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 3dff_1_A DATA FIRST_RESID 8 DATA SEQUENCE TRLLAISPHL DDAVLSFGAG LAQAAQDGAN VLVYTVFAGA AQPPYSPAAQ DATA SEQUENCE RXHTIWGLAP DDDAVLYRRK EDIAALDHLR VAHRHGRFLD SIYRKLPDGR DATA SEQUENCE WLTAHVEGRQ KLAVNDHSPD SDHDLVGEVA DDIRSIIDEF DPTLVVTCAA DATA SEQUENCE IGEHPDHEAT RDAALFATHE KNVPVRLWED LPYAVFKSGA VELPQGFRLG DATA SEQUENCE SADVSSVKPE XRSQKFQAVE RYSSQXVLLN GSENNLFDRL DEHARQNAPH DATA SEQUENCE GGYGETTWPV VRSDDS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.715 174.700 0.025 0.000 1.109 8 T CA 0.000 62.114 62.100 0.022 0.000 1.349 8 T CB 0.000 68.897 68.868 0.048 0.000 0.612 9 R N 2.025 122.528 120.500 0.006 0.000 2.320 9 R HA 0.553 4.888 4.340 -0.008 0.000 0.319 9 R C -1.098 175.328 176.300 0.210 0.000 0.969 9 R CA -0.898 55.197 56.100 -0.008 0.000 0.857 9 R CB 1.437 31.500 30.300 -0.395 0.000 1.160 9 R HN 0.356 nan 8.270 nan 0.000 0.491 10 L N 4.796 126.234 121.223 0.359 0.000 2.265 10 L HA 0.396 4.731 4.340 -0.008 0.000 0.289 10 L C -1.338 175.771 176.870 0.397 0.000 1.033 10 L CA -0.785 54.260 54.840 0.342 0.000 0.814 10 L CB 1.216 43.441 42.059 0.275 0.000 1.203 10 L HN 0.464 nan 8.230 nan 0.000 0.423 11 L N 5.918 127.351 121.223 0.350 0.000 2.276 11 L HA 0.796 5.131 4.340 -0.008 0.000 0.286 11 L C -0.219 176.767 176.870 0.194 0.000 1.024 11 L CA -0.153 54.799 54.840 0.187 0.000 0.826 11 L CB 0.983 43.160 42.059 0.196 0.000 1.211 11 L HN 0.759 nan 8.230 nan 0.000 0.422 12 A N 6.468 129.420 122.820 0.220 0.000 2.301 12 A HA 0.722 5.038 4.320 -0.008 0.000 0.312 12 A C -0.452 177.295 177.584 0.272 0.000 1.182 12 A CA -0.437 51.794 52.037 0.322 0.000 0.826 12 A CB 0.260 19.539 19.000 0.464 0.000 1.134 12 A HN 0.708 nan 8.150 nan 0.000 0.501 13 I N 2.341 123.037 120.570 0.211 0.000 2.390 13 I HA 0.223 4.388 4.170 -0.008 0.000 0.283 13 I C 0.329 176.510 176.117 0.107 0.000 1.016 13 I CA -0.143 61.241 61.300 0.141 0.000 1.151 13 I CB 1.617 39.663 38.000 0.076 0.000 1.293 13 I HN 0.552 nan 8.210 nan 0.000 0.458 14 S N 7.285 123.072 115.700 0.145 0.000 2.480 14 S HA 0.427 4.893 4.470 -0.008 0.000 0.286 14 S C -1.611 172.954 174.600 -0.057 0.000 1.180 14 S CA -1.585 56.721 58.200 0.178 0.000 1.075 14 S CB 1.387 64.702 63.200 0.191 0.000 0.996 14 S HN 0.302 nan 8.310 nan 0.000 0.487 15 P HA 0.008 nan 4.420 nan 0.000 0.214 15 P C -0.395 176.769 177.300 -0.227 0.000 1.162 15 P CA 1.380 64.307 63.100 -0.289 0.000 0.879 15 P CB 0.048 31.288 31.700 -0.767 0.000 0.786 16 H N -2.711 116.374 119.070 0.025 0.000 2.797 16 H HA 0.422 4.973 4.556 -0.008 0.000 0.362 16 H C -0.233 175.082 175.328 -0.022 0.000 1.183 16 H CA -1.184 54.885 56.048 0.034 0.000 1.197 16 H CB 0.795 30.558 29.762 0.002 0.000 1.835 16 H HN -0.225 nan 8.280 nan 0.000 0.567 17 L N 2.580 123.861 121.223 0.096 0.000 2.415 17 L HA 0.102 4.437 4.340 -0.008 0.000 0.269 17 L C -0.322 176.386 176.870 -0.270 0.000 1.244 17 L CA 0.478 55.319 54.840 0.000 0.000 1.113 17 L CB -0.620 41.438 42.059 -0.001 0.000 1.352 17 L HN 0.869 nan 8.230 nan 0.000 0.433 18 D N -2.369 117.791 120.400 -0.401 0.000 4.057 18 D HA -0.180 4.455 4.640 -0.008 0.000 0.373 18 D C 0.746 176.843 176.300 -0.340 0.000 0.400 18 D CA -0.072 53.380 54.000 -0.913 0.000 0.785 18 D CB -0.595 39.643 40.800 -0.937 0.000 1.546 18 D HN 0.165 nan 8.370 nan 0.000 0.160 19 D N 1.437 121.787 120.400 -0.084 0.000 2.117 19 D HA 0.010 4.646 4.640 -0.008 0.000 0.198 19 D C 2.119 178.336 176.300 -0.137 0.000 0.982 19 D CA 2.053 56.078 54.000 0.042 0.000 0.828 19 D CB -0.118 40.797 40.800 0.192 0.000 0.967 19 D HN 0.454 nan 8.370 nan 0.000 0.464 20 A N 0.859 123.594 122.820 -0.142 0.000 1.902 20 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 20 A C 2.567 179.977 177.584 -0.290 0.000 1.181 20 A CA 1.117 52.891 52.037 -0.440 0.000 0.623 20 A CB -0.676 18.310 19.000 -0.023 0.000 0.818 20 A HN 0.128 nan 8.150 nan 0.000 0.443 21 V N -0.038 119.834 119.914 -0.070 0.000 2.307 21 V HA -0.226 3.889 4.120 -0.008 0.000 0.245 21 V C 2.553 178.656 176.094 0.015 0.000 1.045 21 V CA 1.832 64.159 62.300 0.046 0.000 1.024 21 V CB -0.793 31.191 31.823 0.268 0.000 0.651 21 V HN 0.560 nan 8.190 nan 0.000 0.449 22 L N -0.057 121.144 121.223 -0.036 0.000 2.042 22 L HA -0.190 4.145 4.340 -0.008 0.000 0.210 22 L C 2.454 179.310 176.870 -0.022 0.000 1.076 22 L CA 1.910 56.743 54.840 -0.013 0.000 0.749 22 L CB -0.432 41.592 42.059 -0.060 0.000 0.893 22 L HN 0.323 nan 8.230 nan 0.000 0.432 23 S N -1.923 113.657 115.700 -0.199 0.000 2.470 23 S HA 0.043 4.508 4.470 -0.008 0.000 0.222 23 S C 1.009 175.516 174.600 -0.156 0.000 1.024 23 S CA 0.281 58.314 58.200 -0.279 0.000 0.931 23 S CB 0.274 63.008 63.200 -0.778 0.000 0.791 23 S HN 0.360 nan 8.310 nan 0.000 0.513 24 F N 0.838 120.531 119.950 -0.428 0.000 2.936 24 F HA 0.408 4.932 4.527 -0.006 0.000 0.334 24 F C 1.442 177.181 175.800 -0.102 0.000 1.170 24 F CA -0.521 57.321 58.000 -0.264 0.000 1.104 24 F CB -0.223 38.522 39.000 -0.424 0.000 1.216 24 F HN 0.100 nan 8.300 nan 0.000 0.518 25 G N 0.758 109.513 108.800 -0.074 0.000 2.422 25 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.218 25 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.218 25 G C 1.807 176.633 174.900 -0.123 0.000 1.146 25 G CA 0.991 46.055 45.100 -0.060 0.000 0.769 25 G HN 0.450 nan 8.290 nan 0.000 0.547 26 A N 0.945 123.717 122.820 -0.079 0.000 1.877 26 A HA 0.155 4.470 4.320 -0.008 0.000 0.216 26 A C 2.738 180.180 177.584 -0.237 0.000 1.186 26 A CA 2.114 54.098 52.037 -0.088 0.000 0.620 26 A CB -1.158 17.887 19.000 0.074 0.000 0.822 26 A HN 0.537 nan 8.150 nan 0.000 0.443 27 G N -0.107 108.400 108.800 -0.490 0.000 2.440 27 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.218 27 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.218 27 G C 1.572 176.043 174.900 -0.715 0.000 1.154 27 G CA 1.133 45.740 45.100 -0.821 0.000 0.767 27 G HN 0.435 nan 8.290 nan 0.000 0.552 28 L N 0.610 121.403 121.223 -0.717 0.000 2.017 28 L HA -0.061 4.274 4.340 -0.008 0.000 0.208 28 L C 3.430 180.213 176.870 -0.146 0.000 1.073 28 L CA 1.119 55.788 54.840 -0.286 0.000 0.745 28 L CB -0.451 41.528 42.059 -0.134 0.000 0.894 28 L HN 0.308 nan 8.230 nan 0.000 0.432 29 A N -0.445 122.289 122.820 -0.144 0.000 1.902 29 A HA -0.279 4.036 4.320 -0.008 0.000 0.217 29 A C 2.202 179.735 177.584 -0.084 0.000 1.181 29 A CA 1.851 53.833 52.037 -0.091 0.000 0.623 29 A CB -0.530 18.419 19.000 -0.085 0.000 0.818 29 A HN 0.424 nan 8.150 nan 0.000 0.443 30 Q N 0.052 119.788 119.800 -0.107 0.000 2.061 30 Q HA -0.089 4.246 4.340 -0.008 0.000 0.204 30 Q C 2.049 178.021 176.000 -0.046 0.000 0.984 30 Q CA 2.452 58.210 55.803 -0.075 0.000 0.846 30 Q CB -0.631 28.058 28.738 -0.082 0.000 0.902 30 Q HN 0.542 nan 8.270 nan 0.000 0.421 31 A N 0.220 123.012 122.820 -0.047 0.000 1.940 31 A HA -0.077 4.238 4.320 -0.008 0.000 0.219 31 A C 2.276 179.868 177.584 0.014 0.000 1.176 31 A CA 1.958 53.998 52.037 0.004 0.000 0.631 31 A CB -1.156 17.866 19.000 0.038 0.000 0.814 31 A HN 0.560 nan 8.150 nan 0.000 0.446 32 A N -1.153 121.667 122.820 0.000 0.000 1.897 32 A HA -0.150 4.165 4.320 -0.008 0.000 0.215 32 A C 2.139 179.721 177.584 -0.004 0.000 1.181 32 A CA 1.417 53.459 52.037 0.007 0.000 0.620 32 A CB -0.522 18.478 19.000 -0.001 0.000 0.821 32 A HN 0.583 nan 8.150 nan 0.000 0.443 33 Q N -0.141 119.648 119.800 -0.019 0.000 2.061 33 Q HA -0.201 4.134 4.340 -0.008 0.000 0.204 33 Q C 0.670 176.664 176.000 -0.010 0.000 0.984 33 Q CA 1.636 57.426 55.803 -0.021 0.000 0.846 33 Q CB -0.343 28.376 28.738 -0.032 0.000 0.902 33 Q HN 0.581 nan 8.270 nan 0.000 0.421 34 D N -1.003 119.394 120.400 -0.005 0.000 2.358 34 D HA 0.037 4.673 4.640 -0.008 0.000 0.241 34 D C 0.927 177.233 176.300 0.011 0.000 1.094 34 D CA 0.903 54.905 54.000 0.003 0.000 0.907 34 D CB -0.105 40.700 40.800 0.008 0.000 0.893 34 D HN 0.476 nan 8.370 nan 0.000 0.528 35 G N 0.024 108.831 108.800 0.011 0.000 2.162 35 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.260 35 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.260 35 G C 0.583 175.499 174.900 0.028 0.000 0.976 35 G CA 0.191 45.300 45.100 0.016 0.000 0.655 35 G HN 0.649 nan 8.290 nan 0.000 0.533 36 A N -0.312 122.532 122.820 0.040 0.000 2.386 36 A HA 0.578 4.893 4.320 -0.008 0.000 0.248 36 A C 0.540 178.174 177.584 0.083 0.000 1.082 36 A CA 0.352 52.426 52.037 0.062 