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 2fu7_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 2.868 122.783 119.914 0.003 0.000 2.409 25 V HA 0.425 4.544 4.120 -0.000 0.000 0.290 25 V C -1.883 174.213 176.094 0.004 0.000 1.017 25 V CA -1.187 61.115 62.300 0.003 0.000 0.841 25 V CB 1.331 33.157 31.823 0.004 0.000 1.003 25 V HN 0.481 nan 8.190 nan 0.000 0.426 26 P HA 0.457 nan 4.420 nan 0.000 0.276 26 P C -0.325 176.978 177.300 0.005 0.000 1.252 26 P CA -0.585 62.517 63.100 0.004 0.000 0.802 26 P CB 1.098 32.800 31.700 0.004 0.000 1.035 27 L N 1.635 122.861 121.223 0.005 0.000 2.499 27 L HA 0.146 4.485 4.340 -0.000 0.000 0.281 27 L C -1.409 175.465 176.870 0.007 0.000 1.234 27 L CA -1.490 53.354 54.840 0.006 0.000 0.839 27 L CB -0.748 41.314 42.059 0.006 0.000 1.104 27 L HN 0.385 nan 8.230 nan 0.000 0.500 28 P HA 0.089 nan 4.420 nan 0.000 0.274 28 P C -0.984 176.322 177.300 0.009 0.000 1.231 28 P CA -0.566 62.539 63.100 0.009 0.000 0.790 28 P CB 0.564 32.270 31.700 0.010 0.000 0.951 29 Q N 0.773 120.578 119.800 0.009 0.000 2.421 29 Q HA 0.179 4.519 4.340 -0.000 0.000 0.255 29 Q C 0.355 176.363 176.000 0.013 0.000 1.013 29 Q CA -0.236 55.573 55.803 0.010 0.000 0.895 29 Q CB 0.281 29.024 28.738 0.009 0.000 1.271 29 Q HN 0.445 nan 8.270 nan 0.000 0.460 30 L N 2.168 123.400 121.223 0.015 0.000 2.525 30 L HA 0.010 4.350 4.340 -0.000 0.000 0.278 30 L C 0.705 177.589 176.870 0.023 0.000 1.218 30 L CA 0.570 55.422 54.840 0.020 0.000 0.878 30 L CB 0.025 42.097 42.059 0.022 0.000 1.127 30 L HN 0.273 nan 8.230 nan 0.000 0.492 31 R N 2.809 123.326 120.500 0.028 0.000 2.295 31 R HA 0.559 4.899 4.340 -0.000 0.000 0.324 31 R C -0.237 176.093 176.300 0.049 0.000 0.968 31 R CA -0.639 55.479 56.100 0.030 0.000 0.837 31 R CB 1.505 31.822 30.300 0.028 0.000 1.133 31 R HN 0.720 nan 8.270 nan 0.000 0.450 32 A N 2.550 125.399 122.820 0.048 0.000 2.366 32 A HA 0.027 4.346 4.320 -0.000 0.000 0.249 32 A C -0.795 176.859 177.584 0.116 0.000 1.084 32 A CA -0.224 51.857 52.037 0.074 0.000 0.794 32 A CB 0.155 19.182 19.000 0.045 0.000 1.034 32 A HN 0.718 nan 8.150 nan 0.000 0.491 33 Y N 2.698 122.994 120.300 -0.006 0.000 2.613 33 Y HA 0.376 4.926 4.550 -0.000 0.000 0.354 33 Y C 0.719 176.598 175.900 -0.036 0.000 1.063 33 Y CA -0.316 57.770 58.100 -0.022 0.000 1.384 33 Y CB -0.383 38.081 38.460 0.008 0.000 1.199 33 Y HN 0.678 nan 8.280 nan 0.000 0.517 34 T N 3.794 118.218 114.554 -0.217 0.000 2.907 34 T HA 0.733 5.083 4.350 -0.000 0.000 0.284 34 T C -0.183 174.212 174.700 -0.508 0.000 1.004 34 T CA -0.395 61.522 62.100 -0.305 0.000 1.063 34 T CB 1.510 70.277 68.868 -0.169 0.000 0.992 34 T HN 0.634 nan 8.240 nan 0.000 0.483 35 V N -1.476 118.131 119.914 -0.513 0.000 3.160 35 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 35 V C -0.990 174.749 176.094 -0.592 0.000 1.181 35 V CA -1.385 60.471 62.300 -0.740 0.000 1.047 35 V CB 1.653 32.982 31.823 -0.823 0.000 1.068 35 V HN 0.803 nan 8.190 nan 0.000 0.441 36 D N 1.261 121.164 120.400 -0.829 0.000 2.472 36 D HA 0.350 4.989 4.640 -0.000 0.000 0.237 36 D C 1.300 177.464 176.300 -0.227 0.000 1.141 36 D CA 0.918 54.637 54.000 -0.468 0.000 0.875 36 D CB 1.643 42.177 40.800 -0.443 0.000 1.192 36 D HN 0.983 nan 8.370 nan 0.000 0.450 37 A N 2.388 125.147 122.820 -0.100 0.000 1.948 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 37 A C 2.107 179.730 177.584 0.065 0.000 1.177 37 A CA 2.279 54.303 52.037 -0.022 0.000 0.636 37 A CB -0.631 18.360 19.000 -0.016 0.000 0.815 37 A HN 0.598 nan 8.150 nan 0.000 0.449 38 S N -1.775 114.000 115.700 0.125 0.000 2.419 38 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 38 S C 1.548 176.331 174.600 0.306 0.000 1.016 38 S CA 1.170 59.492 58.200 0.202 0.000 0.974 38 S CB -0.725 62.607 63.200 0.219 0.000 0.786 38 S HN 0.667 nan 8.310 nan 0.000 0.492 39 W N 1.576 122.890 121.300 0.023 0.000 2.421 39 W HA 0.298 4.958 4.660 -0.000 0.000 0.270 39 W C 1.586 178.099 176.519 -0.011 0.000 1.233 39 W CA -0.067 57.292 57.345 0.024 0.000 1.226 39 W CB -0.640 28.824 29.460 0.008 0.000 1.121 39 W HN 0.330 nan 8.180 nan 0.000 0.579 40 L N -0.111 121.223 121.223 0.185 0.000 2.808 40 L HA 0.197 4.537 4.340 -0.000 0.000 0.246 40 L C 0.640 177.510 176.870 -0.000 0.000 1.153 40 L CA -0.109 54.771 54.840 0.066 0.000 0.956 40 L CB -0.173 41.905 42.059 0.032 0.000 1.270 40 L HN -0.329 nan 8.230 nan 0.000 0.528 41 Q N 2.317 122.129 119.800 0.021 0.000 2.349 41 Q HA 0.304 4.644 4.340 -0.000 0.000 0.254 41 Q C -2.448 173.501 176.000 -0.085 0.000 0.980 41 Q CA -2.141 53.653 55.803 -0.015 0.000 0.924 41 Q CB 1.042 29.801 28.738 0.036 0.000 1.209 41 Q HN -0.089 nan 8.270 nan 0.000 0.445 42 P HA 0.050 nan 4.420 nan 0.000 0.267 42 P C -0.900 176.346 177.300 -0.091 0.000 1.200 42 P CA 0.373 63.236 63.100 -0.394 0.000 0.772 42 P CB 0.437 31.887 31.700 -0.415 0.000 0.855 43 M N 0.559 120.182 119.600 0.037 0.000 2.572 43 M HA 0.812 5.291 4.480 -0.000 0.000 0.299 43 M C -0.693 175.715 176.300 0.180 0.000 1.205 43 M CA -1.345 54.023 55.300 0.113 0.000 0.876 43 M CB 2.311 34.971 32.600 0.099 0.000 1.728 43 M HN 0.169 nan 8.290 nan 0.000 0.458 44 A N 1.428 124.321 122.820 0.121 0.000 2.406 44 A HA 0.625 4.945 4.320 -0.000 0.000 0.243 44 A C -2.462 175.174 177.584 0.088 0.000 1.082 44 A CA -1.067 51.024 52.037 0.091 0.000 0.786 44 A CB -0.948 18.098 19.000 0.077 0.000 1.029 44 A HN 0.645 nan 8.150 nan 0.000 0.495 45 P HA 0.231 nan 4.420 nan 0.000 0.265 45 P C -0.878 176.621 177.300 0.333 0.000 1.193 45 P CA 0.183 63.377 63.100 0.156 0.000 0.765 45 P CB 0.320 32.020 31.700 -0.000 0.000 0.823 46 L N 3.140 124.539 121.223 0.293 0.000 2.325 46 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 46 L C -0.222 176.636 176.870 -0.020 0.000 1.004 46 L CA -0.561 54.373 54.840 0.157 0.000 0.823 46 L CB 1.565 43.652 42.059 0.048 0.000 1.236 46 L HN 0.256 nan 8.230 nan 0.000 0.415 47 Q N 3.664 123.234 119.800 -0.384 0.000 2.304 47 Q HA 0.243 4.583 4.340 -0.000 0.000 0.260 47 Q C 0.119 175.857 176.000 -0.437 0.000 0.965 47 Q CA -0.269 54.928 55.803 -1.009 0.000 0.898 47 Q CB 0.971 28.877 28.738 -1.387 0.000 1.196 47 Q HN 0.777 nan 8.270 nan 0.000 0.402 48 I N 1.879 122.214 120.570 -0.391 0.000 2.810 48 I HA 0.308 4.478 4.170 -0.000 0.000 0.262 48 I C 0.716 176.764 176.117 -0.115 0.000 1.131 48 I CA 0.741 61.965 61.300 -0.125 0.000 1.453 48 I CB -0.876 37.063 38.000 -0.101 0.000 1.161 48 I HN 0.662 nan 8.210 nan 0.000 0.444 49 A N 0.085 122.789 122.820 -0.193 0.000 2.534 49 A HA 0.427 4.747 4.320 -0.000 0.000 0.300 49 A C 0.176 177.652 177.584 -0.181 0.000 1.223 49 A CA -0.293 51.671 52.037 -0.121 0.000 0.666 49 A CB 0.214 19.204 19.000 -0.016 0.000 1.316 49 A HN 0.029 nan 8.150 nan 0.000 0.468 50 D N -0.351 119.976 120.400 -0.121 0.000 2.149 50 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 50 D C 0.980 177.083 176.300 -0.329 0.000 0.990 50 D CA 2.401 56.244 54.000 -0.261 0.000 0.839 50 D CB -0.114 40.476 40.800 -0.350 0.000 0.948 50 D HN 0.662 nan 8.370 nan 0.000 0.460 51 H N -2.089 117.042 119.070 0.102 0.000 2.827 51 H HA 0.291 4.847 4.556 -0.000 0.000 0.269 51 H C -0.144 175.353 175.328 0.282 0.000 1.031 51 H CA 0.109 56.281 56.048 0.207 0.000 1.202 51 H CB 0.767 30.627 29.762 0.163 0.000 1.511 51 H HN -0.168 nan 8.280 nan 0.000 0.517 52 T N 0.876 115.569 114.554 0.233 0.000 2.779 52 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 52 T C -1.146 173.530 174.700 -0.039 0.000 0.987 52 T CA -0.547 61.692 62.100 0.233 0.000 0.966 52 T CB 0.958 70.012 68.868 0.310 0.000 0.933 52 T HN 0.191 nan 8.240 nan 0.000 0.442 53 W N 1.847 123.146 121.300 -0.001 0.000 2.883 53 W HA 0.510 5.170 4.660 -0.000 0.000 0.335 53 W C -0.316 176.111 176.519 -0.153 0.000 1.083 53 W CA -0.993 56.311 57.345 -0.069 0.000 1.233 53 W CB 1.452 30.873 29.460 -0.065 0.000 1.412 53 W HN 0.413 nan 8.180 nan 0.000 0.490 54 Q N 3.874 123.652 119.800 -0.036 0.000 2.295 54 Q HA 0.383 4.723 4.340 -0.000 0.000 0.259 54 Q C -0.076 175.850 176.000 -0.124 0.000 0.976 54 Q CA 0.367 56.020 55.803 -0.250 0.000 0.923 54 Q CB 0.564 28.890 28.738 -0.687 0.000 1.185 54 Q HN 0.611 nan 8.270 nan 0.000 0.410 55 I N 0.990 121.491 120.570 -0.115 0.000 4.225 55 I HA 0.565 4.734 4.170 -0.000 0.000 0.327 55 I C 0.703 176.800 176.117 -0.033 0.000 1.422 55 I CA -0.539 60.712 61.300 -0.081 0.000 1.150 55 I CB 0.648 38.575 38.000 -0.121 0.000 1.192 55 I HN 0.536 nan 8.210 nan 0.000 0.440 56 G N 1.825 110.611 108.800 -0.022 0.000 2.873 56 G HA2 0.447 4.407 3.960 -0.000 0.000 0.170 56 G HA3 0.447 4.407 3.960 -0.000 0.000 0.170 56 G C 0.193 175.192 174.900 0.163 0.000 1.608 56 G CA 0.719 45.868 45.100 0.082 0.000 1.084 56 G HN 0.394 nan 8.290 nan 0.000 0.563 68 D N 0.567 121.068 120.400 0.169 0.000 2.535 68 D HA 0.319 4.958 4.640 -0.000 0.000 0.229 68 D C -0.637 175.578 176.300 -0.143 0.000 1.238 68 D CA 0.321 54.350 54.000 0.049 