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 3d2u_1_E DATA FIRST_RESID 2 DATA SEQUENCE VLRYGYTGIF DDTSHMTLTV VGIFDGQHFF TYHVQSSDKA SSRANGTISW DATA SEQUENCE MANVSAAYPT YLDGERAKGD LIFNQTEQNL LELEIALGYR SQSVLTWTHE DATA SEQUENCE cNTTENGSFV AGYEGFGWDG ETLMELKDNL TLWTGPNYEI SWLKQQKTYI DATA SEQUENCE DGKIKNISEG DTTIQRNYLK GNcTQWSVIY SGFQPPVTHP VVKGGVRNQN DATA SEQUENCE DNRAEAFcTS YGFFPGEIQI TFIHYGDKVP EDSEPQcNPL LPTLDGTFHQ DATA SEQUENCE GcYVAIFSNQ NYTcRVTHGN WTVEIPISV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.229 176.094 0.226 0.000 1.182 2 V CA 0.000 62.343 62.300 0.072 0.000 1.235 2 V CB 0.000 31.842 31.823 0.032 0.000 1.184 3 L N 5.807 127.268 121.223 0.397 0.000 2.294 3 L HA 0.740 5.080 4.340 -0.001 0.000 0.283 3 L C -0.254 176.849 176.870 0.387 0.000 1.015 3 L CA -0.412 54.749 54.840 0.535 0.000 0.831 3 L CB 1.298 43.725 42.059 0.613 0.000 1.217 3 L HN 1.106 nan 8.230 nan 0.000 0.420 4 R N 4.068 124.718 120.500 0.250 0.000 2.686 4 R HA 0.488 4.828 4.340 -0.001 0.000 0.286 4 R C -2.041 174.215 176.300 -0.073 0.000 0.969 4 R CA -0.499 55.708 56.100 0.179 0.000 0.898 4 R CB 1.962 32.343 30.300 0.135 0.000 1.183 4 R HN 0.494 nan 8.270 nan 0.000 0.456 5 Y N 0.640 120.926 120.300 -0.024 0.000 2.364 5 Y HA 0.528 5.078 4.550 -0.001 0.000 0.340 5 Y C 0.502 176.173 175.900 -0.382 0.000 0.975 5 Y CA -0.491 57.445 58.100 -0.274 0.000 1.089 5 Y CB 2.643 40.855 38.460 -0.412 0.000 1.192 5 Y HN 0.789 nan 8.280 nan 0.000 0.454 6 G N 2.648 111.275 108.800 -0.287 0.000 2.478 6 G HA2 0.523 4.483 3.960 -0.001 0.000 0.317 6 G HA3 0.523 4.483 3.960 -0.001 0.000 0.317 6 G C -1.986 172.651 174.900 -0.439 0.000 1.259 6 G CA -0.448 44.498 45.100 -0.257 0.000 0.933 6 G HN 0.424 nan 8.290 nan 0.000 0.478 7 Y N 0.660 120.609 120.300 -0.585 0.000 2.341 7 Y HA 0.553 5.102 4.550 -0.001 0.000 0.338 7 Y C 0.466 176.038 175.900 -0.548 0.000 0.965 7 Y CA -0.937 56.668 58.100 -0.825 0.000 1.108 7 Y CB 2.587 39.813 38.460 -2.057 0.000 1.180 7 Y HN 0.365 nan 8.280 nan 0.000 0.458 8 T N 2.684 117.169 114.554 -0.114 0.000 2.864 8 T HA 0.494 4.844 4.350 -0.001 0.000 0.310 8 T C 0.139 174.951 174.700 0.186 0.000 1.040 8 T CA -0.863 61.272 62.100 0.058 0.000 0.977 8 T CB 0.731 69.611 68.868 0.019 0.000 0.976 8 T HN 0.896 nan 8.240 nan 0.000 0.459 9 G N 3.855 112.887 108.800 0.387 0.000 2.468 9 G HA2 0.576 4.536 3.960 -0.001 0.000 0.320 9 G HA3 0.576 4.536 3.960 -0.001 0.000 0.320 9 G C -0.291 174.819 174.900 0.350 0.000 1.137 9 G CA -0.489 44.884 45.100 0.455 0.000 0.984 9 G HN 0.615 nan 8.290 nan 0.000 0.462 10 I N 2.510 123.234 120.570 0.257 0.000 2.385 10 I HA 0.350 4.519 4.170 -0.001 0.000 0.294 10 I C -0.740 175.524 176.117 0.244 0.000 0.988 10 I CA -0.818 60.593 61.300 0.186 0.000 1.265 10 I CB 1.555 39.609 38.000 0.091 0.000 1.388 10 I HN 0.403 nan 8.210 nan 0.000 0.480 11 F N 6.071 126.076 119.950 0.092 0.000 2.411 11 F HA 0.374 4.901 4.527 -0.001 0.000 0.352 11 F C 0.613 176.433 175.800 0.032 0.000 1.123 11 F CA -0.082 57.984 58.000 0.110 0.000 1.044 11 F CB 0.980 40.089 39.000 0.182 0.000 1.135 11 F HN 0.450 nan 8.300 nan 0.000 0.461 12 D N 2.911 122.993 120.400 -0.530 0.000 2.716 12 D HA 0.093 4.733 4.640 -0.001 0.000 0.273 12 D C -0.369 175.585 176.300 -0.577 0.000 1.024 12 D CA 0.667 54.434 54.000 -0.387 0.000 0.944 12 D CB 0.497 41.176 40.800 -0.202 0.000 1.186 12 D HN 0.464 nan 8.370 nan 0.000 0.485 13 D N -0.847 119.119 120.400 -0.724 0.000 2.559 13 D HA 0.127 4.766 4.640 -0.001 0.000 0.250 13 D C 0.945 176.941 176.300 -0.506 0.000 1.135 13 D CA -0.090 53.639 54.000 -0.452 0.000 0.955 13 D CB 2.119 42.833 40.800 -0.144 0.000 1.442 13 D HN -0.105 nan 8.370 nan 0.000 0.471 14 T N -2.652 111.864 114.554 -0.063 0.000 2.929 14 T HA -0.122 4.228 4.350 -0.001 0.000 0.271 14 T C 1.422 176.160 174.700 0.064 0.000 1.085 14 T CA 1.386 63.565 62.100 0.131 0.000 1.125 14 T CB -0.085 68.885 68.868 0.170 0.000 0.874 14 T HN 0.287 nan 8.240 nan 0.000 0.494 15 S N -0.365 115.379 115.700 0.072 0.000 2.523 15 S HA 0.204 4.674 4.470 -0.001 0.000 0.217 15 S C -0.155 174.427 174.600 -0.029 0.000 0.996 15 S CA -0.709 57.523 58.200 0.054 0.000 0.921 15 S CB -0.202 63.036 63.200 0.064 0.000 0.829 15 S HN 0.611 nan 8.310 nan 0.000 0.495 16 H N 0.812 119.801 119.070 -0.135 0.000 2.762 16 H HA 0.734 5.289 4.556 -0.001 0.000 0.310 16 H C -0.745 174.494 175.328 -0.148 0.000 1.004 16 H CA -0.339 55.641 56.048 -0.113 0.000 1.267 16 H CB 0.915 30.603 29.762 -0.123 0.000 1.437 16 H HN 0.248 nan 8.280 nan 0.000 0.498 17 M N 1.589 121.242 119.600 0.088 0.000 2.531 17 M HA 0.485 4.964 4.480 -0.001 0.000 0.286 17 M C -0.706 175.739 176.300 0.242 0.000 1.232 17 M CA -0.693 54.706 55.300 0.165 0.000 0.877 17 M CB 2.957 35.696 32.600 0.231 0.000 1.726 17 M HN 0.646 nan 8.290 nan 0.000 0.463 18 T N 0.042 114.724 114.554 0.213 0.000 2.906 18 T HA 0.858 5.207 4.350 -0.001 0.000 0.295 18 T C -1.634 173.121 174.700 0.092 0.000 1.061 18 T CA -0.841 61.285 62.100 0.043 0.000 1.000 18 T CB 1.915 70.780 68.868 -0.006 0.000 1.103 18 T HN 0.583 nan 8.240 nan 0.000 0.486 19 L N 1.378 122.492 121.223 -0.181 0.000 2.436 19 L HA 0.791 5.131 4.340 -0.001 0.000 0.268 19 L C -1.060 175.708 176.870 -0.169 0.000 0.974 19 L CA -0.071 54.751 54.840 -0.030 0.000 0.826 19 L CB 2.385 44.535 42.059 0.152 0.000 1.291 19 L HN 1.001 nan 8.230 nan 0.000 0.406 20 T N 4.508 119.042 114.554 -0.033 0.000 2.949 20 T HA 0.585 4.935 4.350 -0.001 0.000 0.300 20 T C -1.201 173.432 174.700 -0.111 0.000 0.988 20 T CA -0.406 61.666 62.100 -0.047 0.000 0.993 20 T CB 1.478 70.340 68.868 -0.009 0.000 0.984 20 T HN 0.626 nan 8.240 nan 0.000 0.442 21 V N 3.887 123.719 119.914 -0.137 0.000 2.604 21 V HA 0.940 5.060 4.120 -0.001 0.000 0.305 21 V C -0.550 175.394 176.094 -0.250 0.000 1.043 21 V CA -0.750 61.372 62.300 -0.298 0.000 0.888 21 V CB 1.505 33.057 31.823 -0.452 0.000 0.995 21 V HN 0.777 nan 8.190 nan 0.000 0.429 22 V N 3.157 122.907 119.914 -0.272 0.000 2.680 22 V HA 0.998 5.118 4.120 -0.001 0.000 0.309 22 V C 0.404 176.354 176.094 -0.240 0.000 1.052 22 V CA -0.007 62.157 62.300 -0.227 0.000 0.908 22 V CB 1.228 32.806 31.823 -0.407 0.000 1.001 22 V HN 1.289 nan 8.190 nan 0.000 0.431 23 G N 3.707 112.298 108.800 -0.348 0.000 2.343 23 G HA2 0.732 4.692 3.960 -0.001 0.000 0.319 23 G HA3 0.732 4.692 3.960 -0.001 0.000 0.319 23 G C -0.922 173.559 174.900 -0.697 0.000 1.126 23 G CA -0.678 43.806 45.100 -1.028 0.000 0.889 23 G HN 0.822 nan 8.290 nan 0.000 0.457 24 I N 1.606 122.028 120.570 -0.245 0.000 2.478 24 I HA 0.324 4.494 4.170 -0.001 0.000 0.287 24 I C -1.470 174.918 176.117 0.453 0.000 1.042 24 I CA -0.657 60.745 61.300 0.170 0.000 1.067 24 I CB 2.336 40.380 38.000 0.072 0.000 1.233 24 I HN 0.391 nan 8.210 nan 0.000 0.431 25 F N 5.920 126.119 119.950 0.414 0.000 2.477 25 F HA 0.406 4.932 4.527 -0.001 0.000 0.335 25 F C 0.287 176.258 175.800 0.285 0.000 1.130 25 F CA -0.630 57.533 58.000 0.272 0.000 0.948 25 F CB 0.762 39.798 39.000 0.061 0.000 1.154 25 F HN 0.530 nan 8.300 nan 0.000 0.439 26 D N 4.390 124.643 120.400 -0.245 0.000 2.751 26 D HA -0.182 4.457 4.640 -0.001 0.000 0.233 26 D C 1.263 177.681 176.300 0.196 0.000 1.149 26 D CA 1.775 55.694 54.000 -0.134 0.000 0.682 26 D CB -1.201 39.460 40.800 -0.231 0.000 1.068 26 D HN 1.244 nan 8.370 nan 0.000 0.429 27 G N -0.898 108.028 108.800 0.210 0.000 2.176 27 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.253 27 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.253 27 G C 0.140 175.268 174.900 0.380 0.000 0.979 27 G CA 0.401 45.689 45.100 0.313 0.000 0.641 27 G HN 0.489 nan 8.290 nan 0.000 0.530 28 Q N 0.172 120.179 119.800 0.344 0.000 2.290 28 Q HA 0.429 4.768 4.340 -0.001 0.000 0.259 28 Q C -0.437 175.743 176.000 0.299 0.000 0.941 28 Q CA -0.854 55.105 55.803 0.261 0.000 0.912 28 Q CB 1.309 30.184 28.738 0.229 0.000 1.244 28 Q HN 0.445 nan 8.270 nan 0.000 0.441 29 H N 3.449 122.542 119.070 0.038 0.000 2.934 29 H HA 0.075 4.631 4.556 -0.001 0.000 0.273 29 H C -0.207 175.041 175.328 -0.132 0.000 1.121 29 H CA -0.493 55.505 56.048 -0.082 0.000 1.451 29 H CB -0.126 29.549 29.762 -0.145 0.000 1.469 29 H HN 0.639 nan 8.280 nan 0.000 0.476 30 F N 3.406 123.119 119.950 -0.395 0.000 2.694 30 F HA 0.335 4.862 4.527 -0.000 0.000 0.292 30 F C -0.747 174.774 175.800 -0.465 0.000 1.121 30 F CA -0.846 56.778 58.000 -0.627 0.000 1.352 30 F CB 0.165 38.688 39.000 -0.796 0.000 1.107 30 F HN 0.325 nan 8.300 nan 0.000 0.597 31 F N 1.269 120.483 119.950 -1.227 0.000 2.578 31 F HA 0.731 5.257 4.527 -0.001 0.000 0.311 31 F C -1.135 174.471 175.800 -0.324 0.000 1.094 31 F CA -0.777 56.796 58.000 -0.712 0.000 0.923 31 F CB 2.077 40.637 39.000 -0.734 0.000 1.230 31 F HN -0.178 nan 8.300 nan 0.000 0.450 32 T N 5.013 118.865 114.554 -1.170 0.000 2.916 32 T HA 0.347 4.697 4.350 -0.001 0.000 0.298 32 T C -2.269 171.838 174.700 -0.989 0.000 1.031 32 T CA -0.444 61.158 62.100 -0.830 0.000 0.993 32 T CB 1.242 69.898 68.868 -0.355 0.000 1.045 32 T HN 0.507 nan 8.240 nan 0.000 0.454 33 Y N 2.935 122.811 120.300 -0.707 0.000 2.361 33 Y HA 0.671 5.220 4.550 -0.001 0.000 0.337 33 Y C -1.020 174.760 175.900 -0.199 0.000 0.965 33 Y CA -0.902 56.961 58.100 -0.396 0.000 1.091 33 Y CB 1.172 39.504 38.460 -0.213 0.000 1.182 33 Y HN 0.831 nan 8.280 nan 0.000 0.450 34 H N 4.273 122.734 119.070 -1.015 0.000 2.717 34 H HA 0.796 5.351 4.556 -0.001 0.000 0.366 34 H C -1.957 172.814 175.328 -0.929 0.000 1.132 34 H CA -0.721 54.842 56.048 -0.808 0.000 1.180 34 H CB 1.985 31.468 29.762 -0.464 0.000 1.678 34 H HN 0.689 nan 8.280 nan 0.000 0.537 35 V N 4.645 123.730 119.914 -1.381 0.000 3.023 35 V HA 0.315 4.435 4.120 -0.001 0.000 0.294 35 V C -1.754 173.709 176.094 -1.052 0.000 1.324 35 V CA -0.415 61.236 62.300 -1.082 0.000 0.979 35 V CB 2.186 33.402 31.823 -1.012 0.000 1.093 35 V HN 0.934 nan 8.190 nan 0.000 0.434 36 Q N 