.525 4.340 -0.000 0.000 0.252 90 Q C -1.506 174.253 176.000 -0.402 0.000 0.926 90 Q CA -0.336 55.303 55.803 -0.274 0.000 0.899 90 Q CB 0.914 29.531 28.738 -0.201 0.000 1.250 90 Q HN 0.841 nan 8.270 nan 0.000 0.441 91 Y N 0.986 120.914 120.300 -0.621 0.000 2.614 91 Y HA 0.360 4.910 4.550 -0.000 0.000 0.296 91 Y C 0.152 175.868 175.900 -0.307 0.000 0.942 91 Y CA -0.322 57.212 58.100 -0.944 0.000 1.111 91 Y CB 0.208 37.913 38.460 -1.259 0.000 1.182 91 Y HN 0.581 nan 8.280 nan 0.000 0.624 92 S N 0.203 115.845 115.700 -0.096 0.000 2.477 92 S HA 0.140 4.610 4.470 -0.000 0.000 0.162 92 S C 0.433 175.111 174.600 0.130 0.000 0.909 92 S CA -0.182 58.035 58.200 0.028 0.000 1.147 92 S CB -0.236 63.000 63.200 0.059 0.000 0.740 92 S HN 0.360 nan 8.310 nan 0.000 0.478 93 K N 0.782 121.256 120.400 0.124 0.000 2.349 93 K HA 0.207 4.527 4.320 -0.000 0.000 0.288 93 K C 0.291 177.007 176.600 0.193 0.000 1.058 93 K CA -0.321 56.053 56.287 0.145 0.000 0.953 93 K CB 0.031 32.589 32.500 0.097 0.000 0.997 93 K HN 0.361 nan 8.250 nan 0.000 0.477 94 F N 5.296 125.318 119.950 0.119 0.000 2.158 94 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 94 F C -1.117 174.643 175.800 -0.068 0.000 1.060 94 F CA 1.117 59.092 58.000 -0.042 0.000 1.284 94 F CB -0.314 38.557 39.000 -0.216 0.000 1.035 94 F HN 0.584 nan 8.300 nan 0.000 0.496 95 P HA -0.081 nan 4.420 nan 0.000 0.256 95 P C -0.938 176.392 177.300 0.050 0.000 1.688 95 P CA -0.022 63.095 63.100 0.027 0.000 1.162 95 P CB -0.514 31.215 31.700 0.048 0.000 1.870 96 W N 2.788 123.887 121.300 -0.335 0.000 2.295 96 W HA 0.124 4.784 4.660 -0.000 0.000 0.335 96 W C 0.631 176.902 176.519 -0.414 0.000 1.351 96 W CA 0.280 57.369 57.345 -0.426 0.000 1.273 96 W CB -0.617 28.511 29.460 -0.553 0.000 1.214 96 W HN 0.157 nan 8.180 nan 0.000 0.563 97 T N 1.728 116.145 114.554 -0.229 0.000 2.928 97 T HA 0.581 4.930 4.350 -0.000 0.000 0.296 97 T C -0.947 173.592 174.700 -0.268 0.000 1.000 97 T CA -0.924 61.032 62.100 -0.240 0.000 0.989 97 T CB 0.835 69.661 68.868 -0.069 0.000 1.005 97 T HN -0.013 nan 8.240 nan 0.000 0.442 98 F N 1.782 121.756 119.950 0.040 0.000 2.404 98 F HA 0.627 5.154 4.527 -0.000 0.000 0.345 98 F C 1.330 177.189 175.800 0.099 0.000 1.110 98 F CA -0.504 57.532 58.000 0.059 0.000 1.130 98 F CB 0.899 39.955 39.000 0.094 0.000 1.129 98 F HN 0.924 nan 8.300 nan 0.000 0.500 99 G N 0.997 109.954 108.800 0.261 0.000 2.572 99 G HA2 0.410 4.370 3.960 -0.000 0.000 0.261 99 G HA3 0.410 4.370 3.960 -0.000 0.000 0.261 99 G C 0.214 175.270 174.900 0.260 0.000 1.197 99 G CA -0.671 44.543 45.100 0.190 0.000 0.870 99 G HN 0.957 nan 8.290 nan 0.000 0.548 100 G N 0.002 108.907 108.800 0.174 0.000 2.404 100 G HA2 0.490 4.450 3.960 -0.000 0.000 0.289 100 G HA3 0.490 4.450 3.960 -0.000 0.000 0.289 100 G C 0.947 175.813 174.900 -0.056 0.000 1.074 100 G CA 0.368 45.548 45.100 0.134 0.000 1.210 100 G HN 0.863 nan 8.290 nan 0.000 0.434 101 G N 1.909 110.421 108.800 -0.480 0.000 3.014 101 G HA2 0.269 4.228 3.960 -0.000 0.000 0.239 101 G HA3 0.269 4.228 3.960 -0.000 0.000 0.239 101 G C 0.138 174.833 174.900 -0.342 0.000 1.249 101 G CA 0.083 44.636 45.100 -0.912 0.000 0.867 101 G HN 0.623 nan 8.290 nan 0.000 0.607 102 T N 1.551 116.005 114.554 -0.167 0.000 2.809 102 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 102 T C 0.229 174.952 174.700 0.039 0.000 0.992 102 T CA -0.539 61.545 62.100 -0.028 0.000 0.957 102 T CB 1.251 70.125 68.868 0.010 0.000 0.942 102 T HN 0.510 nan 8.240 nan 0.000 0.439 103 K N 1.842 122.270 120.400 0.047 0.000 2.258 103 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 103 K C -0.244 176.415 176.600 0.098 0.000 1.007 103 K CA -0.661 55.693 56.287 0.112 0.000 0.941 103 K CB 0.436 33.006 32.500 0.116 0.000 0.966 103 K HN 0.242 nan 8.250 nan 0.000 0.480 104 L N 2.628 123.938 121.223 0.144 0.000 2.594 104 L HA 0.181 4.521 4.340 -0.000 0.000 0.245 104 L C -0.735 176.269 176.870 0.224 0.000 1.460 104 L CA -0.325 54.549 54.840 0.057 0.000 0.865 104 L CB 0.177 42.188 42.059 -0.081 0.000 1.131 104 L HN 0.671 nan 8.230 nan 0.000 0.506 105 E N 1.183 121.556 120.200 0.287 0.000 2.374 105 E HA 0.379 4.729 4.350 -0.000 0.000 0.260 105 E C -0.381 176.551 176.600 0.553 0.000 1.101 105 E CA -0.587 56.063 56.400 0.417 0.000 0.907 105 E CB 1.151 31.039 29.700 0.312 0.000 1.014 105 E HN 0.502 nan 8.360 nan 0.000 0.427 106 I N 1.185 121.998 120.570 