0.000 0.824 68 D CB 1.024 41.886 40.800 0.103 0.000 1.045 68 D HN 0.026 nan 8.370 nan 0.000 0.500 69 L N 0.441 121.649 121.223 -0.024 0.000 2.438 69 L HA 0.328 4.668 4.340 -0.000 0.000 0.270 69 L C -0.101 176.808 176.870 0.065 0.000 0.972 69 L CA -0.521 54.258 54.840 -0.102 0.000 0.831 69 L CB 2.523 44.479 42.059 -0.172 0.000 1.273 69 L HN -0.297 nan 8.230 nan 0.000 0.405 70 T N 2.330 116.946 114.554 0.104 0.000 2.884 70 T HA 0.566 4.916 4.350 -0.000 0.000 0.298 70 T C -0.018 174.691 174.700 0.015 0.000 0.998 70 T CA -0.283 61.881 62.100 0.106 0.000 1.124 70 T CB 1.150 70.129 68.868 0.185 0.000 0.931 70 T HN 0.633 nan 8.240 nan 0.000 0.531 71 A N 3.985 126.756 122.820 -0.082 0.000 2.446 71 A HA 0.617 4.937 4.320 -0.000 0.000 0.282 71 A C -0.759 176.729 177.584 -0.160 0.000 1.102 71 A CA -0.703 51.277 52.037 -0.096 0.000 0.737 71 A CB 0.650 19.616 19.000 -0.056 0.000 1.212 71 A HN 0.798 nan 8.150 nan 0.000 0.434 72 L N 2.839 123.935 121.223 -0.212 0.000 2.272 72 L HA 0.500 4.839 4.340 -0.000 0.000 0.289 72 L C -0.533 176.254 176.870 -0.138 0.000 1.032 72 L CA -0.770 53.958 54.840 -0.186 0.000 0.810 72 L CB 1.480 43.390 42.059 -0.248 0.000 1.205 72 L HN 0.674 nan 8.230 nan 0.000 0.422 73 L N 5.168 126.362 121.223 -0.047 0.000 2.282 73 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 73 L C -0.558 176.352 176.870 0.067 0.000 1.033 73 L CA -0.124 54.694 54.840 -0.037 0.000 0.807 73 L CB 1.601 43.632 42.059 -0.046 0.000 1.209 73 L HN 0.263 nan 8.230 nan 0.000 0.423 74 V N 5.372 125.289 119.914 0.005 0.000 2.378 74 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 74 V C -0.242 175.904 176.094 0.086 0.000 1.016 74 V CA -0.582 61.775 62.300 0.095 0.000 0.840 74 V CB 1.239 33.078 31.823 0.026 0.000 0.994 74 V HN 0.733 nan 8.190 nan 0.000 0.431 75 Q N 2.965 122.871 119.800 0.176 0.000 2.314 75 Q HA 0.584 4.924 4.340 -0.000 0.000 0.259 75 Q C 0.117 176.218 176.000 0.169 0.000 0.951 75 Q CA -0.312 55.569 55.803 0.129 0.000 0.909 75 Q CB 2.119 30.935 28.738 0.131 0.000 1.236 75 Q HN 0.936 nan 8.270 nan 0.000 0.444 76 T N -1.594 113.008 114.554 0.081 0.000 2.926 76 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 76 T C -1.993 172.736 174.700 0.047 0.000 1.054 76 T CA -1.950 60.181 62.100 0.050 0.000 1.015 76 T CB 1.375 70.241 68.868 -0.002 0.000 1.167 76 T HN 0.282 nan 8.240 nan 0.000 0.526 77 P HA 0.157 nan 4.420 nan 0.000 0.234 77 P C 0.045 177.352 177.300 0.011 0.000 1.167 77 P CA 0.758 63.876 63.100 0.030 0.000 0.763 77 P CB 0.014 31.733 31.700 0.032 0.000 0.835 78 D N -0.642 119.760 120.400 0.004 0.000 2.593 78 D HA 0.417 5.057 4.640 -0.000 0.000 0.241 78 D C 0.569 176.861 176.300 -0.013 0.000 1.257 78 D CA 0.305 54.302 54.000 -0.005 0.000 0.828 78 D CB 0.319 41.116 40.800 -0.004 0.000 1.049 78 D HN 0.105 nan 8.370 nan 0.000 0.490 79 G N -0.149 108.642 108.800 -0.015 0.000 2.541 79 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 79 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 79 G C -0.830 174.049 174.900 -0.036 0.000 1.286 79 G CA -0.573 44.508 45.100 -0.030 0.000 0.894 79 G HN 0.399 nan 8.290 nan 0.000 0.575 80 A N -0.970 121.814 122.820 -0.060 0.000 2.337 80 A HA 0.935 5.255 4.320 -0.000 0.000 0.331 80 A C -0.096 177.408 177.584 -0.134 0.000 1.137 80 A CA -0.244 51.747 52.037 -0.076 0.000 0.807 80 A CB 1.950 20.902 19.000 -0.080 0.000 1.250 80 A HN 1.938 nan 8.150 nan 0.000 0.468 81 V N 1.700 121.507 119.914 -0.179 0.000 2.555 81 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 81 V C -0.763 175.148 176.094 -0.305 0.000 1.038 81 V CA -0.537 61.567 62.300 -0.326 0.000 0.887 81 V CB 1.422 32.904 31.823 -0.568 0.000 0.991 81 V HN 0.804 nan 8.190 nan 0.000 0.434 82 L N 5.495 126.529 121.223 -0.315 0.000 2.313 82 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 82 L C -1.001 175.674 176.870 -0.326 0.000 1.013 82 L CA -0.103 54.577 54.840 -0.266 0.000 0.816 82 L CB 1.423 43.370 42.059 -0.187 0.000 1.236 82 L HN 0.551 nan 8.230 nan 0.000 0.419 83 L N 5.550 126.587 121.223 -0.311 0.000 2.277 83 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 83 L C -0.771 176.043 176.870 -0.093 0.000 1.028 83 L CA -0.343 54.347 54.840 -0.249 0.000 0.835 83 L CB 0.830 42.711 42.059 -0.297 0.000 1.215 83 L HN 0.630 nan 8.230 nan 0.000 0.425 84 D N 2.325 122.719 120.400 -0.010 0.000 10.847 84 D HA -0.131 4.509 4.640 -0.000 0.000 0.350 84 D C 0.617 176.907 176.300 -0.016 0.000 3.129 84 D CA 1.299 55.323 54.000 0.040 0.000 2.659 84 D CB 0.004 40.899 40.800 0.159 0.000 1.194 84 D HN 0.764 nan 8.370 nan 0.000 0.939 85 G N -0.204 108.592 108.800 -0.006 0.000 3.342 85 G HA2 0.585 4.545 3.960 -0.000 0.000 0.252 85 G HA3 0.585 4.545 3.960 -0.000 0.000 0.252 85 G C 0.850 175.746 174.900 -0.007 0.000 1.011 85 G CA 1.150 46.239 45.100 -0.018 0.000 0.869 85 G HN 1.271 nan 8.290 nan 0.000 0.514 86 G N 0.727 109.520 108.800 -0.013 0.000 2.498 86 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.245 86 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.245 86 G C 0.351 175.214 174.900 -0.061 0.000 1.204 86 G CA 0.046 45.118 45.100 -0.047 0.000 0.933 86 G HN 0.248 nan 8.290 nan 0.000 0.574 90 Q N 0.481 120.315 119.800 0.057 0.000 2.482 90 Q HA 0.151 4.491 4.340 -0.000 0.000 0.209 90 Q C 1.181 177.210 176.000 0.049 0.000 0.961 90 Q CA 0.722 56.554 55.803 0.047 0.000 0.945 90 Q CB -0.165 28.595 28.738 0.036 0.000 1.012 90 Q HN 0.468 nan 8.270 nan 0.000 0.515 91 M N 0.193 119.826 119.600 0.056 0.000 2.561 91 M HA 0.168 4.648 4.480 -0.000 0.000 0.238 91 M C 1.899 178.250 176.300 0.085 0.000 1.131 91 M CA 0.498 55.848 55.300 0.084 0.000 1.046 91 M CB 0.085 32.737 32.600 0.087 0.000 1.532 91 M HN 0.302 nan 8.290 nan 0.000 0.497 92 A N 0.266 123.116 122.820 0.051 0.000 1.883 92 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 92 A C 2.300 179.895 177.584 0.018 0.000 1.186 92 A CA 2.314 54.366 52.037 0.026 0.000 0.624 92 A CB -0.721 18.291 19.000 0.020 0.000 0.822 92 A HN 0.417 nan 8.150 nan 0.000 0.444 93 S N -1.479 114.243 115.700 0.036 0.000 2.368 93 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 93 S C 1.902 176.519 174.600 0.029 0.000 1.029 93 S CA 1.414 59.628 58.200 0.024 0.000 0.988 93 S CB -0.508 62.710 63.200 0.031 0.000 0.838 93 S HN 0.867 nan 8.310 nan 0.000 0.462 94 H N 1.823 120.883 119.070 -0.016 0.000 2.352 94 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 94 H C 1.793 177.101 175.328 -0.033 0.000 1.097 94 H CA 1.594 57.630 56.048 -0.020 0.000 1.311 94 H CB -0.491 29.265 29.762 -0.011 0.000 1.377 94 H HN 0.272 nan 8.280 nan 0.000 0.504 95 L N -0.305 120.809 121.223 -0.181 0.000 2.046 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 95 L C 2.611 179.358 176.870 -0.205 0.000 1.077 95 L CA 1.139 55.839 54.840 -0.232 0.000 0.747 95 L CB -0.439 41.560 42.059 -0.100 0.000 0.896 95 L HN 0.315 nan 8.230 nan 0.000 0.432 96 L N -0.613 120.531 121.223 -0.132 0.000 2.093 96 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 96 L C 2.255 179.048 176.870 -0.128 0.000 1.085 96 L CA 0.979 55.752 54.840 -0.111 0.000 0.755 96 L CB -0.612 41.406 42.059 -0.069 0.000 0.904 96 L HN 0.276 nan 8.230 nan 0.000 0.435 97 D N -0.067 120.252 120.400 -0.135 0.000 2.117 97 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 97 D C 1.954 178.148 176.300 -0.177 0.000 0.987 97 D CA 1.065 54.989 54.000 -0.127 0.000 0.829 97 D CB -0.268 40.481 40.800 -0.085 0.000 0.961 97 D HN 0.221 nan 8.370 nan 0.000 0.460 98 N N 0.036 118.571 118.700 -0.276 0.000 2.188 98 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 98 N C 1.898 177.263 175.510 -0.242 0.000 1.018 98 N CA 0.517 53.402 53.050 -0.276 0.000 0.858 98 N CB -0.203 38.068 38.487 -0.361 0.000 0.989 98 N HN 0.239 nan 8.380 nan 0.000 0.426 99 M N 0.604 120.074 119.600 -0.216 0.000 2.086 99 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 99 M C 2.116 178.308 176.300 -0.180 0.000 1.067 99 M CA 1.410 56.593 55.300 -0.195 0.000 1.116 99 M CB -0.151 32.355 32.600 -0.155 0.000 1.348 99 M HN 0.040 nan 8.290 nan 0.000 0.407 100 K N 0.487 120.797 120.400 -0.149 0.000 2.063 100 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 100 K C 1.911 178.429 176.600 -0.136 0.000 1.048 100 K CA 1.545 57.758 56.287 -0.123 0.000 0.928 100 K CB -0.126 32.316 32.500 -0.096 0.000 0.713 100 K HN 0.306 nan 8.250 nan 0.000 0.442 101 A N 1.438 124.166 122.820 -0.154 0.000 1.978 101 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 101 A C 1.831 179.280 177.584 -0.226 0.000 1.170 101 A CA 1.173 53.112 52.037 -0.164 0.000 0.636 101 A CB -0.316 18.589 19.000 -0.159 0.000 0.810 101 A HN 0.248 nan 8.150 nan 0.000 0.448 102 R N -1.281 119.043 120.500 -0.293 0.000 2.313 102 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 102 R C 1.233 177.382 176.300 -0.252 0.000 0.958 102 R CA 0.748 56.616 56.100 -0.387 0.000 1.047 102 R CB -0.385 29.595 30.300 -0.533 0.000 0.955 