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 2g60_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQAPLT LPVSLGDQAS IScRSSANGN TYLEWYLQKP GQSPALLIYK DATA SEQUENCE VANRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GAHAPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKS 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 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 V N 1.546 121.472 119.914 0.020 0.000 2.479 2 V HA 0.157 4.286 4.120 0.015 0.000 0.281 2 V C 0.320 176.429 176.094 0.025 0.000 1.031 2 V CA -0.351 61.967 62.300 0.030 0.000 1.038 2 V CB 0.550 32.404 31.823 0.051 0.000 0.981 2 V HN 0.416 nan 8.190 nan 0.000 0.478 3 L N 7.274 128.519 121.223 0.036 0.000 2.312 3 L HA 0.552 4.901 4.340 0.015 0.000 0.281 3 L C -0.154 176.748 176.870 0.054 0.000 1.070 3 L CA 0.207 55.075 54.840 0.047 0.000 0.805 3 L CB 1.178 43.265 42.059 0.048 0.000 1.174 3 L HN 0.510 nan 8.230 nan 0.000 0.434 4 M N 4.628 124.267 119.600 0.065 0.000 2.078 4 M HA 0.316 4.805 4.480 0.015 0.000 0.320 4 M C -0.548 175.813 176.300 0.101 0.000 0.969 4 M CA -0.196 55.147 55.300 0.071 0.000 0.929 4 M CB 0.975 33.602 32.600 0.046 0.000 1.504 4 M HN 0.566 nan 8.290 nan 0.000 0.419 5 T N 3.391 118.007 114.554 0.103 0.000 2.743 5 T HA 0.401 4.760 4.350 0.015 0.000 0.292 5 T C -0.006 174.772 174.700 0.129 0.000 0.972 5 T CA -0.323 61.841 62.100 0.106 0.000 0.967 5 T CB 1.250 70.172 68.868 0.089 0.000 0.926 5 T HN 0.511 nan 8.240 nan 0.000 0.459 6 Q N 1.550 121.432 119.800 0.136 0.000 2.274 6 Q HA 0.724 5.073 4.340 0.015 0.000 0.260 6 Q C -1.111 174.972 176.000 0.137 0.000 0.974 6 Q CA -0.778 55.125 55.803 0.167 0.000 0.876 6 Q CB 1.622 30.469 28.738 0.181 0.000 1.297 6 Q HN 0.800 nan 8.270 nan 0.000 0.446 7 A N 4.012 126.920 122.820 0.146 0.000 2.455 7 A HA 0.721 5.050 4.320 0.015 0.000 0.300 7 A C -2.727 174.916 177.584 0.098 0.000 1.040 7 A CA -1.321 50.778 52.037 0.104 0.000 0.697 7 A CB 1.586 20.637 19.000 0.085 0.000 1.265 7 A HN 0.520 nan 8.150 nan 0.000 0.407 8 P HA 0.305 nan 4.420 nan 0.000 0.281 8 P C 0.676 178.014 177.300 0.064 0.000 1.281 8 P CA -0.492 62.643 63.100 0.059 0.000 0.811 8 P CB 1.137 32.862 31.700 0.043 0.000 1.154 9 L N 0.191 121.446 121.223 0.053 0.000 2.109 9 L HA 0.101 4.450 4.340 0.015 0.000 0.207 9 L C 0.468 177.366 176.870 0.046 0.000 1.086 9 L CA 2.150 57.019 54.840 0.047 0.000 0.760 9 L CB -0.647 41.435 42.059 0.039 0.000 0.910 9 L HN 0.329 nan 8.230 nan 0.000 0.437 10 T N 0.859 115.442 114.554 0.048 0.000 2.886 10 T HA 0.507 4.866 4.350 0.015 0.000 0.292 10 T C -1.257 173.477 174.700 0.057 0.000 1.012 10 T CA -0.239 61.895 62.100 0.056 0.000 0.982 10 T CB 2.093 70.990 68.868 0.048 0.000 1.018 10 T HN 0.006 nan 8.240 nan 0.000 0.451 11 L N 5.301 126.565 121.223 0.068 0.000 2.470 11 L HA 0.518 4.866 4.340 0.015 0.000 0.253 11 L C -2.927 173.982 176.870 0.066 0.000 1.163 11 L CA -2.557 52.314 54.840 0.052 0.000 0.932 11 L CB 0.601 42.677 42.059 0.028 0.000 1.213 11 L HN 0.263 nan 8.230 nan 0.000 0.485 12 P HA 0.369 nan 4.420 nan 0.000 0.275 12 P C -1.139 176.197 177.300 0.061 0.000 1.227 12 P CA -0.121 63.038 63.100 0.099 0.000 0.781 12 P CB 1.759 33.534 31.700 0.126 0.000 0.906 13 V N 2.286 122.229 119.914 0.049 0.000 2.969 13 V HA 0.365 4.493 4.120 0.015 0.000 0.304 13 V C -0.641 175.452 176.094 -0.001 0.000 1.192 13 V CA -0.478 61.830 62.300 0.013 0.000 0.962 13 V CB 2.368 34.183 31.823 -0.014 0.000 1.045 13 V HN 0.463 nan 8.190 nan 0.000 0.428 14 S N 5.998 121.691 115.700 -0.012 0.000 2.580 14 S HA 0.532 5.011 4.470 0.015 0.000 0.274 14 S C -0.343 174.233 174.600 -0.040 0.000 1.329 14 S CA -0.498 57.685 58.200 -0.028 0.000 1.036 14 S CB 0.849 64.037 63.200 -0.020 0.000 0.919 14 S HN 0.619 nan 8.310 nan 0.000 0.515 15 L N 2.447 123.640 121.223 -0.049 0.000 2.490 15 L HA 0.249 4.598 4.340 0.015 0.000 0.274 15 L C 1.684 178.526 176.870 -0.046 0.000 1.201 15 L CA 1.481 56.292 54.840 -0.049 0.000 0.869 15 L CB -0.577 41.451 42.059 -0.050 0.000 1.123 15 L HN 1.085 nan 8.230 nan 0.000 0.484 16 G N 2.418 111.187 108.800 -0.052 0.000 2.258 16 G HA2 -0.213 3.756 3.960 0.015 0.000 0.233 16 G HA3 -0.213 3.756 3.960 0.015 0.000 0.233 16 G C 0.353 175.218 174.900 -0.059 0.000 1.006 16 G CA 0.018 45.087 45.100 -0.052 0.000 0.620 16 G HN 0.539 nan 8.290 nan 0.000 0.511 17 D N 1.046 121.411 120.400 -0.058 0.000 2.398 17 D HA 0.520 5.168 4.640 0.015 0.000 0.247 17 D C 0.912 177.162 176.300 -0.084 0.000 1.227 17 D CA 0.067 54.031 54.000 -0.060 0.000 0.980 17 D CB 0.365 41.137 40.800 -0.047 0.000 1.106 17 D HN 0.498 nan 8.370 nan 0.000 0.493 18 Q N -0.563 119.186 119.800 -0.086 0.000 2.205 18 Q HA 0.697 5.046 4.340 0.015 0.000 0.249 18 Q C -0.950 174.982 176.000 -0.113 0.000 0.948 18 Q CA -0.904 54.831 55.803 -0.112 0.000 0.895 18 Q CB 1.917 30.595 28.738 -0.100 0.000 1.249 18 Q HN 0.452 nan 8.270 nan 0.000 0.458 19 A N 0.848 123.578 122.820 -0.150 0.000 2.515 19 A HA 0.671 5.000 4.320 0.015 0.000 0.298 19 A C -1.288 176.188 177.584 -0.180 0.000 1.059 19 A CA -0.531 51.417 52.037 -0.149 0.000 0.698 19 A CB 2.232 21.134 19.000 -0.164 0.000 1.289 19 A HN 0.472 nan 8.150 nan 0.000 0.404 20 S N 0.886 116.498 115.700 -0.147 0.000 2.547 20 S HA 0.790 5.268 4.470 0.015 0.000 0.281 20 S C -1.206 173.316 174.600 -0.129 0.000 1.118 20 S CA -0.449 57.660 58.200 -0.152 0.000 0.947 20 S CB 0.515 63.657 63.200 -0.096 0.000 1.053 20 S HN 0.588 nan 8.310 nan 0.000 0.482 21 I N 3.558 124.028 120.570 -0.168 0.000 2.498 21 I HA 0.448 4.627 4.170 0.015 0.000 0.290 21 I C -0.097 176.057 176.117 0.061 0.000 1.032 21 I CA -0.607 60.653 61.300 -0.067 0.000 1.073 21 I CB 2.382 40.298 38.000 -0.139 0.000 1.251 21 I HN 0.686 nan 8.210 nan 0.000 0.426 22 S N 4.664 120.475 115.700 0.186 0.000 2.621 22 S HA 0.743 5.221 4.470 0.015 0.000 0.302 22 S C -0.881 173.952 174.600 0.388 0.000 1.093 22 S CA -0.652 57.714 58.200 0.277 0.000 1.017 22 S CB 2.129 65.424 63.200 0.157 0.000 1.077 22 S HN 0.783 nan 8.310 nan 0.000 0.517 23 c N 2.152 121.005 118.600 0.422 0.000 2.608 23 c HA 0.800 5.379 4.570 0.015 0.000 0.325 23 c C -0.774 173.496 174.090 0.299 0.000 1.147 23 c CA -0.421 56.103 56.329 0.324 0.000 1.359 23 c CB 0.904 43.546 42.510 0.220 0.000 1.912 23 c HN 1.151 nan 8.230 nan 0.000 0.466 24 R N 3.554 124.180 120.500 0.209 0.000 2.513 24 R HA 0.640 4.989 4.340 0.015 0.000 0.301 24 R C -0.141 176.256 176.300 0.163 0.000 0.968 24 R CA 0.010 56.216 56.100 0.177 0.000 0.872 24 R CB 1.683 32.047 30.300 0.107 0.000 1.177 24 R HN 0.935 nan 8.270 nan 0.000 0.444 25 S N 1.715 117.534 115.700 0.198 0.000 2.586 25 S HA 0.103 4.582 4.470 0.015 0.000 0.274 25 S C 1.025 175.684 174.600 0.098 0.000 1.281 25 S CA -0.340 57.945 58.200 0.142 0.000 1.035 25 S CB 1.759 65.062 63.200 0.172 0.000 0.962 25 S HN 0.734 nan 8.310 nan 0.000 0.512 26 S N 0.977 116.721 115.700 0.072 0.000 2.489 26 S HA 0.190 4.669 4.470 0.015 0.000 0.228 26 S C 1.205 175.832 174.600 0.045 0.000 0.995 26 S CA 0.253 58.485 58.200 0.052 0.000 0.934 26 S CB -0.351 62.873 63.200 0.041 0.000 0.771 26 S HN 1.062 nan 8.310 nan 0.000 0.522 27 A N 2.434 125.331 122.820 0.129 0.000 1.937 27 A HA 0.234 4.562 4.320 0.015 0.000 