0.405 0.000 2.696 106 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 106 I C 0.402 176.695 176.117 0.293 0.000 1.129 106 I CA -0.451 60.971 61.300 0.204 0.000 1.410 106 I CB 0.553 38.429 38.000 -0.207 0.000 1.399 106 I HN 0.478 nan 8.210 nan 0.000 0.579 107 K N 5.849 126.397 120.400 0.248 0.000 2.211 107 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 107 K C -0.754 175.855 176.600 0.014 0.000 1.024 107 K CA -0.453 55.972 56.287 0.230 0.000 0.887 107 K CB 0.802 33.394 32.500 0.154 0.000 1.084 107 K HN 0.458 nan 8.250 nan 0.000 0.463 108 R N 2.995 123.304 120.500 -0.317 0.000 2.574 108 R HA 0.493 4.833 4.340 -0.000 0.000 0.288 108 R C -1.225 174.482 176.300 -0.988 0.000 1.004 108 R CA -0.705 55.083 56.100 -0.520 0.000 0.895 108 R CB 1.661 31.864 30.300 -0.163 0.000 1.191 108 R HN 0.800 nan 8.270 nan 0.000 0.444 109 A N 5.061 127.611 122.820 -0.450 0.000 2.540 109 A HA 0.028 4.348 4.320 -0.000 0.000 0.264 109 A C 0.353 177.776 177.584 -0.268 0.000 1.080 109 A CA 0.204 52.053 52.037 -0.315 0.000 0.776 109 A CB -0.301 18.612 19.000 -0.144 0.000 1.011 109 A HN 0.807 nan 8.150 nan 0.000 0.514 110 D N 1.315 121.588 120.400 -0.212 0.000 2.303 110 D HA 0.281 4.921 4.640 -0.000 0.000 0.233 110 D C 0.195 176.606 176.300 0.186 0.000 1.313 110 D CA 1.041 55.135 54.000 0.157 0.000 0.883 110 D CB 0.384 41.340 40.800 0.259 0.000 1.220 110 D HN 1.129 nan 8.370 nan 0.000 0.490 111 A N -1.048 121.963 122.820 0.319 0.000 2.586 111 A HA 0.559 4.879 4.320 -0.000 0.000 0.296 111 A C -1.022 176.741 177.584 0.298 0.000 1.040 111 A CA -0.323 51.860 52.037 0.244 0.000 0.701 111 A CB 0.871 19.975 19.000 0.172 0.000 1.277 111 A HN 0.849 nan 8.150 nan 0.000 0.413 112 A N 2.837 125.788 122.820 0.219 0.000 2.440 112 A HA 0.681 5.001 4.320 -0.000 0.000 0.251 112 A C -2.013 175.645 177.584 0.122 0.000 1.089 112 A CA -0.982 51.160 52.037 0.175 0.000 0.779 112 A CB -0.422 18.656 19.000 0.130 0.000 1.022 112 A HN 0.618 nan 8.150 nan 0.000 0.492 113 P HA 0.179 nan 4.420 nan 0.000 0.275 113 P C -0.563 176.805 177.300 0.114 0.000 1.227 113 P CA 0.024 63.222 63.100 0.165 0.000 0.781 113 P CB 0.691 32.448 31.700 0.095 0.000 0.906 114 T N 2.232 116.867 114.554 0.135 0.000 2.723 114 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 114 T C 0.425 175.199 174.700 0.124 0.000 0.925 114 T CA -0.391 61.770 62.100 0.102 0.000 1.030 114 T CB 0.098 69.021 68.868 0.092 0.000 0.905 114 T HN 0.118 nan 8.240 nan 0.000 0.502 115 V N 3.373 123.339 119.914 0.087 0.000 2.539 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.292 115 V C 0.213 176.355 176.094 0.080 0.000 1.045 115 V CA -0.669 61.684 62.300 0.087 0.000 0.945 115 V CB 1.550 33.386 31.823 0.022 0.000 0.993 115 V HN 0.961 nan 8.190 nan 0.000 0.464 116 S N 4.471 120.253 115.700 0.135 0.000 2.575 116 S HA 0.640 5.110 4.470 -0.000 0.000 0.278 116 S C -0.753 173.867 174.600 0.033 0.000 1.139 116 S CA -0.396 57.844 58.200 0.068 0.000 0.954 116 S CB 1.854 65.216 63.200 0.270 0.000 1.054 116 S HN 0.687 nan 8.310 nan 0.000 0.483 117 I N 3.150 123.595 120.570 -0.209 0.000 2.406 117 I HA 0.600 4.770 4.170 -0.000 0.000 0.290 117 I C -1.829 174.070 176.117 -0.365 0.000 0.999 117 I CA -0.943 60.270 61.300 -0.146 0.000 1.124 117 I CB 0.604 38.547 38.000 -0.096 0.000 1.289 117 I HN 0.523 nan 8.210 nan 0.000 0.441 118 F N 7.853 127.707 119.950 -0.160 0.000 2.482 118 F HA 0.594 5.121 4.527 -0.000 0.000 0.331 118 F C -2.181 173.414 175.800 -0.343 0.000 1.115 118 F CA -2.432 55.443 58.000 -0.207 0.000 0.955 118 F CB 1.061 39.989 39.000 -0.120 0.000 1.136 118 F HN 0.294 nan 8.300 nan 0.000 0.452 119 P HA 0.270 nan 4.420 nan 0.000 0.274 119 P C -2.665 174.514 177.300 -0.201 0.000 1.256 119 P CA -1.333 61.433 63.100 -0.557 0.000 0.795 119 P CB 0.156 31.558 31.700 -0.497 0.000 1.038 120 P HA 0.151 nan 4.420 nan 0.000 0.280 120 P C -0.448 176.740 177.300 -0.188 0.000 1.244 120 P CA -0.192 62.756 63.100 -0.253 0.000 0.784 120 P CB 0.415 31.783 31.700 -0.554 0.000 0.913 121 S N 1.084 116.703 115.700 -0.134 0.000 2.545 121 S HA 0.145 4.615 4.470 -0.000 0.000 0.275 121 S C 1.502 176.054 174.600 -0.081 0.000 1.299 121 S CA 0.157 58.310 58.200 -0.079 0.000 1.048 121 S CB 0.628 63.797 63.200 -0.050 0.000 0.938 121 S HN 0.452 nan 8.310 nan 0.000 0.496 122 S N 2.734 118.410 115.700 -0.041 0.000 2.368 122 S HA -0.294 4.176 4.470 -0.000 0.000 0.226 122 S C 1.459 176.040 174.600 -0.033 0.000 1.044 122 S CA 1.631 59.816 58.200 -0.025 0.000 1.062 122 S CB -1.211 61.990 63.200 0.001 0.000 0.931 122 S HN 0.886 nan 8.310 nan 0.000 0.440 123 E N 1.111 121.294 120.200 -0.028 0.000 2.136 123 E HA -0.328 4.022 4.350 -0.000 0.000 0.208 123 E C 2.381 178.959 176.600 -0.037 0.000 1.035 123 E CA 1.845 58.228 56.400 -0.027 0.000 0.838 123 E CB -0.332 29.353 29.700 -0.024 0.000 0.748 123 E HN 0.825 nan 8.360 nan 0.000 0.459 124 Q N 0.625 120.391 119.800 -0.056 0.000 2.107 124 Q HA -0.069 4.271 4.340 -0.000 0.000 0.195 124 Q C 2.488 178.444 176.000 -0.072 0.000 0.964 124 Q CA 0.322 56.086 55.803 -0.065 0.000 0.833 124 Q CB 0.041 28.729 28.738 -0.084 0.000 0.910 124 Q HN 0.232 nan 8.270 nan 0.000 0.465 125 L N 1.071 122.232 121.223 -0.103 0.000 2.054 125 L HA -0.279 4.061 4.340 -0.000 0.000 0.220 125 L C 2.604 179.446 176.870 -0.047 0.000 1.081 125 L CA 2.053 56.829 54.840 -0.107 0.000 0.780 125 L CB -1.226 40.751 42.059 -0.135 0.000 0.893 125 L HN 0.461 nan 8.230 nan 0.000 0.438 126 T N -4.887 109.649 114.554 -0.031 0.000 3.139 126 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 126 T C 1.350 176.043 174.700 -0.012 0.000 1.164 126 T CA 1.215 63.308 62.100 -0.011 0.000 1.075 126 T CB -0.142 68.722 68.868 -0.007 0.000 0.904 126 T HN 0.288 nan 8.240 nan 0.000 0.540 127 S N -0.535 115.153 115.700 -0.021 0.000 2.603 127 S HA 0.573 5.043 4.470 -0.000 0.000 0.232 127 S C 1.656 176.244 174.600 -0.019 0.000 1.016 127 S CA -0.153 58.036 58.200 -0.018 0.000 0.976 127 S CB 0.694 63.881 63.200 -0.022 0.000 0.921 127 S HN 0.847 nan 8.310 nan 0.000 0.516 128 G N 1.644 110.430 108.800 -0.022 0.000 2.349 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 128 G C 0.464 175.342 174.900 -0.037 0.000 1.044 128 G CA -0.416 44.672 45.100 -0.019 0.000 0.633 128 G HN 0.840 nan 8.290 nan 0.000 0.506 129 G N 0.714 109.484 108.800 -0.051 0.000 2.305 129 G HA2 0.558 4.518 3.960 -0.000 0.000 0.243 129 G HA3 0.558 4.518 3.960 -0.000 0.000 0.243 129 G C 0.253 175.084 174.900 -0.115 0.000 1.288 129 G CA 0.949 46.007 45.100 -0.071 0.000 0.901 129 G HN 1.750 nan 8.290 nan 0.000 0.516 130 A N 2.672 125.418 122.820 -0.124 0.000 2.943 130 A HA 0.653 4.973 4.320 -0.000 0.000 0.327 130 A C 0.180 177.662 177.584 -0.170 0.000 1.141 130 A CA -0.530 51.388 52.037 -0.199 0.000 0.773 130 A CB 0.712 19.625 19.000 -0.143 0.000 1.143 130 A HN 0.680 nan 8.150 nan 0.000 0.463 131 S N 0.305 115.904 115.700 -0.169 0.000 2.525 131 S HA 0.741 5.211 4.470 -0.000 0.000 0.290 131 S C -0.132 174.385 174.600 -0.137 0.000 1.152 131 S CA -0.600 57.514 58.200 -0.145 0.000 1.072 131 S CB 1.794 64.929 63.200 -0.109 0.000 1.027 131 S HN 0.611 nan 8.310 nan 0.000 0.500 132 V N 2.298 122.138 119.914 -0.123 0.000 2.709 132 V HA 0.705 4.824 4.120 -0.000 0.000 0.308 132 V C -0.361 175.818 176.094 0.141 0.000 1.062 132 V CA -0.759 61.543 62.300 0.004 0.000 0.901 132 V CB 1.735 33.608 31.823 0.083 0.000 1.003 132 V HN 0.668 nan 8.190 nan 0.000 0.425 133 V N 3.351 123.355 119.914 0.150 0.000 3.001 133 V HA 0.776 4.895 4.120 -0.000 0.000 0.314 133 V C -1.099 175.021 176.094 0.043 0.000 1.099 133 V CA -0.377 61.952 62.300 0.049 0.000 0.989 133 V CB 2.225 33.824 31.823 -0.373 0.000 1.040 133 V HN 1.155 nan 8.190 nan 0.000 0.434 134 c N 5.803 124.341 118.600 -0.104 0.000 2.571 134 c HA 0.611 5.181 4.570 -0.000 0.000 0.343 134 c C -1.156 172.897 174.090 -0.061 0.000 1.082 134 c CA -0.897 55.372 56.329 -0.100 0.000 1.339 134 c CB -0.339 42.025 42.510 -0.243 0.000 1.893 134 c HN 0.670 nan 8.230 nan 0.000 0.445 135 F N 6.450 126.540 119.950 0.234 0.000 2.421 135 F HA 0.523 5.050 4.527 -0.000 0.000 0.358 135 F C 0.446 176.344 175.800 0.164 0.000 1.115 135 F CA -0.491 57.626 58.000 0.195 0.000 1.160 135 F CB 0.788 39.917 39.000 0.215 0.000 1.123 135 F HN 0.382 nan 8.300 nan 0.000 0.508 136 L N 5.547 126.996 121.223 0.377 0.000 2.294 136 L HA 0.538 4.878 4.340 -0.000 0.000 0.283 136 L C -0.573 176.559 176.870 0.435 0.000 1.015 136 L CA -0.639 54.387 54.840 0.310 0.000 0.831 136 L CB 0.740 42.928 42.059 0.215 0.000 1.217 136 L HN 0.531 nan 8.230 nan 0.000 0.420 137 N N 2.307 121.216 118.700 0.347 0.000 2.405 137 N HA 0.338 5.078 4.740 -0.000 0.000 0.285 137 N C -0.991 174.607 175.510 0.147 0.000 1.262 137 N CA -1.052 52.125 53.050 0.212 0.000 0.773 137 N CB 1.361 39.912 38.487 0.106 0.000 1.490 137 N HN 0.439 nan 8.380 nan 