2.094 121.526 119.800 -0.613 0.000 2.345 36 Q HA 0.439 4.778 4.340 -0.001 0.000 0.268 36 Q C 0.873 176.842 176.000 -0.051 0.000 1.054 36 Q CA -0.012 55.613 55.803 -0.297 0.000 0.835 36 Q CB 2.181 30.815 28.738 -0.172 0.000 1.339 36 Q HN 0.974 nan 8.270 nan 0.000 0.447 37 S N -0.184 115.640 115.700 0.207 0.000 2.423 37 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 37 S C 1.855 176.476 174.600 0.035 0.000 1.014 37 S CA 1.361 59.717 58.200 0.261 0.000 0.965 37 S CB -0.097 63.214 63.200 0.184 0.000 0.785 37 S HN 0.596 nan 8.310 nan 0.000 0.495 38 S N 0.679 116.333 115.700 -0.077 0.000 2.442 38 S HA -0.083 4.387 4.470 -0.001 0.000 0.236 38 S C 1.108 175.659 174.600 -0.081 0.000 1.007 38 S CA 1.170 59.276 58.200 -0.157 0.000 0.965 38 S CB -0.362 62.689 63.200 -0.248 0.000 0.773 38 S HN 0.678 nan 8.310 nan 0.000 0.504 39 D N -0.932 119.437 120.400 -0.052 0.000 3.505 39 D HA 0.324 4.963 4.640 -0.001 0.000 0.197 39 D C 0.241 176.537 176.300 -0.007 0.000 1.138 39 D CA -0.117 53.861 54.000 -0.036 0.000 1.372 39 D CB 0.622 41.392 40.800 -0.050 0.000 0.945 39 D HN 0.114 nan 8.370 nan 0.000 0.175 40 K N -1.784 118.602 120.400 -0.022 0.000 3.384 40 K HA -0.101 4.218 4.320 -0.001 0.000 0.249 40 K C 0.611 177.226 176.600 0.025 0.000 1.267 40 K CA 0.684 56.982 56.287 0.019 0.000 0.906 40 K CB -1.306 31.261 32.500 0.111 0.000 1.592 40 K HN 0.212 nan 8.250 nan 0.000 0.549 41 A N 0.125 122.949 122.820 0.006 0.000 2.085 41 A HA 0.183 4.502 4.320 -0.001 0.000 0.208 41 A C 1.422 179.003 177.584 -0.006 0.000 1.191 41 A CA 0.878 52.922 52.037 0.011 0.000 0.799 41 A CB 0.283 19.288 19.000 0.010 0.000 0.877 41 A HN 0.123 nan 8.150 nan 0.000 0.473 42 S N 1.383 117.065 115.700 -0.029 0.000 2.754 42 S HA 0.080 4.550 4.470 -0.001 0.000 0.223 42 S C 0.901 175.453 174.600 -0.080 0.000 0.951 42 S CA 0.395 58.568 58.200 -0.044 0.000 0.954 42 S CB -0.632 62.540 63.200 -0.047 0.000 0.780 42 S HN 0.703 nan 8.310 nan 0.000 0.509 43 S N 2.673 118.324 115.700 -0.082 0.000 2.572 43 S HA 0.334 4.804 4.470 -0.001 0.000 0.279 43 S C -0.037 174.509 174.600 -0.089 0.000 1.341 43 S CA -0.727 57.381 58.200 -0.153 0.000 1.043 43 S CB 0.522 63.703 63.200 -0.032 0.000 0.887 43 S HN 0.631 nan 8.310 nan 0.000 0.516 44 R N 0.637 121.031 120.500 -0.176 0.000 2.698 44 R HA 0.745 5.085 4.340 -0.001 0.000 0.275 44 R C -1.592 174.686 176.300 -0.037 0.000 1.001 44 R CA -1.085 54.970 56.100 -0.075 0.000 0.896 44 R CB 1.644 31.886 30.300 -0.097 0.000 1.218 44 R HN 0.736 nan 8.270 nan 0.000 0.462 45 A N 2.976 125.831 122.820 0.058 0.000 2.363 45 A HA 0.517 4.836 4.320 -0.001 0.000 0.296 45 A C -1.464 176.145 177.584 0.042 0.000 1.237 45 A CA -0.848 51.242 52.037 0.089 0.000 0.773 45 A CB 0.699 19.887 19.000 0.313 0.000 1.153 45 A HN 0.838 nan 8.150 nan 0.000 0.473 46 N N 0.408 119.033 118.700 -0.125 0.000 2.402 46 N HA 0.684 5.423 4.740 -0.001 0.000 0.294 46 N C 0.093 175.565 175.510 -0.064 0.000 1.203 46 N CA -0.191 52.815 53.050 -0.074 0.000 0.838 46 N CB 1.545 39.952 38.487 -0.135 0.000 1.306 46 N HN 0.664 nan 8.380 nan 0.000 0.510 47 G N -1.520 107.256 108.800 -0.040 0.000 2.367 47 G HA2 0.411 4.370 3.960 -0.001 0.000 0.314 47 G HA3 0.411 4.370 3.960 -0.001 0.000 0.314 47 G C 0.256 175.016 174.900 -0.233 0.000 1.130 47 G CA -0.504 44.539 45.100 -0.095 0.000 0.864 47 G HN 0.619 nan 8.290 nan 0.000 0.486 48 T N -0.962 113.363 114.554 -0.381 0.000 3.145 48 T HA 0.440 4.790 4.350 -0.001 0.000 0.281 48 T C 0.016 174.479 174.700 -0.395 0.000 1.003 48 T CA -0.140 61.706 62.100 -0.424 0.000 0.901 48 T CB -0.044 68.408 68.868 -0.694 0.000 1.112 48 T HN 0.312 nan 8.240 nan 0.000 0.535 49 I N 1.527 121.845 120.570 -0.420 0.000 2.692 49 I HA 0.444 4.613 4.170 -0.001 0.000 0.293 49 I C 1.298 177.192 176.117 -0.372 0.000 1.200 49 I CA -0.199 60.848 61.300 -0.421 0.000 1.036 49 I CB 2.130 39.771 38.000 -0.599 0.000 1.258 49 I HN 0.096 nan 8.210 nan 0.000 0.421 50 S N 7.519 123.106 115.700 -0.187 0.000 2.414 50 S HA -0.235 4.235 4.470 -0.001 0.000 0.241 50 S C 1.564 176.179 174.600 0.025 0.000 1.079 50 S CA 2.204 60.368 58.200 -0.059 0.000 1.087 50 S CB -0.738 62.470 63.200 0.012 0.000 0.927 50 S HN 0.811 nan 8.310 nan 0.000 0.456 51 W N -0.325 120.971 121.300 -0.007 0.000 2.961 51 W HA 0.238 4.898 4.660 -0.000 0.000 0.240 51 W C 1.470 177.985 176.519 -0.007 0.000 1.305 51 W CA 0.052 57.416 57.345 0.033 0.000 1.465 51 W CB -0.779 28.724 29.460 0.073 0.000 1.135 51 W HN 0.273 nan 8.180 nan 0.000 0.688 52 M N 1.167 120.658 119.600 -0.181 0.000 2.506 52 M HA 0.050 4.530 4.480 -0.001 0.000 0.260 52 M C 2.434 178.690 176.300 -0.073 0.000 1.104 52 M CA 1.171 56.347 55.300 -0.207 0.000 1.112 52 M CB -1.010 31.386 32.600 -0.340 0.000 1.401 52 M HN 0.125 nan 8.290 nan 0.000 0.473 53 A N 1.255 124.062 122.820 -0.022 0.000 1.972 53 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 53 A C 1.831 179.449 177.584 0.057 0.000 1.169 53 A CA 1.798 53.844 52.037 0.016 0.000 0.635 53 A CB -0.631 18.384 19.000 0.026 0.000 0.810 53 A HN 0.467 nan 8.150 nan 0.000 0.446 54 N N 0.201 118.968 118.700 0.112 0.000 2.106 54 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 54 N C 1.567 177.127 175.510 0.083 0.000 1.029 54 N CA 1.517 54.681 53.050 0.189 0.000 0.848 54 N CB -0.854 37.868 38.487 0.391 0.000 1.007 54 N HN 0.224 nan 8.380 nan 0.000 0.423 55 V N 0.836 120.653 119.914 -0.161 0.000 2.392 55 V HA -0.196 3.923 4.120 -0.001 0.000 0.249 55 V C 2.273 178.314 176.094 -0.088 0.000 1.059 55 V CA 1.550 63.589 62.300 -0.436 0.000 1.051 55 V CB -0.627 30.869 31.823 -0.544 0.000 0.658 55 V HN 0.283 nan 8.190 nan 0.000 0.455 56 S N -0.144 115.540 115.700 -0.026 0.000 2.345 56 S HA -0.146 4.324 4.470 -0.001 0.000 0.220 56 S C 2.257 176.918 174.600 0.102 0.000 1.031 56 S CA 1.398 59.639 58.200 0.068 0.000 0.996 56 S CB -0.479 62.759 63.200 0.063 0.000 0.882 56 S HN 0.656 nan 8.310 nan 0.000 0.445 57 A N 1.420 124.291 122.820 0.085 0.000 1.908 57 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 57 A C 2.293 179.924 177.584 0.078 0.000 1.181 57 A CA 1.920 54.006 52.037 0.082 0.000 0.627 57 A CB -1.019 18.030 19.000 0.083 0.000 0.818 57 A HN 0.538 nan 8.150 nan 0.000 0.445 58 A N -2.389 120.495 122.820 0.106 0.000 1.968 58 A HA 0.189 4.508 4.320 -0.001 0.000 0.217 58 A C 0.501 177.997 177.584 -0.147 0.000 1.169 58 A CA 0.794 52.849 52.037 0.031 0.000 0.638 58 A CB -0.238 18.885 19.000 0.206 0.000 0.812 58 A HN 0.519 nan 8.150 nan 0.000 0.446 59 Y N -1.332 119.015 120.300 0.079 0.000 2.681 59 Y HA 0.353 4.903 4.550 -0.001 0.000 0.347 59 Y C -2.154 173.830 175.900 0.141 0.000 1.029 59 Y CA -2.248 55.933 58.100 0.135 0.000 1.279 59 Y CB 1.146 39.735 38.460 0.215 0.000 1.096 59 Y HN 0.143 nan 8.280 nan 0.000 0.580 60 P HA -0.107 nan 4.420 nan 0.000 0.225 60 P C 0.961 178.364 177.300 0.172 0.000 1.148 60 P CA 1.460 64.655 63.100 0.158 0.000 0.779 60 P CB 0.233 31.993 31.700 0.100 0.000 0.780 61 T N -6.383 108.297 114.554 0.210 0.000 3.296 61 T HA 0.163 4.513 4.350 -0.001 0.000 0.285 61 T C 1.006 175.823 174.700 0.195 0.000 1.014 61 T CA -0.548 61.654 62.100 0.171 0.000 0.920 61 T CB -0.974 67.971 68.868 0.128 0.000 1.143 61 T HN -0.050 nan 8.240 nan 0.000 0.522 62 Y N 2.126 122.502 120.300 0.127 0.000 2.109 62 Y HA 0.136 4.686 4.550 -0.001 0.000 0.285 62 Y C 1.804 177.720 175.900 0.028 0.000 1.131 62 Y CA 1.150 59.289 58.100 0.066 0.000 1.121 62 Y CB -0.279 38.222 38.460 0.069 0.000 0.987 62 Y HN 0.204 nan 8.280 nan 0.000 0.495 63 L N -0.041 121.324 121.223 0.237 0.000 2.046 63 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 63 L C 2.075 178.991 176.870 0.077 0.000 1.077 63 L CA 1.593 56.536 54.840 0.171 0.000 0.747 63 L CB -0.712 41.488 42.059 0.235 0.000 0.896 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 D N 0.186 120.629 120.400 0.072 0.000 2.117 64 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 64 D C 2.096 178.398 176.300 0.004 0.000 0.987 64 D CA 1.525 55.555 54.000 0.049 0.000 0.829 64 D CB -0.258 40.575 40.800 0.056 0.000 0.961 64 D HN 0.341 nan 8.370 nan 0.000 0.460 65 G N 0.864 109.641 108.800 -0.037 0.000 2.404 65 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.215 65 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.215 65 G C 1.560 176.356 174.900 -0.174 0.000 1.174 65 G CA 0.402 45.446 45.100 -0.094 0.000 0.780 65 G HN 0.116 nan 8.290 nan 0.000 0.537 66 E N 0.283 120.312 120.200 -0.285 0.000 2.118 66 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 66 E C 2.406 178.934 176.600 -0.121 0.000 0.992 66 E CA 0.529 56.742 56.400 -0.313 0.000 0.804 66 E CB -0.304 29.122 29.700 -0.458 0.000 0.741 66 E HN 0.428 nan 8.360 nan 0.000 0.458 67 R N 0.319 120.815 120.500 -0.006 0.000 2.081 67 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 67 R C 2.196 178.463 176.300 -0.054 0.000 1.131 67 R CA 1.302 57.431 56.100 0.048 0.000 0.960 67 R CB -0.154 30.223 30.300 0.128 0.000 0.856 67 R HN 0.141 nan 8.270 nan 0.000 0.436 68 A N 1.566 124.359 122.820 -0.046 0.000 1.883 68 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 68 A C 1.970 179.502 177.584 -0.086 0.000 1.186 68 A CA 1.730 53.743 52.037 -0.040 0.000 0.624 68 A CB -0.380 18.603 19.000 -0.028 0.000 0.822 68 A HN 0.338 nan 8.150 nan 0.000 0.444 69 K N -0.800 119.519 120.400 -0.135 0.000 2.147 69 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 69 K C 2.046 178.521 176.600 -0.210 0.000 1.049 69 K CA 1.041 57.239 56.287 -0.149 0.000 0.936 69 K CB -0.379 32.015 32.500 -0.177 0.000 0.722 69 K HN 0.487 nan 8.250 nan 0.000 0.446 70 G N 1.707 110.247 108.800 -0.434 0.000 2.394 70 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 70 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 70 G C 0.906 175.557 174.900 -0.415 0.000 1.165 70 G CA 0.701 45.252 45.100 -0.914 0.000 0.784 70 G HN 0.154 nan 8.290 nan 0.000 0.535 71 D N 0.449 120.768 120.400 -0.136 0.000 2.149 71 D HA -0.071 4.568 4.640 -0.001 0.000 0.198 71 D C 2.485 178.881 176.300 0.160 0.000 0.990 71 D CA 0.497 54.596 54.000 0.165 0.000 0.839 71 D CB -0.192 40.688 40.800 0.133 0.000 0.948 71 D HN 0.277 nan 8.370 nan 0.000 0.460 72 L N 0.021 121.279 121.223 0.058 0.000 2.072 72 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 72 L C 2.342 179.263 176.870 0.085 0.000 1.079 72 L CA 0.597 55.470 54.840 0.055 0.000 0.752 72 L CB -0.104 41.961 42.059 0.011 0.000 0.906 72 L HN 0.027 nan 8.230 nan 0.000 0.436 73 I N -1.317 119.312 120.570 0.098 0.000 2.286 73 I HA -0.331 3.839 4.170 -0.001 0.000 0.248 73 I C 2.356 178.651 176.117 0.297 0.000 1.115 73 I CA 1.172 62.580 61.300 0.180 0.000 1.392 73 I CB -0.215 37.919 38.000 0.224 0.000 1.065 73 I HN 0.191 nan 8.210 nan 0.000 0.418 74 F N 1.733 121.783 119.950 0.167 0.000 2.171 74 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 74 F C 2.284 178.168 175.800 0.140 0.000 1.090 74 F CA 1.509 59.634 58.000 0.209 0.000 1.293 74 F CB -0.709 38.434 39.000 0.238 0.000 1.013 74 F HN 0.115 nan 8.300 nan 0.000 0.486 75 N N 0.241 118.959 118.700 0.029 0.000 2.084 75 N HA -0.261 4.478 4.740 -0.001 0.000 0.190 75 N C 1.928 177.371 175.510 -0.112 0.000 1.030 75 N CA 1.576 54.565 53.050 -0.103 0.000 0.849 75 N CB -0.239 38.243 38.487 -0.008 0.000 1.012 75 N HN 0.377 nan 8.380 nan 0.000 0.423 76 Q N 0.328 120.107 119.800 -0.036 0.000 2.167 76 Q HA -0.007 4.333 4.340 -0.001 0.000 0.202 76 Q C 1.717 177.682 176.000 -0.059 0.000 0.970 76 Q CA 1.547 57.322 55.803 -0.047 0.000 0.855 76 Q CB -0.330 28.394 28.738 -0.024 0.000 0.911 76 Q HN 0.229 nan 8.270 nan 0.000 0.438 77 T N 0.345 114.900 114.554 0.001 0.000 2.777 77 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 77 T C 1.312 176.003 174.700 -0.015 0.000 1.040 77 T CA 1.367 63.505 62.100 0.062 0.000 1.141 77 T CB -0.161 68.929 68.868 0.369 0.000 0.868 77 T HN 0.421 nan 8.240 nan 0.000 0.444 78 E N 0.801 120.884 120.200 -0.195 0.000 2.118 78 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 78 E C 2.579 179.143 176.600 -0.060 0.000 0.992 78 E CA 0.954 57.246 56.400 -0.180 0.000 0.804 78 E CB -0.001 29.479 29.700 -0.367 0.000 0.741 78 E HN 0.538 nan 8.360 nan 0.000 0.458 79 Q N 0.149 119.896 119.800 -0.088 0.000 2.083 79 Q HA -0.088 4.251 4.340 -0.001 0.000 0.198 79 Q C 1.865 177.812 176.000 -0.088 0.000 0.969 79 Q CA 0.775 56.532 55.803 -0.076 0.000 0.838 79 Q CB -0.209 28.478 28.738 -0.086 0.000 0.900 79 Q HN 0.302 nan 8.270 nan 0.000 0.436 80 N N 1.200 119.838 118.700 -0.104 0.000 2.188 80 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 80 N C 2.069 177.506 175.510 -0.122 0.000 1.018 80 N CA 0.801 53.764 53.050 -0.144 0.000 0.858 80 N CB -0.267 38.104 38.487 -0.193 0.000 0.989 80 N HN 0.208 nan 8.380 nan 0.000 0.426 81 L N 0.357 121.576 121.223 -0.007 0.000 2.046 81 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 81 L C 2.294 179.082 176.870 -0.137 0.000 1.077 81 L CA 0.733 55.622 54.840 0.082 0.000 0.747 81 L CB -0.344 41.908 42.059 0.321 0.000 0.896 81 L HN 0.132 nan 8.230 nan 0.000 0.432 82 L N -0.261 120.899 121.223 -0.105 0.000 2.072 82 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 82 L C 2.376 179.099 176.870 -0.245 0.000 1.079 82 L CA 1.615 56.333 54.840 -0.203 0.000 0.752 82 L CB -0.404 41.644 42.059 -0.019 0.000 0.906 82 L HN 0.177 nan 8.230 nan 0.000 0.436 83 E N -0.391 119.692 120.200 -0.196 0.000 2.038 83 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 83 E C 2.236 178.657 176.600 -0.299 0.000 1.000 83 E CA 1.813 58.094 56.400 -0.199 0.000 0.803 83 E CB -0.339 29.269 29.700 -0.153 0.000 0.750 83 E HN 0.499 nan 8.360 nan 0.000 0.448 84 L N 0.712 121.679 121.223 -0.427 0.000 2.056 84 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 84 L C 2.661 179.127 176.870 -0.673 0.000 1.078 84 L CA 1.108 55.518 54.840 -0.717 0.000 0.749 84 L CB -0.363 40.950 42.059 -1.243 0.000 0.901 84 L HN 0.120 nan 8.230 nan 0.000 0.433 85 E N 0.984 120.883 120.200 -0.502 0.000 2.118 85 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 85 E C 1.869 178.373 176.600 -0.160 0.000 0.992 85 E CA 1.617 57.883 56.400 -0.224 0.000 0.804 85 E CB -0.095 29.226 29.700 -0.632 0.000 0.741 85 E HN 0.309 nan 8.360 nan 0.000 0.458 86 I N 0.614 121.045 120.570 -0.232 0.000 2.277 86 I HA -0.006 4.163 4.170 -0.001 0.000 0.243 86 I C 2.294 178.289 176.117 -0.203 0.000 1.094 86 I CA 1.322 62.522 61.300 -0.168 0.000 1.393 86 I CB -0.994 36.912 38.000 -0.157 0.000 1.078 86 I HN 0.225 nan 8.210 nan 0.000 0.417 87 A N -0.035 122.590 122.820 -0.325 0.000 1.897 87 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 87 A C 2.222 179.596 177.584 -0.350 0.000 1.181 87 A CA 1.323 53.063 52.037 -0.495 0.000 0.620 87 A CB -0.600 17.816 19.000 -0.972 0.000 0.821 87 A HN 0.371 nan 8.150 nan 0.000 0.443 88 L N -1.979 119.104 121.223 -0.233 0.000 2.357 88 L HA 0.339 4.679 4.340 -0.001 0.000 0.211 88 L C 1.524 178.589 176.870 0.326 0.000 1.075 88 L CA 0.366 55.236 54.840 0.051 0.000 0.830 88 L CB -0.926 41.117 42.059 -0.027 0.000 0.996 88 L HN 0.612 nan 8.230 nan 0.000 0.467 89 G N 0.472 109.441 108.800 0.282 0.000 2.698 89 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.233 89 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.233 89 G C -0.850 174.429 174.900 0.632 0.000 1.352 89 G CA 0.092 45.383 45.100 0.317 0.000 0.879 89 G HN 0.427 nan 8.290 nan 0.000 0.567 90 Y N -2.733 117.661 120.300 0.156 0.000 2.609 90 Y HA 0.853 5.403 4.550 -0.001 0.000 0.336 90 Y C 0.686 176.397 175.900 -0.315 0.000 1.129 90 Y CA -1.036 57.105 58.100 0.069 0.000 1.040 90 Y CB 0.954 39.475 38.460 0.102 0.000 1.310 90 Y HN 0.489 nan 8.280 nan 0.000 0.460 91 R N 0.528 120.748 120.500 -0.468 0.000 2.250 91 R HA 0.137 4.477 4.340 -0.001 0.000 0.194 91 R C 1.142 177.351 176.300 -0.151 0.000 0.927 91 R CA 1.010 56.787 56.100 -0.539 0.000 1.052 91 R CB 0.570 30.381 30.300 -0.815 0.000 1.055 91 R HN 0.794 nan 8.270 nan 0.000 0.537 92 S N -0.741 115.024 115.700 0.108 0.000 3.039 92 S HA 0.137 4.606 4.470 -0.001 0.000 0.251 92 S C 0.195 174.940 174.600 0.243 0.000 1.064 92 S CA -0.015 58.275 58.200 0.151 0.000 0.822 92 S CB 0.736 63.990 63.200 0.091 0.000 0.802 92 S HN 0.199 nan 8.310 nan 0.000 0.519 93 Q N 1.155 121.036 119.800 0.135 0.000 2.352 93 Q HA 0.351 4.691 4.340 -0.001 0.000 0.270 93 Q C -1.686 174.014 176.000 -0.501 0.000 1.006 93 Q CA -0.406 55.256 55.803 -0.236 0.000 0.880 93 Q CB 1.801 30.444 28.738 -0.159 0.000 1.392 93 Q HN 0.408 nan 8.270 nan 0.000 0.401 94 S N 1.785 116.997 115.700 -0.813 0.000 3.530 94 S HA 0.400 4.869 4.470 -0.001 0.000 0.279 94 S C -0.319 173.930 174.600 -0.585 0.000 1.280 94 S CA -0.492 57.289 58.200 -0.698 0.000 0.946 94 S CB 0.459 63.555 63.200 -0.174 0.000 1.501 94 S HN 0.414 nan 8.310 nan 0.000 0.498 95 V N 4.421 123.841 119.914 -0.824 0.000 2.709 95 V HA 0.698 4.817 4.120 -0.001 0.000 0.308 95 V C -1.202 174.789 176.094 -0.173 0.000 1.062 95 V CA -1.203 60.922 62.300 -0.292 0.000 0.901 95 V CB 1.996 33.742 31.823 -0.128 0.000 1.003 95 V HN 0.770 nan 8.190 nan 0.000 0.425 96 L N 6.650 128.057 121.223 0.306 0.000 2.287 96 L HA 0.832 5.171 4.340 -0.001 0.000 0.287 96 L C 0.104 177.322 176.870 0.579 0.000 1.022 96 L CA 0.408 55.594 54.840 0.577 0.000 0.814 96 L CB 1.775 44.240 42.059 0.678 0.000 1.217 96 L HN 0.913 nan 8.230 nan 0.000 0.420 97 T N 1.821 116.670 114.554 0.492 0.000 2.792 97 T HA 0.695 5.044 4.350 -0.001 0.000 0.280 97 T C -0.823 174.151 174.700 0.458 0.000 0.990 97 T CA -0.511 61.831 62.100 0.402 0.000 0.960 97 T CB 0.606 69.604 68.868 0.216 0.000 0.939 97 T HN 0.715 nan 8.240 nan 0.000 0.439 98 W N 1.146 122.437 121.300 -0.015 0.000 3.031 98 W HA 0.800 5.459 4.660 -0.001 0.000 0.337 98 W C -1.183 175.302 176.519 -0.056 0.000 1.187 98 W CA -1.027 56.136 57.345 -0.302 0.000 1.166 98 W CB 1.537 30.345 29.460 -1.087 0.000 1.437 98 W HN 0.770 nan 8.180 nan 0.000 0.551 99 T N 1.137 115.717 114.554 0.045 0.000 2.853 99 T HA 0.477 4.827 4.350 -0.001 0.000 0.311 99 T C -1.571 173.259 174.700 0.216 0.000 1.307 99 T CA -0.655 61.506 62.100 0.102 0.000 1.019 99 T CB 1.155 70.124 68.868 0.169 0.000 1.264 99 T HN 0.871 nan 8.240 nan 0.000 0.497 100 H N 1.026 120.320 119.070 0.372 0.000 2.954 100 H HA 0.666 5.222 4.556 -0.001 0.000 0.361 100 H C -1.364 174.223 175.328 0.431 0.000 1.122 100 H CA -0.840 55.444 56.048 0.394 0.000 1.217 100 H CB 1.818 31.842 29.762 0.437 0.000 1.776 100 H HN 0.508 nan 8.280 nan 0.000 0.533 101 E N 2.063 122.598 120.200 0.559 0.000 2.272 101 E HA 0.392 4.741 4.350 -0.001 0.000 0.269 101 E C -1.285 175.519 176.600 0.340 0.000 0.877 101 E CA -0.905 55.746 56.400 0.419 0.000 0.755 101 E CB 2.486 32.369 29.700 0.305 0.000 1.192 101 E HN 0.563 nan 8.360 nan 0.000 0.422 102 c N 2.926 121.706 118.600 0.301 0.000 2.281 102 c HA 0.443 5.013 4.570 -0.001 0.000 0.323 102 c C -0.205 173.953 174.090 0.112 0.000 1.270 102 c CA -1.010 55.443 56.329 0.207 0.000 1.559 102 c CB -0.407 42.262 42.510 0.265 0.000 2.239 102 c HN 0.626 nan 8.230 nan 0.000 0.488 103 N N 1.822 120.484 118.700 -0.063 0.000 2.446 103 N HA 0.620 5.359 4.740 -0.001 0.000 0.265 103 N C -0.042 175.382 175.510 -0.144 0.000 0.975 103 N CA 0.023 53.025 53.050 -0.080 0.000 0.928 103 N CB 1.420 39.843 38.487 -0.106 0.000 1.160 103 N HN 0.814 nan 8.380 nan 0.000 0.495 104 T N -1.706 112.832 114.554 -0.027 0.000 2.930 104 T HA 0.640 4.989 4.350 -0.001 0.000 0.290 104 T C 0.416 175.117 174.700 0.002 0.000 1.052 104 T CA -0.859 61.241 62.100 0.000 0.000 1.017 104 T CB 1.051 69.976 68.868 0.094 0.000 1.137 104 T HN 0.347 nan 8.240 nan 0.000 0.511 105 T N -0.436 114.124 114.554 0.010 0.000 2.770 105 T HA 0.342 4.692 4.350 -0.001 0.000 0.281 105 T C 1.118 175.827 174.700 0.016 0.000 0.981 105 T CA -0.470 61.632 62.100 0.003 0.000 0.955 105 T CB 0.320 69.192 68.868 