0.198 27 A C 1.467 179.095 177.584 0.073 0.000 1.635 27 A CA 0.354 52.452 52.037 0.100 0.000 1.111 27 A CB -0.477 18.579 19.000 0.094 0.000 1.165 27 A HN 0.581 nan 8.150 nan 0.000 0.460 28 N N 0.339 119.086 118.700 0.079 0.000 2.501 28 N HA 0.268 5.017 4.740 0.015 0.000 0.195 28 N C 1.061 176.587 175.510 0.027 0.000 1.213 28 N CA 1.233 54.319 53.050 0.059 0.000 0.864 28 N CB -0.191 38.346 38.487 0.083 0.000 0.999 28 N HN 0.987 nan 8.380 nan 0.000 0.454 29 G N -0.911 107.899 108.800 0.017 0.000 2.184 29 G HA2 -0.328 3.641 3.960 0.015 0.000 0.264 29 G HA3 -0.328 3.641 3.960 0.015 0.000 0.264 29 G C -0.363 174.499 174.900 -0.063 0.000 0.975 29 G CA 0.119 45.214 45.100 -0.009 0.000 0.642 29 G HN 0.584 nan 8.290 nan 0.000 0.536 30 N N 0.077 118.698 118.700 -0.131 0.000 2.487 30 N HA 0.528 5.277 4.740 0.015 0.000 0.292 30 N C -0.684 174.573 175.510 -0.421 0.000 1.108 30 N CA -0.088 52.761 53.050 -0.334 0.000 0.956 30 N CB 0.824 38.960 38.487 -0.586 0.000 1.176 30 N HN 0.046 nan 8.380 nan 0.000 0.484 31 T N 2.392 116.692 114.554 -0.424 0.000 2.821 31 T HA 0.211 4.570 4.350 0.015 0.000 0.307 31 T C -0.776 173.676 174.700 -0.414 0.000 1.034 31 T CA -0.301 61.617 62.100 -0.302 0.000 0.953 31 T CB -0.060 68.759 68.868 -0.080 0.000 0.968 31 T HN 0.315 nan 8.240 nan 0.000 0.462 32 Y N 3.441 123.633 120.300 -0.179 0.000 2.736 32 Y HA 0.427 4.985 4.550 0.014 0.000 0.339 32 Y C 0.122 175.857 175.900 -0.276 0.000 1.301 32 Y CA -0.914 57.072 58.100 -0.191 0.000 1.676 32 Y CB -0.124 38.197 38.460 -0.231 0.000 1.725 32 Y HN 0.472 nan 8.280 nan 0.000 0.466 33 L N 2.073 123.172 121.223 -0.206 0.000 2.282 33 L HA 0.527 4.876 4.340 0.015 0.000 0.288 33 L C -0.623 176.122 176.870 -0.209 0.000 1.033 33 L CA -0.149 54.462 54.840 -0.383 0.000 0.807 33 L CB 1.051 42.632 42.059 -0.797 0.000 1.209 33 L HN 0.362 nan 8.230 nan 0.000 0.423 34 E N 3.022 123.114 120.200 -0.180 0.000 2.378 34 E HA 0.516 4.875 4.350 0.015 0.000 0.265 34 E C -1.900 174.504 176.600 -0.327 0.000 0.932 34 E CA -0.432 55.884 56.400 -0.139 0.000 0.795 34 E CB 1.633 31.299 29.700 -0.056 0.000 1.296 34 E HN 0.459 nan 8.360 nan 0.000 0.438 35 W N 0.593 121.764 121.300 -0.215 0.000 2.883 35 W HA 0.490 5.159 4.660 0.015 0.000 0.335 35 W C -1.214 175.090 176.519 -0.357 0.000 1.083 35 W CA -0.366 56.937 57.345 -0.071 0.000 1.233 35 W CB 1.152 30.644 29.460 0.053 0.000 1.412 35 W HN 0.408 nan 8.180 nan 0.000 0.490 36 Y N 2.777 123.328 120.300 0.420 0.000 2.499 36 Y HA 0.637 5.195 4.550 0.014 0.000 0.347 36 Y C -0.658 175.370 175.900 0.214 0.000 0.987 36 Y CA -1.371 56.875 58.100 0.243 0.000 1.044 36 Y CB 1.911 40.471 38.460 0.167 0.000 1.245 36 Y HN 0.172 nan 8.280 nan 0.000 0.461 37 L N 2.849 124.179 121.223 0.178 0.000 2.333 37 L HA 0.550 4.899 4.340 0.015 0.000 0.280 37 L C -1.004 175.844 176.870 -0.038 0.000 1.004 37 L CA -0.733 54.031 54.840 -0.127 0.000 0.820 37 L CB 1.771 43.635 42.059 -0.326 0.000 1.247 37 L HN 0.691 nan 8.230 nan 0.000 0.416 38 Q N 4.097 123.878 119.800 -0.032 0.000 2.431 38 Q HA 0.400 4.748 4.340 0.015 0.000 0.249 38 Q C -1.136 174.839 176.000 -0.042 0.000 1.025 38 Q CA -0.121 55.688 55.803 0.010 0.000 0.835 38 Q CB 0.685 29.494 28.738 0.117 0.000 1.207 38 Q HN 0.600 nan 8.270 nan 0.000 0.490 39 K N 4.573 124.945 120.400 -0.045 0.000 2.144 39 K HA 0.393 4.722 4.320 0.015 0.000 0.270 39 K C -2.226 174.365 176.600 -0.014 0.000 1.005 39 K CA -1.971 54.294 56.287 -0.036 0.000 0.932 39 K CB 0.646 33.129 32.500 -0.028 0.000 1.021 39 K HN 0.538 nan 8.250 nan 0.000 0.462 40 P HA -0.100 nan 4.420 nan 0.000 0.264 40 P C 0.447 177.745 177.300 -0.004 0.000 1.183 40 P CA 0.647 63.748 63.100 0.002 0.000 0.763 40 P CB 0.437 32.142 31.700 0.009 0.000 0.807 41 G N 1.662 110.460 108.800 -0.004 0.000 2.166 41 G HA2 -0.242 3.727 3.960 0.015 0.000 0.260 41 G HA3 -0.242 3.727 3.960 0.015 0.000 0.260 41 G C 0.011 174.903 174.900 -0.014 0.000 0.986 41 G CA 0.163 45.257 45.100 -0.009 0.000 0.683 41 G HN 0.669 nan 8.290 nan 0.000 0.527 42 Q N -0.872 118.917 119.800 -0.017 0.000 2.587 42 Q HA 0.669 5.018 4.340 0.015 0.000 0.293 42 Q C -0.375 175.607 176.000 -0.031 0.000 1.083 42 Q CA -0.740 55.051 55.803 -0.020 0.000 0.792 42 Q CB 1.625 30.354 28.738 -0.015 0.000 1.484 42 Q HN 0.166 nan 8.270 nan 0.000 0.446 43 S N 1.363 117.042 115.700 -0.034 0.000 2.617 43 S HA 0.391 4.869 4.470 0.015 0.000 0.269 43 S C -2.282 172.289 174.600 -0.049 0.000 1.292 43 S CA -0.931 57.236 58.200 -0.054 0.000 1.010 43 S CB 0.476 63.645 63.200 -0.051 0.000 0.944 43 S HN 0.297 nan 8.310 nan 0.000 0.536 44 P HA 0.280 nan 4.420 nan 0.000 0.268 44 P C -1.520 175.798 177.300 0.029 0.000 1.208 44 P CA -0.101 62.972 63.100 -0.044 0.000 0.777 44 P CB 0.399 31.994 31.700 -0.174 0.000 0.875 45 A N 2.428 125.317 122.820 0.115 0.000 2.374 45 A HA 0.516 4.844 4.320 0.015 0.000 0.305 45 A C -0.967 176.722 177.584 0.175 0.000 1.053 45 A CA -0.719 51.390 52.037 0.120 0.000 0.726 45 A CB 0.635 19.669 19.000 0.058 0.000 1.229 45 A HN 0.536 nan 8.150 nan 0.000 0.431 46 L N 2.821 124.095 121.223 0.084 0.000 2.455 46 L HA 0.304 4.653 4.340 0.015 0.000 0.272 46 L C 0.282 177.091 176.870 -0.101 0.000 1.174 46 L CA 0.543 55.256 54.840 -0.212 0.000 0.869 46 L CB 0.112 41.884 42.059 -0.478 0.000 1.130 46 L HN 0.781 nan 8.230 nan 0.000 0.474 47 L N 4.880 126.025 121.223 -0.131 0.000 2.519 47 L HA 0.333 4.682 4.340 0.015 0.000 0.194 47 L C -0.105 176.815 176.870 0.085 0.000 1.072 47 L CA -0.057 54.767 54.840 -0.026 0.000 0.845 47 L CB 0.150 42.171 42.059 -0.064 0.000 1.138 47 L HN 0.430 nan 8.230 nan 0.000 0.487 48 I N -0.280 120.339 120.570 0.082 0.000 2.686 48 I HA 0.310 4.488 4.170 0.015 0.000 0.295 48 I C -1.127 175.057 176.117 0.112 0.000 1.114 48 I CA -0.658 60.719 61.300 0.127 0.000 1.038 48 I CB 1.849 39.999 38.000 0.250 0.000 1.238 48 I HN 0.040 nan 8.210 nan 0.000 0.420 49 Y N 1.863 122.189 120.300 0.043 0.000 2.605 49 Y HA 0.586 5.145 4.550 0.014 0.000 0.343 49 Y C 0.251 176.175 175.900 0.040 0.000 1.036 49 Y CA -1.577 56.529 58.100 0.010 0.000 1.065 49 Y CB 1.154 39.616 38.460 0.002 0.000 1.288 49 Y HN 0.558 nan 8.280 nan 0.000 0.481 50 K N 1.981 122.441 120.400 0.101 0.000 3.278 50 K HA -0.239 4.089 4.320 0.015 0.000 0.270 50 K C 0.204 176.757 176.600 -0.078 0.000 0.955 50 K CA 0.896 57.167 56.287 -0.027 0.000 0.723 50 K CB -1.331 31.173 32.500 0.006 0.000 1.382 50 K HN 0.871 nan 8.250 nan 0.000 0.461 51 V N -4.226 115.667 119.914 -0.034 0.000 0.449 51 V HA -0.451 3.678 4.120 0.015 0.000 0.092 51 V C 1.010 177.174 176.094 0.116 0.000 2.531 51 V CA 2.527 64.872 62.300 0.075 0.000 3.708 51 V CB -1.384 30.518 31.823 0.130 0.000 0.981 51 V HN 0.816 nan 8.190 nan 0.000 1.031 52 A N -0.802 122.016 122.820 -0.004 0.000 2.661 52 A HA 0.389 4.718 4.320 0.015 0.000 0.278 52 A C 0.159 177.678 177.584 -0.109 0.000 1.090 52 A CA 0.115 52.143 52.037 -0.015 0.000 0.969 52 A CB 0.184 19.187 19.000 0.005 0.000 1.240 52 A HN 0.603 nan 8.150 nan 0.000 0.578 53 N N 1.307 119.834 118.700 -0.289 0.000 2.422 53 N HA 0.200 4.949 4.740 0.015 0.000 0.266 53 N C -0.511 174.798 175.510 -0.334 0.000 1.007 53 N CA -0.313 52.478 53.050 -0.432 0.000 0.941 53 N CB 1.525 39.451 38.487 -0.935 0.000 1.115 53 N HN 0.334 nan 8.380 nan 0.000 0.492 54 R N 2.043 122.498 120.500 -0.075 0.000 2.389 54 R HA 0.123 4.472 4.340 0.015 0.000 0.295 54 R C -0.343 176.098 176.300 0.235 0.000 1.075 54 R CA -0.430 55.715 56.100 0.075 0.000 1.005 54 R CB 0.379 30.725 30.300 0.076 0.000 0.987 54 R HN 0.365 nan 8.270 nan 0.000 0.452 55 F N 3.026 123.072 119.950 0.160 0.000 2.471 55 F HA 0.060 4.596 4.527 0.014 0.000 0.353 55 F C 0.416 176.284 175.800 0.113 0.000 1.113 55 F CA 0.122 58.256 58.000 0.223 0.000 1.262 55 F CB 0.993 40.078 39.000 0.142 0.000 1.146 55 F HN 0.452 nan 8.300 nan 0.000 0.578 56 S N 3.706 119.057 115.700 -0.582 0.000 2.563 56 S HA 0.363 4.842 4.470 0.015 0.000 0.294 56 S C 1.053 175.303 174.600 -0.584 0.000 1.279 56 S CA 0.839 58.716 58.200 -0.538 0.000 1.069 56 S CB -0.409 62.494 63.200 -0.494 0.000 0.828 56 S HN 1.756 nan 8.310 nan 0.000 0.497 57 G N 2.798 111.445 108.800 -0.255 0.000 2.195 57 G HA2 -0.226 3.743 3.960 0.015 0.000 0.246 57 G HA3 -0.226 3.743 3.960 0.015 0.000 0.246 57 G C 0.072 174.936 174.900 -0.061 0.000 0.984 57 G CA 0.015 45.022 45.100 -0.155 0.000 0.633 57 G HN 1.064 nan 8.290 nan 0.000 0.525 58 V N 3.819 123.713 119.914 -0.034 0.000 2.488 58 V HA 0.408 4.537 4.120 0.015 0.000 0.277 58 V C -1.102 175.050 176.094 0.097 0.000 1.046 58 V CA -1.287 61.024 62.300 0.019 0.000 0.986 58 V CB 1.107 32.945 31.823 0.025 0.000 0.989 58 V HN 0.245 nan 8.190 nan 0.000 0.475 59 P HA -0.016 nan 4.420 nan 0.000 0.266 59 P C 0.542 177.991 177.300 0.248 0.000 1.193 59 P CA 0.063 63.295 63.100 0.221 0.000 0.770 59 P CB 0.544 32.410 31.700 0.277 0.000 0.836 60 D N 3.791 124.265 120.400 0.123 0.000 2.351 60 D HA -0.189 4.460 4.640 0.015 0.000 0.216 60 D C 1.257 177.583 176.300 0.043 0.000 0.968 60 D CA 0.689 54.737 54.000 0.079 0.000 0.899 60 D CB -0.162 40.658 40.800 0.034 0.000 0.907 60 D HN 0.477 nan 8.370 nan 0.000 0.514 61 R N 0.075 120.579 120.500 0.006 0.000 2.316 61 R HA 0.008 4.357 4.340 0.015 0.000 0.202 61 R C -0.163 175.955 176.300 -0.305 0.000 1.029 61 R CA -0.033 55.971 56.100 -0.160 0.000 1.018 61 R CB -0.624 29.535 30.300 -0.234 0.000 0.888 61 R HN 0.040 nan 8.270 nan 0.000 0.471 62 F N 1.912 121.837 119.950 -0.041 0.000 2.408 62 F HA 0.312 4.847 4.527 0.014 0.000 0.344 62 F C 0.417 176.174 175.800 -0.073 0.000 1.112 62 F CA -0.291 57.669 58.000 -0.067 0.000 1.096 62 F CB 1.792 40.779 39.000 -0.022 0.000 1.129 62 F HN 0.062 nan 8.300 nan 0.000 0.486 63 S N 1.360 117.079 115.700 0.032 0.000 2.579 63 S HA 0.933 5.412 4.470 0.015 0.000 0.272 63 S C -0.761 173.804 174.600 -0.058 0.000 1.141 63 S CA -0.877 57.322 58.200 -0.001 0.000 0.843 63 S CB 1.771 64.954 63.200 -0.028 0.000 1.122 63 S HN 0.928 nan 8.310 nan 0.000 0.468 64 G N 0.231 109.022 108.800 -0.015 0.000 2.563 64 G HA2 0.775 4.744 3.960 0.015 0.000 0.302 64 G HA3 0.775 4.744 3.960 0.015 0.000 0.302 64 G C -0.779 174.170 174.900 0.082 0.000 1.301 64 G CA -0.410 44.700 45.100 0.015 0.000 0.965 64 G HN 1.618 nan 8.290 nan 0.000 0.480 65 S N -0.887 114.898 115.700 0.141 0.000 2.656 65 S HA 0.973 5.452 4.470 0.015 0.000 0.273 65 S C -0.061 174.666 174.600 0.211 0.000 1.168 65 S CA -0.010 58.268 58.200 0.130 0.000 0.817 65 S CB 1.681 64.911 63.200 0.050 0.000 1.146 65 S HN 2.638 nan 8.310 nan 0.000 0.475 66 G N -0.133 108.735 108.800 0.114 0.000 2.354 66 G HA2 0.484 4.452 3.960 0.015 0.000 0.582 66 G HA3 0.484 4.452 3.960 0.015 0.000 0.582 66 G C -0.693 174.142 174.900 -0.107 0.000 1.316 66 G CA 0.090 45.165 45.100 -0.041 0.000 0.995 66 G HN 2.327 nan 8.290 nan 0.000 0.573 67 S N -1.595 113.808 115.700 -0.495 0.000 2.611 67 S HA 0.917 5.396 4.470 0.015 0.000 0.268 67 S C 1.161 175.497 174.600 -0.439 0.000 1.156 67 S CA 0.666 58.709 58.200 -0.262 0.000 0.817 67 S CB 1.217 64.365 63.200 -0.087 0.000 1.122 67 S HN 2.995 nan 8.310 nan 0.000 0.466 68 G N 1.655 110.415 108.800 -0.067 0.000 2.815 68 G HA2 -0.389 3.580 3.960 0.015 0.000 0.326 68 G HA3 -0.389 3.580 3.960 0.015 0.000 0.326 68 G C 0.928 175.860 174.900 0.054 0.000 1.191 68 G CA 1.968 47.067 45.100 -0.003 0.000 0.965 68 G HN 2.323 nan 8.290 nan 0.000 0.564 69 T N -2.278 112.209 114.554 -0.112 0.000 3.040 69 T HA 0.485 4.843 4.350 0.015 0.000 0.266 69 T C -0.012 174.602 174.700 -0.142 0.000 1.005 69 T CA 1.125 63.238 62.100 0.022 0.000 0.906 69 T CB 0.749 69.640 68.868 0.039 0.000 1.082 69 T HN 0.611 nan 8.240 nan 0.000 0.531 70 D N 0.328 120.353 120.400 -0.626 0.000 2.593 70 D HA 0.585 5.234 4.640 0.015 0.000 0.251 70 D C -1.460 174.375 176.300 -0.775 0.000 1.140 70 D CA -0.628 53.098 54.000 -0.458 0.000 0.855 70 D CB 0.966 41.626 40.800 -0.234 0.000 1.267 70 D HN 0.188 nan 8.370 nan 0.000 0.532 71 F N 0.957 120.991 119.950 0.140 0.000 2.599 71 F HA 0.610 5.145 4.527 0.014 0.000 0.311 71 F C 0.243 176.242 175.800 0.330 0.000 1.076 71 F CA -0.702 57.434 58.000 0.227 0.000 0.937 71 F CB 2.692 41.838 39.000 0.244 0.000 1.282 71 F HN -0.009 nan 8.300 nan 0.000 0.460 72 T N 3.215 118.036 114.554 0.445 0.000 2.916 72 T HA 0.460 4.819 4.350 0.015 0.000 0.298 72 T C -1.474 173.172 174.700 -0.090 0.000 1.031 72 T CA -0.579 61.642 62.100 0.201 0.000 0.993 72 T CB 1.774 70.674 68.868 0.052 0.000 1.045 72 T HN 0.490 nan 8.240 nan 0.000 0.454 73 L N 2.982 123.856 121.223 -0.581 0.000 2.296 73 L HA 0.592 4.941 4.340 0.015 0.000 0.286 73 L C -0.586 175.993 176.870 -0.484 0.000 1.023 73 L CA -0.743 53.556 54.840 -0.901 0.000 0.812 73 L CB 1.098 42.153 42.059 -1.673 0.000 1.223 73 L HN 0.349 nan 8.230 nan 0.000 0.421 74 K N 5.930 126.132 120.400 -0.329 0.000 2.206 74 K HA 0.554 4.882 4.320 0.015 0.000 0.264 74 K C -0.967 175.449 176.600 -0.306 0.000 0.967 74 K CA -0.544 55.587 56.287 -0.259 0.000 0.844 74 K CB 1.924 34.319 32.500 -0.174 0.000 1.099 74 K HN 0.572 nan 8.250 nan 0.000 0.441 75 I N 2.791 123.150 120.570 -0.352 0.000 2.411 75 I HA 0.111 4.290 4.170 0.015 0.000 0.284 75 I C 0.463 176.369 176.117 -0.352 0.000 1.012 75 I CA -0.648 60.350 61.300 -0.504 0.000 1.119 75 I CB 1.797 39.462 38.000 -0.558 0.000 1.261 75 I HN 0.505 nan 8.210 nan 0.000 0.448 76 S N 4.978 120.486 115.700 -0.320 0.000 2.646 76 S HA 0.530 5.009 4.470 0.015 0.000 0.276 76 S C 0.411 174.888 174.600 -0.204 0.000 1.222 76 S CA -0.637 57.437 58.200 -0.211 0.000 1.014 76 S CB 1.224 64.329 63.200 -0.157 0.000 0.991 76 S HN 0.612 nan 8.310 nan 0.000 0.533 77 R N 0.114 120.529 120.500 -0.142 0.000 3.109 77 R HA -0.100 4.249 4.340 0.015 0.000 0.241 77 R C -0.349 175.876 176.300 -0.125 0.000 0.882 77 R CA 0.376 56.408 56.100 -0.113 0.000 0.604 77 R CB -2.911 27.336 30.300 -0.088 0.000 1.040 77 R HN 0.575 nan 8.270 nan 0.000 0.480 78 V N 0.822 120.654 119.914 -0.136 0.000 2.726 78 V HA -0.174 3.955 4.120 0.015 0.000 0.304 78 V C 1.275 177.328 176.094 -0.068 0.000 1.115 78 V CA 1.045 63.273 62.300 -0.120 0.000 1.264 78 V CB 0.229 31.994 31.823 -0.095 0.000 0.867 78 V HN 0.400 nan 8.190 nan 0.000 0.498 79 E N 2.561 122.738 120.200 -0.039 0.000 2.263 79 E HA 0.614 4.972 4.350 0.015 0.000 0.264 79 E C 0.911 177.517 176.600 0.010 0.000 0.923 79 E CA -0.297 56.097 56.400 -0.011 0.000 0.802 79 E CB 1.735 31.439 29.700 0.007 0.000 1.228 79 E HN 0.632 nan 8.360 