102 R HN 0.819 nan 8.270 nan 0.000 0.481 103 G N 0.730 109.424 108.800 -0.177 0.000 2.143 103 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 103 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 103 G C 0.019 174.854 174.900 -0.108 0.000 0.981 103 G CA 0.090 45.117 45.100 -0.122 0.000 0.665 103 G HN 0.159 nan 8.290 nan 0.000 0.528 104 V N 2.461 122.298 119.914 -0.127 0.000 2.333 104 V HA 0.605 4.725 4.120 -0.000 0.000 0.274 104 V C 1.067 177.103 176.094 -0.095 0.000 1.028 104 V CA 0.124 62.359 62.300 -0.108 0.000 0.851 104 V CB 1.030 32.778 31.823 -0.125 0.000 1.000 104 V HN 0.678 nan 8.190 nan 0.000 0.456 105 T N 3.303 117.811 114.554 -0.075 0.000 2.874 105 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 105 T C -1.653 173.009 174.700 -0.064 0.000 0.994 105 T CA -1.812 60.249 62.100 -0.065 0.000 1.015 105 T CB 1.497 70.334 68.868 -0.052 0.000 1.028 105 T HN 0.352 nan 8.240 nan 0.000 0.523 106 P HA -0.105 nan 4.420 nan 0.000 0.216 106 P C 1.627 178.897 177.300 -0.050 0.000 1.154 106 P CA 1.073 64.141 63.100 -0.053 0.000 0.865 106 P CB 0.054 31.727 31.700 -0.044 0.000 0.789 107 R N -0.505 119.968 120.500 -0.044 0.000 2.115 107 R HA -0.110 4.229 4.340 -0.000 0.000 0.230 107 R C 1.530 177.803 176.300 -0.045 0.000 1.111 107 R CA 1.368 57.444 56.100 -0.040 0.000 0.976 107 R CB -0.470 29.810 30.300 -0.034 0.000 0.870 107 R HN 0.111 nan 8.270 nan 0.000 0.445 108 D N 0.240 120.609 120.400 -0.050 0.000 2.269 108 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 108 D C 0.129 176.390 176.300 -0.064 0.000 0.963 108 D CA 0.461 54.429 54.000 -0.053 0.000 0.864 108 D CB -0.020 40.746 40.800 -0.056 0.000 0.936 108 D HN 0.097 nan 8.370 nan 0.000 0.505 109 L N 1.444 122.624 121.223 -0.072 0.000 2.456 109 L HA 0.092 4.432 4.340 -0.000 0.000 0.277 109 L C 1.236 178.054 176.870 -0.087 0.000 1.124 109 L CA 0.286 55.073 54.840 -0.088 0.000 0.880 109 L CB 0.418 42.422 42.059 -0.093 0.000 1.192 109 L HN -0.253 nan 8.230 nan 0.000 0.463 110 R N 3.382 123.822 120.500 -0.100 0.000 2.195 110 R HA 0.314 4.654 4.340 -0.000 0.000 0.197 110 R C -0.769 175.459 176.300 -0.121 0.000 0.990 110 R CA -0.015 56.027 56.100 -0.095 0.000 1.048 110 R CB 0.400 30.647 30.300 -0.088 0.000 0.997 110 R HN 0.471 nan 8.270 nan 0.000 0.502 111 L N 0.657 121.779 121.223 -0.170 0.000 2.455 111 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 111 L C -1.572 175.140 176.870 -0.262 0.000 0.968 111 L CA -0.538 54.169 54.840 -0.222 0.000 0.827 111 L CB 2.088 43.970 42.059 -0.295 0.000 1.317 111 L HN -0.101 nan 8.230 nan 0.000 0.407 112 I N 5.505 125.935 120.570 -0.232 0.000 2.406 112 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 112 I C -0.774 175.174 176.117 -0.281 0.000 0.999 112 I CA -0.489 60.670 61.300 -0.235 0.000 1.124 112 I CB 1.623 39.540 38.000 -0.139 0.000 1.289 112 I HN 0.471 nan 8.210 nan 0.000 0.441 113 L N 6.637 127.623 121.223 -0.394 0.000 2.322 113 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 113 L C -0.800 175.974 176.870 -0.162 0.000 1.012 113 L CA -0.869 53.709 54.840 -0.436 0.000 0.815 113 L CB 1.955 43.349 42.059 -1.108 0.000 1.295 113 L HN 0.390 nan 8.230 nan 0.000 0.438 114 L N 0.075 121.354 121.223 0.094 0.000 2.401 114 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 114 L C 0.849 177.935 176.870 0.361 0.000 0.991 114 L CA -0.379 54.573 54.840 0.186 0.000 0.818 114 L CB 2.323 44.458 42.059 0.127 0.000 1.321 114 L HN 0.821 nan 8.230 nan 0.000 0.413 115 S N 0.348 116.185 115.700 0.228 0.000 2.335 115 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 115 S C 0.446 175.128 174.600 0.137 0.000 1.032 115 S CA 0.721 58.990 58.200 0.114 0.000 0.985 115 S CB -0.251 62.855 63.200 -0.158 0.000 0.896 115 S HN 0.827 nan 8.310 nan 0.000 0.445 116 H N -1.459 117.618 119.070 0.011 0.000 3.064 116 H HA 0.636 5.192 4.556 -0.000 0.000 0.352 116 H C -1.239 174.142 175.328 0.090 0.000 1.260 116 H CA -0.510 55.548 56.048 0.017 0.000 1.160 116 H CB 1.218 30.971 29.762 -0.015 0.000 1.879 116 H HN 0.266 nan 8.280 nan 0.000 0.544 117 A N 2.719 125.624 122.820 0.141 0.000 3.197 117 A HA 0.188 4.508 4.320 -0.000 0.000 0.263 117 A C -0.295 177.494 177.584 0.342 0.000 1.524 117 A CA -0.329 51.816 52.037 0.182 0.000 1.176 117 A CB -1.337 17.799 19.000 0.227 0.000 1.096 117 A HN 0.709 nan 8.150 nan 0.000 0.655 118 H N -1.110 118.110 119.070 0.250 0.000 2.495 118 H HA 0.418 4.974 4.556 -0.000 0.000 0.350 118 H C 1.554 176.822 175.328 -0.099 0.000 1.202 118 H CA -0.363 55.867 56.048 0.304 0.000 1.322 118 H CB 1.570 31.688 29.762 0.594 0.000 1.544 118 H HN 0.396 nan 8.280 nan 0.000 0.565 119 A N 1.104 123.956 122.820 0.053 0.000 2.019 119 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 119 A C 1.586 179.127 177.584 -0.072 0.000 1.164 119 A CA 1.786 53.711 52.037 -0.188 0.000 0.644 119 A CB -0.344 18.752 19.000 0.161 0.000 0.805 119 A HN 0.859 nan 8.150 nan 0.000 0.449 120 D N -2.093 118.310 120.400 0.006 0.000 2.340 120 D HA -0.069 4.571 4.640 -0.000 0.000 0.220 120 D C 1.010 176.889 176.300 -0.700 0.000 1.039 120 D CA 0.792 54.686 54.000 -0.177 0.000 0.866 120 D CB -0.406 40.426 40.800 0.055 0.000 0.913 120 D HN 0.641 nan 8.370 nan 0.000 0.523 121 H N -0.282 118.734 119.070 -0.090 0.000 2.824 121 H HA 0.425 4.981 4.556 -0.000 0.000 0.238 121 H C 1.157 176.390 175.328 -0.158 0.000 0.931 121 H CA 0.650 56.604 56.048 -0.157 0.000 1.090 121 H CB 0.558 30.153 29.762 -0.279 0.000 1.433 121 H HN 0.246 nan 8.280 nan 0.000 0.437 122 A N 1.055 123.772 122.820 -0.171 0.000 2.431 122 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 122 A C 2.284 179.675 177.584 -0.321 0.000 1.230 122 A CA 0.643 52.559 52.037 -0.202 0.000 0.928 122 A CB -0.360 18.541 19.000 -0.165 0.000 1.006 122 A HN 0.320 nan 8.150 nan 0.000 0.520 123 G N 2.034 110.617 108.800 -0.362 0.000 2.556 123 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 123 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 123 G C -0.153 174.737 174.900 -0.016 0.000 1.156 123 G CA 1.645 46.605 45.100 -0.234 0.000 0.766 123 G HN 0.534 nan 8.290 nan 0.000 0.583 124 P HA 0.221 nan 4.420 nan 0.000 0.262 124 P C 1.563 178.881 177.300 0.030 0.000 1.304 124 P CA -0.084 63.032 63.100 0.028 0.000 0.859 124 P CB 0.600 32.309 31.700 0.016 0.000 1.310 125 V N 1.164 121.100 119.914 0.035 0.000 2.295 125 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 125 V C 2.794 178.917 176.094 0.047 0.000 1.049 125 V CA 2.368 64.688 62.300 0.034 0.000 1.024 125 V CB -1.530 30.320 31.823 0.045 0.000 0.648 125 V HN 0.136 nan 8.190 nan 0.000 0.447 126 A N -0.276 122.594 122.820 0.084 0.000 1.892 126 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 126 A C 2.303 179.911 177.584 0.040 0.000 1.188 126 A CA 2.363 54.440 52.037 0.066 0.000 0.631 126 A CB -0.607 18.444 19.000 0.085 0.000 0.822 126 A HN 0.650 nan 8.150 nan 0.000 0.447 127 E N -0.304 119.921 120.200 0.042 0.000 2.077 127 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 127 E C 1.975 178.581 176.600 0.010 0.000 0.989 127 E CA 1.061 57.477 56.400 0.026 0.000 0.800 127 E CB -0.224 29.495 29.700 0.031 0.000 0.746 127 E HN 0.625 nan 8.360 nan 0.000 0.452 128 L N 0.665 121.891 121.223 0.004 0.000 2.083 128 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 128 L C 2.639 179.498 176.870 -0.018 0.000 1.083 128 L CA 1.320 56.152 54.840 -0.015 0.000 0.752 128 L CB -0.334 41.709 42.059 -0.026 0.000 0.899 128 L HN 0.084 nan 8.230 nan 0.000 0.433 129 K N -0.134 120.261 120.400 -0.009 0.000 2.057 129 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 129 K C 2.225 178.819 176.600 -0.010 0.000 1.049 129 K CA 1.228 57.508 56.287 -0.012 0.000 0.931 129 K CB -0.112 32.386 32.500 -0.002 0.000 0.714 129 K HN 0.309 nan 8.250 nan 0.000 0.440 130 R N 0.332 120.830 120.500 -0.003 0.000 2.148 130 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 130 R C 1.934 178.229 176.300 -0.009 0.000 1.103 130 R CA 0.991 57.089 56.100 -0.003 0.000 0.983 130 R CB -0.017 30.284 30.300 0.003 0.000 0.874 130 R HN 0.135 nan 8.270 nan 0.000 0.451 131 R N 0.039 120.531 120.500 -0.013 0.000 2.334 131 R HA 0.058 4.397 4.340 -0.000 0.000 0.212 131 R C 0.507 176.791 176.300 -0.026 0.000 0.897 131 R CA 0.560 56.650 56.100 -0.017 0.000 1.056 131 R CB 0.863 31.154 30.300 -0.016 0.000 1.046 131 R HN 0.188 nan 8.270 nan 0.000 0.513 132 T N -5.423 109.113 114.554 -0.029 0.000 2.804 132 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 132 T C 1.030 175.708 174.700 -0.036 0.000 1.099 132 T CA -0.537 61.540 62.100 -0.038 0.000 1.011 132 T CB 1.738 70.576 68.868 -0.049 0.000 1.291 132 T HN -0.026 nan 8.240 nan 0.000 0.523 133 G N -0.190 108.585 108.800 -0.042 0.000 2.776 133 G HA2 0.404 4.364 3.960 -0.000 0.000 0.209 133 G HA3 0.404 4.364 3.960 -0.000 0.000 0.209 133 G C 0.660 175.532 174.900 -0.048 0.000 1.145 133 G CA 0.174 45.250 45.100 -0.041 0.000 0.791 