0.000 0.486 138 N N -0.061 118.589 118.700 -0.083 0.000 2.560 138 N HA -0.209 4.531 4.740 -0.000 0.000 0.296 138 N C -1.544 173.973 175.510 0.012 0.000 1.257 138 N CA 0.938 53.926 53.050 -0.104 0.000 0.717 138 N CB -1.321 37.158 38.487 -0.013 0.000 0.951 138 N HN 0.482 nan 8.380 nan 0.000 0.542 139 F N -1.766 118.218 119.950 0.057 0.000 2.613 139 F HA 0.587 5.114 4.527 -0.000 0.000 0.310 139 F C 0.686 176.581 175.800 0.157 0.000 1.085 139 F CA -1.415 56.584 58.000 -0.002 0.000 0.945 139 F CB 0.683 39.485 39.000 -0.329 0.000 1.298 139 F HN 0.038 nan 8.300 nan 0.000 0.455 140 Y N 2.012 122.546 120.300 0.390 0.000 2.117 140 Y HA 0.339 4.889 4.550 -0.000 0.000 0.277 140 Y C -1.868 174.269 175.900 0.395 0.000 1.104 140 Y CA 0.494 58.802 58.100 0.346 0.000 1.089 140 Y CB -1.003 37.607 38.460 0.250 0.000 0.999 140 Y HN 0.359 nan 8.280 nan 0.000 0.480 141 P HA 0.073 nan 4.420 nan 0.000 0.276 141 P C 0.026 177.308 177.300 -0.030 0.000 1.230 141 P CA 0.146 63.120 63.100 -0.211 0.000 0.776 141 P CB 1.126 32.836 31.700 0.017 0.000 0.888 142 K N 3.028 123.217 120.400 -0.352 0.000 2.044 142 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 142 K C 0.105 176.620 176.600 -0.142 0.000 1.049 142 K CA 1.452 57.503 56.287 -0.394 0.000 0.927 142 K CB -1.123 30.985 32.500 -0.653 0.000 0.713 142 K HN 0.397 nan 8.250 nan 0.000 0.443 143 D N 1.293 121.596 120.400 -0.162 0.000 2.819 143 D HA -0.084 4.556 4.640 -0.000 0.000 0.236 143 D C 0.295 176.545 176.300 -0.084 0.000 1.181 143 D CA 1.111 55.028 54.000 -0.139 0.000 0.855 143 D CB -0.080 40.654 40.800 -0.109 0.000 1.146 143 D HN 0.375 nan 8.370 nan 0.000 0.540 144 I N 1.794 122.258 120.570 -0.176 0.000 2.959 144 I HA 0.224 4.394 4.170 -0.000 0.000 0.309 144 I C -1.788 174.198 176.117 -0.218 0.000 1.604 144 I CA -0.683 60.510 61.300 -0.177 0.000 0.932 144 I CB 2.262 40.025 38.000 -0.395 0.000 1.334 144 I HN 0.359 nan 8.210 nan 0.000 0.590 145 N N 1.834 120.424 118.700 -0.184 0.000 2.504 145 N HA 0.584 5.324 4.740 -0.000 0.000 0.268 145 N C -2.291 173.155 175.510 -0.107 0.000 1.184 145 N CA -0.445 52.525 53.050 -0.133 0.000 0.875 145 N CB 2.419 40.853 38.487 -0.088 0.000 1.630 145 N HN 0.467 nan 8.380 nan 0.000 0.486 146 V N 1.504 121.382 119.914 -0.061 0.000 2.715 146 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 146 V C -1.046 175.039 176.094 -0.015 0.000 1.054 146 V CA -0.335 61.928 62.300 -0.061 0.000 0.928 146 V CB 1.450 33.246 31.823 -0.045 0.000 1.007 146 V HN 0.963 nan 8.190 nan 0.000 0.437 147 A N 5.563 128.357 122.820 -0.044 0.000 2.375 147 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 147 A C -1.316 176.291 177.584 0.038 0.000 1.160 147 A CA -0.472 51.583 52.037 0.030 0.000 0.747 147 A CB 0.525 19.536 19.000 0.019 0.000 1.170 147 A HN 0.946 nan 8.150 nan 0.000 0.458 148 W N 2.340 123.674 121.300 0.058 0.000 2.322 148 W HA 0.544 5.204 4.660 -0.000 0.000 0.307 148 W C 0.286 176.844 176.519 0.065 0.000 1.220 148 W CA 0.543 57.933 57.345 0.075 0.000 1.210 148 W CB 1.596 31.105 29.460 0.082 0.000 1.223 148 W HN 0.974 nan 8.180 nan 0.000 0.511 149 A N 5.387 128.457 122.820 0.416 0.000 2.513 149 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 149 A C -1.284 176.424 177.584 0.207 0.000 1.052 149 A CA -0.702 51.481 52.037 0.242 0.000 0.714 149 A CB 0.735 19.813 19.000 0.130 0.000 1.279 149 A HN 0.536 nan 8.150 nan 0.000 0.397 150 I N 1.254 121.900 120.570 0.126 0.000 2.607 150 I HA 0.271 4.441 4.170 -0.000 0.000 0.305 150 I C -0.400 175.690 176.117 -0.044 0.000 0.995 150 I CA -0.985 60.320 61.300 0.008 0.000 1.148 150 I CB 1.394 39.363 38.000 -0.052 0.000 1.323 150 I HN 0.625 nan 8.210 nan 0.000 0.461 151 D N 5.159 125.493 120.400 -0.110 0.000 6.342 151 D HA -0.061 4.579 4.640 -0.000 0.000 0.190 151 D C 0.818 177.083 176.300 -0.058 0.000 1.340 151 D CA 1.221 55.165 54.000 -0.094 0.000 0.816 151 D CB -0.340 40.380 40.800 -0.135 0.000 1.452 151 D HN 1.008 nan 8.370 nan 0.000 0.840 152 G N 2.198 110.979 108.800 -0.032 0.000 2.247 152 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.111 152 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.111 152 G C 0.457 175.358 174.900 0.002 0.000 1.045 152 G CA 0.298 45.387 45.100 -0.017 0.000 0.715 152 G HN 1.147 nan 8.290 nan 0.000 0.485 153 S N -2.599 113.107 115.700 0.009 0.000 3.228 153 S HA 0.059 4.529 4.470 -0.000 0.000 0.352 153 S C 0.807 175.432 174.600 