nan 0.000 0.417 80 A N 1.571 124.390 122.820 -0.003 0.000 1.978 80 A HA -0.218 4.111 4.320 0.015 0.000 0.220 80 A C 1.499 179.094 177.584 0.019 0.000 1.170 80 A CA 1.619 53.652 52.037 -0.007 0.000 0.636 80 A CB -0.493 18.488 19.000 -0.032 0.000 0.810 80 A HN 0.598 nan 8.150 nan 0.000 0.448 81 E N 0.730 120.952 120.200 0.037 0.000 2.472 81 E HA -0.076 4.283 4.350 0.015 0.000 0.200 81 E C 0.563 177.227 176.600 0.106 0.000 1.046 81 E CA 0.896 57.329 56.400 0.055 0.000 0.871 81 E CB -0.178 29.556 29.700 0.058 0.000 0.806 81 E HN 0.543 nan 8.360 nan 0.000 0.533 82 D N -0.044 120.444 120.400 0.147 0.000 2.349 82 D HA 0.022 4.671 4.640 0.015 0.000 0.224 82 D C 0.284 176.745 176.300 0.268 0.000 1.029 82 D CA 0.103 54.267 54.000 0.273 0.000 0.879 82 D CB 0.057 41.019 40.800 0.270 0.000 0.906 82 D HN 0.210 nan 8.370 nan 0.000 0.528 83 L N 0.297 121.606 121.223 0.143 0.000 2.483 83 L HA 0.321 4.670 4.340 0.015 0.000 0.276 83 L C 1.343 178.249 176.870 0.061 0.000 1.213 83 L CA 0.606 55.512 54.840 0.109 0.000 0.843 83 L CB 0.480 42.561 42.059 0.036 0.000 1.107 83 L HN 0.165 nan 8.230 nan 0.000 0.487 84 G N 1.605 110.438 108.800 0.055 0.000 2.325 84 G HA2 0.111 4.080 3.960 0.015 0.000 0.285 84 G HA3 0.111 4.080 3.960 0.015 0.000 0.285 84 G C -1.744 173.126 174.900 -0.050 0.000 1.303 84 G CA -0.868 44.212 45.100 -0.033 0.000 0.970 84 G HN 0.391 nan 8.290 nan 0.000 0.490 85 V N 0.806 120.655 119.914 -0.108 0.000 2.370 85 V HA 0.581 4.710 4.120 0.015 0.000 0.283 85 V C -0.758 175.204 176.094 -0.220 0.000 1.023 85 V CA -0.600 61.631 62.300 -0.115 0.000 0.857 85 V CB 0.945 32.714 31.823 -0.090 0.000 0.985 85 V HN 0.576 nan 8.190 nan 0.000 0.443 86 Y N 4.075 124.359 120.300 -0.027 0.000 2.323 86 Y HA 0.609 5.168 4.550 0.014 0.000 0.331 86 Y C -0.368 175.574 175.900 0.070 0.000 1.092 86 Y CA -0.329 57.863 58.100 0.152 0.000 1.150 86 Y CB 1.318 39.912 38.460 0.223 0.000 1.200 86 Y HN 0.532 nan 8.280 nan 0.000 0.472 87 Y N 1.535 122.131 120.300 0.492 0.000 2.425 87 Y HA 0.474 5.032 4.550 0.015 0.000 0.344 87 Y C 0.067 176.188 175.900 0.369 0.000 0.969 87 Y CA -1.387 56.965 58.100 0.421 0.000 1.052 87 Y CB 1.237 39.912 38.460 0.357 0.000 1.215 87 Y HN 0.737 nan 8.280 nan 0.000 0.451 88 c N 1.189 119.877 118.600 0.147 0.000 2.403 88 c HA 0.815 5.394 4.570 0.015 0.000 0.361 88 c C -0.594 173.536 174.090 0.065 0.000 1.274 88 c CA -1.119 54.909 56.329 -0.502 0.000 2.433 88 c CB 0.507 42.406 42.510 -1.018 0.000 2.323 88 c HN 0.809 nan 8.230 nan 0.000 0.614 89 F N 1.613 121.372 119.950 -0.318 0.000 2.635 89 F HA 0.520 5.056 4.527 0.015 0.000 0.314 89 F C -1.198 174.366 175.800 -0.393 0.000 1.119 89 F CA -0.441 57.346 58.000 -0.355 0.000 1.000 89 F CB 1.463 40.255 39.000 -0.346 0.000 1.278 89 F HN 0.853 nan 8.300 nan 0.000 0.446 90 Q N 3.761 122.981 119.800 -0.966 0.000 2.333 90 Q HA 0.651 5.000 4.340 0.015 0.000 0.265 90 Q C -0.341 174.923 176.000 -1.226 0.000 0.989 90 Q CA -0.585 54.738 55.803 -0.801 0.000 0.842 90 Q CB 1.813 30.270 28.738 -0.468 0.000 1.262 90 Q HN 0.855 nan 8.270 nan 0.000 0.451 91 G N 1.568 109.809 108.800 -0.932 0.000 3.805 91 G HA2 0.414 4.383 3.960 0.015 0.000 0.290 91 G HA3 0.414 4.383 3.960 0.015 0.000 0.290 91 G C 0.513 174.942 174.900 -0.785 0.000 1.077 91 G CA 0.147 44.492 45.100 -1.260 0.000 0.852 91 G HN 0.753 nan 8.290 nan 0.000 0.531 92 A N 0.261 122.850 122.820 -0.387 0.000 1.871 92 A HA 0.279 4.608 4.320 0.015 0.000 0.211 92 A C 0.838 178.263 177.584 -0.265 0.000 1.207 92 A CA 0.498 52.364 52.037 -0.285 0.000 0.620 92 A CB 0.017 18.715 19.000 -0.504 0.000 0.860 92 A HN 0.332 nan 8.150 nan 0.000 0.450 93 H N -0.606 118.551 119.070 0.145 0.000 2.505 93 H HA 0.613 5.178 4.556 0.015 0.000 0.338 93 H C -0.188 175.165 175.328 0.041 0.000 1.057 93 H CA -0.615 55.492 56.048 0.098 0.000 1.202 93 H CB 1.178 30.956 29.762 0.027 0.000 1.466 93 H HN 0.365 nan 8.280 nan 0.000 0.499 94 A N 5.397 128.206 122.820 -0.019 0.000 2.440 94 A HA 0.317 4.646 4.320 0.015 0.000 0.251 94 A C -1.710 175.800 177.584 -0.124 0.000 1.089 94 A CA -1.049 50.812 52.037 -0.292 0.000 0.779 94 A CB -0.284 18.527 19.000 -0.315 0.000 1.022 94 A HN 0.494 nan 8.150 nan 0.000 0.492 95 P HA 0.276 nan 4.420 nan 0.000 0.280 95 P C -1.103 176.109 177.300 -0.147 0.000 1.244 95 P CA -0.150 62.828 63.100 -0.203 0.000 0.784 95 P CB 0.373 32.013 31.700 -0.100 0.000 0.913 96 Y N 1.066 121.284 120.300 -0.137 0.000 2.480 96 Y HA 0.316 4.875 4.550 0.015 0.000 0.338 96 Y C 1.584 177.305 175.900 -0.298 0.000 1.220 96 Y CA 0.010 57.905 58.100 -0.342 0.000 1.430 96 Y CB 0.036 38.254 38.460 -0.403 0.000 1.311 96 Y HN 0.385 nan 8.280 nan 0.000 0.575 97 T N -0.418 113.949 114.554 -0.311 0.000 2.903 97 T HA 0.731 5.090 4.350 0.015 0.000 0.299 97 T C -1.046 173.529 174.700 -0.208 0.000 1.093 97 T CA -0.959 61.067 62.100 -0.124 0.000 1.002 97 T CB 1.269 70.119 68.868 -0.031 0.000 1.127 97 T HN 0.212 nan 8.240 nan 0.000 0.488 98 F N 0.560 120.595 119.950 0.141 0.000 2.432 98 F HA 0.685 5.221 4.527 0.015 0.000 0.329 98 F C 1.404 177.304 175.800 0.167 0.000 1.076 98 F CA -0.369 57.756 58.000 0.207 0.000 1.018 98 F CB 1.378 40.476 39.000 0.163 0.000 1.201 98 F HN 1.010 nan 8.300 nan 0.000 0.489 99 G N 0.175 109.224 108.800 0.415 0.000 2.684 99 G HA2 0.341 4.309 3.960 0.015 0.000 0.255 99 G HA3 0.341 4.309 3.960 0.015 0.000 0.255 99 G C 1.007 176.142 174.900 0.391 0.000 1.219 99 G CA -0.218 45.064 45.100 0.304 0.000 0.901 99 G HN 0.932 nan 8.290 nan 0.000 0.548 100 G N -1.418 107.534 108.800 0.254 0.000 2.598 100 G HA2 0.468 4.437 3.960 0.015 0.000 0.215 100 G HA3 0.468 4.437 3.960 0.015 0.000 0.215 100 G C 0.982 175.971 174.900 0.149 0.000 1.131 100 G CA 0.963 46.197 45.100 0.223 0.000 0.785 100 G HN 1.988 nan 8.290 nan 0.000 0.539 101 G N -1.949 106.848 108.800 -0.005 0.000 2.675 101 G HA2 0.186 4.155 3.960 0.015 0.000 0.686 101 G HA3 0.186 4.155 3.960 0.015 0.000 0.686 101 G C -0.632 174.180 174.900 -0.147 0.000 1.215 101 G CA -0.367 44.445 45.100 -0.480 0.000 0.777 101 G HN 0.645 nan 8.290 nan 0.000 0.638 102 T N 1.567 116.058 114.554 -0.105 0.000 2.937 102 T HA 0.480 4.839 4.350 0.015 0.000 0.297 102 T C 0.070 174.821 174.700 0.084 0.000 0.991 102 T CA -0.641 61.489 62.100 0.050 0.000 0.990 102 T CB 1.601 70.554 68.868 0.143 0.000 0.991 102 T HN 0.712 nan 8.240 nan 0.000 0.440 103 K N 4.167 124.608 120.400 0.068 0.000 2.284 103 K HA 0.409 4.738 4.320 0.015 0.000 0.287 103 K C -0.404 176.282 176.600 0.144 0.000 1.081 103 K CA -0.572 55.773 56.287 0.096 0.000 0.910 103 K CB 0.403 32.945 32.500 0.071 0.000 1.088 103 K HN 0.520 nan 8.250 nan 0.000 0.478 104 L N 4.241 125.596 121.223 0.219 0.000 2.319 104 L HA 0.236 4.585 4.340 0.015 0.000 0.280 104 L C -0.437 176.534 176.870 0.167 0.000 1.099 104 L CA 0.163 55.128 54.840 0.209 0.000 0.828 104 L CB 0.698 42.964 42.059 0.345 0.000 1.150 104 L HN 0.720 nan 8.230 nan 0.000 0.442 105 E N 5.677 125.963 120.200 0.144 0.000 2.266 105 E HA 0.321 4.680 4.350 0.015 0.000 0.268 105 E C -1.313 175.363 176.600 0.126 0.000 0.879 105 E CA -0.934 55.563 56.400 0.162 0.000 0.762 105 E CB 1.675 31.515 29.700 0.233 0.000 1.199 105 E HN 0.467 nan 8.360 nan 0.000 0.422 106 I N 