133 G HN 1.179 nan 8.290 nan 0.000 0.530 134 A N 0.210 122.997 122.820 -0.055 0.000 2.425 134 A HA 0.612 4.931 4.320 -0.000 0.000 0.249 134 A C 0.294 177.844 177.584 -0.058 0.000 1.084 134 A CA -0.087 51.909 52.037 -0.069 0.000 0.781 134 A CB 0.580 19.532 19.000 -0.081 0.000 1.019 134 A HN 0.297 nan 8.150 nan 0.000 0.490 135 K N 0.884 121.244 120.400 -0.067 0.000 2.267 135 K HA 0.601 4.921 4.320 -0.000 0.000 0.246 135 K C -1.276 175.282 176.600 -0.070 0.000 0.954 135 K CA -0.756 55.498 56.287 -0.054 0.000 0.824 135 K CB 2.278 34.750 32.500 -0.047 0.000 1.167 135 K HN 0.399 nan 8.250 nan 0.000 0.431 136 V N 1.671 121.557 119.914 -0.046 0.000 2.427 136 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 136 V C -0.476 175.602 176.094 -0.027 0.000 1.034 136 V CA -0.671 61.602 62.300 -0.045 0.000 0.893 136 V CB 1.344 33.160 31.823 -0.012 0.000 0.982 136 V HN 0.893 nan 8.190 nan 0.000 0.452 137 A N 4.148 126.945 122.820 -0.037 0.000 2.331 137 A HA 0.991 5.311 4.320 -0.000 0.000 0.320 137 A C -0.207 177.442 177.584 0.108 0.000 1.138 137 A CA -0.058 51.996 52.037 0.027 0.000 0.790 137 A CB 1.417 20.421 19.000 0.008 0.000 1.206 137 A HN 1.500 nan 8.150 nan 0.000 0.470 138 A N 2.464 125.371 122.820 0.145 0.000 2.610 138 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 138 A C -0.543 177.116 177.584 0.126 0.000 1.086 138 A CA -0.671 51.470 52.037 0.173 0.000 0.677 138 A CB 0.769 19.836 19.000 0.111 0.000 1.278 138 A HN 1.346 nan 8.150 nan 0.000 0.414 139 N N 0.616 119.346 118.700 0.050 0.000 2.354 139 N HA 0.449 5.188 4.740 -0.000 0.000 0.246 139 N C 1.128 176.617 175.510 -0.036 0.000 1.285 139 N CA 0.225 53.262 53.050 -0.022 0.000 0.925 139 N CB 0.549 38.793 38.487 -0.406 0.000 1.174 139 N HN 0.979 nan 8.380 nan 0.000 0.478 140 A N 0.120 122.931 122.820 -0.015 0.000 1.908 140 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 140 A C 1.888 179.444 177.584 -0.047 0.000 1.181 140 A CA 1.374 53.403 52.037 -0.012 0.000 0.627 140 A CB -0.711 18.294 19.000 0.007 0.000 0.818 140 A HN 0.771 nan 8.150 nan 0.000 0.445 141 E N 0.072 120.213 120.200 -0.098 0.000 2.051 141 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 141 E C 2.383 178.941 176.600 -0.069 0.000 0.991 141 E CA 1.442 57.779 56.400 -0.105 0.000 0.799 141 E CB -0.507 29.097 29.700 -0.160 0.000 0.748 141 E HN 0.566 nan 8.360 nan 0.000 0.449 142 S N 0.919 116.575 115.700 -0.074 0.000 2.382 142 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 142 S C 2.060 176.679 174.600 0.032 0.000 1.027 142 S CA 0.995 59.191 58.200 -0.005 0.000 0.991 142 S CB -0.127 63.076 63.200 0.005 0.000 0.823 142 S HN 0.387 nan 8.310 nan 0.000 0.469 143 A N 0.956 123.787 122.820 0.018 0.000 1.898 143 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 143 A C 2.319 179.917 177.584 0.023 0.000 1.181 143 A CA 1.360 53.416 52.037 0.030 0.000 0.620 143 A CB -0.793 18.221 19.000 0.024 0.000 0.819 143 A HN 0.346 nan 8.150 nan 0.000 0.442 144 V N -0.419 119.497 119.914 0.005 0.000 2.358 144 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 144 V C 2.472 178.568 176.094 0.003 0.000 1.047 144 V CA 1.844 64.142 62.300 -0.005 0.000 1.035 144 V CB -0.627 31.183 31.823 -0.023 0.000 0.658 144 V HN 0.569 nan 8.190 nan 0.000 0.452 145 L N -0.409 120.825 121.223 0.020 0.000 2.056 145 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 145 L C 2.155 179.075 176.870 0.083 0.000 1.078 145 L CA 1.793 56.665 54.840 0.054 0.000 0.749 145 L CB -0.643 41.469 42.059 0.088 0.000 0.901 145 L HN 0.279 nan 8.230 nan 0.000 0.433 146 L N -0.195 121.098 121.223 0.116 0.000 2.046 146 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 146 L C 2.472 179.370 176.870 0.047 0.000 1.077 146 L CA 2.000 56.936 54.840 0.159 0.000 0.747 146 L CB -0.928 41.226 42.059 0.158 0.000 0.896 146 L HN 0.270 nan 8.230 nan 0.000 0.432 147 A N -0.798 122.035 122.820 0.022 0.000 2.070 147 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 147 A C 2.241 179.800 177.584 -0.043 0.000 1.159 147 A CA 1.359 53.392 52.037 -0.006 0.000 0.656 147 A CB -0.520 18.480 19.000 -0.001 0.000 0.800 147 A HN 0.508 nan 8.150 nan 0.000 0.453 148 R N -1.217 119.247 120.500 -0.061 0.000 2.317 148 R HA 0.164 4.504 4.340 -0.000 0.000 0.208 148 R C 1.150 177.339 176.300 -0.186 0.000 0.914 148 R CA 0.482 56.529 56.100 -0.089 0.000 1.060 148 R CB -0.131 30.133 30.300 -0.060 0.000 1.015 148 R HN 0.612 nan 8.270 nan 0.000 0.498 149 G N 1.040 109.645 108.800 -0.325 0.000 2.258 149 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.274 149 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.274 149 G C 0.830 175.187 174.900 -0.905 0.000 1.021 149 G CA 0.613 45.246 45.100 -0.778 0.000 0.798 149 G HN 0.553 nan 8.290 nan 0.000 0.507 150 G N -1.722 106.835 108.800 -0.405 0.000 2.189 150 G HA2 0.007 3.967 3.960 -0.000 0.000 0.267 150 G HA3 0.007 3.967 3.960 -0.000 0.000 0.267 150 G C 1.015 175.934 174.900 0.032 0.000 0.975 150 G CA 1.489 46.606 45.100 0.029 0.000 0.644 150 G HN 2.437 nan 8.290 nan 0.000 0.537 151 S N -0.337 115.329 115.700 -0.057 0.000 2.589 151 S HA 0.403 4.873 4.470 -0.000 0.000 0.265 151 S C 0.591 175.190 174.600 -0.002 0.000 1.342 151 S CA 0.913 59.101 58.200 -0.019 0.000 1.005 151 S CB 1.224 64.398 63.200 -0.043 0.000 0.909 151 S HN 1.479 nan 8.310 nan 0.000 0.555 152 D N -0.131 120.268 120.400 -0.001 0.000 2.686 152 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 152 D C -0.533 175.752 176.300 -0.025 0.000 1.160 152 D CA 1.194 55.184 54.000 -0.016 0.000 0.645 152 D CB -1.750 39.031 40.800 -0.030 0.000 1.039 152 D HN 0.812 nan 8.370 nan 0.000 0.423 153 D N -0.781 119.623 120.400 0.007 0.000 2.414 153 D HA 0.092 4.731 4.640 -0.000 0.000 0.242 153 D C 1.891 178.101 176.300 -0.150 0.000 1.129 153 D CA -0.297 53.693 54.000 -0.017 0.000 0.885 153 D CB 0.539 41.382 40.800 0.072 0.000 1.198 153 D HN 0.222 nan 8.370 nan 0.000 0.437 154 L N 2.524 123.580 121.223 -0.279 0.000 2.127 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 154 L C 1.499 177.960 176.870 -0.681 0.000 1.089 154 L CA 1.034 55.575 54.840 -0.499 0.000 0.757 154 L CB -0.499 41.167 42.059 -0.655 0.000 0.899 154 L HN 0.637 nan 8.230 nan 0.000 0.434 155 H N -2.683 116.143 119.070 -0.405 0.000 2.800 155 H HA 0.129 4.685 4.556 -0.000 0.000 0.257 155 H C 1.520 176.762 175.328 -0.143 0.000 0.967 155 H CA 0.384 56.180 56.048 -0.419 0.000 1.192 155 H CB 0.456 29.678 29.762 -0.901 0.000 1.441 155 H HN 0.209 nan 8.280 nan 0.000 0.461 156 F N 1.211 121.203 119.950 0.069 0.000 2.721 156 F HA 0.375 4.902 4.527 -0.000 0.000 0.301 156 F C 1.623 177.428 175.800 0.009 0.000 1.096 156 F CA 0.320 58.345 58.000 0.042 0.000 1.308 156 F CB -0.059 38.939 39.000 -0.004 0.000 1.086 156 F HN 0.181 nan 8.300 nan 0.000 0.587 161 G N 0.334 109.164 108.800 0.050 0.000 2.464 161 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 161 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 161 G C 0.817 175.674 174.900 -0.072 0.000 1.138 161 G CA 0.450 45.551 45.100 0.002 0.000 0.793 161 G HN 0.303 nan 8.290 nan 0.000 0.539 162 I N 2.196 122.715 120.570 -0.085 0.000 2.796 162 I HA 0.208 4.378 4.170 -0.000 0.000 0.279 162 I C -0.009 176.115 176.117 0.011 0.000 1.289 162 I CA -0.509 60.654 61.300 -0.228 0.000 1.021 162 I CB 1.247 38.885 38.000 -0.604 0.000 1.414 162 I HN 0.017 nan 8.210 nan 0.000 0.562 163 T N 0.410 115.002 114.554 0.063 0.000 2.923 163 T HA 0.792 5.142 4.350 -0.000 0.000 0.281 163 T C -0.550 174.278 174.700 0.213 0.000 0.995 163 T CA -0.467 61.679 62.100 0.077 0.000 0.985 163 T CB 2.107 70.971 68.868 -0.006 0.000 1.114 163 T HN 0.400 nan 8.240 nan 0.000 0.548 164 Y N -3.480 116.858 120.300 0.064 0.000 2.713 164 Y HA 0.659 5.209 4.550 -0.000 0.000 0.335 164 Y C -3.431 172.504 175.900 0.059 0.000 1.222 164 Y CA -2.885 55.259 58.100 0.072 0.000 1.061 164 Y CB -0.255 38.260 38.460 0.092 0.000 1.314 164 Y HN 0.465 nan 8.280 nan 0.000 0.453 165 P HA 0.174 nan 4.420 nan 0.000 0.267 165 P C -2.422 174.905 177.300 0.044 0.000 1.209 165 P CA -0.402 62.749 63.100 0.084 0.000 0.763 165 P CB 0.328 32.101 31.700 0.122 0.000 0.816 169 N N 0.658 119.377 118.700 0.031 0.000 2.430 169 N HA 0.624 5.364 4.740 -0.000 0.000 0.292 169 N C 0.020 175.545 175.510 0.024 0.000 1.051 169 N CA 0.268 53.332 53.050 0.023 0.000 0.917 169 N CB 1.926 40.421 38.487 0.014 0.000 1.164 169 N HN 1.029 nan 8.380 nan 0.000 0.484 170 A N 0.931 123.766 122.820 0.026 0.000 2.388 170 A HA 0.205 4.525 4.320 -0.000 0.000 0.257 170 A C 0.603 178.197 177.584 0.017 0.000 1.095 170 A CA -0.220 51.832 52.037 0.025 0.000 0.791 170 A CB 0.388 19.409 19.000 0.035 0.000 1.029 170 A HN 0.647 nan 8.150 nan 0.000 0.489 171 D N -0.004 120.402 120.400 0.010 0.000 2.355 171 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 171 D C 0.616 176.923 176.300 0.012 0.000 1.010 171 D CA 0.761 54.764 54.000 0.006 0.000 0.875 171 D CB 