0.000 0.789 36 A CB 0.348 19.397 19.000 0.081 0.000 1.025 36 A HN 0.691 nan 8.150 nan 0.000 0.490 37 N N 1.082 119.847 118.700 0.108 0.000 2.408 37 N HA 0.385 5.120 4.740 -0.008 0.000 0.257 37 N C -1.156 174.535 175.510 0.303 0.000 1.064 37 N CA -0.005 53.149 53.050 0.173 0.000 0.952 37 N CB 0.640 39.212 38.487 0.142 0.000 1.093 37 N HN 0.263 nan 8.380 nan 0.000 0.490 38 V N 4.223 124.273 119.914 0.226 0.000 2.448 38 V HA 0.500 4.615 4.120 -0.008 0.000 0.295 38 V C -0.461 175.678 176.094 0.076 0.000 1.025 38 V CA -0.905 61.507 62.300 0.187 0.000 0.859 38 V CB 1.316 33.214 31.823 0.125 0.000 0.988 38 V HN 0.511 nan 8.190 nan 0.000 0.431 39 L N 6.104 127.290 121.223 -0.063 0.000 2.381 39 L HA 0.714 5.049 4.340 -0.008 0.000 0.274 39 L C -0.729 176.097 176.870 -0.074 0.000 0.988 39 L CA -0.176 54.523 54.840 -0.235 0.000 0.824 39 L CB 2.140 43.723 42.059 -0.793 0.000 1.263 39 L HN 0.428 nan 8.230 nan 0.000 0.410 40 V N 5.714 125.649 119.914 0.036 0.000 2.313 40 V HA 0.277 4.392 4.120 -0.008 0.000 0.278 40 V C -0.965 175.240 176.094 0.185 0.000 1.017 40 V CA -0.568 61.820 62.300 0.147 0.000 0.823 40 V CB 0.811 32.742 31.823 0.180 0.000 1.010 40 V HN 0.659 nan 8.190 nan 0.000 0.443 41 Y N 4.145 124.478 120.300 0.055 0.000 2.341 41 Y HA 0.562 5.107 4.550 -0.008 0.000 0.340 41 Y C 0.408 176.381 175.900 0.122 0.000 0.997 41 Y CA -0.460 57.678 58.100 0.063 0.000 1.149 41 Y CB 1.353 39.816 38.460 0.006 0.000 1.171 41 Y HN 0.592 nan 8.280 nan 0.000 0.494 42 T N 6.991 121.386 114.554 -0.264 0.000 2.749 42 T HA 0.251 4.596 4.350 -0.008 0.000 0.287 42 T C 1.138 175.447 174.700 -0.651 0.000 0.970 42 T CA -0.587 61.329 62.100 -0.306 0.000 0.980 42 T CB 1.313 70.186 68.868 0.008 0.000 0.924 42 T HN 0.647 nan 8.240 nan 0.000 0.456 43 V N 2.498 122.013 119.914 -0.665 0.000 2.244 43 V HA -0.052 4.063 4.120 -0.008 0.000 0.244 43 V C 0.990 176.863 176.094 -0.368 0.000 1.042 43 V CA 1.572 63.499 62.300 -0.621 0.000 1.006 43 V CB -0.424 30.982 31.823 -0.695 0.000 0.641 43 V HN 0.821 nan 8.190 nan 0.000 0.446 44 F N 0.524 120.484 119.950 0.017 0.000 2.752 44 F HA 0.545 5.067 4.527 -0.008 0.000 0.332 44 F C 1.022 176.921 175.800 0.164 0.000 1.188 44 F CA 0.256 58.355 58.000 0.165 0.000 1.296 44 F CB -0.243 38.858 39.000 0.168 0.000 1.526 44 F HN 0.037 nan 8.300 nan 0.000 0.576 45 A N 0.183 123.108 122.820 0.175 0.000 2.535 45 A HA 0.481 4.796 4.320 -0.008 0.000 0.273 45 A C 1.285 178.935 177.584 0.110 0.000 1.267 45 A CA -0.119 51.976 52.037 0.096 0.000 0.940 45 A CB -0.570 18.414 19.000 -0.027 0.000 1.101 45 A HN 0.433 nan 8.150 nan 0.000 0.521 46 G N 0.396 109.296 108.800 0.166 0.000 2.398 46 G HA2 0.469 4.424 3.960 -0.008 0.000 0.246 46 G HA3 0.469 4.424 3.960 -0.008 0.000 0.246 46 G C 0.475 175.435 174.900 0.101 0.000 1.289 46 G CA 0.283 45.451 45.100 0.114 0.000 0.869 46 G HN 0.862 nan 8.290 nan 0.000 0.543 47 A N 1.253 124.105 122.820 0.054 0.000 2.540 47 A HA 0.554 4.869 4.320 -0.008 0.000 0.239 47 A C 0.794 178.377 177.584 -0.001 0.000 1.061 47 A CA 0.754 52.807 52.037 0.027 0.000 0.758 47 A CB 0.170 19.186 19.000 0.026 0.000 0.991 47 A HN 1.962 nan 8.150 nan 0.000 0.502 48 A N 2.295 125.077 122.820 -0.063 0.000 2.435 48 A HA 0.735 5.051 4.320 -0.008 0.000 0.304 48 A C -0.471 177.109 177.584 -0.007 0.000 1.064 48 A CA -0.497 51.468 52.037 -0.120 0.000 0.727 48 A CB 1.234 19.866 19.000 -0.614 0.000 1.284 48 A HN 1.203 nan 8.150 nan 0.000 0.415 49 Q N 0.729 120.499 119.800 -0.051 0.000 2.456 49 Q HA 0.735 5.071 4.340 -0.008 0.000 0.283 49 Q C -2.967 172.715 176.000 -0.529 0.000 1.084 49 Q CA -2.109 53.596 55.803 -0.162 0.000 0.801 49 Q CB 1.391 30.082 28.738 -0.079 0.000 1.434 49 Q HN 0.368 nan 8.270 nan 0.000 0.419 50 P HA 0.162 nan 4.420 nan 0.000 0.269 50 P C -2.411 174.731 177.300 -0.262 0.000 1.217 50 P CA -0.694 61.977 63.100 -0.715 0.000 0.783 50 P CB -0.430 31.034 31.700 -0.394 0.000 0.898 51 P HA 0.173 nan 4.420 nan 0.000 0.276 51 P C -1.061 176.238 177.300 -0.003 0.000 1.230 51 P CA 0.166 63.235 63.100 -0.052 0.000 0.776 51 P CB 0.167 31.936 31.700 0.115 0.000 0.888 52 Y N -0.165 120.207 120.300 0.120 0.000 2.376 52 Y HA 0.343 4.888 4.550 -0.008 0.000 0.325 52 Y C 1.449 177.167 175.900 -0.303 0.000 1.199 52 Y CA -0.813 57.255 58.100 -0.052 0.000 1.206 52 Y CB 0.729 39.176 38.460 -0.020 0.000 1.229 52 Y HN 0.327 nan 8.280 nan 0.000 0.480 53 S N 1.669 116.918 115.700 -0.751 0.000 2.584 53 S HA 0.146 4.611 4.470 -0.008 0.000 0.270 53 S C -2.009 172.317 174.600 -0.457 0.000 1.346 53 S CA -0.945 56.651 58.200 -1.007 0.000 1.018 53 S CB 1.086 63.190 63.200 -1.826 0.000 0.899 53 S HN 0.452 nan 8.310 nan 0.000 0.542 54 P HA -0.125 nan 4.420 nan 0.000 0.216 54 P C 1.614 178.723 177.300 -0.318 0.000 1.153 54 P CA 2.115 65.078 63.100 -0.227 0.000 0.858 54 P CB -0.279 31.343 31.700 -0.129 0.000 0.789 55 A N -0.183 122.431 122.820 -0.345 0.000 1.902 55 A HA -0.138 4.177 4.320 -0.008 0.000 0.217 55 A C 2.335 179.623 177.584 -0.493 0.000 1.181 55 A CA 2.247 54.073 52.037 -0.351 0.000 0.623 55 A CB -1.595 17.238 19.000 -0.278 0.000 0.818 55 A HN 0.210 nan 8.150 nan 0.000 0.443 56 A N -0.828 121.640 122.820 -0.587 0.000 1.898 56 A HA -0.177 4.138 4.320 -0.008 0.000 0.216 56 A C 2.115 179.089 177.584 -1.016 0.000 1.181 56 A CA 1.558 53.118 52.037 -0.795 0.000 0.620 56 A CB -0.573 18.032 19.000 -0.659 0.000 0.819 56 A HN 0.646 nan 8.150 nan 0.000 0.442 57 Q N -0.094 119.316 119.800 -0.650 0.000 2.096 57 Q HA -0.127 4.208 4.340 -0.008 0.000 0.204 57 Q C 0.984 176.728 176.000 -0.425 0.000 0.982 57 Q CA 0.841 56.370 55.803 -0.457 0.000 0.850 57 Q CB -0.153 28.461 28.738 -0.206 0.000 0.901 57 Q HN 0.584 nan 8.270 nan 0.000 0.422 61 T N 1.886 116.357 114.554 -0.138 0.000 2.746 61 T HA -0.076 4.269 4.350 -0.008 0.000 0.267 61 T C 1.906 176.538 174.700 -0.112 0.000 1.039 61 T CA 1.609 63.640 62.100 -0.114 0.000 1.142 61 T CB -0.103 68.682 68.868 -0.138 0.000 0.866 61 T HN 0.194 nan 8.240 nan 0.000 0.444 62 I N -0.443 120.002 120.570 -0.208 0.000 2.361 62 I HA -0.130 4.035 4.170 -0.008 0.000 0.251 62 I C 1.625 177.763 176.117 0.035 0.000 1.133 62 I CA 0.911 62.121 61.300 -0.150 0.000 1.413 62 I CB -0.146 37.697 38.000 -0.262 0.000 1.073 62 I HN 0.347 nan 8.210 nan 0.000 0.424 63 W N 0.918 122.181 121.300 -0.062 0.000 3.292 63 W HA 0.297 4.952 4.660 -0.007 0.000 0.263 63 W C 1.628 178.093 176.519 -0.091 0.000 1.318 63 W CA 0.586 57.892 57.345 -0.065 0.000 1.663 63 W CB -1.255 28.171 29.460 -0.058 0.000 1.114 63 W HN 0.307 nan 8.180 nan 0.000 0.706 64 G N 0.720 109.578 108.800 0.097 0.000 2.147 64 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.244 64 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.244 64 G C -0.144 174.722 174.900 -0.057 0.000 1.005 64 G CA 0.032 45.139 45.100 0.011 0.000 0.713 64 G HN 0.196 nan 8.290 nan 0.000 0.515 65 L N -0.595 120.590 121.223 -0.065 0.000 2.286 65 L HA 0.870 5.205 4.340 -0.008 0.000 0.265 65 L C 0.985 177.808 176.870 -0.079 0.000 1.012 65 L CA -0.906 53.838 54.840 -0.160 0.000 0.818 65 L CB 1.664 43.571 42.059 -0.255 0.000 1.337 65 L HN 0.255 nan 8.230 nan 0.000 0.438 66 A N 0.917 123.693 122.820 -0.074 0.000 2.386 66 A HA 0.379 4.694 4.320 -0.008 0.000 0.248 66 A C -1.838 175.768 177.584 0.035 0.000 1.082 66 A CA -1.018 51.011 52.037 -0.013 0.000 0.789 66 A CB -0.102 18.903 19.000 0.007 0.000 1.025 66 A HN 0.602 nan 8.150 nan 0.000 0.490 67 P HA -0.126 nan 4.420 nan 0.000 0.216 67 P C 0.215 177.683 177.300 0.280 0.000 1.150 67 P CA 1.476 64.641 63.100 0.109 0.000 0.843 67 P CB 0.175 31.904 31.700 0.048 0.000 0.787 68 D N -1.714 118.833 120.400 0.246 0.000 2.368 68 D HA 0.053 4.688 4.640 -0.008 0.000 0.218 68 D C 0.037 176.533 176.300 0.327 0.000 1.112 68 D CA 0.115 54.342 54.000 0.377 0.000 0.834 68 D CB -0.426 40.507 40.800 0.221 0.000 0.953 68 D HN 0.112 nan 8.370 nan 0.000 0.505 69 D N 0.757 121.253 120.400 0.159 0.000 2.378 69 D HA -0.060 4.575 4.640 -0.008 0.000 0.238 69 D C 0.377 176.740 176.300 0.104 0.000 1.180 69 D CA 0.226 54.280 54.000 0.090 0.000 0.895 69 D CB 0.711 41.465 40.800 -0.077 0.000 1.192 69 D HN -0.115 nan 8.370 nan 0.000 0.438 70 D N 0.779 121.293 120.400 0.190 0.000 2.508 70 D HA 0.160 4.795 4.640 -0.008 0.000 0.224 70 D C 0.707 177.109 176.300 0.170 0.000 1.171 70 D CA -0.306 53.802 54.000 0.179 0.000 1.006 70 D CB 0.133 41.024 40.800 0.152 0.000 