3.270 123.889 120.570 0.082 0.000 2.395 106 I HA 0.212 4.391 4.170 0.015 0.000 0.289 106 I C 0.162 176.260 176.117 -0.032 0.000 1.023 106 I CA -0.463 60.839 61.300 0.003 0.000 1.350 106 I CB 0.894 38.856 38.000 -0.064 0.000 1.409 106 I HN 0.472 nan 8.210 nan 0.000 0.507 107 K N 6.479 126.855 120.400 -0.040 0.000 2.234 107 K HA 0.431 4.760 4.320 0.015 0.000 0.277 107 K C -0.347 176.093 176.600 -0.268 0.000 1.038 107 K CA -0.338 55.908 56.287 -0.067 0.000 0.888 107 K CB 0.976 33.526 32.500 0.083 0.000 1.091 107 K HN 0.509 nan 8.250 nan 0.000 0.467 108 R N 1.700 121.807 120.500 -0.657 0.000 2.930 108 R HA 0.654 5.003 4.340 0.015 0.000 0.257 108 R C -0.915 175.232 176.300 -0.255 0.000 1.107 108 R CA -1.143 54.672 56.100 -0.476 0.000 0.999 108 R CB 1.585 31.520 30.300 -0.609 0.000 1.209 108 R HN 0.741 nan 8.270 nan 0.000 0.486 109 A N 1.295 124.063 122.820 -0.088 0.000 2.498 109 A HA 0.111 4.440 4.320 0.015 0.000 0.239 109 A C -0.807 176.877 177.584 0.167 0.000 1.068 109 A CA -0.110 51.955 52.037 0.047 0.000 0.766 109 A CB -0.119 18.901 19.000 0.034 0.000 1.003 109 A HN 0.619 nan 8.150 nan 0.000 0.497 110 D N 0.722 121.262 120.400 0.233 0.000 2.443 110 D HA 0.431 5.080 4.640 0.015 0.000 0.239 110 D C 0.138 176.586 176.300 0.247 0.000 1.136 110 D CA 1.300 55.478 54.000 0.295 0.000 0.879 110 D CB 0.613 41.497 40.800 0.141 0.000 1.195 110 D HN 0.754 nan 8.370 nan 0.000 0.443 111 A N 0.944 123.969 122.820 0.343 0.000 2.449 111 A HA 0.734 5.063 4.320 0.015 0.000 0.302 111 A C -0.492 177.334 177.584 0.403 0.000 1.048 111 A CA -0.823 51.391 52.037 0.295 0.000 0.708 111 A CB 1.481 20.634 19.000 0.256 0.000 1.274 111 A HN 0.643 nan 8.150 nan 0.000 0.410 112 A N 3.214 126.208 122.820 0.290 0.000 2.371 112 A HA 0.718 5.047 4.320 0.015 0.000 0.257 112 A C -2.210 175.497 177.584 0.205 0.000 1.089 112 A CA -1.261 50.944 52.037 0.280 0.000 0.794 112 A CB -0.292 18.800 19.000 0.154 0.000 1.029 112 A HN 0.616 nan 8.150 nan 0.000 0.488 113 P HA 0.235 nan 4.420 nan 0.000 0.276 113 P C -0.504 176.828 177.300 0.053 0.000 1.244 113 P CA -0.076 63.057 63.100 0.054 0.000 0.801 113 P CB 0.760 32.291 31.700 -0.281 0.000 1.006 114 T N 1.141 115.748 114.554 0.089 0.000 2.743 114 T HA 0.325 4.683 4.350 0.015 0.000 0.292 114 T C -0.108 174.627 174.700 0.060 0.000 0.972 114 T CA -0.294 61.846 62.100 0.067 0.000 0.967 114 T CB 0.175 69.092 68.868 0.082 0.000 0.926 114 T HN 0.069 nan 8.240 nan 0.000 0.459 115 V N 3.390 123.313 119.914 0.015 0.000 2.427 115 V HA 0.734 4.863 4.120 0.015 0.000 0.286 115 V C 0.254 176.339 176.094 -0.015 0.000 1.034 115 V CA -0.600 61.695 62.300 -0.009 0.000 0.893 115 V CB 1.603 33.380 31.823 -0.077 0.000 0.982 115 V HN 0.833 nan 8.190 nan 0.000 0.452 116 S N 4.284 119.990 115.700 0.009 0.000 2.627 116 S HA 0.846 5.325 4.470 0.015 0.000 0.283 116 S C -1.232 173.258 174.600 -0.183 0.000 1.127 116 S CA -0.582 57.560 58.200 -0.096 0.000 0.863 116 S CB 1.795 65.001 63.200 0.010 0.000 1.121 116 S HN 0.733 nan 8.310 nan 0.000 0.479 117 I N 2.095 122.407 120.570 -0.430 0.000 2.722 117 I HA 0.634 4.813 4.170 0.015 0.000 0.295 117 I C -2.120 173.648 176.117 -0.583 0.000 1.161 117 I CA -0.999 60.121 61.300 -0.300 0.000 1.032 117 I CB 1.511 39.429 38.000 -0.136 0.000 1.244 117 I HN 0.679 nan 8.210 nan 0.000 0.421 118 F N 7.118 127.013 119.950 -0.091 0.000 2.536 118 F HA 0.545 5.081 4.527 0.014 0.000 0.322 118 F C -2.244 173.505 175.800 -0.086 0.000 1.144 118 F CA -1.929 56.017 58.000 -0.090 0.000 0.924 118 F CB 1.429 40.339 39.000 -0.150 0.000 1.181 118 F HN 0.202 nan 8.300 nan 0.000 0.438 119 P HA 0.269 nan 4.420 nan 0.000 0.274 119 P C -2.706 174.549 177.300 -0.074 0.000 1.256 119 P CA -1.502 61.595 63.100 -0.004 0.000 0.795 119 P CB 0.237 31.981 31.700 0.073 0.000 1.038 120 P HA 0.036 nan 4.420 nan 0.000 0.269 120 P C -0.001 177.227 177.300 -0.119 0.000 1.215 120 P CA 0.284 63.232 63.100 -0.254 0.000 0.780 120 P CB 0.099 31.508 31.700 -0.484 0.000 0.898 121 S N 0.105 115.752 115.700 -0.087 0.000 2.586 121 S HA 0.188 4.667 4.470 0.015 0.000 0.274 121 S C 1.449 176.030 174.600 -0.032 0.000 1.281 121 S CA 0.007 58.184 58.200 -0.038 0.000 1.035 121 S CB 0.787 63.966 63.200 -0.036 0.000 0.962 121 S HN 0.511 nan 8.310 nan 0.000 0.512 122 S N 1.947 117.644 115.700 -0.005 0.000 2.377 122 S HA -0.303 4.176 4.470 0.015 0.000 0.224 122 S C 1.815 176.410 174.600 -0.008 0.000 1.042 122 S CA 1.480 59.681 58.200 0.003 0.000 1.086 122 S CB -1.139 62.069 63.200 0.014 0.000 0.995 122 S HN 0.905 nan 8.310 nan 0.000 0.428 123 E N 1.823 122.017 120.200 -0.010 0.000 2.136 123 E HA -0.343 4.016 4.350 0.015 0.000 0.202 123 E C 2.226 178.812 176.600 -0.024 0.000 1.019 123 E CA 1.797 58.189 56.400 -0.014 0.000 0.819 123 E CB -0.817 28.875 29.700 -0.014 0.000 0.739 123 E HN 0.836 nan 8.360 nan 0.000 0.458 124 Q N 0.241 120.018 119.800 -0.038 0.000 1.990 124 Q HA -0.139 4.210 4.340 0.015 0.000 0.200 124 Q C 2.428 178.399 176.000 -0.049 0.000 0.980 124 Q CA 1.018 56.789 55.803 -0.053 0.000 0.832 124 Q CB 0.011 28.700 28.738 -0.082 0.000 0.897 124 Q HN 0.208 nan 8.270 nan 0.000 0.427 125 L N 1.092 122.283 121.223 -0.053 0.000 2.030 125 L HA -0.293 4.056 4.340 0.015 0.000 0.222 125 L C 2.849 179.716 176.870 -0.006 0.000 1.082 125 L CA 2.670 57.492 54.840 -0.030 0.000 0.785 125 L CB -2.366 39.693 42.059 -0.000 0.000 0.895 125 L HN 0.590 nan 8.230 nan 0.000 0.439 126 T N -2.837 111.716 114.554 -0.002 0.000 2.653 126 T HA -0.295 4.064 4.350 0.015 0.000 0.267 126 T C 2.016 176.715 174.700 -0.002 0.000 1.037 126 T CA 2.288 64.390 62.100 0.003 0.000 1.159 126 T CB -0.766 68.102 68.868 0.000 0.000 0.859 126 T HN 0.329 nan 8.240 nan 0.000 0.449 127 S N 1.183 116.876 115.700 -0.011 0.000 2.374 127 S HA 0.177 4.656 4.470 0.015 0.000 0.227 127 S C 1.951 176.544 174.600 -0.010 0.000 1.037 127 S CA 1.563 59.755 58.200 -0.013 0.000 1.024 127 S CB -0.931 62.255 63.200 -0.022 0.000 0.861 127 S HN 1.359 nan 8.310 nan 0.000 0.456 128 G N -0.049 108.744 108.800 -0.012 0.000 2.234 128 G HA2 0.116 4.085 3.960 0.015 0.000 0.153 128 G HA3 0.116 4.085 3.960 0.015 0.000 0.153 128 G C 0.017 174.908 174.900 -0.015 0.000 1.013 128 G CA -0.360 44.737 45.100 -0.004 0.000 0.712 128 G HN 0.848 nan 8.290 nan 0.000 0.491 129 G N -0.742 108.036 108.800 -0.038 0.000 2.511 129 G HA2 0.882 4.851 3.960 0.015 0.000 0.318 129 G HA3 0.882 4.851 3.960 0.015 0.000 0.318 129 G C -0.436 174.394 174.900 -0.118 0.000 1.210 129 G CA -0.117 44.944 45.100 -0.066 0.000 0.969 129 G HN 1.578 nan 8.290 nan 0.000 0.484 130 A N 0.502 123.218 122.820 -0.174 0.000 2.599 130 A HA 0.682 5.011 4.320 0.015 0.000 0.281 130 A C -0.356 177.014 177.584 -0.358 0.000 1.137 130 A CA -0.408 51.418 52.037 -0.352 0.000 0.767 130 A CB 1.143 19.895 19.000 -0.413 0.000 1.266 130 A HN 0.650 nan 8.150 nan 0.000 0.420 131 S N 1.040 116.539 115.700 -0.335 0.000 2.437 131 S HA 0.521 5.000 4.470 0.015 0.000 0.305 131 S C -0.115 174.292 174.600 -0.322 0.000 1.109 131 S CA -0.381 57.644 58.200 -0.293 0.000 1.099 131 S CB 1.220 64.298 63.200 -0.203 0.000 1.004 131 S HN 0.622 nan 8.310 nan 0.000 0.475 132 V N 4.894 124.594 119.914 -0.357 0.000 2.333 132 V HA 0.356 4.485 4.120 