0.445 41.241 40.800 -0.006 0.000 0.966 171 D HN 0.596 nan 8.370 nan 0.000 0.512 172 R N 0.795 121.308 120.500 0.021 0.000 2.564 172 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 172 R C -1.611 174.724 176.300 0.058 0.000 1.031 172 R CA -0.524 55.597 56.100 0.035 0.000 0.904 172 R CB 1.714 32.032 30.300 0.030 0.000 1.199 172 R HN -0.240 nan 8.270 nan 0.000 0.443 173 I N 5.816 126.424 120.570 0.064 0.000 2.359 173 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 173 I C 0.315 176.502 176.117 0.116 0.000 0.987 173 I CA -0.654 60.697 61.300 0.085 0.000 1.225 173 I CB 1.462 39.501 38.000 0.066 0.000 1.366 173 I HN 0.481 nan 8.210 nan 0.000 0.466 174 V N 4.951 124.967 119.914 0.171 0.000 2.667 174 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 174 V C -0.083 176.176 176.094 0.275 0.000 1.048 174 V CA -0.826 61.600 62.300 0.211 0.000 0.928 174 V CB 2.305 34.303 31.823 0.292 0.000 1.004 174 V HN 0.563 nan 8.190 nan 0.000 0.444 175 M N 1.931 121.617 119.600 0.143 0.000 2.654 175 M HA 0.480 4.960 4.480 -0.000 0.000 0.310 175 M C -0.355 175.692 176.300 -0.422 0.000 1.211 175 M CA -0.517 54.779 55.300 -0.007 0.000 0.947 175 M CB 1.225 33.790 32.600 -0.059 0.000 1.647 175 M HN 0.961 nan 8.290 nan 0.000 0.481 176 D N 0.574 120.300 120.400 -1.124 0.000 2.493 176 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 176 D C 1.176 177.105 176.300 -0.618 0.000 1.142 176 D CA 1.878 55.019 54.000 -1.432 0.000 0.872 176 D CB 0.522 40.534 40.800 -1.313 0.000 1.173 176 D HN 0.820 nan 8.370 nan 0.000 0.467 177 G N 3.187 111.677 108.800 -0.516 0.000 2.184 177 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 177 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 177 G C 0.438 175.213 174.900 -0.208 0.000 0.975 177 G CA 0.537 45.426 45.100 -0.351 0.000 0.642 177 G HN 0.653 nan 8.290 nan 0.000 0.536 178 E N 0.337 120.440 120.200 -0.161 0.000 2.373 178 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 178 E C 0.787 177.423 176.600 0.059 0.000 1.032 178 E CA -0.037 56.344 56.400 -0.032 0.000 0.889 178 E CB 0.975 30.684 29.700 0.016 0.000 0.984 178 E HN 0.892 nan 8.360 nan 0.000 0.425 179 V N 2.501 122.472 119.914 0.094 0.000 2.547 179 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 179 V C -0.339 175.869 176.094 0.190 0.000 1.040 179 V CA -0.721 61.682 62.300 0.171 0.000 0.913 179 V CB 1.323 33.219 31.823 0.121 0.000 0.992 179 V HN 0.592 nan 8.190 nan 0.000 0.449 180 I N 3.123 123.851 120.570 0.264 0.000 2.465 180 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 180 I C -0.133 176.124 176.117 0.232 0.000 1.014 180 I CA -0.274 61.142 61.300 0.193 0.000 1.093 180 I CB 2.375 40.452 38.000 0.127 0.000 1.267 180 I HN 0.707 nan 8.210 nan 0.000 0.431 181 T N 5.615 120.255 114.554 0.143 0.000 2.779 181 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 181 T C -0.433 174.324 174.700 0.095 0.000 0.987 181 T CA -0.468 61.704 62.100 0.121 0.000 0.966 181 T CB 1.593 70.500 68.868 0.065 0.000 0.933 181 T HN 0.195 nan 8.240 nan 0.000 0.442 182 V N 2.306 122.292 119.914 0.120 0.000 2.483 182 V HA 0.620 4.740 4.120 -0.000 0.000 0.297 182 V C 0.971 177.085 176.094 0.033 0.000 1.027 182 V CA -0.786 61.555 62.300 0.068 0.000 0.855 182 V CB 1.335 33.201 31.823 0.071 0.000 0.995 182 V HN 1.158 nan 8.190 nan 0.000 0.424 183 G N 3.499 112.303 108.800 0.007 0.000 2.422 183 G HA2 0.043 4.003 3.960 -0.000 0.000 0.301 183 G HA3 0.043 4.003 3.960 -0.000 0.000 0.301 183 G C 1.256 176.135 174.900 -0.034 0.000 0.981 183 G CA 0.963 46.057 45.100 -0.011 0.000 0.994 183 G HN 2.409 nan 8.290 nan 0.000 0.514 184 G N -1.806 106.977 108.800 -0.027 0.000 2.184 184 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 184 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 184 G C 0.345 175.193 174.900 -0.088 0.000 0.975 184 G CA 0.445 45.518 45.100 -0.045 0.000 0.642 184 G HN 1.134 nan 8.290 nan 0.000 0.536 185 I N 1.356 121.852 120.570 -0.123 0.000 2.331 185 I HA 0.416 4.585 4.170 -0.000 0.000 0.292 185 I C 0.574 176.532 176.117 -0.266 0.000 0.998 185 I CA -0.958 60.193 61.300 -0.248 0.000 1.267 185 I CB 1.382 39.153 38.000 -0.382 0.000 1.386 185 I HN -0.120 nan 8.210 nan 0.000 0.476 186 V N 7.523 127.299 119.914 -0.231 0.000 2.333 186 V HA 0.326 4.446 4.120 -0.000 0.000 0.274 186 V C -0.255 175.775 176.094 -0.105 0.000 1.028 186 V CA -0.502 61.751 62.300 -0.079 0.000 0.851 186 V CB 0.647 32.477 31.823 0.012 0.000 1.000 186 V HN 0.332 nan 8.190 nan 0.000 0.456 187 F N 2.439 122.487 119.950 0.162 0.000 2.405 187 F HA 0.519 5.046 4.527 -0.000 0.000 0.355 187 F C 0.887 176.944 175.800 0.427 0.000 1.121 187 F CA -0.241 57.944 58.000 0.308 0.000 1.112 187 F CB 1.547 40.593 39.000 0.077 0.000 1.126 187 F HN 0.329 nan 8.300 nan 0.000 0.481 188 T N 2.918 117.841 114.554 0.616 0.000 2.797 188 T HA 0.661 5.010 4.350 -0.000 0.000 0.279 188 T C -0.237 174.570 174.700 0.179 0.000 0.991 188 T CA -0.646 61.646 62.100 0.321 0.000 0.979 188 T CB 1.413 70.361 68.868 0.133 0.000 0.943 188 T HN 0.671 nan 8.240 nan 0.000 0.444 189 A N 3.174 125.861 122.820 -0.221 0.000 2.328 189 A HA 0.536 4.856 4.320 -0.000 0.000 0.284 189 A C -0.294 176.973 177.584 -0.529 0.000 1.160 189 A CA -0.552 51.086 52.037 -0.666 0.000 0.818 189 A CB 0.236 18.821 19.000 -0.692 0.000 1.087 189 A HN 0.955 nan 8.150 nan 0.000 0.504 190 H N 3.313 122.256 119.070 -0.212 0.000 2.866 190 H HA 0.272 4.828 4.556 -0.000 0.000 0.287 190 H C -0.772 174.585 175.328 0.048 0.000 1.106 190 H CA -0.495 55.502 56.048 -0.085 0.000 1.396 190 H CB 0.441 30.175 29.762 -0.046 0.000 1.469 190 H HN 0.536 nan 8.280 nan 0.000 0.500 194 A N 0.681 123.432 122.820 -0.115 0.000 2.565 194 A HA 0.624 4.944 4.320 -0.000 0.000 0.237 194 A C 1.121 178.524 177.584 -0.302 0.000 1.053 194 A CA 1.515 53.478 52.037 -0.123 0.000 0.755 194 A CB -0.203 18.794 19.000 -0.006 0.000 0.980 194 A HN 1.491 nan 8.150 nan 0.000 0.506 195 G N 0.574 109.178 108.800 -0.326 0.000 4.259 195 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.131 195 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.131 195 G C 0.974 175.671 174.900 -0.339 0.000 2.033 195 G CA 0.845 45.423 45.100 -0.870 0.000 0.934 195 G HN 0.973 nan 8.290 nan 0.000 0.285 196 H N 1.848 120.709 119.070 -0.349 0.000 2.319 196 H HA 0.143 4.699 4.556 -0.000 0.000 0.299 196 H C 1.477 176.871 175.328 0.109 0.000 1.092 196 H CA 2.875 58.957 56.048 0.056 0.000 1.302 196 H CB -0.005 29.672 29.762 -0.140 0.000 1.373 196 H HN 0.640 nan 8.280 nan 0.000 0.497 197 T N -4.470 110.038 114.554 -0.076 0.000 2.916 197 T HA 0.295 4.645 4.350 -0.000 0.000 0.292 197 T C -2.071 172.619 174.700 -0.016 0.000 1.055 197 T CA -1.925 60.139 62.100 -0.061 0.000 1.009 197 T CB 2.127 70.910 68.868 -0.141 0.000 1.118 197 T HN -0.165 nan 8.240 nan 0.000 0.497 198 P HA 0.041 nan 4.420 nan 0.000 0.216 198 P C 1.440 178.645 177.300 -0.159 0.000 1.150 198 P CA 1.220 64.243 63.100 -0.128 0.000 0.843 198 P CB -0.218 31.325 31.700 -0.262 0.000 0.787 199 G N -1.585 107.116 108.800 -0.165 0.000 3.141 199 G HA2 0.007 3.967 3.960 -0.000 0.000 0.218 199 G HA3 0.007 3.967 3.960 -0.000 0.000 0.218 199 G C 0.238 175.005 174.900 -0.220 0.000 1.170 199 G CA -0.040 44.914 45.100 -0.242 0.000 0.769 199 G HN 0.141 nan 8.290 nan 0.000 0.546 200 S N 0.843 116.459 115.700 -0.139 0.000 2.563 200 S HA 0.302 4.772 4.470 -0.000 0.000 0.294 200 S C 0.208 174.725 174.600 -0.139 0.000 1.279 200 S CA 0.490 58.636 58.200 -0.091 0.000 1.069 200 S CB 0.666 63.804 63.200 -0.103 0.000 0.828 200 S HN 0.242 nan 8.310 nan 0.000 0.497 201 T N 2.674 117.167 114.554 -0.101 0.000 2.886 201 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 201 T C -0.384 174.242 174.700 -0.122 0.000 1.012 201 T CA -0.530 61.477 62.100 -0.155 0.000 0.982 201 T CB 1.659 70.363 68.868 -0.273 0.000 1.018 201 T HN 0.662 nan 8.240 nan 0.000 0.451 202 A N 2.435 125.202 122.820 -0.088 0.000 2.301 202 A HA 0.716 5.036 4.320 -0.000 0.000 0.312 202 A C -1.306 176.296 177.584 0.029 0.000 1.182 202 A CA -0.673 51.370 52.037 0.012 0.000 0.826 202 A CB 0.458 19.482 19.000 0.039 0.000 1.134 202 A HN 0.862 nan 8.150 nan 0.000 0.501 203 W N 1.263 122.796 121.300 0.388 0.000 2.529 203 W HA 0.533 5.193 4.660 -0.000 0.000 0.321 203 W C 0.272 177.177 176.519 0.643 0.000 1.047 203 W CA -0.111 57.568 57.345 0.557 0.000 1.216 203 W CB 2.318 32.135 29.460 0.594 0.000 1.357 203 W HN 0.791 nan 8.180 nan 0.000 0.489 204 T N 0.286 115.352 114.554 0.853 0.000 2.863 204 T HA 0.814 5.164 4.350 -0.000 0.000 0.285 204 T C -1.102 174.008 174.700 0.683 0.000 1.009 204 T CA -0.716 61.726 62.100 0.570 0.000 0.989 204 T CB 1.267 70.326 68.868 0.319 0.000 1.004 204 T HN 0.578 nan 8.240 nan 0.000 0.455 205 W N -0.173 121.196 121.300 0.114 0.000 3.074 205 W HA 0.659 5.319 4.660 -0.000 0.000 0.332 205 W C -1.637 174.844 176.519 -0.063 0.000 1.253 205 W CA -1.169 56.124 57.345 -0.087 