0.042 0.000 0.856 153 S CA 1.719 59.935 58.200 0.027 0.000 1.263 153 S CB -1.292 61.919 63.200 0.017 0.000 0.842 153 S HN 2.289 nan 8.310 nan 0.000 0.446 154 A N 0.346 123.197 122.820 0.052 0.000 2.317 154 A HA 0.844 5.164 4.320 -0.000 0.000 0.327 154 A C 0.552 178.194 177.584 0.096 0.000 1.178 154 A CA -0.328 51.745 52.037 0.059 0.000 0.817 154 A CB 1.289 20.314 19.000 0.040 0.000 1.189 154 A HN 1.714 nan 8.150 nan 0.000 0.489 155 A N 2.533 125.412 122.820 0.098 0.000 3.091 155 A HA 0.556 4.876 4.320 -0.000 0.000 0.264 155 A C 1.015 178.657 177.584 0.097 0.000 1.673 155 A CA 0.312 52.430 52.037 0.135 0.000 1.362 155 A CB -1.412 17.664 19.000 0.126 0.000 1.137 155 A HN 1.977 nan 8.150 nan 0.000 0.617 156 A N 1.461 124.329 122.820 0.080 0.000 2.609 156 A HA 0.112 4.432 4.320 -0.000 0.000 0.235 156 A C 0.527 178.120 177.584 0.015 0.000 1.092 156 A CA 0.042 52.101 52.037 0.037 0.000 0.780 156 A CB -0.085 18.930 19.000 0.025 0.000 1.031 156 A HN 0.674 nan 8.150 nan 0.000 0.515 157 N N 0.191 118.893 118.700 0.003 0.000 2.442 157 N HA 0.447 5.186 4.740 -0.000 0.000 0.265 157 N C 0.575 176.062 175.510 -0.039 0.000 1.138 157 N CA 1.319 54.365 53.050 -0.006 0.000 0.956 157 N CB 0.966 39.453 38.487 -0.000 0.000 1.067 157 N HN 1.190 nan 8.380 nan 0.000 0.474 158 G N 0.661 109.430 108.800 -0.052 0.000 2.321 158 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 158 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 158 G C -0.840 173.975 174.900 -0.142 0.000 1.057 158 G CA -0.578 44.464 45.100 -0.097 0.000 0.849 158 G HN 0.384 nan 8.290 nan 0.000 0.520 159 V N 1.372 121.247 119.914 -0.065 0.000 2.318 159 V HA 0.686 4.806 4.120 -0.000 0.000 0.271 159 V C -0.027 176.095 176.094 0.046 0.000 1.030 159 V CA -0.564 61.731 62.300 -0.009 0.000 0.844 159 V CB 1.112 32.995 31.823 0.101 0.000 1.015 159 V HN 0.247 nan 8.190 nan 0.000 0.460 160 L N 6.262 127.511 121.223 0.043 0.000 2.346 160 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 160 L C -0.182 176.748 176.870 0.099 0.000 1.006 160 L CA -0.023 54.847 54.840 0.050 0.000 0.817 160 L CB 2.047 44.111 42.059 0.008 0.000 1.272 160 L HN 0.846 nan 8.230 nan 0.000 0.421 161 N N 1.049 119.798 118.700 0.081 0.000 2.710 161 N HA 0.543 5.283 4.740 -0.000 0.000 0.257 161 N C -1.546 173.900 175.510 -0.107 0.000 1.140 161 N CA -0.710 52.401 53.050 0.102 0.000 0.953 161 N CB 1.924 40.574 38.487 0.272 0.000 1.664 161 N HN 0.404 nan 8.380 nan 0.000 0.497 162 S N -0.628 114.971 115.700 -0.169 0.000 2.564 162 S HA 0.829 5.298 4.470 -0.000 0.000 0.274 162 S C -1.686 172.747 174.600 -0.279 0.000 1.124 162 S CA -0.921 56.903 58.200 -0.625 0.000 0.869 162 S CB 1.400 64.334 63.200 -0.443 0.000 1.105 162 S HN 0.664 nan 8.310 nan 0.000 0.472 163 W N 0.944 122.319 121.300 0.126 0.000 2.706 163 W HA 0.731 5.391 4.660 -0.000 0.000 0.346 163 W C 0.384 176.981 176.519 0.130 0.000 1.071 163 W CA -0.597 56.837 57.345 0.149 0.000 1.206 163 W CB 0.081 29.643 29.460 0.170 0.000 1.413 163 W HN 0.854 nan 8.180 nan 0.000 0.542 164 T N -1.506 113.227 114.554 0.298 0.000 2.753 164 T HA 0.299 4.649 4.350 -0.000 0.000 0.309 164 T C -0.468 174.419 174.700 0.311 0.000 1.043 164 T CA -0.117 62.100 62.100 0.194 0.000 0.964 164 T CB 0.768 69.701 68.868 0.108 0.000 1.206 164 T HN 0.450 nan 8.240 nan 0.000 0.528 165 D N -0.646 119.862 120.400 0.182 0.000 2.478 165 D HA 0.256 4.896 4.640 -0.000 0.000 0.263 165 D C -0.261 175.983 176.300 -0.093 0.000 1.153 165 D CA -0.506 53.614 54.000 0.199 0.000 1.038 165 D CB 0.717 41.575 40.800 0.097 0.000 1.120 165 D HN 0.645 nan 8.370 nan 0.000 0.564 166 Q N 1.061 120.700 119.800 -0.269 0.000 2.300 166 Q HA 0.031 4.371 4.340 -0.000 0.000 0.262 166 Q C -0.899 174.849 176.000 -0.419 0.000 1.109 166 Q CA -0.408 54.874 55.803 -0.869 0.000 0.905 166 Q CB 0.398 28.863 28.738 -0.455 0.000 1.280 166 Q HN 0.282 nan 8.270 nan 0.000 0.426 167 D N 2.511 122.657 120.400 -0.423 0.000 2.455 167 D HA -0.082 4.558 4.640 -0.000 0.000 0.265 167 D C 0.382 176.567 176.300 -0.192 0.000 1.284 167 D CA 0.389 54.251 54.000 -0.231 0.000 0.944 167 D CB 0.669 41.346 40.800 -0.204 0.000 1.121 167 D HN 0.573 nan 8.370 nan 0.000 0.525 168 S N 3.263 118.881 115.700 -0.135 0.000 2.571 168 S HA -0.160 4.310 4.470 -0.000 0.000 0.245 168 S C 1.341 175.874 174.600 -0.111 0.000 0.976 168 S CA 0.464 58.594 58.200 -0.117 0.000 0.954 168 S CB 0.084 63.238 63.200 -0.077 