0.015 0.000 0.274 132 V C -0.160 175.850 176.094 -0.140 0.000 1.028 132 V CA -0.635 61.499 62.300 -0.277 0.000 0.851 132 V CB 1.123 32.721 31.823 -0.375 0.000 1.000 132 V HN 0.626 nan 8.190 nan 0.000 0.456 133 V N 4.442 124.359 119.914 0.006 0.000 2.394 133 V HA 0.349 4.478 4.120 0.015 0.000 0.282 133 V C 0.019 176.185 176.094 0.121 0.000 1.031 133 V CA -0.378 61.929 62.300 0.012 0.000 0.881 133 V CB 1.554 33.242 31.823 -0.225 0.000 0.982 133 V HN 0.979 nan 8.190 nan 0.000 0.451 134 c N 7.044 125.747 118.600 0.170 0.000 2.340 134 c HA 0.706 5.285 4.570 0.015 0.000 0.323 134 c C -0.672 173.468 174.090 0.084 0.000 1.260 134 c CA -0.669 55.713 56.329 0.088 0.000 1.464 134 c CB -0.175 42.362 42.510 0.046 0.000 2.156 134 c HN 0.668 nan 8.230 nan 0.000 0.476 135 F N 6.050 126.105 119.950 0.175 0.000 2.415 135 F HA 0.615 5.149 4.527 0.013 0.000 0.348 135 F C -0.022 175.806 175.800 0.046 0.000 1.119 135 F CA -1.129 56.941 58.000 0.116 0.000 1.069 135 F CB 1.318 40.426 39.000 0.181 0.000 1.124 135 F HN 0.267 nan 8.300 nan 0.000 0.472 136 L N 4.851 126.208 121.223 0.224 0.000 2.387 136 L HA 0.368 4.717 4.340 0.015 0.000 0.259 136 L C -0.331 176.694 176.870 0.259 0.000 1.050 136 L CA -0.397 54.509 54.840 0.110 0.000 0.922 136 L CB 0.044 42.039 42.059 -0.107 0.000 1.280 136 L HN 0.376 nan 8.230 nan 0.000 0.449 137 N N 1.738 120.562 118.700 0.207 0.000 2.524 137 N HA 0.246 4.995 4.740 0.015 0.000 0.283 137 N C -0.002 175.622 175.510 0.191 0.000 1.142 137 N CA -0.504 52.637 53.050 0.153 0.000 0.984 137 N CB 0.558 39.086 38.487 0.068 0.000 1.155 137 N HN 0.345 nan 8.380 nan 0.000 0.467 138 N N -0.219 118.529 118.700 0.080 0.000 2.667 138 N HA -0.220 4.529 4.740 0.015 0.000 0.263 138 N C -1.271 174.347 175.510 0.179 0.000 1.038 138 N CA 0.692 53.775 53.050 0.056 0.000 0.749 138 N CB -1.557 36.962 38.487 0.054 0.000 0.892 138 N HN 0.469 nan 8.380 nan 0.000 0.546 139 F N -2.128 117.902 119.950 0.133 0.000 2.618 139 F HA 0.868 5.400 4.527 0.010 0.000 0.332 139 F C -0.347 175.712 175.800 0.432 0.000 1.061 139 F CA -1.539 56.577 58.000 0.194 0.000 0.974 139 F CB 1.359 40.298 39.000 -0.103 0.000 1.310 139 F HN 0.015 nan 8.300 nan 0.000 0.491 140 Y N 1.667 122.370 120.300 0.671 0.000 2.521 140 Y HA 0.527 5.085 4.550 0.012 0.000 0.332 140 Y C -2.987 173.197 175.900 0.473 0.000 1.121 140 Y CA -2.165 56.257 58.100 0.537 0.000 1.037 140 Y CB 2.490 41.136 38.460 0.310 0.000 1.330 140 Y HN 0.528 nan 8.280 nan 0.000 0.452 141 P HA 0.174 nan 4.420 nan 0.000 0.297 141 P C -0.136 177.163 177.300 -0.002 0.000 1.303 141 P CA -0.069 62.571 63.100 -0.767 0.000 0.753 141 P CB 1.403 32.623 31.700 -0.801 0.000 1.281 142 K N -0.129 120.014 120.400 -0.427 0.000 2.074 142 K HA -0.166 4.162 4.320 0.015 0.000 0.209 142 K C 0.182 176.935 176.600 0.256 0.000 1.048 142 K CA 1.604 57.593 56.287 -0.496 0.000 0.926 142 K CB -0.967 30.995 32.500 -0.897 0.000 0.713 142 K HN 0.405 nan 8.250 nan 0.000 0.444 143 D N -0.143 120.340 120.400 0.138 0.000 2.455 143 D HA 0.257 4.906 4.640 0.015 0.000 0.241 143 D C -0.513 176.004 176.300 0.361 0.000 1.138 143 D CA 0.718 54.854 54.000 0.226 0.000 0.877 143 D CB 0.569 41.411 40.800 0.070 0.000 1.187 143 D HN 0.234 nan 8.370 nan 0.000 0.451 144 I N 1.926 122.686 120.570 0.316 0.000 2.947 144 I HA 0.289 4.468 4.170 0.015 0.000 0.301 144 I C -1.908 174.269 176.117 0.099 0.000 1.453 144 I CA -0.734 60.608 61.300 0.070 0.000 0.984 144 I CB 1.845 39.522 38.000 -0.538 0.000 1.333 144 I HN 0.282 nan 8.210 nan 0.000 0.475 145 N N 3.992 122.684 118.700 -0.013 0.000 2.292 145 N HA 0.757 5.506 4.740 0.015 0.000 0.303 145 N C -2.010 173.456 175.510 -0.073 0.000 1.140 145 N CA -0.268 52.789 53.050 0.012 0.000 0.788 145 N CB 2.598 41.097 38.487 0.020 0.000 1.361 145 N HN 0.389 nan 8.380 nan 0.000 0.489 146 V N 1.598 121.487 119.914 -0.042 0.000 2.851 146 V HA 0.453 4.582 4.120 0.015 0.000 0.307 146 V C -0.714 175.352 176.094 -0.046 0.000 1.129 146 V CA -0.867 61.369 62.300 -0.107 0.000 0.932 146 V CB 2.031 33.777 31.823 -0.129 0.000 1.024 146 V HN 0.691 nan 8.190 nan 0.000 0.426 147 K N 2.784 123.110 120.400 -0.123 0.000 2.507 147 K HA 0.533 4.862 4.320 0.015 0.000 0.251 147 K C -2.075 174.467 176.600 -0.097 0.000 0.943 147 K CA -0.496 55.774 56.287 -0.027 0.000 0.794 147 K CB 1.627 34.119 32.500 -0.014 0.000 1.188 147 K HN 0.613 nan 8.250 nan 0.000 0.428 148 W N 3.920 125.223 121.300 0.006 0.000 2.391 148 W HA 0.427 5.098 4.660 0.018 0.000 0.311 148 W C -0.301 176.225 176.519 0.012 0.000 1.087 148 W CA -0.446 56.907 57.345 0.014 0.000 1.209 148 W CB 1.399 30.872 29.460 0.022 0.000 1.273 148 W HN 0.229 nan 8.180 nan 0.000 0.482 149 K N 4.041 124.574 120.400 0.222 0.000 2.426 149 K HA 0.402 4.731 4.320 0.015 0.000 0.254 149 K C -1.150 175.508 176.600 0.097 0.000 0.936 149 K CA -1.140 55.218 56.287 0.119 0.000 0.801 149 K CB 2.488 35.014 32.500 0.043 0.000 1.139 149 K HN 0.235 nan 8.250 nan 0.000 0.424 150 I N 3.933 124.512 120.570 0.016 0.000 2.331 150 I HA 0.070 4.249 4.170 0.015 0.000 0.292 150 I C -0.089 175.951 176.117 -0.128 0.000 0.998 150 I CA 0.298 61.524 61.300 -0.123 0.000 1.267 150 I CB 0.530 38.346 38.000 -0.308 0.000 1.386 150 I HN 0.756 nan 8.210 nan 0.000 0.476 151 D N 6.123 126.433 120.400 -0.151 0.000 2.845 151 D HA -0.242 4.407 4.640 0.015 0.000 0.229 151 D C 1.135 177.408 176.300 -0.045 0.000 1.170 151 D CA 1.243 55.190 54.000 -0.089 0.000 0.717 151 D CB -1.016 39.753 40.800 -0.051 0.000 1.073 151 D HN 1.110 nan 8.370 nan 0.000 0.424 152 G N -1.231 107.548 108.800 -0.036 0.000 2.259 152 G HA2 -0.261 3.708 3.960 0.015 0.000 0.217 152 G HA3 -0.261 3.708 3.960 0.015 0.000 0.217 152 G C 0.292 175.188 174.900 -0.007 0.000 1.001 152 G CA 0.453 45.542 45.100 -0.018 0.000 0.627 152 G HN 1.064 nan 8.290 nan 0.000 0.501 153 S N 1.092 116.786 115.700 -0.010 0.000 2.475 153 S HA 0.684 5.163 4.470 0.015 0.000 0.281 153 S C 0.138 174.749 174.600 0.017 0.000 1.198 153 S CA -0.246 57.955 58.200 0.002 0.000 1.063 153 S CB 2.238 65.437 63.200 -0.002 0.000 0.972 153 S HN 0.462 nan 8.310 nan 0.000 0.486 154 E N 1.377 121.596 120.200 0.032 0.000 2.455 154 E HA 0.206 4.565 4.350 0.015 0.000 0.259 154 E C 0.323 176.964 176.600 0.068 0.000 1.245 154 E CA 0.193 56.630 56.400 0.061 0.000 1.013 154 E CB 0.305 30.038 29.700 0.054 0.000 0.978 154 E HN 0.706 nan 8.360 nan 0.000 0.479 155 R N 0.822 121.386 120.500 0.107 0.000 3.130 155 R HA 0.043 4.392 4.340 0.015 0.000 0.261 155 R C -0.295 176.063 176.300 0.097 0.000 1.683 155 R CA -0.017 56.133 56.100 0.083 0.000 1.095 155 R CB 0.118 30.462 30.300 0.074 0.000 1.421 155 R HN 0.553 nan 8.270 nan 0.000 0.454 156 Q N 1.003 120.846 119.800 0.073 0.000 2.376 156 Q HA 0.153 4.502 4.340 0.015 0.000 0.206 156 Q C -0.305 175.718 176.000 0.038 0.000 0.921 156 Q CA 0.505 56.353 55.803 0.075 0.000 0.911 156 Q CB 0.440 29.221 28.738 0.071 0.000 1.032 156 Q HN 0.553 nan 8.270 nan 0.000 0.510 157 N N -0.960 117.751 118.700 0.018 0.000 2.479 157 N HA 0.250 4.999 4.740 0.015 0.000 0.285 157 N C 0.232 175.723 175.510 -0.032 0.000 1.075 157 N CA 0.374 53.424 53.050 0.001 0.000 0.967 157 N CB 1.312 39.802 38.487 0.005 0.000 1.137 157 N HN 0.236 nan 8.380 nan 