1.073 70 D HN 0.308 nan 8.370 nan 0.000 0.513 71 A N 2.777 125.559 122.820 -0.064 0.000 1.933 71 A HA -0.140 4.175 4.320 -0.008 0.000 0.218 71 A C 2.294 179.934 177.584 0.094 0.000 1.175 71 A CA 1.111 53.114 52.037 -0.056 0.000 0.628 71 A CB -0.351 18.474 19.000 -0.292 0.000 0.814 71 A HN 0.444 nan 8.150 nan 0.000 0.444 72 V N -0.285 119.681 119.914 0.086 0.000 2.343 72 V HA -0.244 3.871 4.120 -0.008 0.000 0.247 72 V C 2.480 178.597 176.094 0.038 0.000 1.051 72 V CA 1.953 64.297 62.300 0.074 0.000 1.036 72 V CB -0.836 31.020 31.823 0.054 0.000 0.654 72 V HN 0.589 nan 8.190 nan 0.000 0.451 73 L N -0.663 120.591 121.223 0.051 0.000 2.012 73 L HA -0.189 4.146 4.340 -0.008 0.000 0.210 73 L C 2.294 179.150 176.870 -0.023 0.000 1.073 73 L CA 2.098 56.938 54.840 0.000 0.000 0.748 73 L CB -0.839 41.202 42.059 -0.030 0.000 0.891 73 L HN 0.340 nan 8.230 nan 0.000 0.431 74 Y N -0.039 120.236 120.300 -0.043 0.000 2.128 74 Y HA -0.258 4.287 4.550 -0.008 0.000 0.284 74 Y C 2.764 178.620 175.900 -0.073 0.000 1.154 74 Y CA 2.038 60.107 58.100 -0.052 0.000 1.149 74 Y CB -0.289 38.141 38.460 -0.050 0.000 0.976 74 Y HN 0.161 nan 8.280 nan 0.000 0.505 75 R N -0.458 120.080 120.500 0.064 0.000 2.115 75 R HA -0.091 4.244 4.340 -0.008 0.000 0.226 75 R C 2.300 178.576 176.300 -0.039 0.000 1.100 75 R CA 0.992 57.077 56.100 -0.025 0.000 0.980 75 R CB -0.238 29.985 30.300 -0.127 0.000 0.875 75 R HN 0.333 nan 8.270 nan 0.000 0.445 76 R N 0.865 121.311 120.500 -0.090 0.000 2.081 76 R HA -0.092 4.244 4.340 -0.008 0.000 0.235 76 R C 2.125 178.413 176.300 -0.020 0.000 1.131 76 R CA 1.369 57.368 56.100 -0.168 0.000 0.960 76 R CB -0.044 30.171 30.300 -0.142 0.000 0.856 76 R HN 0.153 nan 8.270 nan 0.000 0.436 77 K N 0.536 120.911 120.400 -0.041 0.000 2.057 77 K HA -0.160 4.155 4.320 -0.008 0.000 0.207 77 K C 1.963 178.509 176.600 -0.091 0.000 1.049 77 K CA 1.406 57.654 56.287 -0.066 0.000 0.931 77 K CB -0.017 32.424 32.500 -0.098 0.000 0.714 77 K HN 0.271 nan 8.250 nan 0.000 0.440 78 E N 0.864 121.014 120.200 -0.084 0.000 2.085 78 E HA -0.230 4.116 4.350 -0.008 0.000 0.194 78 E C 1.751 178.148 176.600 -0.339 0.000 0.994 78 E CA 1.515 57.803 56.400 -0.186 0.000 0.801 78 E CB -0.075 29.565 29.700 -0.101 0.000 0.743 78 E HN 0.269 nan 8.360 nan 0.000 0.453 79 D N 0.484 120.818 120.400 -0.110 0.000 2.117 79 D HA -0.130 4.506 4.640 -0.008 0.000 0.197 79 D C 1.812 178.079 176.300 -0.055 0.000 0.987 79 D CA 0.921 54.938 54.000 0.028 0.000 0.829 79 D CB 0.008 40.965 40.800 0.260 0.000 0.961 79 D HN 0.097 nan 8.370 nan 0.000 0.460 80 I N 0.292 120.791 120.570 -0.118 0.000 2.252 80 I HA -0.209 3.956 4.170 -0.008 0.000 0.245 80 I C 2.466 178.497 176.117 -0.143 0.000 1.102 80 I CA 0.950 62.095 61.300 -0.257 0.000 1.385 80 I CB -0.314 37.462 38.000 -0.372 0.000 1.064 80 I HN 0.050 nan 8.210 nan 0.000 0.414 81 A N 0.868 123.600 122.820 -0.148 0.000 1.877 81 A HA -0.192 4.123 4.320 -0.008 0.000 0.216 81 A C 2.562 180.075 177.584 -0.118 0.000 1.186 81 A CA 1.990 53.953 52.037 -0.122 0.000 0.620 81 A CB -0.928 17.983 19.000 -0.147 0.000 0.822 81 A HN 0.422 nan 8.150 nan 0.000 0.443 82 A N -0.281 122.394 122.820 -0.242 0.000 1.883 82 A HA -0.070 4.245 4.320 -0.008 0.000 0.217 82 A C 2.200 179.782 177.584 -0.004 0.000 1.186 82 A CA 1.626 53.540 52.037 -0.205 0.000 0.624 82 A CB -0.672 18.021 19.000 -0.511 0.000 0.822 82 A HN 0.478 nan 8.150 nan 0.000 0.444 83 L N -0.721 120.513 121.223 0.017 0.000 2.093 83 L HA -0.155 4.181 4.340 -0.008 0.000 0.208 83 L C 2.083 178.994 176.870 0.068 0.000 1.085 83 L CA 1.225 56.112 54.840 0.077 0.000 0.755 83 L CB -0.719 41.412 42.059 0.121 0.000 0.904 83 L HN 0.270 nan 8.230 nan 0.000 0.435 84 D N -0.747 119.683 120.400 0.050 0.000 2.149 84 D HA -0.240 4.396 4.640 -0.008 0.000 0.198 84 D C 2.024 178.352 176.300 0.045 0.000 0.990 84 D CA 1.390 55.418 54.000 0.046 0.000 0.839 84 D CB -0.147 40.672 40.800 0.031 0.000 0.948 84 D HN 0.361 nan 8.370 nan 0.000 0.460 85 H N -0.044 119.007 119.070 -0.031 0.000 2.387 85 H HA 0.066 4.617 4.556 -0.009 0.000 0.299 85 H C 1.854 177.167 175.328 -0.025 0.000 1.090 85 H CA 0.959 56.987 56.048 -0.033 0.000 1.332 85 H CB -0.134 29.601 29.762 -0.046 0.000 1.386 85 H HN 0.073 nan 8.280 nan 0.000 0.516 86 L N 0.011 121.254 121.223 0.033 0.000 2.610 86 L HA 0.057 4.392 4.340 -0.008 0.000 0.232 86 L C 0.374 177.222 176.870 -0.037 0.000 1.149 86 L CA 0.458 55.290 54.840 -0.014 0.000 0.872 86 L CB -0.058 42.016 42.059 0.025 0.000 0.992 86 L HN 0.311 nan 8.230 nan 0.000 0.447 87 R N -0.519 119.961 120.500 -0.033 0.000 3.531 87 R HA -0.130 4.206 4.340 -0.008 0.000 0.280 87 R C -0.439 175.867 176.300 0.010 0.000 1.130 87 R CA 0.631 56.718 56.100 -0.022 0.000 0.757 87 R CB -2.481 27.790 30.300 -0.048 0.000 1.218 87 R HN 0.336 nan 8.270 nan 0.000 0.454 88 V N -3.863 116.071 119.914 0.034 0.000 2.960 88 V HA 0.955 5.070 4.120 -0.008 0.000 0.315 88 V C 0.405 176.541 176.094 0.070 0.000 1.087 88 V CA -0.586 61.744 62.300 0.051 0.000 0.982 88 V CB 2.196 34.053 31.823 0.057 0.000 1.039 88 V HN 0.242 nan 8.190 nan 0.000 0.437 89 A N 1.927 124.775 122.820 0.046 0.000 2.322 89 A HA 0.805 5.120 4.320 -0.008 0.000 0.269 89 A C -0.151 177.447 177.584 0.023 0.000 1.094 89 A CA 0.097 52.135 52.037 0.001 0.000 0.807 89 A CB -0.039 18.921 19.000 -0.067 0.000 1.047 89 A HN 1.727 nan 8.150 nan 0.000 0.487 90 H N -0.865 118.171 119.070 -0.057 0.000 2.797 90 H HA 0.847 5.398 4.556 -0.008 0.000 0.372 90 H C -0.613 174.635 175.328 -0.133 0.000 1.168 90 H CA -0.993 55.005 56.048 -0.083 0.000 1.163 90 H CB 1.217 30.890 29.762 -0.149 0.000 1.778 90 H HN 0.683 nan 8.280 nan 0.000 0.551 91 R N 1.544 122.041 120.500 -0.006 0.000 2.510 91 R HA 0.270 4.605 4.340 -0.008 0.000 0.287 91 R C -1.728 174.729 176.300 0.261 0.000 1.084 91 R CA -0.638 55.487 56.100 0.041 0.000 0.934 91 R CB 1.069 31.430 30.300 0.101 0.000 1.201 91 R HN 0.939 nan 8.270 nan 0.000 0.431 92 H N 2.219 121.432 119.070 0.237 0.000 2.597 92 H HA 0.305 4.857 4.556 -0.008 0.000 0.303 92 H C 0.670 176.098 175.328 0.168 0.000 1.057 92 H CA -0.610 55.539 56.048 0.168 0.000 1.261 92 H CB 1.830 31.681 29.762 0.148 0.000 1.397 92 H HN 0.809 nan 8.280 nan 0.000 0.461 93 G N 1.255 110.201 108.800 0.244 0.000 2.653 93 G HA2 0.022 3.977 3.960 -0.008 0.000 0.265 93 G HA3 0.022 3.977 3.960 -0.008 0.000 0.265 93 G C 0.915 175.867 174.900 0.088 0.000 1.237 93 G CA -0.717 44.535 45.100 0.253 0.000 0.946 93 G HN 0.827 nan 8.290 nan 0.000 0.522 94 R N -1.514 118.928 120.500 -0.098 0.000 2.334 94 R HA 0.236 4.571 4.340 -0.008 0.000 0.216 94 R C -0.452 175.653 176.300 -0.324 0.000 0.905 94 R CA -0.298 55.647 56.100 -0.258 0.000 1.064 94 R CB 0.018 30.071 30.300 -0.412 0.000 1.046 94 R HN 0.231 nan 8.270 nan 0.000 0.508 95 F N 1.788 121.740 119.950 0.003 0.000 2.384 95 F HA 0.327 4.849 4.527 -0.008 0.000 0.338 95 F C 0.558 176.527 175.800 0.281 0.000 1.103 95 F CA -0.953 57.073 58.000 0.043 0.000 1.157 95 F CB 0.883 39.688 39.000 -0.325 0.000 1.167 95 F HN -0.175 nan 8.300 nan 0.000 0.529 96 L N 2.951 124.513 121.223 0.565 0.000 2.331 96 L HA 0.137 4.472 4.340 -0.008 0.000 0.278 96 L C 0.547 177.835 176.870 0.696 0.000 1.106 96 L CA -0.470 54.715 54.840 0.576 0.000 0.824 96 L CB 0.386 42.728 42.059 0.472 0.000 1.142 96 L HN 0.602 nan 8.230 nan 0.000 0.443 97 D N 1.789 122.577 120.400 0.647 0.000 2.515 97 D HA -0.108 4.527 4.640 -0.008 0.000 0.232 97 D C 1.229 177.623 176.300 0.155 0.000 1.157 97 D CA 0.442 54.663 54.000 0.368 0.000 0.871 97 D CB 1.134 42.106 40.800 0.287 0.000 1.200 97 D HN 0.705 nan 8.370 nan 0.000 0.466 98 S N 3.210 118.917 115.700 0.011 0.000 2.407 98 S HA -0.272 4.193 4.470 -0.008 0.000 0.235 98 S C 2.089 176.649 174.600 -0.066 0.000 1.036 98 S CA 1.602 59.790 58.200 -0.021 0.000 1.013 98 S CB -0.764 62.415 63.200 -0.035 0.000 0.820 98 S HN 0.699 nan 8.310 nan 0.000 0.476 99 I N -3.033 117.397 120.570 -0.233 0.000 3.176 99 I HA 0.081 4.247 4.170 -0.008 0.000 0.275 99 I C 1.303 177.194 176.117 -0.377 0.000 1.298 99 I CA 0.834 61.886 61.300 -0.412 0.000 1.445 99 I CB -0.519 37.101 38.000 -0.634 0.000 1.075 99 I HN 0.111 nan 8.210 nan 0.000 0.482 100 Y N 1.194 121.574 120.300 0.134 0.000 2.445 100 Y HA 0.403 4.948 4.550 -0.008 0.000 0.247 100 Y C 1.115 177.246 175.900 0.385 0.000 1.129 100 Y CA -0.911 57.340 58.100 0.251 0.000 1.251 100 Y CB -0.053 38.584 