0.000 0.756 168 S HN 0.352 nan 8.310 nan 0.000 0.535 169 K N 2.419 122.754 120.400 -0.107 0.000 2.118 169 K HA 0.077 4.397 4.320 -0.000 0.000 0.214 169 K C 1.407 177.955 176.600 -0.087 0.000 1.023 169 K CA 1.335 57.569 56.287 -0.088 0.000 0.948 169 K CB -1.006 31.449 32.500 -0.074 0.000 0.851 169 K HN 0.532 nan 8.250 nan 0.000 0.455 170 D N 0.126 120.474 120.400 -0.088 0.000 2.325 170 D HA 0.064 4.704 4.640 -0.000 0.000 0.225 170 D C -0.249 176.012 176.300 -0.064 0.000 1.096 170 D CA 0.105 54.065 54.000 -0.067 0.000 0.844 170 D CB 0.127 40.895 40.800 -0.053 0.000 0.925 170 D HN 0.015 nan 8.370 nan 0.000 0.513 171 S N -1.121 114.512 115.700 -0.112 0.000 3.179 171 S HA -0.256 4.214 4.470 -0.000 0.000 0.318 171 S C 0.970 175.492 174.600 -0.129 0.000 1.261 171 S CA 1.369 59.495 58.200 -0.122 0.000 1.003 171 S CB -2.345 60.849 63.200 -0.011 0.000 1.094 171 S HN 0.865 nan 8.310 nan 0.000 0.661 172 T N -1.677 112.788 114.554 -0.148 0.000 3.018 172 T HA 0.684 5.033 4.350 -0.000 0.000 0.338 172 T C 0.023 174.460 174.700 -0.438 0.000 1.208 172 T CA -0.205 61.828 62.100 -0.112 0.000 0.963 172 T CB 0.539 69.365 68.868 -0.069 0.000 1.697 172 T HN 0.264 nan 8.240 nan 0.000 0.560 173 Y N -1.352 118.659 120.300 -0.481 0.000 2.744 173 Y HA 0.580 5.130 4.550 -0.000 0.000 0.330 173 Y C -0.548 174.797 175.900 -0.926 0.000 1.263 173 Y CA -0.851 56.905 58.100 -0.574 0.000 1.065 173 Y CB 2.057 40.199 38.460 -0.529 0.000 1.306 173 Y HN 1.075 nan 8.280 nan 0.000 0.459 174 S N 0.985 116.497 115.700 -0.314 0.000 2.556 174 S HA 0.694 5.164 4.470 -0.000 0.000 0.280 174 S C -1.135 173.663 174.600 0.330 0.000 1.141 174 S CA -1.021 57.145 58.200 -0.057 0.000 0.883 174 S CB 1.665 64.864 63.200 -0.002 0.000 1.103 174 S HN 0.826 nan 8.310 nan 0.000 0.453 175 M N 0.612 120.531 119.600 0.531 0.000 2.775 175 M HA 0.922 5.402 4.480 -0.000 0.000 0.296 175 M C -1.684 174.874 176.300 0.429 0.000 1.248 175 M CA -0.508 55.105 55.300 0.522 0.000 0.800 175 M CB 2.381 35.397 32.600 0.693 0.000 1.765 175 M HN 0.975 nan 8.290 nan 0.000 0.472 176 S N 0.723 116.646 115.700 0.372 0.000 2.550 176 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 176 S C -0.990 173.751 174.600 0.234 0.000 1.110 176 S CA -0.733 57.653 58.200 0.309 0.000 1.013 176 S CB 0.419 63.882 63.200 0.438 0.000 1.152 176 S HN 0.966 nan 8.310 nan 0.000 0.450 177 S N 1.832 117.680 115.700 0.247 0.000 2.646 177 S HA 0.859 5.329 4.470 -0.000 0.000 0.276 177 S C -0.297 174.542 174.600 0.399 0.000 1.222 177 S CA -0.669 57.739 58.200 0.347 0.000 1.014 177 S CB 1.185 64.677 63.200 0.487 0.000 0.991 177 S HN 0.771 nan 8.310 nan 0.000 0.533 178 T N 2.300 117.026 114.554 0.287 0.000 2.937 178 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 178 T C -0.977 173.612 174.700 -0.185 0.000 0.991 178 T CA -0.520 61.644 62.100 0.107 0.000 0.990 178 T CB 1.078 69.954 68.868 0.012 0.000 0.991 178 T HN 0.523 nan 8.240 nan 0.000 0.440 179 L N 3.749 124.650 121.223 -0.537 0.000 2.305 179 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 179 L C -0.065 176.558 176.870 -0.411 0.000 1.085 179 L CA 0.330 54.658 54.840 -0.854 0.000 0.813 179 L CB 0.919 41.965 42.059 -1.688 0.000 1.157 179 L HN 0.734 nan 8.230 nan 0.000 0.436 180 T N 6.135 120.516 114.554 -0.288 0.000 2.864 180 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 180 T C -0.385 174.244 174.700 -0.119 0.000 1.011 180 T CA -0.421 61.578 62.100 -0.167 0.000 0.975 180 T CB 0.559 69.358 68.868 -0.117 0.000 0.962 180 T HN 0.354 nan 8.240 nan 0.000 0.448 181 L N 2.017 123.190 121.223 -0.083 0.000 2.359 181 L HA 0.664 5.004 4.340 -0.000 0.000 0.256 181 L C 0.711 177.582 176.870 0.001 0.000 1.026 181 L CA -1.315 53.513 54.840 -0.021 0.000 0.828 181 L CB 2.332 44.410 42.059 0.032 0.000 1.406 181 L HN 0.635 nan 8.230 nan 0.000 0.413 182 T N -1.773 112.795 114.554 0.024 0.000 2.860 182 T HA 0.313 4.663 4.350 -0.000 0.000 0.299 182 T C 1.163 175.907 174.700 0.074 0.000 1.045 182 T CA -0.041 62.076 62.100 0.029 0.000 1.071 182 T CB 1.464 70.349 68.868 0.027 0.000 0.985 182 T HN 0.685 nan 8.240 nan 0.000 0.537 183 A N 1.303 124.162 122.820 0.065 0.000 1.978 183 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 183 A C 2.053 179.729 177.584 0.153 0.000 1.170 183 A CA 1.723 53.833 52.037 0.121 0.000 0.636 183 A CB -0.939 18.104 19.000 0.072 0.000 0.810 183 A HN 0.973 nan 8.150 nan 0.000 0.448 184 D N -0.721 