0.006 0.000 1.060 105 T HN 0.679 nan 8.240 nan 0.000 0.531 106 E N 1.210 121.411 120.200 0.002 0.000 2.070 106 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 106 E C 1.821 178.433 176.600 0.020 0.000 1.004 106 E CA 1.580 57.983 56.400 0.005 0.000 0.805 106 E CB -0.215 29.479 29.700 -0.010 0.000 0.744 106 E HN 0.755 nan 8.360 nan 0.000 0.451 107 N N -0.094 118.616 118.700 0.017 0.000 2.413 107 N HA -0.003 4.737 4.740 -0.001 0.000 0.207 107 N C 0.677 176.206 175.510 0.032 0.000 1.206 107 N CA 0.875 53.936 53.050 0.018 0.000 0.832 107 N CB 0.573 39.066 38.487 0.009 0.000 1.037 107 N HN 0.229 nan 8.380 nan 0.000 0.467 108 G N 0.480 109.311 108.800 0.053 0.000 2.160 108 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.251 108 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.251 108 G C -0.081 174.870 174.900 0.085 0.000 1.008 108 G CA 0.463 45.609 45.100 0.076 0.000 0.724 108 G HN 0.736 nan 8.290 nan 0.000 0.514 109 S N -0.596 115.151 115.700 0.078 0.000 2.541 109 S HA 0.679 5.148 4.470 -0.001 0.000 0.283 109 S C -0.003 174.680 174.600 0.140 0.000 1.196 109 S CA -0.923 57.341 58.200 0.107 0.000 1.062 109 S CB 1.935 65.183 63.200 0.080 0.000 1.009 109 S HN 1.008 nan 8.310 nan 0.000 0.502 110 F N 3.360 123.331 119.950 0.035 0.000 2.571 110 F HA 0.161 4.688 4.527 -0.001 0.000 0.390 110 F C 0.912 176.734 175.800 0.037 0.000 1.043 110 F CA 0.250 58.275 58.000 0.041 0.000 1.164 110 F CB 0.207 39.227 39.000 0.033 0.000 1.049 110 F HN 0.467 nan 8.300 nan 0.000 0.552 111 V N 5.007 124.663 119.914 -0.430 0.000 2.599 111 V HA 0.428 4.547 4.120 -0.001 0.000 0.237 111 V C 0.811 176.607 176.094 -0.497 0.000 1.081 111 V CA 0.763 62.889 62.300 -0.290 0.000 1.107 111 V CB -0.553 31.157 31.823 -0.189 0.000 0.808 111 V HN 0.863 nan 8.190 nan 0.000 0.486 112 A N -1.060 121.284 122.820 -0.792 0.000 2.594 112 A HA 0.858 5.178 4.320 -0.001 0.000 0.291 112 A C -0.436 176.816 177.584 -0.554 0.000 1.105 112 A CA 0.091 51.785 52.037 -0.571 0.000 0.694 112 A CB 1.555 20.441 19.000 -0.190 0.000 1.291 112 A HN 0.564 nan 8.150 nan 0.000 0.410 113 G N -1.400 107.382 108.800 -0.029 0.000 2.672 113 G HA2 0.704 4.664 3.960 -0.001 0.000 0.292 113 G HA3 0.704 4.664 3.960 -0.001 0.000 0.292 113 G C -1.791 173.282 174.900 0.289 0.000 1.375 113 G CA -0.471 44.765 45.100 0.227 0.000 0.890 113 G HN 1.782 nan 8.290 nan 0.000 0.476 114 Y N -0.487 119.909 120.300 0.159 0.000 2.604 114 Y HA 0.662 5.212 4.550 -0.001 0.000 0.331 114 Y C -1.589 174.428 175.900 0.195 0.000 1.158 114 Y CA -0.849 57.325 58.100 0.125 0.000 1.056 114 Y CB 2.138 40.660 38.460 0.103 0.000 1.330 114 Y HN 0.708 nan 8.280 nan 0.000 0.457 115 E N 2.789 122.575 120.200 -0.691 0.000 2.304 115 E HA 0.667 5.016 4.350 -0.001 0.000 0.277 115 E C -1.497 174.661 176.600 -0.737 0.000 0.898 115 E CA -0.781 55.380 56.400 -0.399 0.000 0.764 115 E CB 1.919 31.645 29.700 0.044 0.000 1.216 115 E HN 1.020 nan 8.360 nan 0.000 0.419 116 G N 2.506 111.086 108.800 -0.366 0.000 2.660 116 G HA2 0.680 4.639 3.960 -0.001 0.000 0.294 116 G HA3 0.680 4.639 3.960 -0.001 0.000 0.294 116 G C -1.713 173.233 174.900 0.077 0.000 1.369 116 G CA -0.546 44.547 45.100 -0.012 0.000 0.912 116 G HN 0.301 nan 8.290 nan 0.000 0.479 117 F N -0.224 119.888 119.950 0.269 0.000 2.565 117 F HA 0.753 5.280 4.527 -0.001 0.000 0.313 117 F C 0.574 176.516 175.800 0.237 0.000 1.091 117 F CA -0.607 57.552 58.000 0.264 0.000 0.915 117 F CB 3.065 42.140 39.000 0.125 0.000 1.208 117 F HN 0.726 nan 8.300 nan 0.000 0.453 118 G N 1.561 110.622 108.800 0.434 0.000 2.638 118 G HA2 0.426 4.386 3.960 -0.001 0.000 0.302 118 G HA3 0.426 4.386 3.960 -0.001 0.000 0.302 118 G C -2.482 172.663 174.900 0.407 0.000 1.365 118 G CA -0.611 44.693 45.100 0.340 0.000 0.987 118 G HN 0.669 nan 8.290 nan 0.000 0.495 119 W N 3.724 125.122 121.300 0.165 0.000 2.538 119 W HA 0.443 5.102 4.660 -0.001 0.000 0.322 119 W C -0.225 176.428 176.519 0.224 0.000 1.028 119 W CA -0.351 57.102 57.345 0.181 0.000 1.228 119 W CB 1.554 31.092 29.460 0.129 0.000 1.356 119 W HN 0.710 nan 8.180 nan 0.000 0.452 120 D N 3.859 124.009 120.400 -0.417 0.000 2.837 120 D HA -0.203 4.436 4.640 -0.001 0.000 0.230 120 D C 1.039 177.392 176.300 0.088 0.000 1.152 120 D CA 2.557 56.446 54.000 -0.185 0.000 0.736 120 D CB -1.130 39.707 40.800 0.061 0.000 1.084 120 D HN 1.048 nan 8.370 nan 0.000 0.429 121 G N -1.035 107.810 108.800 0.075 0.000 2.184 121 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.264 121 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.264 121 G C -0.099 174.878 174.900 0.129 0.000 0.975 121 G CA 0.528 45.694 45.100 0.109 0.000 0.642 121 G HN 0.487 nan 8.290 nan 0.000 0.536 122 E N 0.928 121.209 120.200 0.135 0.000 2.166 122 E HA 0.447 4.796 4.350 -0.001 0.000 0.275 122 E C 0.073 176.731 176.600 0.097 0.000 0.941 122 E CA -0.384 56.061 56.400 0.076 0.000 0.784 122 E CB 1.275 30.942 29.700 -0.054 0.000 1.115 122 E HN 0.118 nan 8.360 nan 0.000 0.399 123 T N 3.012 117.613 114.554 0.077 0.000 2.867 123 T HA 0.022 4.371 4.350 -0.001 0.000 0.297 123 T C 1.083 175.823 174.700 0.067 0.000 0.989 123 T CA 0.114 62.281 62.100 0.112 0.000 1.159 123 T CB 0.387 69.314 68.868 0.098 0.000 0.928 123 T HN 0.305 nan 8.240 nan 0.000 0.538 124 L N 3.904 125.210 121.223 0.138 0.000 2.349 124 L HA 0.523 4.862 4.340 -0.001 0.000 0.200 124 L C 0.327 177.229 176.870 0.054 0.000 1.064 124 L CA 0.910 55.794 54.840 0.074 0.000 0.821 124 L CB 0.204 42.339 42.059 0.127 0.000 1.027 124 L HN 0.820 nan 8.230 nan 0.000 0.476 125 M N -1.515 118.193 119.600 0.179 0.000 2.426 125 M HA 0.524 5.003 4.480 -0.001 0.000 0.289 125 M C -1.764 174.814 176.300 0.462 0.000 1.168 125 M CA -0.541 54.903 55.300 0.240 0.000 0.933 125 M CB 2.181 34.823 32.600 0.069 0.000 1.750 125 M HN -0.127 nan 8.290 nan 0.000 0.494 126 E N 1.930 122.386 120.200 0.425 0.000 2.343 126 E HA 0.771 5.121 4.350 -0.001 0.000 0.270 126 E C -1.967 174.618 176.600 -0.024 0.000 0.895 126 E CA -1.095 55.452 56.400 0.245 0.000 0.767 126 E CB 3.599 33.445 29.700 0.245 0.000 1.248 126 E HN 0.669 nan 8.360 nan 0.000 0.440 127 L N 2.935 123.887 121.223 -0.452 0.000 2.406 127 L HA 0.418 4.757 4.340 -0.001 0.000 0.270 127 L C -1.062 175.624 176.870 -0.307 0.000 0.982 127 L CA -0.087 54.328 54.840 -0.709 0.000 0.843 127 L CB 0.646 41.771 42.059 -1.557 0.000 1.225 127 L HN 0.591 nan 8.230 nan 0.000 0.412 128 K N 2.101 122.439 120.400 -0.103 0.000 2.213 128 K HA 0.700 5.020 4.320 -0.001 0.000 0.254 128 K C -1.014 175.603 176.600 0.029 0.000 1.062 128 K CA -0.696 55.629 56.287 0.063 0.000 0.884 128 K CB 1.028 33.646 32.500 0.198 0.000 1.437 128 K HN 0.468 nan 8.250 nan 0.000 0.464 129 D N 0.466 120.909 120.400 0.072 0.000 3.307 129 D HA -0.317 4.322 4.640 -0.001 0.000 0.197 129 D C 0.327 176.666 176.300 0.065 0.000 1.363 129 D CA 1.911 55.949 54.000 0.063 0.000 1.100 129 D CB -1.120 39.705 40.800 0.041 0.000 0.616 129 D HN 0.954 nan 8.370 nan 0.000 0.719 130 N N 1.491 120.218 118.700 0.045 0.000 2.799 130 N HA -0.055 4.685 4.740 -0.001 0.000 0.202 130 N C 0.513 176.027 175.510 0.007 0.000 1.502 130 N CA 0.471 53.542 53.050 0.036 0.000 0.957 130 N CB -0.755 37.746 38.487 0.023 0.000 1.148 130 N HN 0.495 nan 8.380 nan 0.000 0.455 131 L N -0.553 120.665 121.223 -0.007 0.000 4.173 131 L HA -0.291 4.048 4.340 -0.001 0.000 0.475 131 L C 0.767 177.579 176.870 -0.096 0.000 1.115 131 L CA 0.699 55.494 54.840 -0.075 0.000 0.702 131 L CB -2.225 39.820 42.059 -0.023 0.000 1.615 131 L HN 0.686 nan 8.230 nan 0.000 0.803 132 T N -4.706 109.795 114.554 -0.088 0.000 2.980 132 T HA 0.385 4.735 4.350 -0.001 0.000 0.252 132 T C 0.442 175.126 174.700 -0.028 0.000 0.962 132 T CA -0.286 61.789 62.100 -0.042 0.000 0.932 132 T CB 0.407 69.272 68.868 -0.004 0.000 1.188 132 T HN 0.199 nan 8.240 nan 0.000 0.500 133 L N 1.532 122.718 121.223 -0.061 0.000 2.349 133 L HA 0.563 4.902 4.340 -0.001 0.000 0.278 133 L C -1.335 175.522 176.870 -0.021 0.000 0.996 133 L CA -1.115 53.731 54.840 0.011 0.000 0.825 133 L CB 1.697 43.778 42.059 0.036 0.000 1.243 133 L HN 0.243 nan 8.230 nan 0.000 0.412 134 W N 2.676 123.981 121.300 0.010 0.000 2.311 134 W HA 0.355 5.015 4.660 -0.001 0.000 0.310 134 W C 1.007 177.529 176.519 0.004 0.000 1.274 134 W CA -0.145 57.203 57.345 0.005 0.000 1.215 134 W CB 1.257 30.702 29.460 -0.026 0.000 1.227 134 W HN 0.422 nan 8.180 nan 0.000 0.523 135 T N 0.515 115.207 114.554 0.229 0.000 2.912 135 T HA 0.849 5.198 4.350 -0.001 0.000 0.280 135 T C 0.464 175.246 174.700 0.137 0.000 0.989 135 T CA -0.466 61.722 62.100 0.147 0.000 0.995 135 T CB 1.679 70.605 68.868 0.098 0.000 1.077 135 T HN 0.461 nan 8.240 nan 0.000 0.531 136 G N -0.006 108.825 108.800 0.051 0.000 3.008 136 G HA2 0.697 4.656 3.960 -0.001 0.000 0.181 136 G HA3 0.697 4.656 3.960 -0.001 0.000 0.181 136 G C -2.775 172.026 174.900 -0.166 0.000 1.309 136 G CA -1.637 43.442 45.100 -0.035 0.000 1.009 136 G HN 0.669 nan 8.290 nan 0.000 0.584 137 P HA 0.152 nan 4.420 nan 0.000 0.273 137 P C -0.609 176.349 177.300 -0.569 0.000 1.250 137 P CA -0.493 62.297 63.100 -0.516 0.000 0.793 137 P CB 0.546 31.828 31.700 -0.698 0.000 1.011 138 N N 0.632 119.141 118.700 -0.319 0.000 2.918 138 N HA 0.064 4.804 4.740 -0.001 0.000 0.247 138 N C 0.358 175.792 175.510 -0.126 0.000 1.117 138 N CA 0.006 52.955 53.050 -0.168 0.000 1.005 138 N CB -0.874 37.581 38.487 -0.053 0.000 1.297 138 N HN 0.340 nan 8.380 nan 0.000 0.513 139 Y N 0.696 121.005 120.300 0.015 0.000 2.446 139 Y HA -0.268 4.282 4.550 -0.001 0.000 0.287 139 Y C 2.321 178.237 175.900 0.027 0.000 1.159 139 Y CA 1.488 59.596 58.100 0.012 0.000 1.297 139 Y CB -0.002 38.465 38.460 0.012 0.000 0.974 139 Y HN 0.630 nan 8.280 nan 0.000 0.557 140 E N 1.207 121.499 120.200 0.152 0.000 2.152 140 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 140 E C 1.628 178.285 176.600 0.095 0.000 0.983 140 E CA 