38.460 0.295 0.000 1.176 100 Y HN -0.006 nan 8.280 nan 0.000 0.522 101 R N 1.296 122.039 120.500 0.405 0.000 2.531 101 R HA 0.371 4.706 4.340 -0.008 0.000 0.273 101 R C -0.248 176.247 176.300 0.325 0.000 1.070 101 R CA -0.390 55.907 56.100 0.328 0.000 1.112 101 R CB 1.003 31.429 30.300 0.211 0.000 1.049 101 R HN 0.040 nan 8.270 nan 0.000 0.508 102 K N 1.606 122.110 120.400 0.174 0.000 2.221 102 K HA 0.419 4.735 4.320 -0.008 0.000 0.243 102 K C -0.198 176.397 176.600 -0.009 0.000 0.968 102 K CA -0.735 55.570 56.287 0.031 0.000 0.846 102 K CB 1.498 33.926 32.500 -0.121 0.000 1.141 102 K HN 0.258 nan 8.250 nan 0.000 0.434 103 L N 2.200 123.397 121.223 -0.043 0.000 2.439 103 L HA 0.167 4.503 4.340 -0.008 0.000 0.261 103 L C -1.490 175.364 176.870 -0.026 0.000 1.153 103 L CA -1.773 53.042 54.840 -0.041 0.000 0.808 103 L CB 0.354 42.402 42.059 -0.018 0.000 1.126 103 L HN 0.421 nan 8.230 nan 0.000 0.460 104 P HA -0.196 nan 4.420 nan 0.000 0.217 104 P C 0.623 177.917 177.300 -0.010 0.000 1.148 104 P CA 1.194 64.298 63.100 0.006 0.000 0.828 104 P CB -0.010 31.708 31.700 0.029 0.000 0.783 105 D N -2.045 118.347 120.400 -0.013 0.000 2.349 105 D HA 0.056 4.692 4.640 -0.008 0.000 0.224 105 D C 1.454 177.719 176.300 -0.058 0.000 1.029 105 D CA 0.759 54.744 54.000 -0.024 0.000 0.879 105 D CB -0.900 39.894 40.800 -0.011 0.000 0.906 105 D HN 0.251 nan 8.370 nan 0.000 0.528 106 G N 0.049 108.796 108.800 -0.088 0.000 2.217 106 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.246 106 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.246 106 G C 0.447 175.200 174.900 -0.245 0.000 0.990 106 G CA -0.012 44.992 45.100 -0.159 0.000 0.627 106 G HN 0.473 nan 8.290 nan 0.000 0.522 107 R N -0.623 119.781 120.500 -0.161 0.000 2.738 107 R HA 0.314 4.649 4.340 -0.008 0.000 0.268 107 R C 0.300 176.499 176.300 -0.169 0.000 1.062 107 R CA -0.214 55.794 56.100 -0.154 0.000 1.158 107 R CB 0.319 30.602 30.300 -0.027 0.000 1.046 107 R HN 0.336 nan 8.270 nan 0.000 0.493 108 W N 1.947 123.252 121.300 0.009 0.000 2.158 108 W HA -0.044 4.611 4.660 -0.008 0.000 0.339 108 W C 1.480 177.987 176.519 -0.019 0.000 1.294 108 W CA -0.504 56.844 57.345 0.006 0.000 1.231 108 W CB 0.148 29.612 29.460 0.007 0.000 1.143 108 W HN 0.513 nan 8.180 nan 0.000 0.571 109 L N 2.351 123.720 121.223 0.244 0.000 2.027 109 L HA -0.031 4.304 4.340 -0.008 0.000 0.206 109 L C 1.300 178.209 176.870 0.065 0.000 1.074 109 L CA 2.047 56.931 54.840 0.072 0.000 0.745 109 L CB -1.009 41.052 42.059 0.004 0.000 0.898 109 L HN 0.379 nan 8.230 nan 0.000 0.433 110 T N -1.437 113.159 114.554 0.069 0.000 2.855 110 T HA 0.805 5.151 4.350 -0.008 0.000 0.281 110 T C -0.375 174.320 174.700 -0.009 0.000 1.007 110 T CA -0.208 61.883 62.100 -0.015 0.000 1.009 110 T CB 1.732 70.542 68.868 -0.096 0.000 0.983 110 T HN 0.440 nan 8.240 nan 0.000 0.455 111 A N 1.947 124.754 122.820 -0.022 0.000 2.435 111 A HA 0.659 4.974 4.320 -0.008 0.000 0.304 111 A C -0.932 176.638 177.584 -0.023 0.000 1.064 111 A CA -0.926 51.107 52.037 -0.007 0.000 0.727 111 A CB 1.046 20.062 19.000 0.027 0.000 1.284 111 A HN 1.091 nan 8.150 nan 0.000 0.415 112 H N 0.779 119.785 119.070 -0.106 0.000 2.580 112 H HA 0.564 5.115 4.556 -0.008 0.000 0.322 112 H C -0.906 174.378 175.328 -0.073 0.000 1.082 112 H CA 0.118 56.102 56.048 -0.107 0.000 1.383 112 H CB 1.005 30.690 29.762 -0.129 0.000 1.450 112 H HN 0.332 nan 8.280 nan 0.000 0.505 113 V N 5.261 124.801 119.914 -0.623 0.000 2.370 113 V HA 0.101 4.216 4.120 -0.008 0.000 0.283 113 V C 0.135 175.890 176.094 -0.566 0.000 1.023 113 V CA -1.008 61.038 62.300 -0.423 0.000 0.857 113 V CB 1.044 32.715 31.823 -0.253 0.000 0.985 113 V HN 0.829 nan 8.190 nan 0.000 0.443 114 E N 3.545 123.579 120.200 -0.276 0.000 2.558 114 E HA 0.327 4.672 4.350 -0.008 0.000 0.255 114 E C 1.244 177.767 176.600 -0.128 0.000 0.968 114 E CA 1.650 57.971 56.400 -0.132 0.000 0.939 114 E CB 0.258 29.938 29.700 -0.033 0.000 0.921 114 E HN 0.957 nan 8.360 nan 0.000 0.477 115 G N 4.964 113.719 108.800 -0.074 0.000 2.383 115 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.229 115 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.229 115 G C 0.142 174.992 174.900 -0.085 0.000 1.089 115 G CA 0.139 45.203 45.100 -0.060 0.000 0.640 115 G HN 0.529 nan 8.290 nan 0.000 0.510 116 R N 1.416 121.818 120.500 -0.162 0.000 2.438 116 R HA 0.301 4.636 4.340 -0.008 0.000 0.287 116 R C 1.772 177.995 176.300 -0.130 0.000 1.077 116 R CA 0.207 56.215 56.100 -0.153 0.000 1.034 116 R CB 1.002 31.191 30.300 -0.184 0.000 0.993 116 R HN 0.671 nan 8.270 nan 0.000 0.459 117 Q N 1.620 121.377 119.800 -0.072 0.000 2.089 117 Q HA -0.031 4.304 4.340 -0.008 0.000 0.195 117 Q C 0.296 176.266 176.000 -0.050 0.000 0.963 117 Q CA 0.871 56.653 55.803 -0.036 0.000 0.834 117 Q CB -0.364 28.346 28.738 -0.046 0.000 0.906 117 Q HN 0.157 nan 8.270 nan 0.000 0.452 118 K N 1.560 121.913 120.400 -0.078 0.000 2.350 118 K HA 0.223 4.539 4.320 -0.008 0.000 0.279 118 K C -0.505 176.036 176.600 -0.098 0.000 1.027 118 K CA -0.062 56.173 56.287 -0.086 0.000 0.969 118 K CB 0.290 32.736 32.500 -0.090 0.000 0.954 118 K HN 0.074 nan 8.250 nan 0.000 0.474 119 L N 3.405 124.570 121.223 -0.097 0.000 2.380 119 L HA 0.316 4.651 4.340 -0.008 0.000 0.273 119 L C 0.366 177.169 176.870 -0.111 0.000 1.138 119 L CA -0.604 54.175 54.840 -0.102 0.000 0.832 119 L CB 1.122 43.112 42.059 -0.114 0.000 1.124 119 L HN 0.720 nan 8.230 nan 0.000 0.454 120 A N 3.609 126.369 122.820 -0.099 0.000 2.304 120 A HA 0.645 4.960 4.320 -0.008 0.000 0.301 120 A C -0.422 177.124 177.584 -0.062 0.000 1.132 120 A CA -0.491 51.497 52.037 -0.082 0.000 0.819 120 A CB 1.097 20.053 19.000 -0.073 0.000 1.094 120 A HN 0.425 nan 8.150 nan 0.000 0.492 121 V N 2.963 122.847 119.914 -0.050 0.000 2.394 121 V HA 0.152 4.267 4.120 -0.008 0.000 0.282 121 V C 0.309 176.425 176.094 0.036 0.000 1.031 121 V CA -0.629 61.664 62.300 -0.011 0.000 0.881 121 V CB 1.013 32.831 31.823 -0.009 0.000 0.982 121 V HN 0.979 nan 8.190 nan 0.000 0.451 122 N N 3.185 121.926 118.700 0.068 0.000 2.518 122 N HA 0.111 4.846 4.740 -0.008 0.000 0.266 122 N C -0.427 175.190 175.510 0.179 0.000 1.196 122 N CA -0.411 52.694 53.050 0.092 0.000 0.947 122 N CB 0.497 39.035 38.487 0.085 0.000 1.098 122 N HN 0.631 nan 8.380 nan 0.000 0.450 123 D N 1.666 122.126 120.400 0.099 0.000 2.399 123 D HA 0.046 4.681 4.640 -0.008 0.000 0.241 123 D C 0.016 176.393 176.300 0.129 0.000 1.133 123 D CA 0.815 54.846 54.000 0.051 0.000 0.890 123 D CB 0.522 41.315 40.800 -0.012 0.000 1.201 123 D HN 0.619 nan 8.370 nan 0.000 0.432 124 H N -2.724 116.338 119.070 -0.013 0.000 2.981 124 H HA 0.262 4.813 4.556 -0.008 0.000 0.327 124 H C -0.735 174.584 175.328 -0.015 0.000 1.342 124 H CA -0.924 55.118 56.048 -0.009 0.000 1.123 124 H CB 0.439 30.199 29.762 -0.003 0.000 1.851 124 H HN 0.281 nan 8.280 nan 0.000 0.531 125 S N 0.365 116.105 115.700 0.066 0.000 2.572 125 S HA 0.094 4.559 4.470 -0.008 0.000 0.279 125 S C -1.730 172.850 174.600 -0.033 0.000 1.341 125 S CA -0.537 57.668 58.200 0.008 0.000 1.043 125 S CB 1.190 64.421 63.200 0.052 0.000 0.887 125 S HN 0.490 nan 8.310 nan 0.000 0.516 126 P HA -0.150 nan 4.420 nan 0.000 0.216 126 P C 0.851 178.095 177.300 -0.094 0.000 1.157 126 P CA 1.520 64.556 63.100 -0.107 0.000 0.880 126 P CB -0.097 31.634 31.700 0.053 0.000 0.791 127 D N -0.797 119.655 120.400 0.086 0.000 2.133 127 D HA -0.148 4.487 4.640 -0.008 0.000 0.195 127 D C 2.095 178.462 176.300 0.113 0.000 0.997 127 D CA 1.950 56.042 54.000 0.152 0.000 0.840 127 D CB -0.877 39.994 40.800 0.119 0.000 0.947 127 D HN 0.264 nan 8.370 nan 0.000 0.452 128 S N 0.403 116.162 115.700 0.099 0.000 2.382 128 S HA -0.154 4.311 4.470 -0.008 0.000 0.228 128 S C 1.574 176.239 174.600 0.107 0.000 1.027 128 S CA 1.030 59.300 58.200 0.117 0.000 0.991 128 S CB -0.184 63.098 63.200 0.137 0.000 0.823 128 S HN 0.049 nan 8.310 nan 0.000 0.469 129 D N 1.651 122.088 120.400 0.062 0.000 2.097 129 D HA -0.069 4.566 4.640 -0.008 0.000 0.195 129 D C 1.898 178.211 176.300 0.022 0.000 0.989 129 D CA 1.538 55.544 54.000 0.011 0.000 0.827 129 D CB -0.674 40.053 40.800 -0.122 0.000 0.966 129 D HN 0.661 nan 8.370 nan 0.000 0.456 130 H N 0.343 119.482 119.070 0.114 0.000 2.387 130 H HA -0.078 4.473 4.556 -0.008 0.000 0.299 130 H C 1.599 176.989 175.328 0.103 0.000 1.090 130 