119.735 120.400 0.093 0.000 2.123 184 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 184 D C 1.846 178.197 176.300 0.085 0.000 0.992 184 D CA 1.435 55.480 54.000 0.074 0.000 0.833 184 D CB -0.094 40.734 40.800 0.047 0.000 0.954 184 D HN 0.447 nan 8.370 nan 0.000 0.455 185 E N 0.437 120.699 120.200 0.103 0.000 2.076 185 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 185 E C 1.990 178.706 176.600 0.193 0.000 0.979 185 E CA 0.323 56.791 56.400 0.114 0.000 0.807 185 E CB -0.389 29.372 29.700 0.102 0.000 0.761 185 E HN 0.347 nan 8.360 nan 0.000 0.454 186 Y N 1.722 122.095 120.300 0.121 0.000 2.241 186 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 186 Y C 1.874 177.897 175.900 0.206 0.000 1.166 186 Y CA 2.004 60.215 58.100 0.185 0.000 1.203 186 Y CB 0.131 38.622 38.460 0.051 0.000 0.977 186 Y HN 0.019 nan 8.280 nan 0.000 0.529 187 E N -0.079 120.188 120.200 0.112 0.000 2.051 187 E HA 0.002 4.351 4.350 -0.000 0.000 0.189 187 E C 2.368 178.949 176.600 -0.033 0.000 0.979 187 E CA 1.172 57.578 56.400 0.011 0.000 0.803 187 E CB -0.684 29.058 29.700 0.071 0.000 0.761 187 E HN 0.477 nan 8.360 nan 0.000 0.451 188 A N 1.525 124.346 122.820 0.001 0.000 1.829 188 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 188 A C 1.506 179.038 177.584 -0.087 0.000 1.207 188 A CA 1.314 53.334 52.037 -0.029 0.000 0.622 188 A CB -1.260 17.736 19.000 -0.006 0.000 0.846 188 A HN 0.295 nan 8.150 nan 0.000 0.447 189 A N -0.672 122.085 122.820 -0.105 0.000 2.507 189 A HA 0.310 4.630 4.320 -0.000 0.000 0.235 189 A C 0.738 178.085 177.584 -0.396 0.000 1.070 189 A CA 0.526 52.411 52.037 -0.253 0.000 0.768 189 A CB -0.138 18.669 19.000 -0.322 0.000 1.011 189 A HN 0.632 nan 8.150 nan 0.000 0.502 190 N N 0.177 118.613 118.700 -0.440 0.000 2.358 190 N HA 0.097 4.837 4.740 -0.000 0.000 0.209 190 N C 0.992 176.115 175.510 -0.645 0.000 1.033 190 N CA 1.047 53.847 53.050 -0.416 0.000 1.021 190 N CB -0.376 37.956 38.487 -0.257 0.000 1.244 190 N HN 0.607 nan 8.380 nan 0.000 0.523 191 S N -1.249 114.114 115.700 -0.562 0.000 2.655 191 S HA 0.434 4.904 4.470 -0.000 0.000 0.265 191 S C -1.431 172.666 174.600 -0.839 0.000 1.240 191 S CA -0.395 57.468 58.200 -0.563 0.000 0.986 191 S CB 0.049 63.086 63.200 -0.271 0.000 0.985 191 S HN 0.241 nan 8.310 nan 0.000 0.562 192 Y N -0.077 120.032 120.300 -0.319 0.000 2.441 192 Y HA 0.420 4.969 4.550 -0.000 0.000 0.334 192 Y C 0.092 176.090 175.900 0.165 0.000 1.061 192 Y CA -0.756 57.339 58.100 -0.010 0.000 1.032 192 Y CB 2.217 40.713 38.460 0.059 0.000 1.266 192 Y HN 0.535 nan 8.280 nan 0.000 0.441 193 T N 1.307 116.069 114.554 0.347 0.000 2.906 193 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 193 T C -1.540 173.108 174.700 -0.088 0.000 1.075 193 T CA -0.626 61.559 62.100 0.143 0.000 1.005 193 T CB 1.896 70.802 68.868 0.065 0.000 1.136 193 T HN 0.712 nan 8.240 nan 0.000 0.498 194 c N 2.561 121.021 118.600 -0.234 0.000 2.340 194 c HA 0.830 5.400 4.570 -0.000 0.000 0.323 194 c C -0.094 173.860 174.090 -0.226 0.000 1.260 194 c CA -0.333 55.725 56.329 -0.452 0.000 1.464 194 c CB -1.012 41.180 42.510 -0.529 0.000 2.156 194 c HN 1.007 nan 8.230 nan 0.000 0.476 195 A N 4.877 127.580 122.820 -0.194 0.000 2.328 195 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 195 A C 0.004 177.522 177.584 -0.109 0.000 1.347 195 A CA -0.124 51.848 52.037 -0.109 0.000 0.842 195 A CB 0.335 19.299 19.000 -0.059 0.000 1.148 195 A HN 1.486 nan 8.150 nan 0.000 0.499 196 A N 2.554 125.311 122.820 -0.104 0.000 2.290 196 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 196 A C 0.144 177.682 177.584 -0.076 0.000 1.202 196 A CA -0.295 51.677 52.037 -0.108 0.000 0.837 196 A CB 0.347 19.276 19.000 -0.119 0.000 1.139 196 A HN 0.842 nan 8.150 nan 0.000 0.509 197 T N 2.150 116.660 114.554 -0.074 0.000 2.890 197 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 197 T C -0.634 174.063 174.700 -0.006 0.000 0.993 197 T CA -0.339 61.739 62.100 -0.036 0.000 0.979 197 T CB 0.659 69.504 68.868 -0.039 0.000 0.967 197 T HN 0.785 nan 8.240 nan 0.000 0.441 198 H N 1.563 120.561 119.070 -0.120 0.000 2.855 198 H HA 0.423 4.979 4.556 -0.000 0.000 0.363 198 H C -0.088 175.202 175.328 -0.065 0.000 1.185 198 H CA -0.953 55.019 56.048 -0.127 0.000 1.174 198 H CB 1.915 31.586 29.762 -0.152 0.000 1.857 198 H HN 0.510 nan 8.280 nan 0.000 0.565 199 K N 1.743 121.762 120.400 -0.635 