1.520 57.987 56.400 0.112 0.000 0.818 140 E CB -0.801 28.948 29.700 0.082 0.000 0.758 140 E HN 0.786 nan 8.360 nan 0.000 0.467 141 I N -3.880 116.739 120.570 0.081 0.000 4.139 141 I HA 0.391 4.561 4.170 -0.001 0.000 0.335 141 I C 1.063 177.239 176.117 0.098 0.000 1.327 141 I CA -0.124 61.224 61.300 0.082 0.000 1.112 141 I CB 1.270 39.308 38.000 0.063 0.000 1.058 141 I HN 0.067 nan 8.210 nan 0.000 0.396 142 S N 1.901 117.653 115.700 0.086 0.000 2.508 142 S HA 0.206 4.675 4.470 -0.001 0.000 0.284 142 S C 0.810 175.490 174.600 0.133 0.000 1.192 142 S CA -0.843 57.395 58.200 0.064 0.000 1.070 142 S CB 0.607 63.768 63.200 -0.064 0.000 1.004 142 S HN 0.517 nan 8.310 nan 0.000 0.493 143 W N 5.330 126.703 121.300 0.121 0.000 2.421 143 W HA -0.061 4.598 4.660 -0.001 0.000 0.270 143 W C 0.624 177.236 176.519 0.155 0.000 1.233 143 W CA 0.334 57.750 57.345 0.118 0.000 1.226 143 W CB -0.837 28.682 29.460 0.099 0.000 1.121 143 W HN 0.584 nan 8.180 nan 0.000 0.579 144 L N 2.262 123.250 121.223 -0.393 0.000 2.556 144 L HA -0.246 4.093 4.340 -0.001 0.000 0.230 144 L C 2.608 179.546 176.870 0.115 0.000 1.163 144 L CA 1.910 56.532 54.840 -0.363 0.000 0.819 144 L CB -0.723 41.115 42.059 -0.369 0.000 0.939 144 L HN 0.122 nan 8.230 nan 0.000 0.452 145 K N -0.354 120.180 120.400 0.223 0.000 2.362 145 K HA -0.234 4.085 4.320 -0.001 0.000 0.200 145 K C 1.928 178.566 176.600 0.063 0.000 1.046 145 K CA 0.926 57.308 56.287 0.159 0.000 0.952 145 K CB -0.180 32.408 32.500 0.147 0.000 0.753 145 K HN 0.103 nan 8.250 nan 0.000 0.466 146 Q N 1.209 121.103 119.800 0.157 0.000 2.291 146 Q HA -0.094 4.245 4.340 -0.001 0.000 0.206 146 Q C 0.748 176.812 176.000 0.107 0.000 0.976 146 Q CA 1.377 57.273 55.803 0.155 0.000 0.875 146 Q CB 0.248 29.151 28.738 0.275 0.000 0.927 146 Q HN 0.315 nan 8.270 nan 0.000 0.450 147 Q N -0.892 118.968 119.800 0.100 0.000 2.129 147 Q HA 0.127 4.466 4.340 -0.001 0.000 0.274 147 Q C 0.302 176.352 176.000 0.083 0.000 0.854 147 Q CA -0.048 55.808 55.803 0.089 0.000 1.123 147 Q CB 0.718 29.517 28.738 0.102 0.000 1.226 147 Q HN 0.370 nan 8.270 nan 0.000 0.454 148 K N 0.837 121.211 120.400 -0.045 0.000 2.044 148 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 148 K C 1.773 178.307 176.600 -0.110 0.000 1.049 148 K CA 2.344 58.497 56.287 -0.224 0.000 0.927 148 K CB 0.179 32.281 32.500 -0.663 0.000 0.713 148 K HN 0.299 nan 8.250 nan 0.000 0.443 149 T N -1.745 112.765 114.554 -0.072 0.000 2.821 149 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 149 T C 1.934 176.629 174.700 -0.008 0.000 1.046 149 T CA 1.182 63.257 62.100 -0.043 0.000 1.139 149 T CB -0.631 68.218 68.868 -0.031 0.000 0.871 149 T HN 0.451 nan 8.240 nan 0.000 0.454 150 Y N 1.901 122.160 120.300 -0.068 0.000 2.163 150 Y HA 0.081 4.631 4.550 -0.001 0.000 0.288 150 Y C 2.043 177.895 175.900 -0.081 0.000 1.136 150 Y CA 0.815 58.869 58.100 -0.075 0.000 1.147 150 Y CB -0.406 38.008 38.460 -0.078 0.000 0.987 150 Y HN 0.196 nan 8.280 nan 0.000 0.509 151 I N 0.282 120.809 120.570 -0.072 0.000 2.142 151 I HA -0.309 3.861 4.170 -0.001 0.000 0.240 151 I C 1.896 177.916 176.117 -0.161 0.000 1.078 151 I CA 1.745 62.957 61.300 -0.147 0.000 1.343 151 I CB -0.514 37.536 38.000 0.083 0.000 1.046 151 I HN 0.164 nan 8.210 nan 0.000 0.405 152 D N 1.021 121.398 120.400 -0.039 0.000 2.182 152 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 152 D C 2.149 178.378 176.300 -0.119 0.000 0.986 152 D CA 1.434 55.414 54.000 -0.033 0.000 0.847 152 D CB -0.561 40.244 40.800 0.009 0.000 0.942 152 D HN 0.433 nan 8.370 nan 0.000 0.467 153 G N 0.669 109.360 108.800 -0.181 0.000 2.402 153 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 153 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 153 G C 1.734 176.469 174.900 -0.276 0.000 1.162 153 G CA 0.519 45.495 45.100 -0.206 0.000 0.777 153 G HN 0.116 nan 8.290 nan 0.000 0.539 154 K N 0.548 120.702 120.400 -0.409 0.000 2.001 154 K HA 0.112 4.431 4.320 -0.001 0.000 0.208 154 K C 2.452 178.843 176.600 -0.348 0.000 1.048 154 K CA 0.538 56.569 56.287 -0.427 0.000 0.932 154 K CB -0.782 31.380 32.500 -0.564 0.000 0.715 154 K HN 0.385 nan 8.250 nan 0.000 0.437 155 I N 1.065 121.452 120.570 -0.304 0.000 2.194 155 I HA -0.240 3.929 4.170 -0.001 0.000 0.246 155 I C 1.148 177.158 176.117 -0.178 0.000 1.093 155 I CA 1.225 62.372 61.300 -0.255 0.000 1.355 155 I CB -0.046 37.876 38.000 -0.131 0.000 1.046 155 I HN -0.044 nan 8.210 nan 0.000 0.413 156 K N 1.370 121.690 120.400 -0.133 0.000 2.778 156 K HA 0.168 4.488 4.320 -0.001 0.000 0.238 156 K C -0.062 176.471 176.600 -0.112 0.000 1.233 156 K CA 0.172 56.406 56.287 -0.087 0.000 1.195 156 K CB -0.235 32.236 32.500 -0.049 0.000 1.743 156 K HN 0.408 nan 8.250 nan 0.000 0.418 157 N N 0.634 119.247 118.700 -0.145 0.000 1.842 157 N HA 0.009 4.748 4.740 -0.001 0.000 0.226 157 N C -0.507 174.904 175.510 -0.166 0.000 1.431 157 N CA -0.124 52.838 53.050 -0.148 0.000 0.722 157 N CB 0.727 39.105 38.487 -0.182 0.000 1.040 157 N HN 0.038 nan 8.380 nan 0.000 0.534 158 I N 3.403 123.854 120.570 -0.199 0.000 2.379 158 I HA 0.078 4.248 4.170 -0.001 0.000 0.290 158 I C 1.047 177.109 176.117 -0.092 0.000 1.063 158 I CA 0.185 61.351 61.300 -0.225 0.000 1.351 158 I CB 0.572 38.322 38.000 -0.418 0.000 1.410 158 I HN 0.200 nan 8.210 nan 0.000 0.505 159 S N 6.329 121.988 115.700 -0.067 0.000 2.579 159 S HA 0.067 4.536 4.470 -0.001 0.000 0.275 159 S C 1.217 175.840 174.600 0.038 0.000 1.345 159 S CA -0.498 57.692 58.200 -0.016 0.000 1.031 159 S CB 1.157 64.343 63.200 -0.023 0.000 0.892 159 S HN 0.653 nan 8.310 nan 0.000 0.529 160 E N 2.061 122.287 120.200 0.044 0.000 2.347 160 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 160 E C 1.620 178.256 176.600 0.060 0.000 1.008 160 E CA 1.241 57.682 56.400 0.068 0.000 0.852 160 E CB -1.122 28.606 29.700 0.047 0.000 0.783 160 E HN 0.801 nan 8.360 nan 0.000 0.505 161 G N 1.254 110.077 108.800 0.038 0.000 2.394 161 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 161 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 161 G C 1.303 176.229 174.900 0.044 0.000 1.165 161 G CA 0.640 45.759 45.100 0.032 0.000 0.784 161 G HN 0.162 nan 8.290 nan 0.000 0.535 162 D N -0.023 120.401 120.400 0.041 0.000 2.224 162 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 162 D C 2.661 179.034 176.300 0.123 0.000 0.965 162 D CA 0.859 54.887 54.000 0.047 0.000 0.852 162 D CB -0.067 40.730 40.800 -0.005 0.000 0.947 162 D HN 0.177 nan 8.370 nan 0.000 0.494 163 T N -0.014 114.649 114.554 0.181 0.000 2.639 163 T HA -0.147 4.203 4.350 -0.001 0.000 0.261 163 T C 2.095 176.894 174.700 0.165 0.000 1.053 163 T CA 2.591 64.868 62.100 0.296 0.000 1.158 163 T CB -0.725 68.327 68.868 0.307 0.000 0.863 163 T HN 0.332 nan 8.240 nan 0.000 0.413 164 T N 2.170 116.786 114.554 0.104 0.000 2.684 164 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 164 T C 1.993 176.732 174.700 0.066 0.000 1.032 164 T CA 1.809 63.946 62.100 0.062 0.000 1.155 164 T CB -1.094 67.800 68.868 0.042 0.000 0.857 164 T HN 0.563 nan 8.240 nan 0.000 0.457 165 I N -0.007 120.609 120.570 0.077 0.000 2.361 165 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 165 I C 2.402 178.588 176.117 0.115 0.000 1.133 165 I CA 1.422 62.769 61.300 0.079 0.000 1.413 165 I CB -0.284 37.753 38.000 0.060 0.000 1.073 165 I HN 0.129 nan 8.210 nan 0.000 0.424 166 Q N 0.909 120.793 119.800 0.142 0.000 2.172 166 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 166 Q C 2.257 178.361 176.000 0.173 0.000 0.964 166 Q CA 1.289 57.203 55.803 0.185 0.000 0.855 166 Q CB -0.370 28.517 28.738 0.247 0.000 0.918 166 Q HN 0.614 nan 8.270 nan 0.000 0.444 167 R N 0.713 121.274 120.500 0.102 0.000 2.115 167 R HA -0.046 4.294 4.340 -0.001 0.000 0.226 167 R C 1.316 177.616 176.300 0.000 0.000 1.100 167 R CA 1.004 57.130 56.100 0.042 0.000 0.980 167 R CB 0.181 30.481 30.300 -0.001 0.000 0.875 167 R HN 0.148 nan 8.270 nan 0.000 0.445 168 N N -0.192 118.527 118.700 0.031 0.000 2.409 168 N HA -0.157 4.583 4.740 -0.001 0.000 0.179 168 N C 1.203 176.744 175.510 0.052 0.000 1.032 168 N CA 0.741 53.795 53.050 0.008 0.000 0.898 168 N CB -0.216 38.288 38.487 0.028 0.000 0.971 168 N HN 0.339 nan 8.380 nan 0.000 0.441 169 Y N 1.362 121.668 120.300 0.011 0.000 2.263 169 Y HA 0.080 4.630 4.550 -0.001 0.000 0.292 169 Y C 1.896 177.840 175.900 0.073 0.000 1.130 169 Y CA 1.011 59.129 58.100 0.029 0.000 1.179 169 Y CB -0.275 38.177 38.460 -0.013 0.000 0.998 169 Y HN -0.091 nan 8.280 nan 0.000 0.532 170 L N -0.052 121.122 121.223 -0.081 0.000 2.131 170 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 170 L C 2.202 179.112 176.870 0.066 0.000 1.087 170 L CA 1.336 56.174 54.840 -0.003 0.000 0.767 170 L CB -0.350 41.851 42.059 0.235 0.000 0.917 170 L HN 0.031 nan 8.230 nan 0.000 0.441 171 K N -0.435 119.830 120.400 -0.225 0.000 2.361 171 K HA 0.070 4.389 4.320 -0.001 0.000 0.196 171 K C 1.504 178.004 176.600 -0.167 0.000 1.039 171 K CA 0.552 56.528 56.287 -0.518 0.000 1.001 171 K CB 0.344 32.379 32.500 -0.775 0.000 0.795 171 K HN 0.340 nan 8.250 nan 0.000 0.495 172 G N 0.791 109.534 108.800 -0.094 0.000 2.754 172 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.210 172 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.210 172 G C 0.708 175.614 174.900 0.010 0.000 2.092 172 G CA -0.055 45.027 45.100 -0.031 0.000 0.766 172 G HN 0.025 nan 8.290 nan 0.000 0.745 173 N N -0.325 118.405 118.700 0.050 0.000 2.122 173 N HA -0.230 4.510 4.740 -0.001 0.000 0.199 173 N C 1.976 177.636 175.510 0.249 0.000 1.007 173 N CA 1.876 55.039 53.050 0.189 0.000 0.892 173 N CB -0.620 38.035 38.487 0.279 0.000 1.050 173 N HN 0.336 nan 8.380 nan 0.000 0.468 174 c N 0.201 118.778 118.600 -0.039 0.000 2.457 174 c HA -0.036 4.533 4.570 -0.001 0.000 0.278 174 c C 2.745 176.946 174.090 0.184 0.000 1.309 174 c CA 1.640 57.983 