0.000 1.180 205 W CB 0.684 29.877 29.460 -0.445 0.000 1.445 205 W HN 0.603 nan 8.180 nan 0.000 0.573 206 T N 2.689 117.271 114.554 0.047 0.000 2.756 206 T HA 0.201 4.551 4.350 -0.000 0.000 0.290 206 T C -0.863 173.859 174.700 0.037 0.000 0.985 206 T CA -0.121 61.965 62.100 -0.023 0.000 0.955 206 T CB 0.899 69.766 68.868 -0.002 0.000 0.930 206 T HN 0.444 nan 8.240 nan 0.000 0.451 207 D N 1.550 121.963 120.400 0.022 0.000 2.595 207 D HA 0.601 5.241 4.640 -0.000 0.000 0.268 207 D C 0.068 176.428 176.300 0.099 0.000 1.181 207 D CA -0.236 53.846 54.000 0.136 0.000 1.085 207 D CB 1.801 42.709 40.800 0.180 0.000 1.186 207 D HN 0.564 nan 8.370 nan 0.000 0.621 208 T N -1.922 112.723 114.554 0.152 0.000 2.906 208 T HA 0.779 5.129 4.350 -0.000 0.000 0.295 208 T C -0.542 174.179 174.700 0.035 0.000 1.075 208 T CA -0.948 61.201 62.100 0.082 0.000 1.005 208 T CB 2.310 71.242 68.868 0.105 0.000 1.136 208 T HN 0.434 nan 8.240 nan 0.000 0.498 209 R N 0.918 121.423 120.500 0.008 0.000 2.536 209 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 209 R C -0.948 175.344 176.300 -0.012 0.000 1.113 209 R CA -0.464 55.626 56.100 -0.016 0.000 0.948 209 R CB 0.723 31.007 30.300 -0.026 0.000 1.237 209 R HN 0.797 nan 8.270 nan 0.000 0.441 210 N N 2.768 121.458 118.700 -0.017 0.000 2.705 210 N HA -0.220 4.520 4.740 -0.000 0.000 0.255 210 N C 0.606 176.114 175.510 -0.004 0.000 1.008 210 N CA 1.825 54.868 53.050 -0.011 0.000 0.742 210 N CB -1.050 37.429 38.487 -0.014 0.000 0.906 210 N HN 1.102 nan 8.380 nan 0.000 0.541 211 G N -1.944 106.858 108.800 0.003 0.000 2.245 211 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 211 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 211 G C 0.148 175.055 174.900 0.011 0.000 0.985 211 G CA 1.053 46.158 45.100 0.009 0.000 0.625 211 G HN 0.462 nan 8.290 nan 0.000 0.536 212 K N 0.904 121.308 120.400 0.008 0.000 2.166 212 K HA 0.541 4.861 4.320 -0.000 0.000 0.245 212 K C -2.539 174.067 176.600 0.010 0.000 0.967 212 K CA -2.010 54.281 56.287 0.006 0.000 0.863 212 K CB 1.986 34.486 32.500 -0.001 0.000 1.107 212 K HN 0.053 nan 8.250 nan 0.000 0.436 213 P HA 0.121 nan 4.420 nan 0.000 0.271 213 P C -0.598 176.697 177.300 -0.009 0.000 1.216 213 P CA -0.334 62.769 63.100 0.005 0.000 0.776 213 P CB 0.574 32.275 31.700 0.001 0.000 0.881 214 V N 4.775 124.678 119.914 -0.018 0.000 2.357 214 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 214 V C 0.627 176.664 176.094 -0.095 0.000 1.015 214 V CA -0.600 61.673 62.300 -0.045 0.000 0.827 214 V CB 0.833 32.632 31.823 -0.040 0.000 1.018 214 V HN 0.413 nan 8.190 nan 0.000 0.432 215 R N 4.895 125.339 120.500 -0.093 0.000 2.272 215 R HA 0.484 4.824 4.340 -0.000 0.000 0.334 215 R C -0.520 175.661 176.300 -0.199 0.000 1.117 215 R CA -0.033 55.990 56.100 -0.128 0.000 0.966 215 R CB 0.507 30.766 30.300 -0.068 0.000 1.049 215 R HN 0.598 nan 8.270 nan 0.000 0.477 216 I N 2.123 122.455 120.570 -0.398 0.000 2.365 216 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 216 I C 0.239 176.066 176.117 -0.484 0.000 1.004 216 I CA -0.410 60.561 61.300 -0.548 0.000 1.311 216 I CB 1.674 39.039 38.000 -1.059 0.000 1.401 216 I HN 0.559 nan 8.210 nan 0.000 0.491 217 A N 6.470 129.146 122.820 -0.241 0.000 2.310 217 A HA 0.382 4.702 4.320 -0.000 0.000 0.304 217 A C -1.197 176.428 177.584 0.068 0.000 1.231 217 A CA -0.367 51.631 52.037 -0.064 0.000 0.799 217 A CB 0.438 19.418 19.000 -0.035 0.000 1.162 217 A HN 0.584 nan 8.150 nan 0.000 0.486 218 Y N 3.179 123.523 120.300 0.073 0.000 2.594 218 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 218 Y C 0.281 176.296 175.900 0.193 0.000 1.010 218 Y CA -1.253 56.956 58.100 0.182 0.000 1.270 218 Y CB 0.247 38.972 38.460 0.443 0.000 1.125 218 Y HN 0.786 nan 8.280 nan 0.000 0.513 219 A N 4.788 127.585 122.820 -0.037 0.000 2.301 219 A HA 0.393 4.713 4.320 -0.000 0.000 0.312 219 A C -0.278 177.220 177.584 -0.143 0.000 1.182 219 A CA -0.715 51.302 52.037 -0.033 0.000 0.826 219 A CB 0.363 19.436 19.000 0.122 0.000 1.134 219 A HN 0.692 nan 8.150 nan 0.000 0.501 220 D N 1.183 121.524 120.400 -0.097 0.000 2.371 220 D HA 0.288 4.928 4.640 -0.000 0.000 0.242 220 D C 0.411 176.723 176.300 0.019 0.000 1.218 220 D CA 0.320 54.257 54.000 -0.105 0.000 0.945 220 D CB 0.719 41.485 40.800 -0.056 0.000 1.137 220 D HN 0.425 nan 8.370 nan 0.000 0.464 221 S N 0.239 115.906 115.700 -0.055 0.000 2.558 221 S HA 0.151 4.621 4.470 -0.000 0.000 0.291 221 S C 0.271 174.861 174.600 -0.016 0.000 1.306 221 S CA -0.168 57.996 58.200 -0.060 0.000 1.056 221 S CB 0.217 63.128 63.200 -0.482 0.000 0.836 221 S HN 0.267 nan 8.310 nan 0.000 0.504 226 A N 1.482 124.245 122.820 -0.094 0.000 3.355 226 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 226 A C -2.970 174.155 177.584 -0.765 0.000 0.973 226 A CA -1.310 50.291 52.037 -0.726 0.000 0.933 226 A CB 0.325 19.095 19.000 -0.383 0.000 1.138 226 A HN 0.562 nan 8.150 nan 0.000 0.490 227 P HA 0.284 nan 4.420 nan 0.000 0.275 227 P C 1.013 178.372 177.300 0.099 0.000 1.276 227 P CA 1.506 64.561 63.100 -0.074 0.000 0.782 227 P CB 0.669 32.447 31.700 0.130 0.000 0.851 228 G N 2.734 111.590 108.800 0.094 0.000 2.168 228 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 228 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 228 G C -0.074 174.992 174.900 0.276 0.000 0.977 228 G CA -0.227 44.985 45.100 0.187 0.000 0.659 228 G HN 0.393 nan 8.290 nan 0.000 0.533 229 Y N 0.523 120.804 120.300 -0.031 0.000 2.346 229 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 229 Y C 1.025 176.908 175.900 -0.029 0.000 1.178 229 Y CA -1.303 56.732 58.100 -0.107 0.000 1.331 229 Y CB 0.602 38.847 38.460 -0.358 0.000 1.253 229 Y HN 0.341 nan 8.280 nan 0.000 0.529 230 Q N 3.382 123.301 119.800 0.197 0.000 2.296 230 Q HA 0.170 4.509 4.340 -0.000 0.000 0.263 230 Q C 0.057 176.118 176.000 0.101 0.000 1.026 230 Q CA -0.044 55.825 55.803 0.111 0.000 0.912 230 Q CB 0.403 29.198 28.738 0.094 0.000 1.198 230 Q HN 0.868 nan 8.270 nan 0.000 0.407 231 L N 2.615 123.849 121.223 0.018 0.000 2.145 231 L HA 0.012 4.352 4.340 -0.000 0.000 0.201 231 L C 0.572 177.444 176.870 0.005 0.000 1.075 231 L CA 0.733 55.562 54.840 -0.018 0.000 0.773 231 L CB -0.001 41.943 42.059 -0.192 0.000 0.936 231 L HN 0.626 nan 8.230 nan 0.000 0.451 232 Q N 0.024 119.819 119.800 -0.008 0.000 2.271 232 Q HA 0.407 4.747 4.340 -0.000 0.000 0.258 232 Q C 0.554 176.564 176.000 0.016 0.000 0.936 232 Q CA 0.081 55.887 55.803 0.006 0.000 0.909 232 Q CB 1.540 30.272 28.738 -0.010 0.000 1.253 232 Q HN 0.333 nan 8.270 nan 0.000 0.440 233 G N 2.673 111.486 108.800 0.023 0.000 2.273 233 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 233 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 233 G C -0.168 174.742 174.900 0.016 0.000 1.047 233 G CA 0.076 45.186 45.100 0.017 0.000 0.869 233 G HN 0.615 nan 8.290 nan 0.000 0.502 234 N N 0.681 119.398 118.700 0.029 0.000 2.411 234 N HA 0.248 4.988 4.740 -0.000 0.000 0.259 234 N C -0.241 175.277 175.510 0.014 0.000 1.103 234 N CA -1.613 51.456 53.050 0.032 0.000 0.954 234 N CB 1.435 39.964 38.487 0.070 0.000 1.085 234 N HN 0.144 nan 8.380 nan 0.000 0.485 235 P HA -0.071 nan 4.420 nan 0.000 0.221 235 P C 0.769 178.046 177.300 -0.038 0.000 1.150 235 P CA 0.840 63.925 63.100 -0.025 0.000 0.800 235 P CB 0.528 32.212 31.700 -0.026 0.000 0.787 236 R N -1.922 118.549 120.500 -0.048 0.000 2.275 236 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 236 R C 0.295 176.567 176.300 -0.046 0.000 0.989 236 R CA 0.474 56.522 56.100 -0.087 0.000 1.016 236 R CB -0.489 29.715 30.300 -0.159 0.000 0.918 236 R HN 0.263 nan 8.270 nan 0.000 0.473 237 Y N 0.209 120.437 120.300 -0.121 0.000 2.542 237 Y HA 0.320 4.870 4.550 -0.000 0.000 0.316 237 Y C -2.282 173.584 175.900 -0.057 0.000 1.107 237 Y CA -3.541 54.511 58.100 -0.079 0.000 1.233 237 Y CB 1.276 39.706 38.460 -0.049 0.000 1.111 237 Y HN -0.126 nan 8.280 nan 0.000 0.613 238 P HA -0.121 nan 4.420 nan 0.000 0.216 238 P C 0.635 177.889 177.300 -0.076 0.000 1.150 238 P CA 1.794 64.835 63.100 -0.098 0.000 0.837 238 P CB 0.271 31.769 31.700 -0.336 0.000 0.786 239 H N -1.617 117.587 119.070 0.224 0.000 2.524 239 H HA 0.205 4.761 4.556 -0.000 0.000 0.299 239 H C 1.605 176.974 175.328 0.068 0.000 1.074 239 H CA -0.363 55.776 56.048 0.152 0.000 1.115 239 H CB -0.712 29.141 29.762 0.153 0.000 1.522 239 H HN 0.123 nan 8.280 nan 0.000 0.543 240 L N 0.095 121.276 121.223 -0.069 0.000 2.013 240 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 240 L C 1.850 178.711 176.870 -0.016 0.000 1.073 240 L CA 1.478 56.008 54.840 -0.517 0.000 0.753 240 L CB -0.190 41.574 42.059 -0.492 0.000 0.890 240 L HN 0.181 nan 8.230 nan 0.000 0.432 241 I N -0.213 120.422 120.570 0.108 0.000 2.179 241 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 241 I C 2.440 178.613 176.117 0.092 0.000 1.088 241 I CA 1.658 63.081 