0.000 3.319 199 K HA -0.031 4.289 4.320 -0.000 0.000 0.296 199 K C 0.710 177.189 176.600 -0.202 0.000 0.916 199 K CA 0.487 56.539 56.287 -0.392 0.000 1.103 199 K CB -0.285 31.956 32.500 -0.431 0.000 1.142 199 K HN 0.572 nan 8.250 nan 0.000 0.416 200 T N -2.906 111.615 114.554 -0.054 0.000 2.824 200 T HA -0.067 4.283 4.350 -0.000 0.000 0.238 200 T C 1.212 175.922 174.700 0.015 0.000 1.067 200 T CA 0.916 63.043 62.100 0.044 0.000 1.286 200 T CB -0.102 68.830 68.868 0.106 0.000 0.980 200 T HN 0.211 nan 8.240 nan 0.000 0.414 201 S N -0.279 115.427 115.700 0.010 0.000 2.941 201 S HA 0.347 4.817 4.470 -0.000 0.000 0.248 201 S C 0.064 174.661 174.600 -0.004 0.000 0.962 201 S CA 0.103 58.305 58.200 0.003 0.000 1.092 201 S CB -0.490 62.716 63.200 0.011 0.000 1.113 201 S HN 0.709 nan 8.310 nan 0.000 0.512 202 T N 0.885 115.432 114.554 -0.012 0.000 4.194 202 T HA -0.155 4.195 4.350 -0.000 0.000 0.339 202 T C 0.038 174.732 174.700 -0.009 0.000 0.757 202 T CA 1.059 63.150 62.100 -0.015 0.000 1.931 202 T CB -2.803 66.057 68.868 -0.013 0.000 1.886 202 T HN 1.314 nan 8.240 nan 0.000 0.878 203 S N -0.513 115.184 115.700 -0.005 0.000 2.473 203 S HA 0.666 5.136 4.470 -0.000 0.000 0.307 203 S C -3.162 171.435 174.600 -0.004 0.000 1.094 203 S CA -1.828 56.371 58.200 -0.002 0.000 1.070 203 S CB 2.357 65.561 63.200 0.007 0.000 1.019 203 S HN -0.012 nan 8.310 nan 0.000 0.480 204 P HA 0.404 nan 4.420 nan 0.000 0.226 204 P C -0.901 176.388 177.300 -0.019 0.000 1.832 204 P CA -0.497 62.593 63.100 -0.017 0.000 1.092 204 P CB -0.343 31.347 31.700 -0.016 0.000 1.873 205 I N 2.040 122.599 120.570 -0.019 0.000 2.752 205 I HA -0.015 4.155 4.170 -0.000 0.000 0.286 205 I C 0.525 176.620 176.117 -0.037 0.000 1.180 205 I CA 0.777 62.065 61.300 -0.021 0.000 1.404 205 I CB -0.146 37.844 38.000 -0.017 0.000 1.389 205 I HN 0.046 nan 8.210 nan 0.000 0.549 206 V N 6.849 126.745 119.914 -0.031 0.000 2.789 206 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 206 V C -0.143 175.933 176.094 -0.031 0.000 1.073 206 V CA -0.950 61.326 62.300 -0.040 0.000 0.921 206 V CB 2.301 34.107 31.823 -0.029 0.000 1.009 206 V HN 0.645 nan 8.190 nan 0.000 0.426 207 K N 1.693 122.068 120.400 -0.042 0.000 2.422 207 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 207 K C -1.104 175.505 176.600 0.016 0.000 0.933 207 K CA -0.322 55.953 56.287 -0.020 0.000 0.798 207 K CB 2.256 34.730 32.500 -0.044 0.000 1.238 207 K HN 0.868 nan 8.250 nan 0.000 0.428 208 S N 1.551 117.296 115.700 0.075 0.000 2.671 208 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 208 S C -1.483 173.293 174.600 0.294 0.000 1.165 208 S CA -0.958 57.344 58.200 0.170 0.000 0.822 208 S CB 1.173 64.426 63.200 0.088 0.000 1.150 208 S HN 0.613 nan 8.310 nan 0.000 0.479 209 F N -0.519 119.495 119.950 0.106 0.000 2.693 209 F HA 0.752 5.279 4.527 -0.000 0.000 0.309 209 F C -1.760 174.141 175.800 0.168 0.000 1.129 209 F CA -0.710 57.361 58.000 0.119 0.000 0.948 209 F CB 1.352 40.428 39.000 0.128 0.000 1.315 209 F HN 0.605 nan 8.300 nan 0.000 0.447 210 N N 1.717 120.415 118.700 -0.004 0.000 2.533 210 N HA 0.727 5.467 4.740 -0.000 0.000 0.289 210 N C -1.857 173.667 175.510 0.023 0.000 1.103 210 N CA -0.468 52.486 53.050 -0.160 0.000 0.877 210 N CB 1.943 40.362 38.487 -0.113 0.000 1.419 210 N HN 1.102 nan 8.380 nan 0.000 0.517 211 A N 2.923 125.750 122.820 0.011 0.000 2.480 211 A HA 0.212 4.532 4.320 -0.000 0.000 0.302 211 A C -0.885 176.691 177.584 -0.015 0.000 1.151 211 A CA -0.705 51.400 52.037 0.114 0.000 0.907 211 A CB -0.228 18.951 19.000 0.299 0.000 1.487 211 A HN 0.857 nan 8.150 nan 0.000 0.396 212 N N 1.731 120.332 118.700 -0.166 0.000 2.322 212 N HA 0.039 4.779 4.740 -0.000 0.000 0.216 212 N C 0.375 175.853 175.510 -0.053 0.000 1.144 212 N CA -0.254 52.564 53.050 -0.386 0.000 0.830 212 N CB 0.529 38.861 38.487 -0.258 0.000 1.034 212 N HN 0.797 nan 8.380 nan 0.000 0.484 213 E N 1.259 121.533 120.200 0.122 0.000 2.414 213 E HA -0.016 4.334 4.350 -0.000 0.000 0.263 213 E C -0.118 176.665 176.600 0.306 0.000 1.000 213 E CA -0.247 56.260 56.400 0.179 0.000 0.914 213 E CB 0.513 30.309 29.700 0.160 0.000 0.948 213 E HN 0.146 nan 8.360 nan 0.000 0.444 214 C N 0.000 119.421 119.300 0.202 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.128 59.018 0.184 0.000 1.963 214 C CB 0.000 27.821 27.740 0.136 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568