56.329 0.024 0.000 1.735 174 c CB -1.548 40.747 42.510 -0.358 0.000 1.992 174 c HN 0.681 nan 8.230 nan 0.000 0.493 175 T N -1.256 113.385 114.554 0.144 0.000 2.770 175 T HA -0.176 4.173 4.350 -0.001 0.000 0.263 175 T C 1.679 176.442 174.700 0.105 0.000 1.039 175 T CA 1.447 63.653 62.100 0.177 0.000 1.142 175 T CB -0.587 68.394 68.868 0.188 0.000 0.868 175 T HN 0.655 nan 8.240 nan 0.000 0.435 176 Q N -0.117 119.705 119.800 0.037 0.000 2.170 176 Q HA -0.020 4.320 4.340 -0.001 0.000 0.203 176 Q C 1.784 177.645 176.000 -0.232 0.000 0.976 176 Q CA 1.422 57.165 55.803 -0.101 0.000 0.858 176 Q CB -0.281 28.363 28.738 -0.156 0.000 0.907 176 Q HN 0.685 nan 8.270 nan 0.000 0.433 177 W N -0.601 120.629 121.300 -0.117 0.000 2.658 177 W HA 0.031 4.691 4.660 -0.000 0.000 0.263 177 W C 2.386 178.679 176.519 -0.376 0.000 1.274 177 W CA 0.459 57.600 57.345 -0.339 0.000 1.343 177 W CB 0.203 29.527 29.460 -0.227 0.000 1.106 177 W HN -0.017 nan 8.180 nan 0.000 0.615 178 S N 0.249 116.034 115.700 0.142 0.000 2.368 178 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 178 S C 2.059 176.722 174.600 0.105 0.000 1.029 178 S CA 1.680 60.012 58.200 0.219 0.000 0.988 178 S CB -0.756 62.669 63.200 0.374 0.000 0.838 178 S HN 0.197 nan 8.310 nan 0.000 0.462 179 V N 0.812 120.741 119.914 0.024 0.000 2.307 179 V HA -0.110 4.010 4.120 -0.001 0.000 0.245 179 V C 2.022 178.064 176.094 -0.085 0.000 1.045 179 V CA 1.256 63.551 62.300 -0.008 0.000 1.024 179 V CB -0.957 30.840 31.823 -0.042 0.000 0.651 179 V HN 0.320 nan 8.190 nan 0.000 0.449 180 I N 0.203 120.640 120.570 -0.221 0.000 2.091 180 I HA -0.244 3.926 4.170 -0.001 0.000 0.239 180 I C 2.790 178.874 176.117 -0.055 0.000 1.061 180 I CA 2.250 63.422 61.300 -0.213 0.000 1.317 180 I CB -1.628 36.054 38.000 -0.530 0.000 1.031 180 I HN 0.334 nan 8.210 nan 0.000 0.401 181 Y N 1.000 121.196 120.300 -0.173 0.000 2.256 181 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 181 Y C 3.013 178.714 175.900 -0.332 0.000 1.155 181 Y CA 1.210 59.024 58.100 -0.478 0.000 1.203 181 Y CB -1.335 36.302 38.460 -1.371 0.000 0.980 181 Y HN 0.113 nan 8.280 nan 0.000 0.530 182 S N -0.498 115.239 115.700 0.062 0.000 2.400 182 S HA -0.155 4.314 4.470 -0.001 0.000 0.232 182 S C 2.356 176.956 174.600 -0.001 0.000 1.025 182 S CA 1.189 59.518 58.200 0.215 0.000 0.993 182 S CB -0.746 62.576 63.200 0.202 0.000 0.808 182 S HN 0.660 nan 8.310 nan 0.000 0.478 183 G N -0.982 107.764 108.800 -0.089 0.000 2.511 183 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.217 183 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.217 183 G C 0.874 175.522 174.900 -0.420 0.000 1.133 183 G CA 0.214 45.154 45.100 -0.268 0.000 0.792 183 G HN 0.543 nan 8.290 nan 0.000 0.539 184 F N 0.694 120.494 119.950 -0.251 0.000 2.731 184 F HA 0.231 4.758 4.527 0.000 0.000 0.298 184 F C 1.659 177.028 175.800 -0.718 0.000 1.106 184 F CA -0.438 57.369 58.000 -0.321 0.000 1.329 184 F CB 0.160 39.078 39.000 -0.137 0.000 1.100 184 F HN 0.152 nan 8.300 nan 0.000 0.592 185 Q N 1.695 121.061 119.800 -0.724 0.000 2.368 185 Q HA 0.355 4.695 4.340 -0.001 0.000 0.237 185 Q C -2.558 173.258 176.000 -0.306 0.000 0.987 185 Q CA -2.039 53.240 55.803 -0.873 0.000 0.896 185 Q CB -0.276 28.198 28.738 -0.441 0.000 1.241 185 Q HN -0.037 nan 8.270 nan 0.000 0.485 186 P HA 0.127 nan 4.420 nan 0.000 0.271 186 P C -2.340 175.047 177.300 0.145 0.000 1.233 186 P CA -0.838 62.275 63.100 0.021 0.000 0.789 186 P CB -0.249 31.469 31.700 0.030 0.000 0.951 187 P HA 0.104 nan 4.420 nan 0.000 0.279 187 P C -0.721 176.623 177.300 0.073 0.000 1.276 187 P CA -0.352 62.779 63.100 0.052 0.000 0.801 187 P CB 0.452 32.154 31.700 0.003 0.000 1.127 188 V N 0.853 120.729 119.914 -0.063 0.000 2.584 188 V HA -0.002 4.118 4.120 -0.001 0.000 0.303 188 V C 0.693 176.664 176.094 -0.205 0.000 1.035 188 V CA 1.043 63.233 62.300 -0.184 0.000 1.172 188 V CB -0.756 30.857 31.823 -0.349 0.000 0.896 188 V HN 0.563 nan 8.190 nan 0.000 0.486 189 T N 5.557 120.095 114.554 -0.028 0.000 2.772 189 T HA 0.373 4.723 4.350 -0.001 0.000 0.288 189 T C -0.233 174.446 174.700 -0.036 0.000 0.994 189 T CA -0.440 61.643 62.100 -0.029 0.000 0.951 189 T CB 0.240 69.197 68.868 0.149 0.000 0.933 189 T HN 0.634 nan 8.240 nan 0.000 0.447 190 H N 3.984 122.983 119.070 -0.117 0.000 2.615 190 H HA 0.291 4.846 4.556 -0.001 0.000 0.363 190 H C -1.993 173.161 175.328 -0.290 0.000 1.148 190 H CA -1.895 53.901 56.048 -0.419 0.000 1.401 190 H CB 0.627 29.598 29.762 -1.319 0.000 1.461 190 H HN 0.380 nan 8.280 nan 0.000 0.588 191 P HA 0.047 nan 4.420 nan 0.000 0.274 191 P C -0.218 177.202 177.300 0.201 0.000 1.237 191 P CA -0.358 62.803 63.100 0.101 0.000 0.793 191 P CB 1.163 32.860 31.700 -0.005 0.000 0.977 192 V N 2.633 122.708 119.914 0.269 0.000 2.465 192 V HA 0.165 4.284 4.120 -0.001 0.000 0.279 192 V C 0.391 176.691 176.094 0.344 0.000 1.045 192 V CA -0.340 62.113 62.300 0.255 0.000 0.938 192 V CB 1.539 33.460 31.823 0.163 0.000 0.986 192 V HN 0.261 nan 8.190 nan 0.000 0.467 193 V N 5.816 125.896 119.914 0.276 0.000 2.448 193 V HA 0.547 4.666 4.120 -0.001 0.000 0.295 193 V C -0.163 176.066 176.094 0.225 0.000 1.025 193 V CA -0.800 61.649 62.300 0.248 0.000 0.859 193 V CB 1.677 33.598 31.823 0.164 0.000 0.988 193 V HN 0.869 nan 8.190 nan 0.000 0.431 194 K N 2.775 123.355 120.400 0.299 0.000 2.422 194 K HA 0.831 5.150 4.320 -0.001 0.000 0.251 194 K C -0.372 176.391 176.600 0.273 0.000 0.933 194 K CA -0.342 56.111 56.287 0.276 0.000 0.798 194 K CB 2.360 35.063 32.500 0.338 0.000 1.238 194 K HN 0.916 nan 8.250 nan 0.000 0.428 195 G N 0.590 109.459 108.800 0.116 0.000 2.684 195 G HA2 0.769 4.729 3.960 -0.001 0.000 0.290 195 G HA3 0.769 4.729 3.960 -0.001 0.000 0.290 195 G C -1.019 173.561 174.900 -0.534 0.000 1.425 195 G CA -0.396 44.585 45.100 -0.199 0.000 0.822 195 G HN 0.891 nan 8.290 nan 0.000 0.482 196 G N -2.031 106.072 108.800 -1.162 0.000 2.335 196 G HA2 0.690 4.649 3.960 -0.001 0.000 0.291 196 G HA3 0.690 4.649 3.960 -0.001 0.000 0.291 196 G C -1.292 173.194 174.900 -0.689 0.000 1.261 196 G CA 0.587 45.237 45.100 -0.750 0.000 0.871 196 G HN 1.950 nan 8.290 nan 0.000 0.491 197 V N -1.876 117.906 119.914 -0.220 0.000 2.962 197 V HA 1.027 5.147 4.120 -0.001 0.000 0.313 197 V C -0.347 175.824 176.094 0.128 0.000 1.099 197 V CA -0.632 61.641 62.300 -0.045 0.000 0.971 197 V CB 1.546 33.338 31.823 -0.052 0.000 1.028 197 V HN 1.557 nan 8.190 nan 0.000 0.430 198 R N 0.981 121.565 120.500 0.140 0.000 2.762 198 R HA 0.563 4.903 4.340 -0.001 0.000 0.271 198 R C -0.855 175.478 176.300 0.055 0.000 1.038 198 R CA -0.721 55.456 56.100 0.129 0.000 0.906 198 R CB 0.592 31.006 30.300 0.190 0.000 1.259 198 R HN 0.616 nan 8.270 nan 0.000 0.457 199 N N 1.361 120.081 118.700 0.033 0.000 2.705 199 N HA -0.146 4.593 4.740 -0.001 0.000 0.255 199 N C -0.953 174.558 175.510 0.002 0.000 1.008 199 N CA 1.216 54.269 53.050 0.005 0.000 0.742 199 N CB -0.758 37.718 38.487 -0.018 0.000 0.906 199 N HN 0.584 nan 8.380 nan 0.000 0.541 200 Q N 0.540 120.348 119.800 0.013 0.000 2.337 200 Q HA 0.115 4.454 4.340 -0.001 0.000 0.270 200 Q C 0.445 176.453 176.000 0.012 0.000 1.002 200 Q CA 0.391 56.203 55.803 0.015 0.000 0.888 200 Q CB 0.934 29.687 28.738 0.025 0.000 1.222 200 Q HN 0.515 nan 8.270 nan 0.000 0.400 201 N N 1.829 120.538 118.700 0.015 0.000 2.577 201 N HA 0.102 4.842 4.740 -0.001 0.000 0.275 201 N C -0.799 174.731 175.510 0.033 0.000 1.091 201 N CA -0.074 52.985 53.050 0.015 0.000 0.843 201 N CB 0.819 39.308 38.487 0.002 0.000 1.295 201 N HN 0.602 nan 8.380 nan 0.000 0.530 202 D N 2.692 123.113 120.400 0.034 0.000 3.955 202 D HA -0.319 4.321 4.640 -0.001 0.000 0.142 202 D C 0.093 176.432 176.300 0.064 0.000 0.877 202 D CA 2.328 56.356 54.000 0.045 0.000 1.100 202 D CB -0.873 39.958 40.800 0.052 0.000 0.533 202 D HN 0.817 nan 8.370 nan 0.000 0.546 203 N N 0.340 119.099 118.700 0.099 0.000 2.251 203 N HA 0.069 4.809 4.740 -0.001 0.000 0.217 203 N C 0.482 176.135 175.510 0.239 0.000 1.124 203 N CA -0.359 52.773 53.050 0.138 0.000 0.843 203 N CB 0.396 38.945 38.487 0.103 0.000 1.024 203 N HN 0.543 nan 8.380 nan 0.000 0.501 204 R N 0.207 120.797 120.500 0.150 0.000 2.832 204 R HA 0.827 5.166 4.340 -0.001 0.000 0.271 204 R C -1.515 174.790 176.300 0.007 0.000 0.996 204 R CA -0.644 55.498 56.100 0.070 0.000 0.977 204 R CB 1.777 32.070 30.300 -0.012 0.000 1.168 204 R HN 0.023 nan 8.270 nan 0.000 0.482 205 A N 1.107 123.896 122.820 -0.052 0.000 2.568 205 A HA 0.450 4.770 4.320 -0.001 0.000 0.291 205 A C -1.661 175.857 177.584 -0.109 0.000 1.159 205 A CA -0.803 51.202 52.037 -0.053 0.000 0.679 205 A CB 1.843 20.826 19.000 -0.028 0.000 1.285 205 A HN 0.824 nan 8.150 nan 0.000 0.428 206 E N 0.039 120.193 120.200 -0.077 0.000 2.199 206 E HA 0.619 4.968 4.350 -0.001 0.000 0.265 206 E C -0.527 176.029 176.600 -0.072 0.000 0.882 206 E CA -0.668 55.679 56.400 -0.089 0.000 0.759 206 E CB 1.721 31.400 29.700 -0.036 0.000 1.148 206 E HN 1.026 nan 8.360 nan 0.000 0.412 207 A N 3.844 126.521 122.820 -0.238 0.000 2.303 207 A HA 0.683 5.003 4.320 -0.001 0.000 0.317 207 A C -0.928 176.613 177.584 -0.072 0.000 1.149 207 A CA -0.513 51.353 52.037 -0.285 0.000 0.822 207 A CB 0.169 18.802 19.000 -0.611 0.000 1.131 207 A HN 0.561 nan 8.150 nan 0.000 0.493 208 F N -0.563 119.461 119.950 0.122 0.000 2.613 208 F HA 0.747 5.274 4.527 -0.001 0.000 0.314 208 F C -0.912 175.134 175.800 0.409 0.000 1.075 208 F CA -1.619 56.575 58.000 0.323 0.000 0.945 208 F CB 1.058 40.177 39.000 0.198 0.000 1.310 208 F HN 0.635 nan 8.300 nan 0.000 0.467 209 c N 1.942 120.890 118.600 0.580 0.000 2.716 209 c HA 0.806 5.375 4.570 -0.001 0.000 0.366 209 c C -1.247 172.941 174.090 0.163 0.000 1.073 209 c CA 0.131 56.599 56.329 0.231 0.000 1.260 209 c CB 0.951 43.370 42.510 -0.152 0.000 1.755 209 c HN 1.079 nan 8.230 nan 0.000 0.475 210 T N 3.987 