H CA 1.146 57.257 56.048 0.105 0.000 1.332 130 H CB 0.187 29.995 29.762 0.077 0.000 1.386 130 H HN 0.048 nan 8.280 nan 0.000 0.516 131 D N 0.533 121.056 120.400 0.205 0.000 2.097 131 D HA -0.138 4.498 4.640 -0.008 0.000 0.195 131 D C 2.200 178.593 176.300 0.154 0.000 0.989 131 D CA 0.634 54.730 54.000 0.159 0.000 0.827 131 D CB -0.449 40.433 40.800 0.136 0.000 0.966 131 D HN 0.180 nan 8.370 nan 0.000 0.456 132 L N 0.685 121.997 121.223 0.149 0.000 2.012 132 L HA -0.155 4.180 4.340 -0.008 0.000 0.210 132 L C 2.216 179.130 176.870 0.074 0.000 1.073 132 L CA 1.426 56.349 54.840 0.139 0.000 0.748 132 L CB -0.556 41.597 42.059 0.158 0.000 0.891 132 L HN -0.106 nan 8.230 nan 0.000 0.431 133 V N 0.240 120.223 119.914 0.115 0.000 2.407 133 V HA -0.215 3.901 4.120 -0.008 0.000 0.248 133 V C 2.631 178.805 176.094 0.132 0.000 1.055 133 V CA 1.733 64.101 62.300 0.114 0.000 1.049 133 V CB -1.633 30.320 31.823 0.217 0.000 0.662 133 V HN 0.660 nan 8.190 nan 0.000 0.455 134 G N -0.472 108.423 108.800 0.158 0.000 2.440 134 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.218 134 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.218 134 G C 1.483 176.456 174.900 0.122 0.000 1.154 134 G CA 0.709 45.892 45.100 0.138 0.000 0.767 134 G HN 0.497 nan 8.290 nan 0.000 0.552 135 E N 0.335 120.615 120.200 0.133 0.000 2.077 135 E HA -0.091 4.254 4.350 -0.008 0.000 0.193 135 E C 2.880 179.588 176.600 0.180 0.000 0.989 135 E CA 0.968 57.493 56.400 0.209 0.000 0.800 135 E CB -0.480 29.430 29.700 0.350 0.000 0.746 135 E HN 0.330 nan 8.360 nan 0.000 0.452 136 V N 1.754 121.577 119.914 -0.151 0.000 2.343 136 V HA -0.247 3.868 4.120 -0.008 0.000 0.247 136 V C 2.503 178.578 176.094 -0.032 0.000 1.051 136 V CA 1.753 63.830 62.300 -0.372 0.000 1.036 136 V CB -0.896 30.553 31.823 -0.623 0.000 0.654 136 V HN 0.242 nan 8.190 nan 0.000 0.451 137 A N 0.007 122.846 122.820 0.031 0.000 1.940 137 A HA -0.273 4.043 4.320 -0.008 0.000 0.219 137 A C 1.972 179.614 177.584 0.096 0.000 1.176 137 A CA 2.127 54.219 52.037 0.092 0.000 0.631 137 A CB -0.649 18.456 19.000 0.176 0.000 0.814 137 A HN 0.541 nan 8.150 nan 0.000 0.446 138 D N 0.214 120.680 120.400 0.110 0.000 2.092 138 D HA -0.131 4.504 4.640 -0.008 0.000 0.193 138 D C 1.424 177.781 176.300 0.096 0.000 0.994 138 D CA 1.636 55.698 54.000 0.102 0.000 0.828 138 D CB -0.510 40.360 40.800 0.117 0.000 0.963 138 D HN 0.404 nan 8.370 nan 0.000 0.450 139 D N -0.063 120.426 120.400 0.148 0.000 2.117 139 D HA -0.068 4.567 4.640 -0.008 0.000 0.197 139 D C 2.201 178.501 176.300 0.000 0.000 0.987 139 D CA 0.401 54.474 54.000 0.122 0.000 0.829 139 D CB -0.223 40.767 40.800 0.317 0.000 0.961 139 D HN 0.259 nan 8.370 nan 0.000 0.460 140 I N 0.310 120.897 120.570 0.029 0.000 2.252 140 I HA -0.211 3.954 4.170 -0.008 0.000 0.245 140 I C 2.434 178.544 176.117 -0.012 0.000 1.102 140 I CA 0.872 62.158 61.300 -0.022 0.000 1.385 140 I CB -0.133 37.890 38.000 0.039 0.000 1.064 140 I HN -0.071 nan 8.210 nan 0.000 0.414 141 R N 0.361 120.876 120.500 0.024 0.000 2.091 141 R HA -0.136 4.199 4.340 -0.008 0.000 0.238 141 R C 2.537 178.845 176.300 0.013 0.000 1.136 141 R CA 1.776 57.894 56.100 0.030 0.000 0.959 141 R CB -0.331 29.995 30.300 0.043 0.000 0.856 141 R HN 0.298 nan 8.270 nan 0.000 0.437 142 S N 0.888 116.589 115.700 0.001 0.000 2.368 142 S HA -0.106 4.359 4.470 -0.008 0.000 0.225 142 S C 1.961 176.545 174.600 -0.027 0.000 1.030 142 S CA 1.128 59.322 58.200 -0.009 0.000 0.999 142 S CB -0.149 63.044 63.200 -0.010 0.000 0.844 142 S HN 0.223 nan 8.310 nan 0.000 0.459 143 I N 1.113 121.636 120.570 -0.078 0.000 2.315 143 I HA -0.138 4.027 4.170 -0.008 0.000 0.248 143 I C 1.986 178.116 176.117 0.022 0.000 1.117 143 I CA 0.977 62.219 61.300 -0.096 0.000 1.404 143 I CB -0.348 37.471 38.000 -0.303 0.000 1.071 143 I HN 0.228 nan 8.210 nan 0.000 0.419 144 I N 0.675 121.263 120.570 0.030 0.000 2.208 144 I HA -0.322 3.843 4.170 -0.008 0.000 0.245 144 I C 2.053 178.209 176.117 0.064 0.000 1.097 144 I CA 1.411 62.758 61.300 0.078 0.000 1.363 144 I CB -0.445 37.591 38.000 0.060 0.000 1.051 144 I HN 0.243 nan 8.210 nan 0.000 0.413 145 D N 0.325 120.748 120.400 0.038 0.000 2.117 145 D HA -0.222 4.413 4.640 -0.008 0.000 0.197 145 D C 2.035 178.354 176.300 0.031 0.000 0.987 145 D CA 1.244 55.260 54.000 0.026 0.000 0.829 145 D CB -0.153 40.657 40.800 0.016 0.000 0.961 145 D HN 0.440 nan 8.370 nan 0.000 0.460 146 E N -0.989 119.239 120.200 0.047 0.000 2.076 146 E HA -0.125 4.220 4.350 -0.008 0.000 0.190 146 E C 1.691 178.360 176.600 0.115 0.000 0.979 146 E CA 0.447 56.883 56.400 0.060 0.000 0.807 146 E CB 0.000 29.728 29.700 0.046 0.000 0.761 146 E HN 0.184 nan 8.360 nan 0.000 0.454 147 F N 1.167 121.101 119.950 -0.026 0.000 2.530 147 F HA 0.123 4.645 4.527 -0.009 0.000 0.292 147 F C 0.059 175.858 175.800 -0.002 0.000 1.109 147 F CA 0.903 58.894 58.000 -0.015 0.000 1.450 147 F CB 0.526 39.516 39.000 -0.016 0.000 1.114 147 F HN -0.074 nan 8.300 nan 0.000 0.560 148 D N 1.193 121.559 120.400 -0.056 0.000 2.828 148 D HA -0.144 4.491 4.640 -0.008 0.000 0.241 148 D C -2.548 173.626 176.300 -0.209 0.000 1.142 148 D CA 0.277 54.204 54.000 -0.122 0.000 0.755 148 D CB -0.638 40.079 40.800 -0.139 0.000 1.014 148 D HN 0.176 nan 8.370 nan 0.000 0.420 149 P HA 0.105 nan 4.420 nan 0.000 0.274 149 P C 0.967 178.272 177.300 0.008 0.000 1.231 149 P CA -0.099 63.007 63.100 0.010 0.000 0.790 149 P CB 0.917 32.777 31.700 0.266 0.000 0.951 150 T N -0.909 113.654 114.554 0.016 0.000 3.057 150 T HA 0.220 4.565 4.350 -0.008 0.000 0.254 150 T C 0.519 175.259 174.700 0.068 0.000 1.094 150 T CA 0.257 62.376 62.100 0.031 0.000 1.088 150 T CB -0.120 68.759 68.868 0.019 0.000 0.934 150 T HN 0.270 nan 8.240 nan 0.000 0.497 151 L N 1.167 122.453 121.223 0.105 0.000 2.482 151 L HA 0.696 5.031 4.340 -0.008 0.000 0.263 151 L C -1.656 175.297 176.870 0.139 0.000 0.957 151 L CA -1.079 53.829 54.840 0.114 0.000 0.836 151 L CB 2.432 44.567 42.059 0.126 0.000 1.324 151 L HN -0.047 nan 8.230 nan 0.000 0.406 152 V N 4.938 124.912 119.914 0.099 0.000 2.555 152 V HA 0.737 4.852 4.120 -0.008 0.000 0.302 152 V C -0.654 175.451 176.094 0.019 0.000 1.038 152 V CA -0.652 61.697 62.300 0.083 0.000 0.887 152 V CB 1.996 33.851 31.823 0.053 0.000 0.991 152 V HN 0.537 nan 8.190 nan 0.000 0.434 153 V N 3.477 123.396 119.914 0.008 0.000 2.604 153 V HA 0.775 4.890 4.120 -0.008 0.000 0.305 153 V C -0.023 175.884 176.094 -0.312 0.000 1.043 153 V CA -0.203 62.011 62.300 -0.143 0.000 0.888 153 V CB 1.880 33.579 31.823 -0.206 0.000 0.995 153 V HN 0.971 nan 8.190 nan 0.000 0.429 154 T N 2.253 116.396 114.554 -0.685 0.000 2.654 154 T HA 0.468 4.813 4.350 -0.008 0.000 0.289 154 T C -0.484 173.184 174.700 -1.719 0.000 1.062 154 T CA -0.176 61.255 62.100 -1.115 0.000 1.041 154 T CB 1.522 70.056 68.868 -0.556 0.000 1.417 154 T HN 1.068 nan 8.240 nan 0.000 0.510 155 C N 1.476 119.957 119.300 -1.364 0.000 2.466 155 C HA 0.876 5.332 4.460 -0.008 0.000 0.379 155 C C 2.034 176.729 174.990 -0.492 0.000 1.251 155 C CA -0.098 58.257 59.018 -1.106 0.000 2.263 155 C CB -0.362 27.137 27.740 -0.401 0.000 2.511 155 C HN 0.924 nan 8.230 nan 0.000 0.573 156 A N 2.466 125.153 122.820 -0.222 0.000 2.119 156 A HA 0.417 4.733 4.320 -0.008 0.000 0.217 156 A C 1.914 179.465 177.584 -0.054 0.000 1.153 156 A CA 1.482 53.463 52.037 -0.092 0.000 0.692 156 A CB -1.022 18.000 19.000 0.037 0.000 0.799 156 A HN 2.794 nan 8.150 nan 0.000 0.458 157 A N -1.567 121.280 122.820 0.044 0.000 2.872 157 A HA -0.175 4.140 4.320 -0.008 0.000 0.273 157 A C 0.287 177.907 177.584 0.059 0.000 1.442 157 A CA 0.782 52.880 52.037 0.101 0.000 0.801 157 A CB -2.702 16.318 19.000 0.034 0.000 1.031 157 A HN 0.566 nan 8.150 nan 0.000 0.582 158 I N -0.767 119.866 120.570 0.105 0.000 2.752 158 I HA 0.306 4.471 4.170 -0.008 0.000 0.289 158 I C 1.711 177.873 176.117 0.075 0.000 1.197 158 I CA 1.890 63.251 61.300 0.102 0.000 1.432 158 I CB 0.448 38.555 38.000 0.177 0.000 1.359 158 I HN 1.316 nan 8.210 nan 0.000 0.571 159 G N 3.609 112.431 108.800 0.036 0.000 2.213 159 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.236 159 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.236 159 G C 0.384 175.223 174.900 -0.101 0.000 0.991 159 G CA 0.125 45.207 45.100 -0.030 0.000 0.629 159 G HN 0.758 nan 8.290 nan 0.000 0.517 160 E N -1.143 