0.000 0.472 158 G N 0.575 109.347 108.800 -0.046 0.000 2.238 158 G HA2 -0.247 3.722 3.960 0.015 0.000 0.217 158 G HA3 -0.247 3.722 3.960 0.015 0.000 0.217 158 G C -0.107 174.709 174.900 -0.141 0.000 0.996 158 G CA -0.469 44.579 45.100 -0.087 0.000 0.632 158 G HN 0.457 nan 8.290 nan 0.000 0.503 159 V N 2.385 122.219 119.914 -0.133 0.000 2.364 159 V HA 0.687 4.816 4.120 0.015 0.000 0.272 159 V C 0.176 176.253 176.094 -0.030 0.000 1.036 159 V CA -0.393 61.807 62.300 -0.168 0.000 0.880 159 V CB 1.129 32.856 31.823 -0.160 0.000 0.991 159 V HN 0.354 nan 8.190 nan 0.000 0.460 160 L N 5.308 126.518 121.223 -0.022 0.000 2.334 160 L HA 0.573 4.922 4.340 0.015 0.000 0.276 160 L C -0.075 176.853 176.870 0.096 0.000 1.014 160 L CA -0.211 54.659 54.840 0.049 0.000 0.815 160 L CB 1.350 43.428 42.059 0.031 0.000 1.268 160 L HN 0.546 nan 8.230 nan 0.000 0.428 161 N N 0.375 119.170 118.700 0.158 0.000 2.269 161 N HA 0.680 5.429 4.740 0.015 0.000 0.304 161 N C -1.249 174.417 175.510 0.260 0.000 1.072 161 N CA -0.674 52.485 53.050 0.182 0.000 0.802 161 N CB 2.069 40.690 38.487 0.223 0.000 1.348 161 N HN 0.549 nan 8.380 nan 0.000 0.484 162 S N 1.337 117.156 115.700 0.197 0.000 2.594 162 S HA 0.385 4.864 4.470 0.015 0.000 0.296 162 S C -1.484 173.280 174.600 0.274 0.000 1.124 162 S CA -0.674 57.691 58.200 0.274 0.000 1.011 162 S CB 0.675 63.979 63.200 0.174 0.000 1.016 162 S HN 0.487 nan 8.310 nan 0.000 0.485 163 W N 3.439 124.805 121.300 0.110 0.000 2.512 163 W HA 0.345 5.014 4.660 0.015 0.000 0.335 163 W C 0.801 177.379 176.519 0.098 0.000 1.088 163 W CA -0.710 56.710 57.345 0.124 0.000 1.236 163 W CB 1.943 31.473 29.460 0.116 0.000 1.307 163 W HN 0.760 nan 8.180 nan 0.000 0.567 164 T N -0.845 113.890 114.554 0.301 0.000 2.847 164 T HA 0.213 4.571 4.350 0.015 0.000 0.279 164 T C 0.110 174.959 174.700 0.248 0.000 0.984 164 T CA -0.701 61.511 62.100 0.187 0.000 0.988 164 T CB 1.662 70.575 68.868 0.074 0.000 1.040 164 T HN 0.265 nan 8.240 nan 0.000 0.528 165 D N 0.419 120.910 120.400 0.151 0.000 2.398 165 D HA 0.114 4.763 4.640 0.015 0.000 0.247 165 D C 0.285 176.599 176.300 0.023 0.000 1.227 165 D CA -0.296 53.794 54.000 0.150 0.000 0.980 165 D CB 0.649 41.496 40.800 0.079 0.000 1.106 165 D HN 0.656 nan 8.370 nan 0.000 0.493 166 Q N 0.705 120.434 119.800 -0.119 0.000 2.361 166 Q HA -0.033 4.315 4.340 0.015 0.000 0.276 166 Q C -0.398 175.444 176.000 -0.264 0.000 1.022 166 Q CA 0.046 55.538 55.803 -0.518 0.000 0.898 166 Q CB 0.717 29.136 28.738 -0.532 0.000 1.246 166 Q HN 0.335 nan 8.270 nan 0.000 0.410 167 D N 1.874 122.104 120.400 -0.282 0.000 2.295 167 D HA 0.042 4.691 4.640 0.015 0.000 0.248 167 D C -0.093 176.133 176.300 -0.123 0.000 1.154 167 D CA -0.088 53.816 54.000 -0.160 0.000 0.857 167 D CB 1.158 41.870 40.800 -0.146 0.000 1.117 167 D HN 0.614 nan 8.370 nan 0.000 0.468 168 S N 3.532 119.185 115.700 -0.078 0.000 2.469 168 S HA -0.093 4.385 4.470 0.015 0.000 0.238 168 S C 1.550 176.122 174.600 -0.046 0.000 0.998 168 S CA 0.552 58.722 58.200 -0.051 0.000 0.957 168 S CB 0.287 63.471 63.200 -0.027 0.000 0.764 168 S HN 0.495 nan 8.310 nan 0.000 0.514 169 K N 1.539 121.906 120.400 -0.054 0.000 2.141 169 K HA 0.043 4.372 4.320 0.015 0.000 0.202 169 K C 1.017 177.586 176.600 -0.052 0.000 1.045 169 K CA 1.287 57.548 56.287 -0.044 0.000 0.971 169 K CB -0.204 32.274 32.500 -0.038 0.000 0.795 169 K HN 0.511 nan 8.250 nan 0.000 0.459 170 D N -1.466 118.893 120.400 -0.068 0.000 2.503 170 D HA 0.092 4.741 4.640 0.015 0.000 0.218 170 D C -0.307 175.931 176.300 -0.103 0.000 1.183 170 D CA -0.087 53.871 54.000 -0.070 0.000 0.827 170 D CB 0.409 41.180 40.800 -0.049 0.000 1.034 170 D HN -0.139 nan 8.370 nan 0.000 0.510 171 S N -0.583 115.034 115.700 -0.137 0.000 3.561 171 S HA -0.168 4.311 4.470 0.015 0.000 0.318 171 S C 0.489 174.958 174.600 -0.218 0.000 1.181 171 S CA 1.084 59.166 58.200 -0.198 0.000 0.916 171 S CB -2.585 60.494 63.200 -0.202 0.000 0.966 171 S HN 0.839 nan 8.310 nan 0.000 0.550 172 T N -1.250 113.190 114.554 -0.189 0.000 2.943 172 T HA 0.751 5.110 4.350 0.015 0.000 0.284 172 T C -0.364 174.136 174.700 -0.333 0.000 1.015 172 T CA -0.647 61.376 62.100 -0.129 0.000 1.042 172 T CB 1.176 70.015 68.868 -0.049 0.000 1.055 172 T HN 0.171 nan 8.240 nan 0.000 0.500 173 Y N -0.232 119.878 120.300 -0.315 0.000 2.528 173 Y HA 0.653 5.211 4.550 0.013 0.000 0.335 173 Y C 0.644 176.029 175.900 -0.859 0.000 1.093 173 Y CA -0.629 57.162 58.100 -0.515 0.000 1.134 173 Y CB 2.557 40.661 38.460 -0.593 0.000 1.253 173 Y HN 0.784 nan 8.280 nan 0.000 0.478 174 S N 2.116 117.625 115.700 -0.319 0.000 2.588 174 S HA 0.784 5.263 4.470 0.015 0.000 0.275 174 S C -1.204 173.397 174.600 0.001 0.000 1.130 174 S CA -0.881 57.241 58.200 -0.130 0.000 0.855 174 S CB 1.832 64.990 63.200 -0.070 0.000 1.116 174 S HN 0.601 nan 8.310 nan 0.000 0.472 175 M N -0.038 119.609 119.600 0.079 0.000 2.622 175 M HA 0.833 5.322 4.480 0.015 0.000 0.276 175 M C -1.071 175.233 176.300 0.006 0.000 1.265 175 M CA -0.432 54.781 55.300 -0.144 0.000 0.850 175 M CB 2.037 34.207 32.600 -0.716 0.000 1.720 175 M HN 0.356 nan 8.290 nan 0.000 0.465 176 S N 0.693 116.407 115.700 0.022 0.000 2.594 176 S HA 0.791 5.270 4.470 0.015 0.000 0.296 176 S C -1.625 173.042 174.600 0.112 0.000 1.124 176 S CA -0.513 57.813 58.200 0.209 0.000 1.011 176 S CB 1.455 64.844 63.200 0.314 0.000 1.016 176 S HN 0.880 nan 8.310 nan 0.000 0.485 177 S N 2.975 118.774 115.700 0.165 0.000 2.502 177 S HA 0.730 5.208 4.470 0.015 0.000 0.304 177 S C -1.043 173.710 174.600 0.255 0.000 1.097 177 S CA -0.324 58.011 58.200 0.225 0.000 1.045 177 S CB 1.245 64.646 63.200 0.334 0.000 1.019 177 S HN 0.676 nan 8.310 nan 0.000 0.481 178 T N 5.129 119.731 114.554 0.080 0.000 2.864 178 T HA 0.399 4.758 4.350 0.015 0.000 0.299 178 T C -1.073 173.418 174.700 -0.348 0.000 1.011 178 T CA -0.387 61.648 62.100 -0.109 0.000 0.975 178 T CB 0.914 69.740 68.868 -0.070 0.000 0.962 178 T HN 0.548 nan 8.240 nan 0.000 0.448 179 L N 4.190 124.964 121.223 -0.748 0.000 2.262 179 L HA 0.584 4.933 4.340 0.015 0.000 0.288 179 L C -0.150 176.414 176.870 -0.509 0.000 1.035 179 L CA 0.186 54.534 54.840 -0.819 0.000 0.820 179 L CB 0.827 42.017 42.059 -1.449 0.000 1.204 179 L HN 0.478 nan 8.230 nan 0.000 0.424 180 T N 6.807 121.172 114.554 -0.315 0.000 2.767 180 T HA 0.691 5.050 4.350 0.015 0.000 0.288 180 T C -0.452 174.150 174.700 -0.163 0.000 0.963 180 T CA -0.205 61.765 62.100 -0.216 0.000 1.019 180 T CB 0.716 69.497 68.868 -0.145 0.000 0.923 180 T HN 0.552 nan 8.240 nan 0.000 0.468 181 L N 0.767 121.911 121.223 -0.132 0.000 2.397 181 L HA 0.851 5.200 4.340 0.015 0.000 0.251 181 L C 0.330 177.184 176.870 -0.026 0.000 1.064 181 L CA -1.233 53.576 54.840 -0.051 0.000 0.859 181 L CB 0.358 42.418 42.059 0.001 0.000 1.468 181 L HN 0.550 nan 8.230 nan 0.000 0.411 182 T N -2.912 111.657 114.554 0.026 0.000 2.904 182 T HA 0.258 4.617 4.350 0.015 0.000 0.290 182 T C 0.858 175.604 174.700 0.077 0.000 1.018 182 T CA -0.002 62.117 62.100 0.032 0.000 1.075 182 T CB 0.928 69.819 68.868 0.039 0.000 0.986 182 T HN 0.955 nan 8.240 nan 0.000 0.523 183 K N 0.967 121.401 120.400 0.056 0.000 2.152 183 K HA -0.194 4.135 4.320 0.015 0.000 0.206 183 K C 1.154 177.844 176.600 0.150 0.000 1.048 183 K CA 1.878 58.224 56.287 0.099 0.000 0.933 183 K CB -0.232 32.300 32.500 0.052 0.000 0.721 183 K HN 0.677 nan 8.250 nan 0.000 0.447 184 D N 0.871 121.331 120.400 0.101 0.000 2.103 184 D HA -0.182 4.467 4.640 0.015 0.000 0.199 184 D C 1.851 178.211 176.300 0.100 0.000 0.978 184 D CA 1.548 55.597 54.000 0.082 0.000 0.829 184 D CB -0.149 40.681 40.800 0.051 0.000 0.981 184 D HN 0.622 nan 8.370 nan 0.000 0.464 185 E N 0.168 120.447 120.200 0.132 0.000 2.274 185 E HA -0.202 4.157 4.350 0.015 0.000 0.194 185 E C 2.025 178.803 176.600 0.297 0.000 0.996 185 E CA 0.427 56.935 56.400 0.180 0.000 0.840 185 E CB -0.476 29.340 29.700 0.192 0.000 0.772 185 E HN 0.293 nan 8.360 nan 0.000 0.491 186 Y N 1.943 122.340 120.300 0.162 0.000 2.293 186 Y HA -0.088 4.470 4.550 0.014 0.000 0.291 186 Y C 1.788 177.827 175.900 0.232 0.000 1.137 186 Y CA 1.519 59.747 58.100 0.213 0.000 1.202 186 Y CB 0.188 38.689 38.460 0.067 0.000 0.990 186 Y HN -0.045 nan 8.280 nan 0.000 0.537 187 E N 0.722 120.923 120.200 0.002 0.000 2.285 187 E HA -0.096 4.263 4.350 0.015 0.000 0.194 187 E C 1.417 177.943 176.600 -0.123 0.000 0.997 187 E CA 0.882 57.217 56.400 -0.109 0.000 0.845 187 E CB -0.228 29.466 29.700 -0.009 0.000 0.782 187 E HN 0.715 nan 8.360 nan 0.000 0.491 188 R N 0.249 120.670 120.500 -0.132 0.000 2.568 188 R HA 0.190 4.539 4.340 0.015 0.000 0.288 188 R C 0.089 176.080 176.300 -0.517 0.000 1.077 188 R CA -0.026 55.909 56.100 -0.274 0.000 1.102 188 R CB 0.057 30.183 30.300 -0.290 0.000 1.278 188 R HN -0.047 nan 8.270 nan 0.000 0.560 189 H N -0.438 118.561 119.070 -0.118 0.000 2.928 189 H HA 0.229 4.794 4.556 0.015 0.000 0.371 189 H C -0.611 174.541 175.328 -0.295 0.000 1.186 189 H CA -0.927 55.004 56.048 -0.195 0.000 1.134 189 H CB 2.128 31.774 29.762 -0.193 0.000 1.824 189 H HN 0.096 nan 8.280 nan 0.000 0.554 190 N N 0.338 118.921 118.700 -0.196 0.000 2.648 190 N HA -0.026 4.723 4.740 0.015 0.000 0.234 190 N C -0.069 175.242 175.510 -0.331 0.000 1.034 190 N CA 0.140 53.064 53.050 -0.210 0.000 1.205 190 N CB 0.491 38.909 38.487 -0.115 0.000 1.573 190 N HN 0.496 nan 8.380 nan 0.000 0.615 191 S N -0.403 115.128 115.700 -0.282 0.000 2.584 191 S HA 0.337 4.816 4.470 0.015 0.000 0.273 191 S C -1.064 173.300 174.600 -0.393 0.000 1.311 191 S CA -0.433 57.641 58.200 -0.210 0.000 1.034 191 S CB 0.716 63.860 63.200 -0.092 0.000 0.939 191 S HN 0.327 nan 8.310 nan 0.000 0.513 192 Y N -0.182 120.169 120.300 0.085 0.000 2.391 192 Y HA 0.522 5.080 4.550 0.014 0.000 0.341 192 Y C 0.423 176.385 175.900 0.103 0.000 0.965 192 Y CA -0.686 57.501 58.100 0.146 0.000 1.067 192 Y CB 2.661 41.262 38.460 0.235 0.000 1.199 192 Y HN 0.681 nan 8.280 nan 0.000 0.450 193 T N 2.402 117.091 114.554 0.225 0.000 2.887 193 T HA 0.437 4.796 4.350 0.015 0.000 0.288 193 T C -1.520 173.033 174.700 -0.246 0.000 1.021 193 T CA -0.547 61.558 62.100 0.008 0.000 1.000 193 T CB 1.342 70.195 68.868 -0.026 0.000 1.034 193 T HN 0.734 nan 8.240 nan 0.000 0.467 194 c N 3.479 121.799 118.600 -0.467 0.000 2.397 194 c HA 0.665 5.243 4.570 0.015 0.000 0.325 194 c C -0.336 173.473 174.090 -0.468 0.000 1.201 194 c CA -0.423 55.396 56.329 -0.851 0.000 1.377 194 c CB -0.154 41.747 42.510 -1.016 0.000 2.038 194 c HN 1.000 nan 8.230 nan 0.000 0.457 195 E N 2.502 122.455 120.200 -0.411 0.000 2.235 195 E HA 0.783 5.142 4.350 0.015 0.000 0.265 195 E C -0.759 175.697 176.600 -0.240 0.000 0.940 195 E CA -0.456 55.795 56.400 -0.249 0.000 0.819 195 E CB 1.963 31.561 29.700 -0.169 0.000 1.206 195 E HN 0.877 nan 8.360 nan 0.000 0.409 196 A N 1.610 124.320 122.820 -0.182 0.000 2.476 196 A HA 0.396 4.725 4.320 0.015 0.000 0.280 196 A C -0.991 176.516 177.584 -0.128 0.000 1.081 196 A CA -0.655 51.269 52.037 -0.189 0.000 0.753 196 A CB 1.294 20.155 19.000 -0.233 0.000 1.248 196 A HN 0.438 nan 8.150 nan 0.000 0.424 197 T N 3.127 117.625 114.554 -0.093 0.000 2.853 197 T HA 0.354 4.713 4.350 0.015 0.000 0.317 197 T C 0.109 174.825 174.700 0.025 0.000 1.059 197 T CA 0.078 62.159 62.100 -0.032 0.000 0.954 197 T CB -0.152 68.704 68.868 -0.020 0.000 0.994 197 T HN 0.746 nan 8.240 nan 0.000 0.479 198 H N 2.002 121.011 119.070 -0.102 0.000 2.885 198 H HA 0.421 4.983 4.556 0.011 0.000 0.263 198 H C 1.140 176.446 175.328 -0.037 0.000 1.564 198 H CA -0.766 55.227 56.048 -0.093 0.000 1.632 198 H CB 1.120 30.815 29.762 -0.111 0.000 1.650 198 H HN 0.411 nan 8.280 nan 0.000 0.928 199 K N 0.004 120.168 120.400 -0.394 0.000 2.358 199 K HA 0.034 4.363 4.320 0.015 0.000 0.200 199 K C 1.187 177.673 176.600 -0.190 0.000 1.030 199 K CA 0.609 56.728 56.287 -0.280 0.000 1.097 199 K CB 0.386 32.685 32.500 -0.336 0.000 0.862 199 K HN 0.613 nan 8.250 nan 0.000 0.534 200 T N -1.375 113.089 114.554 -0.150 0.000 2.739 200 T HA -0.012 4.346 4.350 0.015 0.000 0.246 200 T C 1.040 175.747 174.700 0.012 0.000 1.058 200 T CA 0.602 62.695 62.100 -0.013 0.000 1.184 200 T CB -0.405 68.525 68.868 0.103 0.000 0.887 200 T HN 0.137 nan 8.240 nan 0.000 0.408 201 S N 0.841 116.561 115.700 0.033 0.000 2.489 201 S HA 0.446 4.925 4.470 0.015 0.000 0.291 201 S C 0.378 174.984 174.600 0.011 0.000 1.151 201 S CA -0.794 57.419 58.200 0.022 0.000 1.082 201 S CB 1.396 64.612 63.200 0.027 0.000 1.019 201 S HN 0.348 nan 8.310 nan 0.000 0.492 202 T N 1.480 116.036 114.554 0.003 0.000 3.252 202 T HA 0.140 4.499 4.350 0.015 0.000 0.250 202 T C 0.611 175.309 174.700 -0.003 0.000 1.123 202 T CA 0.284 62.383 62.100 -0.002 0.000 1.006 202 T CB -0.227 68.639 68.868 -0.003 0.000 0.992 202 T HN 0.654 nan 8.240 nan 0.000 0.547 203 S N 2.389 118.088 115.700 -0.002 0.000 2.438 203 S HA 0.461 4.940 4.470 0.015 0.000 0.316 203 S C -2.631 171.962 174.600 -0.013 0.000 1.084 203 S CA -1.836 56.360 58.200 -0.007 0.000 1.107 203 S CB 0.469 63.666 63.200 -0.005 0.000 0.981 203 S HN -0.025 nan 8.310 nan 0.000 0.466 204 P HA 0.068 nan 4.420 nan 0.000 0.268 204 P C -0.901 176.372 177.300 -0.045 0.000 1.189 204 P CA 0.292 63.370 63.100 -0.037 0.000 0.771 204 P CB 0.216 31.892 31.700 -0.041 0.000 0.822 205 I N 1.821 122.352 120.570 -0.066 0.000 2.428 205 I HA 0.219 4.398 4.170 0.015 0.000 0.279 205 I C -0.473 175.581 176.117 -0.105 0.000 1.040 205 I CA -0.785 60.470 61.300 -0.076 0.000 1.171 205 I CB 1.058 39.009 38.000 -0.082 0.000 1.312 205 I HN -0.057 nan 8.210 nan 0.000 0.470 206 V N 5.706 125.564 119.914 -0.093 0.000 2.483 206 V HA 0.498 4.627 4.120 0.015 0.000 0.295 206 V C -0.090 175.941 176.094 -0.106 0.000 1.035 206 V CA -0.624 61.609 62.300 -0.112 0.000 0.896 206 V CB 1.890 33.660 31.823 -0.088 0.000 0.986 206 V HN 0.524 nan 8.190 nan 0.000 0.447 207 K N 2.447 122.766 120.400 -0.135 0.000 2.468 207 K HA 0.817 5.146 4.320 0.015 0.000 0.252 207 K C -0.579 175.954 176.600 -0.112 0.000 0.932 207 K CA -0.306 55.908 56.287 -0.121 0.000 0.794 207 K CB 2.292 34.706 32.500 -0.143 0.000 1.241 207 K HN 0.992 nan 8.250 nan 0.000 0.428 208 S N 0.000 115.661 115.700 -0.065 0.000 2.498 208 S HA 0.000 4.479 4.470 0.015 0.000 0.327 208 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 208 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517