118.637 114.554 0.161 0.000 2.861 210 T HA 0.589 4.939 4.350 -0.001 0.000 0.287 210 T C -0.562 174.062 174.700 -0.126 0.000 1.003 210 T CA -0.343 61.717 62.100 -0.067 0.000 0.977 210 T CB 1.774 70.551 68.868 -0.151 0.000 0.996 210 T HN 0.627 nan 8.240 nan 0.000 0.448 211 S N 1.871 117.402 115.700 -0.281 0.000 2.454 211 S HA 0.654 5.124 4.470 -0.001 0.000 0.306 211 S C -1.301 173.241 174.600 -0.098 0.000 1.100 211 S CA -0.672 57.470 58.200 -0.097 0.000 1.087 211 S CB 0.353 63.406 63.200 -0.245 0.000 1.019 211 S HN 0.538 nan 8.310 nan 0.000 0.480 212 Y N -0.062 120.354 120.300 0.193 0.000 2.468 212 Y HA 0.561 5.110 4.550 -0.001 0.000 0.342 212 Y C 1.094 177.148 175.900 0.257 0.000 1.021 212 Y CA -0.889 57.347 58.100 0.227 0.000 1.079 212 Y CB 1.253 39.816 38.460 0.171 0.000 1.226 212 Y HN 0.891 nan 8.280 nan 0.000 0.460 213 G N 1.980 110.972 108.800 0.321 0.000 2.366 213 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.299 213 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.299 213 G C -0.442 174.566 174.900 0.181 0.000 1.020 213 G CA 0.446 45.645 45.100 0.165 0.000 1.026 213 G HN 0.641 nan 8.290 nan 0.000 0.512 214 F N -1.588 118.415 119.950 0.089 0.000 2.425 214 F HA 0.892 5.418 4.527 -0.001 0.000 0.331 214 F C -0.396 175.579 175.800 0.292 0.000 1.085 214 F CA -2.737 55.270 58.000 0.012 0.000 1.028 214 F CB 1.470 40.254 39.000 -0.359 0.000 1.177 214 F HN 0.141 nan 8.300 nan 0.000 0.487 215 F N 3.858 124.002 119.950 0.323 0.000 2.604 215 F HA 0.643 5.169 4.527 -0.001 0.000 0.316 215 F C -2.960 173.064 175.800 0.373 0.000 1.136 215 F CA -2.877 55.339 58.000 0.359 0.000 0.989 215 F CB 2.050 41.171 39.000 0.202 0.000 1.258 215 F HN 0.328 nan 8.300 nan 0.000 0.451 216 P HA 0.235 nan 4.420 nan 0.000 0.275 216 P C 0.545 177.930 177.300 0.142 0.000 1.266 216 P CA 0.101 62.857 63.100 -0.574 0.000 0.793 216 P CB 0.769 32.083 31.700 -0.644 0.000 1.074 217 G N -0.616 108.105 108.800 -0.132 0.000 2.559 217 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.216 217 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.216 217 G C 0.202 175.137 174.900 0.058 0.000 1.126 217 G CA 0.324 45.207 45.100 -0.361 0.000 0.778 217 G HN 0.448 nan 8.290 nan 0.000 0.543 218 E N -0.185 120.044 120.200 0.049 0.000 2.324 218 E HA 0.580 4.929 4.350 -0.001 0.000 0.271 218 E C -0.247 176.448 176.600 0.159 0.000 1.028 218 E CA 0.111 56.544 56.400 0.055 0.000 0.890 218 E CB 1.441 31.129 29.700 -0.020 0.000 1.004 218 E HN 0.301 nan 8.360 nan 0.000 0.431 219 I N 1.464 122.074 120.570 0.066 0.000 2.984 219 I HA 0.207 4.377 4.170 -0.001 0.000 0.303 219 I C -1.784 174.298 176.117 -0.058 0.000 1.381 219 I CA -0.603 60.684 61.300 -0.021 0.000 0.988 219 I CB 1.893 39.680 38.000 -0.356 0.000 1.307 219 I HN 0.406 nan 8.210 nan 0.000 0.460 220 Q N 5.692 125.450 119.800 -0.070 0.000 2.310 220 Q HA 0.605 4.945 4.340 -0.001 0.000 0.270 220 Q C -2.054 173.876 176.000 -0.117 0.000 1.025 220 Q CA -0.677 55.080 55.803 -0.077 0.000 0.772 220 Q CB 1.947 30.654 28.738 -0.052 0.000 1.253 220 Q HN 0.543 nan 8.270 nan 0.000 0.450 221 I N 3.009 123.492 120.570 -0.146 0.000 2.410 221 I HA 0.404 4.574 4.170 -0.001 0.000 0.286 221 I C -0.665 175.305 176.117 -0.244 0.000 1.009 221 I CA -0.089 61.081 61.300 -0.216 0.000 1.111 221 I CB 2.251 40.106 38.000 -0.242 0.000 1.262 221 I HN 0.486 nan 8.210 nan 0.000 0.443 222 T N 5.616 120.010 114.554 -0.267 0.000 2.886 222 T HA 0.564 4.913 4.350 -0.001 0.000 0.292 222 T C -0.577 173.970 174.700 -0.254 0.000 1.012 222 T CA -0.475 61.500 62.100 -0.208 0.000 0.982 222 T CB 0.873 69.683 68.868 -0.097 0.000 1.018 222 T HN 0.032 nan 8.240 nan 0.000 0.451 223 F N 2.834 122.791 119.950 0.013 0.000 2.411 223 F HA 0.473 4.999 4.527 -0.001 0.000 0.350 223 F C 0.365 176.197 175.800 0.054 0.000 1.114 223 F CA -0.979 57.067 58.000 0.077 0.000 1.135 223 F CB 0.776 39.846 39.000 0.116 0.000 1.120 223 F HN 0.216 nan 8.300 nan 0.000 0.495 224 I N 3.727 124.403 120.570 0.177 0.000 2.339 224 I HA 0.134 4.304 4.170 -0.001 0.000 0.290 224 I C -0.319 175.604 176.117 -0.323 0.000 0.994 224 I CA -0.644 60.583 61.300 -0.121 0.000 1.191 224 I CB 0.873 38.726 38.000 -0.244 0.000 1.343 224 I HN 0.513 nan 8.210 nan 0.000 0.458 225 H N 7.245 125.956 119.070 -0.598 0.000 2.640 225 H HA 0.302 4.858 4.556 -0.001 0.000 0.297 225 H C -1.310 173.596 175.328 -0.704 0.000 1.073 225 H CA -0.370 55.135 56.048 -0.905 0.000 1.305 225 H CB 0.261 29.645 29.762 -0.631 0.000 1.404 225 H HN 0.325 nan 8.280 nan 0.000 0.459 226 Y N 4.626 124.724 120.300 -0.336 0.000 2.888 226 Y HA 0.485 5.034 4.550 -0.001 0.000 0.341 226 Y C 0.901 176.591 175.900 -0.351 0.000 1.241 226 Y CA 0.232 58.161 58.100 -0.285 0.000 1.440 226 Y CB 0.595 38.971 38.460 -0.140 0.000 1.517 226 Y HN 0.846 nan 8.280 nan 0.000 0.518 227 G N -0.290 108.125 108.800 -0.642 0.000 2.430 227 G HA2 0.157 4.117 3.960 -0.001 0.000 0.300 227 G HA3 0.157 4.117 3.960 -0.001 0.000 0.300 227 G C -0.806 173.746 174.900 -0.580 0.000 1.330 227 G CA -0.674 44.141 45.100 -0.474 0.000 0.813 227 G HN 0.147 nan 8.290 nan 0.000 0.487 228 D N -0.267 120.043 120.400 -0.151 0.000 2.469 228 D HA 0.330 4.970 4.640 -0.001 0.000 0.213 228 D C 1.008 177.401 176.300 0.155 0.000 1.135 228 D CA 0.670 54.657 54.000 -0.022 0.000 0.834 228 D CB 1.205 41.993 40.800 -0.020 0.000 1.009 228 D HN 0.662 nan 8.370 nan 0.000 0.507 229 K N 0.900 121.484 120.400 0.308 0.000 2.292 229 K HA 0.681 5.000 4.320 -0.001 0.000 0.257 229 K C -0.602 176.359 176.600 0.601 0.000 0.940 229 K CA -0.618 55.897 56.287 0.380 0.000 0.811 229 K CB 2.281 34.893 32.500 0.187 0.000 1.120 229 K HN -0.056 nan 8.250 nan 0.000 0.428 230 V N 3.517 123.722 119.914 0.485 0.000 2.851 230 V HA 0.446 4.566 4.120 -0.001 0.000 0.307 230 V C -2.658 173.400 176.094 -0.060 0.000 1.129 230 V CA -1.976 60.405 62.300 0.135 0.000 0.932 230 V CB 2.122 33.985 31.823 0.067 0.000 1.024 230 V HN 0.806 nan 8.190 nan 0.000 0.426 231 P HA 0.126 nan 4.420 nan 0.000 0.266 231 P C 0.612 177.820 177.300 -0.154 0.000 1.195 231 P CA 0.072 62.872 63.100 -0.500 0.000 0.768 231 P CB 0.864 32.180 31.700 -0.640 0.000 0.838 232 E N 2.292 122.464 120.200 -0.045 0.000 2.118 232 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 232 E C 1.156 177.737 176.600 -0.031 0.000 0.992 232 E CA 1.739 58.136 56.400 -0.006 0.000 0.804 232 E CB -0.407 29.308 29.700 0.025 0.000 0.741 232 E HN 0.523 nan 8.360 nan 0.000 0.458 233 D N -0.826 119.541 120.400 -0.055 0.000 2.349 233 D HA -0.038 4.602 4.640 -0.001 0.000 0.224 233 D C 0.340 176.602 176.300 -0.064 0.000 1.029 233 D CA 0.079 54.050 54.000 -0.048 0.000 0.879 233 D CB -0.134 40.639 40.800 -0.044 0.000 0.906 233 D HN -0.039 nan 8.370 nan 0.000 0.528 234 S N 0.370 116.010 115.700 -0.099 0.000 2.549 234 S HA 0.097 4.567 4.470 -0.001 0.000 0.283 234 S C -0.305 174.248 174.600 -0.078 0.000 1.320 234 S CA -0.164 57.968 58.200 -0.114 0.000 1.058 234 S CB 0.498 63.596 63.200 -0.170 0.000 0.882 234 S HN 0.366 nan 8.310 nan 0.000 0.498 235 E N 4.485 124.634 120.200 -0.084 0.000 2.415 235 E HA 0.338 4.687 4.350 -0.001 0.000 0.302 235 E C -2.867 173.661 176.600 -0.120 0.000 0.907 235 E CA -1.787 54.570 56.400 -0.072 0.000 0.798 235 E CB 1.115 30.785 29.700 -0.049 0.000 1.315 235 E HN 0.365 nan 8.360 nan 0.000 0.396 236 P HA 0.070 nan 4.420 nan 0.000 0.266 236 P C -1.197 175.993 177.300 -0.182 0.000 1.195 236 P CA 0.036 63.076 63.100 -0.100 0.000 0.768 236 P CB 0.691 32.447 31.700 0.094 0.000 0.838 237 Q N 2.005 121.574 119.800 -0.386 0.000 2.315 237 Q HA 0.501 4.841 4.340 -0.001 0.000 0.273 237 Q C -1.868 173.912 176.000 -0.367 0.000 1.053 237 Q CA -0.324 55.218 55.803 -0.437 0.000 0.817 237 Q CB 1.184 29.529 28.738 -0.655 0.000 1.326 237 Q HN 0.457 nan 8.270 nan 0.000 0.423 238 c N 3.114 121.636 118.600 -0.130 0.000 2.456 238 c HA 0.654 5.223 4.570 -0.001 0.000 0.325 238 c C -0.015 174.102 174.090 0.046 0.000 1.217 238 c CA -0.890 55.431 56.329 -0.015 0.000 1.687 238 c CB 1.199 43.708 42.510 -0.003 0.000 2.270 238 c HN 0.883 nan 8.230 nan 0.000 0.499 239 N N 2.034 120.801 118.700 0.112 0.000 2.317 239 N HA 0.352 5.091 4.740 -0.001 0.000 0.245 239 N C -2.391 173.177 175.510 0.098 0.000 1.294 239 N CA -1.041 52.084 53.050 0.124 0.000 0.924 239 N CB -0.042 38.536 38.487 0.152 0.000 1.186 239 N HN 0.411 nan 8.380 nan 0.000 0.495 240 P HA 0.073 nan 4.420 nan 0.000 0.273 240 P C -0.323 177.047 177.300 0.116 0.000 1.250 240 P CA -0.474 62.676 63.100 0.083 0.000 0.793 240 P CB 0.474 32.215 31.700 0.068 0.000 1.011 241 L N 1.784 123.072 121.223 0.108 0.000 2.369 241 L HA 0.229 4.569 4.340 -0.001 0.000 0.279 241 L C -0.930 176.042 176.870 0.169 0.000 1.108 241 L CA 0.490 55.420 54.840 0.149 0.000 0.852 241 L CB -0.929 41.178 42.059 0.080 0.000 1.169 241 L HN 0.159 nan 8.230 nan 0.000 0.452 242 L N 7.696 129.048 121.223 0.215 0.000 2.334 242 L HA 0.694 5.033 4.340 -0.001 0.000 0.273 242 L C -2.202 174.777 176.870 0.180 0.000 1.013 242 L CA -1.723 53.217 54.840 0.166 0.000 0.816 242 L CB 1.973 44.083 42.059 0.086 0.000 1.278 242 L HN 0.518 nan 8.230 nan 0.000 0.431 243 P HA 0.353 nan 4.420 nan 0.000 0.290 243 P C -1.239 175.945 177.300 -0.194 0.000 1.283 243 P CA -0.409 62.601 63.100 -0.151 0.000 0.869 243 P CB 1.919 33.565 31.700 -0.090 0.000 1.100 244 T N -1.094 113.283 114.554 -0.295 0.000 2.930 244 T HA 0.265 4.615 4.350 -0.001 0.000 0.290 244 T C 1.080 175.657 174.700 -0.205 0.000 1.052 244 T CA -0.769 61.213 62.100 -0.196 0.000 1.017 244 T CB 0.895 69.677 68.868 -0.144 0.000 1.137 244 T HN 0.116 nan 8.240 nan 0.000 0.511 245 L N 1.375 122.512 121.223 -0.143 0.000 2.079 245 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 245 L C 1.960 178.742 176.870 -0.146 0.000 1.081 245 L CA 2.201 56.964 54.840 -0.128 0.000 0.752 245 L CB -0.869 41.129 42.059 -0.101 0.000 0.896 245 L HN 0.929 nan 8.230 nan 0.000 0.433 246 