119.010 120.200 -0.078 0.000 2.791 160 E HA -0.278 4.067 4.350 -0.008 0.000 0.271 160 E C 0.287 176.831 176.600 -0.093 0.000 1.044 160 E CA 0.830 57.189 56.400 -0.068 0.000 0.814 160 E CB -1.718 27.947 29.700 -0.059 0.000 1.400 160 E HN 0.997 nan 8.360 nan 0.000 0.423 161 H N 0.094 119.011 119.070 -0.254 0.000 3.004 161 H HA 0.033 4.585 4.556 -0.008 0.000 0.316 161 H C -1.463 173.796 175.328 -0.115 0.000 1.014 161 H CA -1.109 54.788 56.048 -0.251 0.000 1.454 161 H CB 0.957 30.441 29.762 -0.465 0.000 1.472 161 H HN -0.152 nan 8.280 nan 0.000 0.571 162 P HA -0.187 nan 4.420 nan 0.000 0.216 162 P C 0.791 178.132 177.300 0.067 0.000 1.150 162 P CA 1.278 64.363 63.100 -0.025 0.000 0.843 162 P CB 0.334 31.969 31.700 -0.108 0.000 0.787 163 D N -2.158 118.378 120.400 0.227 0.000 2.178 163 D HA -0.137 4.498 4.640 -0.008 0.000 0.202 163 D C 1.953 178.259 176.300 0.009 0.000 0.974 163 D CA 1.034 54.925 54.000 -0.182 0.000 0.841 163 D CB -0.713 39.776 40.800 -0.517 0.000 0.953 163 D HN 0.402 nan 8.370 nan 0.000 0.478 164 H N 0.647 119.673 119.070 -0.074 0.000 2.357 164 H HA -0.005 4.546 4.556 -0.008 0.000 0.301 164 H C 1.837 177.122 175.328 -0.071 0.000 1.082 164 H CA 0.807 56.802 56.048 -0.089 0.000 1.342 164 H CB 0.403 30.128 29.762 -0.062 0.000 1.389 164 H HN 0.273 nan 8.280 nan 0.000 0.511 165 E N 0.784 121.036 120.200 0.086 0.000 2.077 165 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 165 E C 2.485 179.068 176.600 -0.029 0.000 0.989 165 E CA 0.670 57.069 56.400 -0.002 0.000 0.800 165 E CB -0.011 29.688 29.700 -0.003 0.000 0.746 165 E HN 0.378 nan 8.360 nan 0.000 0.452 166 A N 1.024 123.859 122.820 0.026 0.000 1.902 166 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 166 A C 2.390 179.967 177.584 -0.012 0.000 1.181 166 A CA 1.919 53.984 52.037 0.047 0.000 0.623 166 A CB -0.876 18.222 19.000 0.165 0.000 0.818 166 A HN 0.170 nan 8.150 nan 0.000 0.443 167 T N -0.775 113.787 114.554 0.013 0.000 2.708 167 T HA -0.150 4.195 4.350 -0.008 0.000 0.266 167 T C 2.101 176.685 174.700 -0.193 0.000 1.037 167 T CA 1.468 63.512 62.100 -0.092 0.000 1.146 167 T CB -0.249 68.556 68.868 -0.105 0.000 0.865 167 T HN 0.570 nan 8.240 nan 0.000 0.435 168 R N 0.934 121.303 120.500 -0.218 0.000 2.070 168 R HA -0.146 4.189 4.340 -0.008 0.000 0.233 168 R C 1.850 177.912 176.300 -0.396 0.000 1.137 168 R CA 2.005 57.925 56.100 -0.300 0.000 0.945 168 R CB -0.361 29.780 30.300 -0.265 0.000 0.845 168 R HN 0.271 nan 8.270 nan 0.000 0.430 169 D N 0.455 120.613 120.400 -0.403 0.000 2.097 169 D HA -0.123 4.512 4.640 -0.008 0.000 0.195 169 D C 1.811 177.588 176.300 -0.871 0.000 0.989 169 D CA 1.654 55.231 54.000 -0.705 0.000 0.827 169 D CB -0.423 40.093 40.800 -0.472 0.000 0.966 169 D HN 0.399 nan 8.370 nan 0.000 0.456 170 A N 1.052 123.632 122.820 -0.400 0.000 1.908 170 A HA -0.106 4.209 4.320 -0.008 0.000 0.218 170 A C 2.314 179.794 177.584 -0.173 0.000 1.181 170 A CA 2.501 54.432 52.037 -0.176 0.000 0.627 170 A CB -0.848 18.094 19.000 -0.097 0.000 0.818 170 A HN 0.246 nan 8.150 nan 0.000 0.445 171 A N -0.369 122.316 122.820 -0.224 0.000 1.933 171 A HA -0.033 4.283 4.320 -0.008 0.000 0.218 171 A C 2.180 179.633 177.584 -0.218 0.000 1.175 171 A CA 1.479 53.412 52.037 -0.174 0.000 0.628 171 A CB -0.571 18.314 19.000 -0.192 0.000 0.814 171 A HN 0.485 nan 8.150 nan 0.000 0.444 172 L N -1.679 119.278 121.223 -0.443 0.000 2.017 172 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 172 L C 2.527 179.264 176.870 -0.221 0.000 1.073 172 L CA 1.276 55.748 54.840 -0.613 0.000 0.745 172 L CB -0.681 40.627 42.059 -1.251 0.000 0.894 172 L HN 0.353 nan 8.230 nan 0.000 0.432 173 F N 0.307 120.205 119.950 -0.086 0.000 2.102 173 F HA -0.164 4.358 4.527 -0.007 0.000 0.298 173 F C 2.668 178.545 175.800 0.128 0.000 1.105 173 F CA 0.885 58.959 58.000 0.124 0.000 1.239 173 F CB -1.460 37.593 39.000 0.088 0.000 0.991 173 F HN 0.010 nan 8.300 nan 0.000 0.474 174 A N 0.211 123.168 122.820 0.229 0.000 1.877 174 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 174 A C 2.308 179.973 177.584 0.135 0.000 1.186 174 A CA 2.583 54.708 52.037 0.147 0.000 0.620 174 A CB -1.476 17.577 19.000 0.087 0.000 0.822 174 A HN 0.441 nan 8.150 nan 0.000 0.443 175 T N -2.951 111.674 114.554 0.119 0.000 2.867 175 T HA -0.214 4.131 4.350 -0.008 0.000 0.268 175 T C 1.830 176.660 174.700 0.217 0.000 1.057 175 T CA 1.653 63.828 62.100 0.126 0.000 1.136 175 T CB -0.729 68.185 68.868 0.078 0.000 0.874 175 T HN 0.695 nan 8.240 nan 0.000 0.466 176 H N 1.263 120.446 119.070 0.189 0.000 2.299 176 H HA -0.042 4.509 4.556 -0.008 0.000 0.302 176 H C 2.278 177.698 175.328 0.153 0.000 1.078 176 H CA 1.623 57.816 56.048 0.241 0.000 1.323 176 H CB -0.002 30.024 29.762 0.440 0.000 1.381 176 H HN 0.515 nan 8.280 nan 0.000 0.498 177 E N 0.225 120.456 120.200 0.052 0.000 2.077 177 E HA -0.134 4.212 4.350 -0.008 0.000 0.193 177 E C 2.008 178.596 176.600 -0.019 0.000 0.989 177 E CA 0.778 57.140 56.400 -0.063 0.000 0.800 177 E CB 0.196 29.900 29.700 0.007 0.000 0.746 177 E HN 0.315 nan 8.360 nan 0.000 0.452 178 K N 0.485 120.908 120.400 0.039 0.000 2.459 178 K HA -0.002 4.313 4.320 -0.008 0.000 0.193 178 K C 0.376 177.003 176.600 0.045 0.000 1.030 178 K CA 0.055 56.365 56.287 0.038 0.000 1.026 178 K CB -0.018 32.512 32.500 0.049 0.000 0.809 178 K HN 0.026 nan 8.250 nan 0.000 0.504 179 N N 0.843 119.582 118.700 0.065 0.000 2.727 179 N HA -0.154 4.581 4.740 -0.008 0.000 0.251 179 N C -1.428 174.129 175.510 0.078 0.000 1.040 179 N CA 0.326 53.423 53.050 0.080 0.000 0.712 179 N CB -1.315 37.201 38.487 0.048 0.000 0.912 179 N HN -0.123 nan 8.380 nan 0.000 0.545 180 V N 1.399 121.368 119.914 0.091 0.000 2.459 180 V HA 0.528 4.643 4.120 -0.008 0.000 0.295 180 V C -1.826 174.320 176.094 0.086 0.000 1.029 180 V CA -1.431 60.916 62.300 0.078 0.000 0.874 180 V CB 1.936 33.803 31.823 0.074 0.000 0.985 180 V HN 0.093 nan 8.190 nan 0.000 0.438 181 P HA 0.228 nan 4.420 nan 0.000 0.268 181 P C -0.867 176.470 177.300 0.062 0.000 1.205 181 P CA 0.182 63.326 63.100 0.073 0.000 0.771 181 P CB 0.935 32.675 31.700 0.067 0.000 0.858 182 V N 4.041 123.985 119.914 0.050 0.000 2.925 182 V HA 0.576 4.691 4.120 -0.008 0.000 0.311 182 V C -0.812 175.282 176.094 -0.000 0.000 1.104 182 V CA -0.751 61.554 62.300 0.009 0.000 0.954 182 V CB 2.154 33.962 31.823 -0.025 0.000 1.022 182 V HN 0.467 nan 8.190 nan 0.000 0.427 183 R N 4.904 125.382 120.500 -0.037 0.000 2.837 183 R HA 0.730 5.066 4.340 -0.008 0.000 0.271 183 R C -1.591 174.640 176.300 -0.115 0.000 0.993 183 R CA -0.858 55.226 56.100 -0.027 0.000 0.931 183 R CB 2.303 32.595 30.300 -0.012 0.000 1.206 183 R HN 0.588 nan 8.270 nan 0.000 0.474 184 L N 1.587 122.790 121.223 -0.033 0.000 2.334 184 L HA 0.578 4.913 4.340 -0.008 0.000 0.276 184 L C -0.704 176.202 176.870 0.060 0.000 1.014 184 L CA -0.966 53.802 54.840 -0.120 0.000 0.815 184 L CB 0.969 43.005 42.059 -0.039 0.000 1.268 184 L HN 0.609 nan 8.230 nan 0.000 0.428 185 W N 0.926 122.235 121.300 0.015 0.000 2.332 185 W HA 0.495 5.151 4.660 -0.006 0.000 0.351 185 W C -0.017 176.644 176.519 0.236 0.000 1.195 185 W CA -1.290 56.066 57.345 0.018 0.000 1.334 185 W CB 0.242 29.646 29.460 -0.094 0.000 1.206 185 W HN 0.485 nan 8.180 nan 0.000 0.637 186 E N 1.691 122.232 120.200 0.568 0.000 2.217 186 E HA 0.022 4.368 4.350 -0.008 0.000 0.279 186 E C -0.756 176.180 176.600 0.560 0.000 1.068 186 E CA -0.408 56.338 56.400 0.577 0.000 0.882 186 E CB 0.227 30.141 29.700 0.357 0.000 1.039 186 E HN 0.378 nan 8.360 nan 0.000 0.418 187 D N 4.386 125.129 120.400 0.571 0.000 2.434 187 D HA 0.092 4.728 4.640 -0.008 0.000 0.252 187 D C -0.454 176.070 176.300 0.374 0.000 1.185 187 D CA 0.530 54.877 54.000 0.579 0.000 0.886 187 D CB 0.449 41.607 40.800 0.597 0.000 1.148 187 D HN 0.298 nan 8.370 nan 0.000 0.483 188 L N 4.639 126.005 121.223 0.238 0.000 2.342 188 L HA 0.393 4.729 4.340 -0.008 0.000 0.271 188 L C -1.556 175.216 176.870 -0.164 0.000 1.008 188 L CA -1.869 52.974 54.840 0.006 0.000 0.818 188 L CB 2.315 44.366 42.059 -0.014 0.000 1.296 188 L HN 0.297 nan 8.230 nan 0.000 0.427 189 P HA -0.017 nan 4.420 nan 0.000 0.253 189 P C 0.776 177.915 177.300 -0.269 0.000 1.260 189 P CA 0.375 63.269 63.100 -0.344 0.000 0.800 189 P CB 0.085 31.619 31.700 -0.278 0.000 1.162 190 Y N 1.312 121.689 120.300 0.128 0.000 2.256 190 Y HA -0.122 