61.300 0.206 0.000 1.357 241 I CB -0.351 37.778 38.000 0.215 0.000 1.051 241 I HN 0.333 nan 8.210 nan 0.000 0.409 242 E N 0.624 120.871 120.200 0.078 0.000 2.077 242 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 242 E C 1.761 178.341 176.600 -0.033 0.000 0.989 242 E CA 1.466 57.881 56.400 0.025 0.000 0.800 242 E CB -0.075 29.636 29.700 0.018 0.000 0.746 242 E HN 0.424 nan 8.360 nan 0.000 0.452 243 D N -0.148 120.245 120.400 -0.011 0.000 2.097 243 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 243 D C 1.686 177.821 176.300 -0.274 0.000 0.989 243 D CA 1.074 55.029 54.000 -0.075 0.000 0.827 243 D CB -0.346 40.472 40.800 0.030 0.000 0.966 243 D HN 0.212 nan 8.370 nan 0.000 0.456 244 Y N 1.131 121.148 120.300 -0.470 0.000 2.128 244 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 244 Y C 2.535 177.667 175.900 -1.279 0.000 1.154 244 Y CA 1.272 58.794 58.100 -0.962 0.000 1.149 244 Y CB 0.030 37.696 38.460 -1.322 0.000 0.976 244 Y HN -0.097 nan 8.280 nan 0.000 0.505 245 R N -0.156 120.003 120.500 -0.569 0.000 2.091 245 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 245 R C 2.323 178.498 176.300 -0.209 0.000 1.136 245 R CA 1.540 57.468 56.100 -0.287 0.000 0.959 245 R CB -0.626 29.655 30.300 -0.032 0.000 0.856 245 R HN 0.358 nan 8.270 nan 0.000 0.437 246 R N 0.594 120.979 120.500 -0.191 0.000 2.096 246 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 246 R C 2.196 178.407 176.300 -0.147 0.000 1.127 246 R CA 1.669 57.698 56.100 -0.118 0.000 0.968 246 R CB 0.009 30.258 30.300 -0.084 0.000 0.861 246 R HN 0.082 nan 8.270 nan 0.000 0.440 247 S N 0.338 115.867 115.700 -0.284 0.000 2.383 247 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 247 S C 1.491 175.990 174.600 -0.168 0.000 1.026 247 S CA 1.112 59.150 58.200 -0.270 0.000 0.981 247 S CB -0.266 62.686 63.200 -0.412 0.000 0.818 247 S HN 0.239 nan 8.310 nan 0.000 0.472 248 F N 2.119 121.999 119.950 -0.118 0.000 2.095 248 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 248 F C 2.625 178.378 175.800 -0.077 0.000 1.104 248 F CA 0.327 58.257 58.000 -0.117 0.000 1.232 248 F CB -1.450 37.480 39.000 -0.117 0.000 0.987 248 F HN 0.188 nan 8.300 nan 0.000 0.475 249 A N -0.468 122.419 122.820 0.111 0.000 1.902 249 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 249 A C 2.297 179.899 177.584 0.030 0.000 1.181 249 A CA 2.263 54.335 52.037 0.058 0.000 0.623 249 A CB -1.352 17.669 19.000 0.035 0.000 0.818 249 A HN 0.366 nan 8.150 nan 0.000 0.443 250 T N -0.389 114.172 114.554 0.011 0.000 2.708 250 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 250 T C 1.892 176.589 174.700 -0.004 0.000 1.037 250 T CA 1.688 63.792 62.100 0.007 0.000 1.146 250 T CB -0.391 68.480 68.868 0.005 0.000 0.865 250 T HN 0.154 nan 8.240 nan 0.000 0.435 251 V N 1.412 121.335 119.914 0.015 0.000 2.358 251 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 251 V C 2.581 178.697 176.094 0.037 0.000 1.047 251 V CA 1.736 64.057 62.300 0.034 0.000 1.035 251 V CB -0.615 31.254 31.823 0.077 0.000 0.658 251 V HN 0.375 nan 8.190 nan 0.000 0.452 252 R N 0.550 121.073 120.500 0.038 0.000 2.117 252 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 252 R C 1.873 178.181 176.300 0.013 0.000 1.143 252 R CA 1.903 58.020 56.100 0.029 0.000 0.968 252 R CB -0.304 30.012 30.300 0.027 0.000 0.863 252 R HN 0.503 nan 8.270 nan 0.000 0.444 253 A N 0.448 123.269 122.820 0.002 0.000 2.275 253 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 253 A C 0.633 178.197 177.584 -0.034 0.000 1.201 253 A CA -0.325 51.708 52.037 -0.008 0.000 0.843 253 A CB 0.068 19.069 19.000 0.002 0.000 0.873 253 A HN 0.183 nan 8.150 nan 0.000 0.492 254 L N 1.435 122.616 121.223 -0.070 0.000 2.467 254 L HA 0.192 4.532 4.340 -0.000 0.000 0.270 254 L C -1.860 174.965 176.870 -0.075 0.000 1.205 254 L CA -1.616 53.139 54.840 -0.143 0.000 0.828 254 L CB 0.081 42.020 42.059 -0.199 0.000 1.101 254 L HN 0.140 nan 8.230 nan 0.000 0.479 255 P HA -0.025 nan 4.420 nan 0.000 0.266 255 P C -0.604 176.666 177.300 -0.049 0.000 1.215 255 P CA -0.093 62.987 63.100 -0.033 0.000 0.763 255 P CB 0.608 32.306 31.700 -0.003 0.000 0.806 256 c N 4.462 123.039 118.600 -0.038 0.000 3.253 256 c HA 0.118 4.687 4.570 -0.000 0.000 0.230 256 c C 1.262 175.336 174.090 -0.026 0.000 1.124 256 c CA -0.452 55.855 56.329 -0.036 0.000 1.143 256 c CB -0.874 41.627 42.510 -0.016 0.000 1.794 256 c HN 0.522 nan 8.230 nan 0.000 0.617 257 D N 0.770 121.148 120.400 -0.038 0.000 2.144 257 D HA -0.005 4.635 4.640 -0.000 0.000 0.199 257 D C 0.677 176.969 176.300 -0.013 0.000 0.984 257 D CA 1.517 55.501 54.000 -0.028 0.000 0.834 257 D CB 0.436 41.214 40.800 -0.036 0.000 0.955 257 D HN 0.412 nan 8.370 nan 0.000 0.465 258 V N 1.272 121.176 119.914 -0.017 0.000 2.612 258 V HA 0.212 4.332 4.120 -0.000 0.000 0.301 258 V C -0.778 175.349 176.094 0.054 0.000 1.059 258 V CA -0.991 61.336 62.300 0.046 0.000 0.886 258 V CB 2.594 34.457 31.823 0.067 0.000 1.007 258 V HN -0.079 nan 8.190 nan 0.000 0.426 259 L N 6.609 127.911 121.223 0.132 0.000 2.289 259 L HA 0.754 5.094 4.340 -0.000 0.000 0.285 259 L C -0.920 176.076 176.870 0.210 0.000 1.049 259 L CA 0.331 55.239 54.840 0.113 0.000 0.804 259 L CB 1.115 43.216 42.059 0.069 0.000 1.195 259 L HN 0.570 nan 8.230 nan 0.000 0.428 260 L N 3.902 125.177 121.223 0.088 0.000 2.341 260 L HA 0.814 5.154 4.340 -0.000 0.000 0.267 260 L C -0.238 176.702 176.870 0.117 0.000 1.009 260 L CA -0.416 54.428 54.840 0.006 0.000 0.819 260 L CB 2.449 44.461 42.059 -0.078 0.000 1.323 260 L HN 0.778 nan 8.230 nan 0.000 0.425 261 T N -2.336 112.247 114.554 0.049 0.000 2.903 261 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 261 T C -2.474 172.289 174.700 0.106 0.000 1.093 261 T CA -1.935 60.146 62.100 -0.033 0.000 1.002 261 T CB 2.131 70.875 68.868 -0.208 0.000 1.127 261 T HN 0.194 nan 8.240 nan 0.000 0.488 262 P HA -0.085 nan 4.420 nan 0.000 0.215 262 P C 0.245 177.468 177.300 -0.128 0.000 1.153 262 P CA 1.125 64.199 63.100 -0.043 0.000 0.853 262 P CB -0.036 31.377 31.700 -0.478 0.000 0.788 263 H N -0.903 118.167 119.070 0.001 0.000 2.690 263 H HA 0.140 4.696 4.556 -0.000 0.000 0.289 263 H C -1.421 173.859 175.328 -0.079 0.000 1.089 263 H CA -1.821 54.185 56.048 -0.070 0.000 1.299 263 H CB 1.059 30.783 29.762 -0.064 0.000 1.405 263 H HN 0.124 nan 8.280 nan 0.000 0.463 264 P HA -0.118 nan 4.420 nan 0.000 0.220 264 P C 1.626 178.894 177.300 -0.055 0.000 1.148 264 P CA 0.961 63.947 63.100 -0.190 0.000 0.803 264 P CB 0.117 31.398 31.700 -0.698 0.000 0.782 265 G N 0.727 109.522 108.800 -0.009 0.000 2.462 265 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 265 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 265 G C 1.792 176.724 174.900 0.054 0.000 1.121 265 G CA 0.891 46.011 45.100 0.034 0.000 0.758 265 G HN 0.361 nan 8.290 nan 0.000 0.559 266 A N 1.023 123.883 122.820 0.066 0.000 1.972 266 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 266 A C 2.471 180.056 177.584 0.001 0.000 1.169 266 A CA 2.254 54.343 52.037 0.087 0.000 0.635 266 A CB -0.382 18.693 19.000 0.125 0.000 0.810 266 A HN 0.756 nan 8.150 nan 0.000 0.446 267 S N -1.669 113.991 115.700 -0.067 0.000 2.572 267 S HA 0.196 4.666 4.470 -0.000 0.000 0.228 267 S C 0.344 174.975 174.600 0.052 0.000 0.963 267 S CA 0.185 58.355 58.200 -0.051 0.000 0.939 267 S CB -0.193 62.985 63.200 -0.036 0.000 0.804 267 S HN 0.483 nan 8.310 nan 0.000 0.480 268 N N -0.062 118.659 118.700 0.036 0.000 2.741 268 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 268 N C -0.999 174.471 175.510 -0.068 0.000 1.115 268 N CA 0.924 53.965 53.050 -0.015 0.000 0.724 268 N CB -2.192 36.265 38.487 -0.050 0.000 1.090 268 N HN 0.677 nan 8.380 nan 0.000 0.558 269 W N 0.812 122.015 121.300 -0.162 0.000 2.202 269 W HA 0.334 4.994 4.660 -0.000 0.000 0.332 269 W C 0.780 177.147 176.519 -0.253 0.000 1.263 269 W CA 0.251 57.461 57.345 -0.225 0.000 1.223 269 W CB 0.562 29.794 29.460 -0.380 0.000 1.128 269 W HN -0.024 nan 8.180 nan 0.000 0.573 270 D N 1.898 122.327 120.400 0.049 0.000 2.346 270 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 270 D C 0.090 176.503 176.300 0.188 0.000 1.276 270 D CA -0.551 53.476 54.000 0.045 0.000 0.941 270 D CB 0.186 41.003 40.800 0.028 0.000 1.199 270 D HN 0.218 nan 8.370 nan 0.000 0.537 271 Y N 1.719 122.144 120.300 0.208 0.000 2.421 271 Y HA 0.043 4.592 4.550 -0.000 0.000 0.292 271 Y C 2.328 178.310 175.900 0.136 0.000 1.136 271 Y CA 0.975 59.191 58.100 0.192 0.000 1.255 271 Y CB -0.519 38.021 38.460 0.133 0.000 0.991 271 Y HN 0.536 nan 8.280 nan 0.000 0.552 272 A N -0.385 122.587 122.820 0.252 0.000 2.168 272 A HA 0.191 4.510 4.320 -0.000 0.000 0.215 272 A C 2.175 179.837 177.584 0.129 0.000 1.152 272 A CA 0.947 53.083 52.037 0.165 0.000 0.716 272 A CB -0.727 18.348 19.000 0.125 0.000 0.794 272 A HN 0.263 nan 8.150 nan 0.000 0.465 273 A N -1.037 121.862 