D N -1.207 119.107 120.400 -0.143 0.000 2.371 246 D HA 0.049 4.689 4.640 -0.001 0.000 0.234 246 D C 1.523 177.716 176.300 -0.179 0.000 1.049 246 D CA 0.760 54.680 54.000 -0.134 0.000 0.907 246 D CB -0.587 40.158 40.800 -0.092 0.000 0.891 246 D HN 0.404 nan 8.370 nan 0.000 0.531 247 G N -0.301 108.349 108.800 -0.250 0.000 2.141 247 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 247 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 247 G C 0.444 175.065 174.900 -0.466 0.000 0.982 247 G CA 0.675 45.580 45.100 -0.325 0.000 0.662 247 G HN 0.832 nan 8.290 nan 0.000 0.527 248 T N -2.163 112.110 114.554 -0.467 0.000 2.889 248 T HA 0.845 5.195 4.350 -0.001 0.000 0.278 248 T C -0.083 174.083 174.700 -0.888 0.000 0.995 248 T CA -0.858 60.986 62.100 -0.427 0.000 0.966 248 T CB 2.112 70.900 68.868 -0.134 0.000 1.237 248 T HN 0.416 nan 8.240 nan 0.000 0.591 249 F N -0.867 118.786 119.950 -0.496 0.000 2.631 249 F HA 0.669 5.195 4.527 -0.001 0.000 0.328 249 F C 0.037 175.374 175.800 -0.772 0.000 1.067 249 F CA -0.974 56.589 58.000 -0.729 0.000 0.969 249 F CB 1.969 40.400 39.000 -0.948 0.000 1.332 249 F HN 0.932 nan 8.300 nan 0.000 0.490 250 H N 0.480 119.414 119.070 -0.227 0.000 2.806 250 H HA 0.564 5.120 4.556 -0.001 0.000 0.367 250 H C -1.566 173.871 175.328 0.182 0.000 1.136 250 H CA -0.468 55.595 56.048 0.025 0.000 1.178 250 H CB 1.888 31.629 29.762 -0.036 0.000 1.718 250 H HN 0.604 nan 8.280 nan 0.000 0.540 251 Q N 3.676 123.440 119.800 -0.061 0.000 2.364 251 Q HA 0.414 4.754 4.340 -0.001 0.000 0.251 251 Q C -1.694 174.209 176.000 -0.161 0.000 0.927 251 Q CA -0.672 55.148 55.803 0.028 0.000 0.924 251 Q CB 1.648 30.492 28.738 0.178 0.000 1.419 251 Q HN 0.913 nan 8.270 nan 0.000 0.427 252 G N 1.485 110.258 108.800 -0.045 0.000 2.420 252 G HA2 0.704 4.663 3.960 -0.001 0.000 0.331 252 G HA3 0.704 4.663 3.960 -0.001 0.000 0.331 252 G C -0.757 174.218 174.900 0.125 0.000 1.168 252 G CA -0.287 44.822 45.100 0.014 0.000 0.936 252 G HN 0.698 nan 8.290 nan 0.000 0.479 253 c N 0.171 118.885 118.600 0.190 0.000 2.889 253 c HA 0.908 5.478 4.570 -0.001 0.000 0.307 253 c C -1.000 173.404 174.090 0.524 0.000 1.251 253 c CA -0.955 55.521 56.329 0.245 0.000 1.593 253 c CB 0.908 43.492 42.510 0.123 0.000 2.104 253 c HN 0.858 nan 8.230 nan 0.000 0.476 254 Y N -0.924 119.589 120.300 0.356 0.000 2.615 254 Y HA 0.898 5.447 4.550 -0.001 0.000 0.341 254 Y C -1.167 174.628 175.900 -0.173 0.000 1.089 254 Y CA -1.447 56.736 58.100 0.138 0.000 1.049 254 Y CB 1.158 39.666 38.460 0.080 0.000 1.296 254 Y HN 0.613 nan 8.280 nan 0.000 0.470 255 V N 1.328 121.036 119.914 -0.342 0.000 2.852 255 V HA 0.799 4.919 4.120 -0.001 0.000 0.300 255 V C -0.967 174.911 176.094 -0.359 0.000 1.205 255 V CA -0.457 61.565 62.300 -0.463 0.000 0.940 255 V CB 1.499 32.809 31.823 -0.855 0.000 1.047 255 V HN 1.463 nan 8.190 nan 0.000 0.429 256 A N 7.676 130.359 122.820 -0.228 0.000 2.450 256 A HA 0.747 5.066 4.320 -0.001 0.000 0.255 256 A C -0.199 177.156 177.584 -0.381 0.000 1.096 256 A CA 0.056 51.946 52.037 -0.245 0.000 0.778 256 A CB 0.151 19.044 19.000 -0.178 0.000 1.031 256 A HN 1.536 nan 8.150 nan 0.000 0.494 257 I N -0.935 119.394 120.570 -0.402 0.000 3.279 257 I HA 0.638 4.807 4.170 -0.001 0.000 0.315 257 I C -1.455 174.467 176.117 -0.324 0.000 1.187 257 I CA -1.357 59.683 61.300 -0.434 0.000 0.953 257 I CB 1.488 39.122 38.000 -0.609 0.000 1.279 257 I HN 0.512 nan 8.210 nan 0.000 0.465 258 F N 1.659 121.581 119.950 -0.048 0.000 2.404 258 F HA 0.249 4.776 4.527 -0.001 0.000 0.345 258 F C 1.887 177.699 175.800 0.019 0.000 1.110 258 F CA -0.207 57.796 58.000 0.004 0.000 1.130 258 F CB 1.930 40.958 39.000 0.047 0.000 1.129 258 F HN 0.667 nan 8.300 nan 0.000 0.500 259 S N 0.559 116.385 115.700 0.209 0.000 2.469 259 S HA -0.234 4.236 4.470 -0.001 0.000 0.238 259 S C 1.187 175.871 174.600 0.141 0.000 0.998 259 S CA 1.214 59.489 58.200 0.125 0.000 0.957 259 S CB -0.611 62.641 63.200 0.086 0.000 0.764 259 S HN 0.777 nan 8.310 nan 0.000 0.514 260 N N 1.056 119.855 118.700 0.165 0.000 2.370 260 N HA 0.031 4.770 4.740 -0.001 0.000 0.198 260 N C -0.042 175.572 175.510 0.174 0.000 1.156 260 N CA -0.040 53.088 53.050 0.130 0.000 0.839 260 N CB -0.240 38.293 38.487 0.077 0.000 0.989 260 N HN 0.370 nan 8.380 nan 0.000 0.468 261 Q N 0.384 120.342 119.800 0.263 0.000 2.245 261 Q HA 0.287 4.626 4.340 -0.001 0.000 0.256 261 Q C -0.809 175.409 176.000 0.363 0.000 0.942 261 Q CA -0.511 55.501 55.803 0.348 0.000 0.896 261 Q CB 1.116 30.179 28.738 0.542 0.000 1.272 261 Q HN 0.168 nan 8.270 nan 0.000 0.442 262 N N 1.633 120.496 118.700 0.272 0.000 2.458 262 N HA 0.288 5.028 4.740 -0.001 0.000 0.270 262 N C -1.211 174.454 175.510 0.259 0.000 1.102 262 N CA 0.216 53.416 53.050 0.250 0.000 0.967 262 N CB 0.369 38.956 38.487 0.167 0.000 1.078 262 N HN 0.350 nan 8.380 nan 0.000 0.471 263 Y N -0.631 119.811 120.300 0.236 0.000 2.524 263 Y HA 0.484 5.034 4.550 -0.001 0.000 0.347 263 Y C 0.483 176.519 175.900 0.226 0.000 1.005 263 Y CA -0.711 57.529 58.100 0.233 0.000 1.025 263 Y CB 2.007 40.544 38.460 0.128 0.000 1.275 263 Y HN 0.460 nan 8.280 nan 0.000 0.460 264 T N -1.762 113.028 114.554 0.393 0.000 2.887 264 T HA 0.586 4.936 4.350 -0.001 0.000 0.292 264 T C -1.331 173.502 174.700 0.223 0.000 1.087 264 T CA -0.864 61.399 62.100 0.272 0.000 1.009 264 T CB 1.485 70.518 68.868 0.276 0.000 1.203 264 T HN 0.776 nan 8.240 nan 0.000 0.518 265 c N 1.575 120.229 118.600 0.090 0.000 2.379 265 c HA 0.812 5.381 4.570 -0.001 0.000 0.323 265 c C -0.093 173.946 174.090 -0.086 0.000 1.262 265 c CA -0.628 55.666 56.329 -0.059 0.000 1.581 265 c CB 0.245 42.682 42.510 -0.123 0.000 2.221 265 c HN 1.090 nan 8.230 nan 0.000 0.497 266 R N 4.695 125.116 120.500 -0.132 0.000 2.437 266 R HA 0.765 5.104 4.340 -0.001 0.000 0.310 266 R C -1.810 174.397 176.300 -0.154 0.000 0.955 266 R CA -0.366 55.659 56.100 -0.125 0.000 0.851 266 R CB 1.520 31.764 30.300 -0.093 0.000 1.161 266 R HN 0.653 nan 8.270 nan 0.000 0.446 267 V N 3.737 123.561 119.914 -0.150 0.000 2.444 267 V HA 0.339 4.459 4.120 -0.001 0.000 0.294 267 V C -0.461 175.594 176.094 -0.066 0.000 1.022 267 V CA -0.634 61.600 62.300 -0.109 0.000 0.850 267 V CB 2.033 33.819 31.823 -0.060 0.000 0.992 267 V HN 0.808 nan 8.190 nan 0.000 0.426 268 T N 4.187 118.731 114.554 -0.016 0.000 2.758 268 T HA 0.396 4.746 4.350 -0.001 0.000 0.285 268 T C 0.378 175.183 174.700 0.175 0.000 0.981 268 T CA -0.164 61.966 62.100 0.051 0.000 0.965 268 T CB 0.996 69.862 68.868 -0.003 0.000 0.927 268 T HN 0.847 nan 8.240 nan 0.000 0.448 269 H N 2.201 121.403 119.070 0.221 0.000 2.329 269 H HA 0.327 4.883 4.556 -0.001 0.000 0.285 269 H C 1.561 176.987 175.328 0.162 0.000 1.062 269 H CA 0.587 56.735 56.048 0.167 0.000 1.511 269 H CB 0.377 30.278 29.762 0.231 0.000 1.471 269 H HN 0.671 nan 8.280 nan 0.000 0.613 270 G N 0.271 109.082 108.800 0.018 0.000 3.226 270 G HA2 0.001 3.960 3.960 -0.001 0.000 0.190 270 G HA3 0.001 3.960 3.960 -0.001 0.000 0.190 270 G C 0.136 175.074 174.900 0.063 0.000 1.988 270 G CA -0.358 44.697 45.100 -0.075 0.000 0.859 270 G HN 0.376 nan 8.290 nan 0.000 0.631 271 N N 0.251 119.024 118.700 0.122 0.000 3.025 271 N HA 0.217 4.957 4.740 -0.001 0.000 0.315 271 N C -1.842 173.776 175.510 0.180 0.000 1.511 271 N CA -0.194 52.915 53.050 0.098 0.000 1.097 271 N CB 0.955 39.483 38.487 0.069 0.000 1.395 271 N HN 0.405 nan 8.380 nan 0.000 0.511 272 W N 0.601 121.843 121.300 -0.095 0.000 3.405 272 W HA 0.296 4.955 4.660 -0.002 0.000 0.329 272 W C -1.379 175.049 176.519 -0.153 0.000 1.142 272 W CA -0.254 56.969 57.345 -0.203 0.000 1.235 272 W CB 1.240 30.344 29.460 -0.593 0.000 1.341 272 W HN -0.217 nan 8.180 nan 0.000 0.481 273 T N 5.058 119.327 114.554 -0.475 0.000 2.881 273 T HA 0.578 4.927 4.350 -0.001 0.000 0.290 273 T C -1.632 172.584 174.700 -0.808 0.000 1.000 273 T CA -0.538 61.272 62.100 -0.483 0.000 0.978 273 T CB 1.722 70.437 68.868 -0.254 0.000 0.997 273 T HN 0.305 nan 8.240 nan 0.000 0.443 274 V N 2.592 122.037 119.914 -0.783 0.000 2.823 274 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 274 V C -1.081 174.822 176.094 -0.318 0.000 1.072 274 V CA -0.634 61.273 62.300 -0.655 0.000 0.937 274 V CB 2.040 33.368 31.823 -0.825 0.000 1.013 274 V HN 0.942 nan 8.190 nan 0.000 0.430 275 E N 4.134 124.206 120.200 -0.214 0.000 2.256 275 E HA 0.652 5.002 4.350 -0.001 0.000 0.268 275 E C -1.606 174.954 176.600 -0.067 0.000 0.877 275 E CA -0.709 55.624 56.400 -0.111 0.000 0.757 275 E CB 1.994 31.648 29.700 -0.076 0.000 1.183 275 E HN 0.675 nan 8.360 nan 0.000 0.418 276 I N 1.224 121.777 120.570 -0.028 0.000 2.647 276 I HA 0.620 4.790 4.170 -0.001 0.000 0.295 276 I C -2.763 173.372 176.117 0.030 0.000 1.078 276 I CA -2.691 58.607 61.300 -0.003 0.000 1.048 276 I CB 1.693 39.695 38.000 0.003 0.000 1.239 276 I HN 0.216 nan 8.210 nan 0.000 0.421 277 P HA 0.293 nan 4.420 nan 0.000 0.271 277 P C -0.063 177.269 177.300 0.053 0.000 1.218 277 P CA 0.074 63.209 63.100 0.057 0.000 0.780 277 P CB 2.054 33.773 31.700 0.031 0.000 0.901 278 I N 0.229 120.853 120.570 0.089 0.000 4.530 278 I HA 0.025 4.194 4.170 -0.001 0.000 0.318 278 I C 0.320 176.453 176.117 0.026 0.000 1.257 278 I CA 0.468 61.788 61.300 0.033 0.000 1.301 278 I CB 0.708 38.758 38.000 0.083 0.000 1.297 278 I HN 0.441 nan 8.210 nan 0.000 0.451 279 S N 0.881 116.646 115.700 0.109 0.000 2.562 279 S HA 0.651 5.120 4.470 -0.001 0.000 0.274 279 S C -0.791 173.892 174.600 0.140 0.000 1.160 279 S CA -0.523 57.739 58.200 0.103 0.000 0.933 279 S CB 1.530 64.790 63.200 0.101 0.000 1.100 279 S HN 0.046 nan 8.310 nan 0.000 0.468 280 V N 0.000 119.971 119.914 0.095 0.000 2.409 280 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 280 V CA 0.000 62.349 62.300 0.081 0.000 1.235 280 V CB 0.000 31.851 31.823 0.046 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556