122.820 0.131 0.000 2.276 273 A HA 0.451 4.771 4.320 -0.000 0.000 0.212 273 A C 1.760 179.393 177.584 0.083 0.000 1.230 273 A CA 1.146 53.234 52.037 0.085 0.000 0.844 273 A CB -1.263 17.770 19.000 0.054 0.000 0.860 273 A HN 1.719 nan 8.150 nan 0.000 0.486 274 G N 0.043 108.910 108.800 0.112 0.000 2.634 274 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.318 274 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.318 274 G C 1.550 176.499 174.900 0.081 0.000 1.207 274 G CA 1.367 46.524 45.100 0.095 0.000 0.987 274 G HN 1.501 nan 8.290 nan 0.000 0.547 275 A N -0.280 122.567 122.820 0.046 0.000 2.067 275 A HA 0.263 4.583 4.320 -0.000 0.000 0.219 275 A C 1.799 179.383 177.584 0.000 0.000 1.158 275 A CA 2.120 54.171 52.037 0.023 0.000 0.661 275 A CB -0.155 18.852 19.000 0.011 0.000 0.801 275 A HN 0.536 nan 8.150 nan 0.000 0.452 290 G N 0.139 108.536 108.800 -0.672 0.000 3.088 290 G HA2 0.435 4.395 3.960 -0.000 0.000 0.217 290 G HA3 0.435 4.395 3.960 -0.000 0.000 0.217 290 G C 1.227 175.613 174.900 -0.857 0.000 1.159 290 G CA 1.318 45.428 45.100 -1.651 0.000 0.760 290 G HN 1.037 nan 8.290 nan 0.000 0.550 291 A N 1.616 124.154 122.820 -0.472 0.000 1.877 291 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 291 A C 2.073 179.493 177.584 -0.273 0.000 1.186 291 A CA 1.347 53.211 52.037 -0.288 0.000 0.620 291 A CB -0.186 18.706 19.000 -0.181 0.000 0.822 291 A HN 0.339 nan 8.150 nan 0.000 0.443 292 K N 0.150 120.376 120.400 -0.289 0.000 2.458 292 K HA 0.395 4.715 4.320 -0.000 0.000 0.194 292 K C 0.508 176.963 176.600 -0.242 0.000 1.024 292 K CA 0.166 56.324 56.287 -0.214 0.000 1.108 292 K CB -0.075 32.333 32.500 -0.154 0.000 0.846 292 K HN 0.428 nan 8.250 nan 0.000 0.518 293 A N 1.653 124.238 122.820 -0.391 0.000 2.531 293 A HA 0.079 4.399 4.320 -0.000 0.000 0.236 293 A C 0.285 177.793 177.584 -0.128 0.000 1.062 293 A CA -0.126 51.717 52.037 -0.324 0.000 0.760 293 A CB 0.003 18.736 19.000 -0.444 0.000 0.995 293 A HN 0.265 nan 8.150 nan 0.000 0.501 294 L N 1.704 122.901 121.223 -0.044 0.000 2.464 294 L HA 0.246 4.586 4.340 -0.000 0.000 0.264 294 L C 1.476 178.361 176.870 0.025 0.000 1.199 294 L CA -0.264 54.580 54.840 0.007 0.000 0.818 294 L CB 0.361 42.456 42.059 0.061 0.000 1.102 294 L HN 0.935 nan 8.230 nan 0.000 0.473 295 T N -2.756 111.818 114.554 0.033 0.000 2.813 295 T HA 0.056 4.406 4.350 -0.000 0.000 0.297 295 T C 1.211 175.966 174.700 0.092 0.000 1.036 295 T CA -0.897 61.229 62.100 0.044 0.000 1.044 295 T CB 0.888 69.774 68.868 0.029 0.000 0.993 295 T HN 0.661 nan 8.240 nan 0.000 0.535 296 c N 0.965 119.618 118.600 0.089 0.000 2.425 296 c HA -0.039 4.531 4.570 -0.000 0.000 0.277 296 c C 2.844 177.011 174.090 0.128 0.000 1.280 296 c CA 0.554 56.968 56.329 0.142 0.000 1.744 296 c CB -1.244 41.318 42.510 0.087 0.000 1.989 296 c HN 0.992 nan 8.230 nan 0.000 0.491 297 K N 1.348 121.789 120.400 0.069 0.000 2.063 297 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 297 K C 2.260 178.883 176.600 0.039 0.000 1.048 297 K CA 1.758 58.069 56.287 0.041 0.000 0.928 297 K CB -0.332 32.181 32.500 0.021 0.000 0.713 297 K HN 0.506 nan 8.250 nan 0.000 0.442 298 A N 0.575 123.431 122.820 0.059 0.000 1.898 298 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 298 A C 2.077 179.716 177.584 0.092 0.000 1.181 298 A CA 1.178 53.247 52.037 0.053 0.000 0.620 298 A CB -0.714 18.317 19.000 0.052 0.000 0.819 298 A HN 0.407 nan 8.150 nan 0.000 0.442 299 Y N 0.938 121.236 120.300 -0.002 0.000 2.128 299 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 299 Y C 2.620 178.514 175.900 -0.010 0.000 1.154 299 Y CA 1.178 59.282 58.100 0.006 0.000 1.149 299 Y CB -0.812 37.666 38.460 0.030 0.000 0.976 299 Y HN 0.294 nan 8.280 nan 0.000 0.505 300 A N -0.245 122.484 122.820 -0.151 0.000 1.902 300 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 300 A C 2.010 179.415 177.584 -0.298 0.000 1.181 300 A CA 1.984 53.874 52.037 -0.246 0.000 0.623 300 A CB -1.156 17.808 19.000 -0.059 0.000 0.818 300 A HN 0.602 nan 8.150 nan 0.000 0.443 301 D N -0.432 119.864 120.400 -0.173 0.000 2.117 301 D HA -0.018 4.621 4.640 -0.000 0.000 0.197 301 D C 2.008 178.188 176.300 -0.200 0.000 0.987 301 D CA 1.574 55.471 54.000 -0.171 0.000 0.829 301 D CB -0.165 40.585 40.800 -0.083 0.000 0.961 301 D HN 0.335 nan 8.370 nan 0.000 0.460 302 A N 0.360 123.093 122.820 -0.145 0.000 1.930 302 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 302 A C 2.348 179.825 177.584 -0.178 0.000 1.175 302 A CA 1.897 53.867 52.037 -0.112 0.000 0.627 302 A CB -1.000 17.986 19.000 -0.022 0.000 0.815 302 A HN 0.333 nan 8.150 nan 0.000 0.443 303 A N -0.354 122.290 122.820 -0.293 0.000 1.930 303 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 303 A C 1.997 179.263 177.584 -0.530 0.000 1.175 303 A CA 1.812 53.655 52.037 -0.324 0.000 0.627 303 A CB -0.464 18.306 19.000 -0.384 0.000 0.815 303 A HN 0.668 nan 8.150 nan 0.000 0.443 304 E N -0.767 118.877 120.200 -0.927 0.000 2.047 304 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 304 E C 2.150 178.541 176.600 -0.349 0.000 0.987 304 E CA 1.146 56.885 56.400 -1.101 0.000 0.799 304 E CB -0.104 29.015 29.700 -0.968 0.000 0.752 304 E HN 0.507 nan 8.360 nan 0.000 0.449 305 Q N 0.864 120.519 119.800 -0.241 0.000 2.061 305 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 305 Q C 2.121 178.081 176.000 -0.066 0.000 0.984 305 Q CA 1.354 57.090 55.803 -0.113 0.000 0.846 305 Q CB -0.309 28.375 28.738 -0.091 0.000 0.902 305 Q HN 0.266 nan 8.270 nan 0.000 0.421 306 K N -0.272 120.090 120.400 -0.063 0.000 2.063 306 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 306 K C 2.067 178.673 176.600 0.010 0.000 1.048 306 K CA 1.015 57.290 56.287 -0.021 0.000 0.928 306 K CB -0.387 32.111 32.500 -0.003 0.000 0.713 306 K HN 0.132 nan 8.250 nan 0.000 0.442 307 F N 2.742 122.624 119.950 -0.112 0.000 2.134 307 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 307 F C 1.772 177.535 175.800 -0.061 0.000 1.097 307 F CA 1.637 59.595 58.000 -0.069 0.000 1.264 307 F CB -0.090 38.957 39.000 0.079 0.000 1.001 307 F HN 0.037 nan 8.300 nan 0.000 0.479 308 D N -0.071 120.371 120.400 0.069 0.000 2.144 308 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 308 D C 2.485 178.733 176.300 -0.087 0.000 0.984 308 D CA 1.390 55.383 54.000 -0.010 0.000 0.834 308 D CB -1.081 39.732 40.800 0.023 0.000 0.955 308 D HN 0.437 nan 8.370 nan 0.000 0.465 309 G N 0.576 109.330 108.800 -0.076 0.000 2.446 309 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.217 309 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.217 309 G C 1.489 176.318 174.900 -0.118 0.000 1.168 309 G CA 0.802 45.854 45.100 -0.080 0.000 0.771 309 G HN 0.303 nan 8.290 nan 0.000 0.551 310 Q N -0.402 119.294 119.800 -0.173 0.000 2.084 310 Q HA 0.023 4.362 4.340 -0.000 0.000 0.202 310 Q C 2.616 178.458 176.000 -0.263 0.000 0.978 310 Q CA 0.812 56.485 55.803 -0.217 0.000 0.844 310 Q CB -0.183 28.390 28.738 -0.274 0.000 0.898 310 Q HN 0.509 nan 8.270 nan 0.000 0.426 311 L N -0.020 120.992 121.223 -0.353 0.000 2.017 311 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 311 L C 2.533 179.310 176.870 -0.155 0.000 1.073 311 L CA 1.145 55.809 54.840 -0.292 0.000 0.745 311 L CB -0.537 41.349 42.059 -0.288 0.000 0.894 311 L HN 0.295 nan 8.230 nan 0.000 0.432 312 A N -0.146 122.602 122.820 -0.120 0.000 1.902 312 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 312 A C 2.303 179.847 177.584 -0.067 0.000 1.181 312 A CA 1.714 53.706 52.037 -0.075 0.000 0.623 312 A CB -0.350 18.615 19.000 -0.058 0.000 0.818 312 A HN 0.321 nan 8.150 nan 0.000 0.443 313 K N -0.685 119.669 120.400 -0.077 0.000 2.097 313 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 313 K C 2.110 178.676 176.600 -0.057 0.000 1.050 313 K CA 1.376 57.627 56.287 -0.060 0.000 0.938 313 K CB -0.092 32.372 32.500 -0.059 0.000 0.718 313 K HN 0.717 nan 8.250 nan 0.000 0.442 314 E N 0.469 120.622 120.200 -0.078 0.000 2.047 314 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 314 E C 1.651 178.222 176.600 -0.047 0.000 0.987 314 E CA 1.468 57.829 56.400 -0.064 0.000 0.799 314 E CB 0.110 29.756 29.700 -0.090 0.000 0.752 314 E HN 0.123 nan 8.360 nan 0.000 0.449 315 T N 0.540 115.062 114.554 -0.052 0.000 2.699 315 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 315 T C 1.765 176.449 174.700 -0.027 0.000 1.036 315 T CA 1.536 63.615 62.100 -0.036 0.000 1.147 315 T CB -0.300 68.546 68.868 -0.037 0.000 0.862 315 T HN 0.357 nan 8.240 nan 0.000 0.446 316 A N 0.944 123.747 122.820 -0.029 0.000 1.929 316 A HA 0.397 4.717 4.320 -0.000 0.000 0.216 316 A C 1.585 179.159 177.584 -0.017 0.000 1.176 316 A CA 1.091 53.115 52.037 -0.022 0.000 0.628 316 A CB -0.840 18.146 19.000 -0.023 0.000 0.816 316 A HN 0.524 nan 8.150 nan 0.000 0.444 317 G N 0.000 108.789 108.800 -0.019 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925