4.424 4.550 -0.007 0.000 0.288 190 Y C 2.732 178.700 175.900 0.112 0.000 1.155 190 Y CA 1.270 59.487 58.100 0.196 0.000 1.203 190 Y CB -1.833 36.708 38.460 0.136 0.000 0.980 190 Y HN 0.018 nan 8.280 nan 0.000 0.530 191 A N -0.341 122.536 122.820 0.096 0.000 2.121 191 A HA -0.051 4.264 4.320 -0.008 0.000 0.218 191 A C 2.230 179.721 177.584 -0.155 0.000 1.154 191 A CA 1.324 53.371 52.037 0.016 0.000 0.679 191 A CB -0.943 18.067 19.000 0.015 0.000 0.795 191 A HN 0.303 nan 8.150 nan 0.000 0.458 192 V N -1.733 117.944 119.914 -0.395 0.000 2.809 192 V HA -0.122 3.993 4.120 -0.008 0.000 0.256 192 V C 1.424 177.157 176.094 -0.602 0.000 1.080 192 V CA 1.461 63.404 62.300 -0.595 0.000 1.102 192 V CB -0.840 30.450 31.823 -0.889 0.000 0.705 192 V HN 0.630 nan 8.190 nan 0.000 0.475 193 F N -1.124 118.840 119.950 0.023 0.000 2.706 193 F HA 0.411 4.934 4.527 -0.007 0.000 0.313 193 F C 0.847 176.681 175.800 0.056 0.000 1.096 193 F CA -0.366 57.657 58.000 0.040 0.000 1.219 193 F CB 0.361 39.383 39.000 0.037 0.000 1.051 193 F HN -0.074 nan 8.300 nan 0.000 0.568 194 K N -0.151 120.365 120.400 0.195 0.000 2.395 194 K HA 0.345 4.661 4.320 -0.008 0.000 0.247 194 K C 1.059 177.727 176.600 0.114 0.000 0.973 194 K CA 0.146 56.523 56.287 0.151 0.000 0.828 194 K CB 1.684 34.278 32.500 0.155 0.000 1.272 194 K HN -0.029 nan 8.250 nan 0.000 0.439 195 S N -0.186 115.567 115.700 0.088 0.000 2.382 195 S HA -0.105 4.360 4.470 -0.008 0.000 0.228 195 S C 1.356 176.008 174.600 0.086 0.000 1.027 195 S CA 1.695 59.939 58.200 0.074 0.000 0.991 195 S CB -0.253 62.976 63.200 0.048 0.000 0.823 195 S HN 0.982 nan 8.310 nan 0.000 0.469 196 G N 0.809 109.659 108.800 0.083 0.000 2.278 196 G HA2 -0.008 3.947 3.960 -0.008 0.000 0.210 196 G HA3 -0.008 3.947 3.960 -0.008 0.000 0.210 196 G C 0.252 175.140 174.900 -0.019 0.000 1.000 196 G CA -0.051 45.101 45.100 0.087 0.000 0.635 196 G HN 1.362 nan 8.290 nan 0.000 0.495 197 A N 0.401 123.204 122.820 -0.028 0.000 2.440 197 A HA 0.727 5.042 4.320 -0.008 0.000 0.251 197 A C 0.598 178.128 177.584 -0.090 0.000 1.089 197 A CA 0.626 52.615 52.037 -0.080 0.000 0.779 197 A CB 0.611 19.584 19.000 -0.046 0.000 1.022 197 A HN 1.949 nan 8.150 nan 0.000 0.492 198 V N 0.073 119.904 119.914 -0.139 0.000 2.962 198 V HA 0.794 4.909 4.120 -0.008 0.000 0.313 198 V C -0.606 175.427 176.094 -0.102 0.000 1.099 198 V CA -0.884 61.346 62.300 -0.116 0.000 0.971 198 V CB 1.767 33.504 31.823 -0.144 0.000 1.028 198 V HN 0.930 nan 8.190 nan 0.000 0.430 199 E N 2.484 122.641 120.200 -0.071 0.000 2.109 199 E HA 0.609 4.955 4.350 -0.008 0.000 0.278 199 E C -1.020 175.551 176.600 -0.048 0.000 0.954 199 E CA -0.426 55.945 56.400 -0.048 0.000 0.779 199 E CB 1.170 30.855 29.700 -0.026 0.000 1.093 199 E HN 0.795 nan 8.360 nan 0.000 0.401 200 L N 5.256 126.455 121.223 -0.040 0.000 2.416 200 L HA 0.525 4.860 4.340 -0.008 0.000 0.262 200 L C -1.780 175.120 176.870 0.050 0.000 1.093 200 L CA -2.358 52.464 54.840 -0.031 0.000 0.801 200 L CB 0.625 42.672 42.059 -0.020 0.000 1.191 200 L HN 0.559 nan 8.230 nan 0.000 0.459 201 P HA 0.016 nan 4.420 nan 0.000 0.269 201 P C -0.869 176.612 177.300 0.301 0.000 1.215 201 P CA -0.429 62.811 63.100 0.232 0.000 0.780 201 P CB 0.371 32.285 31.700 0.357 0.000 0.898 202 Q N 1.296 121.222 119.800 0.209 0.000 2.304 202 Q HA 0.251 4.586 4.340 -0.008 0.000 0.301 202 Q C 1.313 177.346 176.000 0.054 0.000 1.063 202 Q CA 2.087 57.955 55.803 0.109 0.000 0.947 202 Q CB -0.612 28.164 28.738 0.064 0.000 1.201 202 Q HN 0.784 nan 8.270 nan 0.000 0.389 203 G N 2.255 111.014 108.800 -0.068 0.000 2.213 203 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.236 203 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.236 203 G C -0.309 174.294 174.900 -0.495 0.000 0.991 203 G CA -0.058 44.862 45.100 -0.300 0.000 0.629 203 G HN 0.484 nan 8.290 nan 0.000 0.517 204 F N 1.111 121.027 119.950 -0.056 0.000 2.492 204 F HA 0.850 5.373 4.527 -0.008 0.000 0.327 204 F C 0.724 176.485 175.800 -0.066 0.000 1.079 204 F CA -0.538 57.416 58.000 -0.076 0.000 0.967 204 F CB 1.786 40.734 39.000 -0.085 0.000 1.169 204 F HN 0.418 nan 8.300 nan 0.000 0.472 205 R N 1.517 122.095 120.500 0.129 0.000 2.739 205 R HA 0.714 5.049 4.340 -0.008 0.000 0.271 205 R C -2.217 174.101 176.300 0.030 0.000 1.010 205 R CA -1.026 55.101 56.100 0.045 0.000 0.897 205 R CB 1.304 31.612 30.300 0.013 0.000 1.236 205 R HN 0.631 nan 8.270 nan 0.000 0.466 206 L N 1.798 123.005 121.223 -0.027 0.000 2.349 206 L HA 0.444 4.780 4.340 -0.008 0.000 0.275 206 L C 1.028 177.931 176.870 0.054 0.000 1.115 206 L CA -0.286 54.543 54.840 -0.019 0.000 0.820 206 L CB 1.215 43.150 42.059 -0.207 0.000 1.135 206 L HN 0.936 nan 8.230 nan 0.000 0.445 207 G N 1.592 110.468 108.800 0.126 0.000 2.508 207 G HA2 0.247 4.202 3.960 -0.008 0.000 0.278 207 G HA3 0.247 4.202 3.960 -0.008 0.000 0.278 207 G C -0.280 174.752 174.900 0.220 0.000 1.389 207 G CA -0.534 44.649 45.100 0.138 0.000 1.050 207 G HN 0.579 nan 8.290 nan 0.000 0.522 208 S N -0.220 115.583 115.700 0.172 0.000 2.549 208 S HA 0.428 4.894 4.470 -0.008 0.000 0.283 208 S C 0.798 175.510 174.600 0.188 0.000 1.320 208 S CA -0.096 58.212 58.200 0.180 0.000 1.058 208 S CB 1.010 64.271 63.200 0.101 0.000 0.882 208 S HN 0.937 nan 8.310 nan 0.000 0.498 209 A N 2.243 125.167 122.820 0.173 0.000 2.483 209 A HA 0.275 4.590 4.320 -0.008 0.000 0.238 209 A C 0.119 177.618 177.584 -0.141 0.000 1.070 209 A CA -0.287 51.647 52.037 -0.172 0.000 0.770 209 A CB 0.012 18.880 19.000 -0.220 0.000 1.008 209 A HN 0.834 nan 8.150 nan 0.000 0.497 210 D N 0.887 121.156 120.400 -0.219 0.000 2.308 210 D HA 0.470 5.105 4.640 -0.008 0.000 0.242 210 D C -1.040 175.156 176.300 -0.174 0.000 1.059 210 D CA -0.318 53.604 54.000 -0.130 0.000 0.830 210 D CB 1.397 42.158 40.800 -0.065 0.000 1.161 210 D HN 0.218 nan 8.370 nan 0.000 0.494 211 V N 4.284 124.123 119.914 -0.125 0.000 2.328 211 V HA 0.296 4.411 4.120 -0.008 0.000 0.278 211 V C 0.458 176.501 176.094 -0.085 0.000 1.021 211 V CA -0.724 61.499 62.300 -0.127 0.000 0.838 211 V CB 0.728 32.475 31.823 -0.126 0.000 0.999 211 V HN 0.757 nan 8.190 nan 0.000 0.447 212 S N 3.946 119.602 115.700 -0.074 0.000 2.593 212 S HA 0.439 4.904 4.470 -0.008 0.000 0.269 212 S C 0.124 174.686 174.600 -0.063 0.000 1.334 212 S CA -0.417 57.757 58.200 -0.043 0.000 1.015 212 S CB 1.363 64.557 63.200 -0.010 0.000 0.912 212 S HN 0.589 nan 8.310 nan 0.000 0.541 213 S N 0.863 116.541 115.700 -0.037 0.000 2.659 213 S HA 0.593 5.058 4.470 -0.008 0.000 0.312 213 S C -0.557 174.033 174.600 -0.015 0.000 1.114 213 S CA -0.636 57.545 58.200 -0.031 0.000 1.063 213 S CB 0.378 63.567 63.200 -0.019 0.000 0.996 213 S HN 1.114 nan 8.310 nan 0.000 0.478 214 V N 2.486 122.399 119.914 -0.002 0.000 2.815 214 V HA 0.681 4.796 4.120 -0.008 0.000 0.314 214 V C -0.283 175.813 176.094 0.004 0.000 1.064 214 V CA -1.146 61.157 62.300 0.005 0.000 0.952 214 V CB 1.384 33.218 31.823 0.019 0.000 1.020 214 V HN 0.689 nan 8.190 nan 0.000 0.439 215 K N 2.813 123.201 120.400 -0.019 0.000 2.219 215 K HA 0.298 4.613 4.320 -0.008 0.000 0.258 215 K C -1.705 174.862 176.600 -0.056 0.000 1.008 215 K CA -1.051 55.217 56.287 -0.032 0.000 0.928 215 K CB 0.765 33.243 32.500 -0.037 0.000 0.983 215 K HN 0.525 nan 8.250 nan 0.000 0.484 216 P HA -0.176 nan 4.420 nan 0.000 0.217 216 P C -0.369 176.847 177.300 -0.140 0.000 1.148 216 P CA 1.376 64.413 63.100 -0.104 0.000 0.828 216 P CB 0.208 31.861 31.700 -0.077 0.000 0.783 220 S N 0.852 116.277 115.700 -0.458 0.000 2.368 220 S HA -0.196 4.270 4.470 -0.008 0.000 0.225 220 S C 1.631 176.122 174.600 -0.182 0.000 1.030 220 S CA 1.967 59.976 58.200 -0.318 0.000 0.999 220 S CB -0.098 62.989 63.200 -0.188 0.000 0.844 220 S HN 0.469 nan 8.310 nan 0.000 0.459 221 Q N 0.627 120.350 119.800 -0.129 0.000 2.046 221 Q HA -0.144 4.192 4.340 -0.008 0.000 0.200 221 Q C 2.264 178.292 176.000 0.047 0.000 0.975 221 Q CA 1.583 57.387 55.803 0.001 0.000 0.836 221 Q CB -0.250 28.456 28.738 -0.054 0.000 0.896 221 Q HN 0.561 nan 8.270 nan 0.000 0.428 222 K N -0.361 120.012 120.400 -0.045 0.000 2.001 222 K HA -0.191 4.124 4.320 -0.008 0.000 0.214 222 K C 1.884 178.597 176.600 0.189 0.000 1.050 222 K CA 1.731 58.048 56.287 0.050 0.000 0.934 222 K CB -0.232 32.269 32.500 0.001 0.000 0.718 222 K HN 0.168 nan 8.250 nan 0.000 0.443 223 F N 1.803 121.620 119.950 -0.222 0.000 2.171 223 F HA -0.138 4.386 4.527 -0.005 0.000 0.300 223 F C 2.457 178.079 175.800 -0.297 0.000 1.090 223 F CA 1.129 58.877 58.000 -0.421 0.000 1.293 223 F CB -1.010 37.419 39.000 -0.952 0.000 1.013 223 F HN 0.227 nan 8.300 nan 0.000 0.486 224 Q N -0.292 119.486 119.800 -0.038 0.000 2.124 224 Q HA -0.143 4.192 4.340 -0.008 0.000 0.202 224 Q C 2.492 178.389 176.000 -0.171 0.000 0.977 224 Q CA 1.619 57.343 55.803 -0.131 0.000 0.850 224 Q CB -0.400 28.247 28.738 -0.151 0.000 0.901 224 Q HN 0.371 nan 8.270 nan 0.000 0.429 225 A N 0.221 123.024 122.820 -0.028 0.000 1.873 225 A HA -0.142 4.174 4.320 -0.008 0.000 0.215 225 A C 2.326 179.947 177.584 0.062 0.000 1.186 225 A CA 1.306 53.343 52.037 -0.001 0.000 0.616 225 A CB -0.790 18.286 19.000 0.127 0.000 0.823 225 A HN 0.218 nan 8.150 nan 0.000 0.442 226 V N 0.521 120.563 119.914 0.213 0.000 2.324 226 V HA -0.323 3.792 4.120 -0.008 0.000 0.250 226 V C 2.285 178.535 176.094 0.260 0.000 1.060 226 V CA 2.383 64.884 62.300 0.335 0.000 1.042 226 V CB -0.964 31.086 31.823 0.379 0.000 0.650 226 V HN 0.655 nan 8.190 nan 0.000 0.450 227 E N -0.491 119.816 120.200 0.177 0.000 2.333 227 E HA -0.218 4.127 4.350 -0.008 0.000 0.198 227 E C 2.315 178.907 176.600 -0.013 0.000 1.007 227 E CA 0.559 57.020 56.400 0.101 0.000 0.845 227 E CB -0.124 29.618 29.700 0.070 0.000 0.766 227 E HN 0.413 nan 8.360 nan 0.000 0.507 228 R N -0.138 120.290 120.500 -0.120 0.000 2.189 228 R HA -0.062 4.274 4.340 -0.008 0.000 0.218 228 R C 0.265 176.409 176.300 -0.260 0.000 1.074 228 R CA 0.675 56.632 56.100 -0.239 0.000 0.991 228 R CB -0.171 29.911 30.300 -0.365 0.000 0.883 228 R HN 0.179 nan 8.270 nan 0.000 0.457 229 Y N 0.711 120.989 120.300 -0.037 0.000 2.724 229 Y HA 0.083 4.628 4.550 -0.008 0.000 0.354 229 Y C 1.339 177.196 175.900 -0.072 0.000 1.270 229 Y CA -0.271 57.790 58.100 -0.066 0.000 1.902 229 Y CB -0.287 38.127 38.460 -0.077 0.000 1.981 229 Y HN -0.006 nan 8.280 nan 0.000 0.428 230 S N -0.093 115.628 115.700 0.034 0.000 2.383 230 S HA -0.266 4.199 4.470 -0.008 0.000 0.229 230 S C 2.251 176.859 174.600 0.014 0.000 1.030 230 S CA 1.733 59.945 58.200 0.020 0.000 1.002 230 S CB -0.344 62.864 63.200 0.013 0.000 0.829 230 S HN 0.782 nan 8.310 nan 0.000 0.467 231 S N 0.802 116.495 115.700 -0.012 0.000 2.419 231 S HA -0.048 4.418 4.470 -0.008 0.000 0.233 231 S C 0.959 175.527 174.600 -0.053 0.000 1.016 231 S CA 0.516 58.685 58.200 -0.051 0.000 0.974 231 S CB -0.209 62.869 63.200 -0.202 0.000 0.786 231 S HN 0.325 nan 8.310 nan 0.000 0.492 235 L N 0.856 122.089 121.223 0.017 0.000 2.042 235 L HA -0.035 4.300 4.340 -0.008 0.000 0.210 235 L C 2.068 178.918 176.870 -0.032 0.000 1.076 235 L CA 2.395 57.245 54.840 0.017 0.000 0.749 235 L CB -0.546 41.574 42.059 0.101 0.000 0.893 235 L HN 0.395 nan 8.230 nan 0.000 0.432 236 L N -1.023 120.161 121.223 -0.064 0.000 2.109 236 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 236 L C 2.248 179.033 176.870 -0.143 0.000 1.086 236 L CA 0.792 55.557 54.840 -0.124 0.000 0.760 236 L CB -0.578 41.374 42.059 -0.178 0.000 0.910 236 L HN 0.341 nan 8.230 nan 0.000 0.437 237 N N -0.061 118.553 118.700 -0.143 0.000 2.270 237 N HA -0.033 4.702 4.740 -0.008 0.000 0.181 237 N C 1.130 176.592 175.510 -0.080 0.000 1.016 237 N CA 1.058 54.022 53.050 -0.143 0.000 0.870 237 N CB 0.120 38.523 38.487 -0.140 0.000 0.979 237 N HN 0.387 nan 8.380 nan 0.000 0.431 238 G N 0.193 108.955 108.800 -0.063 0.000 2.642 238 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.231 238 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.231 238 G C 0.556 175.433 174.900 -0.038 0.000 1.338 238 G CA 0.345 45.417 45.100 -0.047 0.000 0.883 238 G HN 0.360 nan 8.290 nan 0.000 0.570 239 S N -0.405 115.277 115.700 -0.030 0.000 2.593 239 S HA 0.199 4.664 4.470 -0.008 0.000 0.217 239 S C 1.277 175.867 174.600 -0.015 0.000 0.966 239 S CA 1.366 59.551 58.200 -0.023 0.000 0.914 239 S CB 0.346 63.532 63.200 -0.023 0.000 0.776 239 S HN 0.622 nan 8.310 nan 0.000 0.523 240 E N 1.704 121.897 120.200 -0.012 0.000 2.431 240 E HA 0.127 4.472 4.350 -0.008 0.000 0.200 240 E C 0.263 176.853 176.600 -0.016 0.000 0.995 240 E CA -0.099 56.297 56.400 -0.006 0.000 0.915 240 E CB -0.536 29.168 29.700 0.007 0.000 0.930 240 E HN 0.576 nan 8.360 nan 0.000 0.496 241 N N 2.054 120.735 118.700 -0.032 0.000 2.756 241 N HA -0.155 4.581 4.740 -0.008 0.000 0.248 241 N C -0.548 174.927 175.510 -0.058 0.000 1.062 241 N CA 0.819 53.840 53.050 -0.047 0.000 0.696 241 N CB -0.956 37.514 38.487 -0.028 0.000 0.946 241 N HN 0.294 nan 8.380 nan 0.000 0.548 242 N N -0.333 118.322 118.700 -0.075 0.000 2.377 242 N HA 0.025 4.760 4.740 -0.008 0.000 0.259 242 N C 1.193 176.626 175.510 -0.129 0.000 1.332 242 N CA -0.402 52.608 53.050 -0.066 0.000 0.877 242 N CB -0.322 38.153 38.487 -0.020 0.000 1.299 242 N HN 0.227 nan 8.380 nan 0.000 0.501 243 L N 0.348 121.412 121.223 -0.266 0.000 1.990 243 L HA -0.011 4.324 4.340 -0.008 0.000 0.213 243 L C 1.358 177.985 176.870 -0.405 0.000 1.072 243 L CA 1.943 56.542 54.840 -0.402 0.000 0.755 243 L CB -0.636 41.032 42.059 -0.651 0.000 0.889 243 L HN 0.050 nan 8.230 nan 0.000 0.432 244 F N 0.039 119.823 119.950 -0.277 0.000 2.186 244 F HA -0.146 4.378 4.527 -0.004 0.000 0.299 244 F C 2.321 178.041 175.800 -0.133 0.000 1.090 244 F CA 1.167 58.908 58.000 -0.432 0.000 1.307 244 F CB -1.125 37.573 39.000 -0.504 0.000 1.019 244 F HN 0.191 nan 8.300 nan 0.000 0.489 245 D N -0.062 120.392 120.400 0.090 0.000 2.117 245 D HA -0.130 4.505 4.640 -0.008 0.000 0.197 245 D C 2.392 178.738 176.300 0.077 0.000 0.987 245 D CA 1.110 55.166 54.000 0.094 0.000 0.829 245 D CB -0.317 40.518 40.800 0.058 0.000 0.961 245 D HN 0.207 nan 8.370 nan 0.000 0.460 246 R N -0.046 120.463 120.500 0.015 0.000 2.092 246 R HA 0.022 4.357 4.340 -0.008 0.000 0.231 246 R C 2.497 178.827 176.300 0.051 0.000 1.119 246 R CA 0.501 56.597 56.100 -0.006 0.000 0.970 246 R CB -0.216 30.032 30.300 -0.085 0.000 0.864 246 R HN 0.228 nan 8.270 nan 0.000 0.440 247 L N 0.463 121.731 121.223 0.075 0.000 2.056 247 L HA -0.190 4.145 4.340 -0.008 0.000 0.207 247 L C 1.771 178.907 176.870 0.445 0.000 1.078 247 L CA 1.104 56.087 54.840 0.238 0.000 0.749 247 L CB -0.463 41.731 42.059 0.225 0.000 0.901 247 L HN 0.140 nan 8.230 nan 0.000 0.433 248 D N -0.138 120.510 120.400 0.414 0.000 2.117 248 D HA -0.206 4.429 4.640 -0.008 0.000 0.197 248 D C 2.089 178.537 176.300 0.247 0.000 0.987 248 D CA 1.145 55.390 54.000 0.408 0.000 0.829 248 D CB 0.052 41.038 40.800 0.310 0.000 0.961 248 D HN 0.211 nan 8.370 nan 0.000 0.460 249 E N -0.044 120.260 120.200 0.173 0.000 2.106 249 E HA -0.189 4.156 4.350 -0.008 0.000 0.192 249 E C 1.927 178.579 176.600 0.087 0.000 0.984 249 E CA 1.234 57.695 56.400 0.101 0.000 0.806 249 E CB -0.283 29.459 29.700 0.069 0.000 0.750 249 E HN 0.398 nan 8.360 nan 0.000 0.458 250 H N -0.408 118.681 119.070 0.032 0.000 2.321 250 H HA 0.052 4.603 4.556 -0.008 0.000 0.300 250 H C 1.778 177.096 175.328 -0.016 0.000 1.087 250 H CA 2.232 58.279 56.048 -0.002 0.000 1.319 250 H CB -0.356 29.401 29.762 -0.008 0.000 1.379 250 H HN 0.217 nan 8.280 nan 0.000 0.501 251 A N 0.936 123.766 122.820 0.018 0.000 1.902 251 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 251 A C 2.446 179.954 177.584 -0.126 0.000 1.181 251 A CA 1.650 53.603 52.037 -0.141 0.000 0.623 251 A CB -0.686 18.183 19.000 -0.218 0.000 0.818 251 A HN 0.489 nan 8.150 nan 0.000 0.443 252 R N -0.494 119.982 120.500 -0.040 0.000 2.081 252 R HA -0.171 4.164 4.340 -0.008 0.000 0.235 252 R C 2.342 178.581 176.300 -0.102 0.000 1.131 252 R CA 1.729 57.799 56.100 -0.050 0.000 0.960 252 R CB -0.339 29.959 30.300 -0.003 0.000 0.856 252 R HN 0.713 nan 8.270 nan 0.000 0.436 253 Q N -0.101 119.627 119.800 -0.120 0.000 2.112 253 Q HA -0.165 4.170 4.340 -0.008 0.000 0.206 253 Q C 1.355 177.257 176.000 -0.164 0.000 0.987 253 Q CA 1.658 57.376 55.803 -0.141 0.000 0.858 253 Q CB -0.069 28.567 28.738 -0.170 0.000 0.905 253 Q HN 0.368 nan 8.270 nan 0.000 0.420 254 N N -1.033 117.541 118.700 -0.210 0.000 2.412 254 N HA 0.103 4.838 4.740 -0.008 0.000 0.184 254 N C -0.574 174.850 175.510 -0.144 0.000 1.101 254 N CA 0.521 53.461 53.050 -0.183 0.000 0.881 254 N CB 1.149 39.496 38.487 -0.233 0.000 0.969 254 N HN 0.081 nan 8.380 nan 0.000 0.459 255 A N 0.321 123.054 122.820 -0.145 0.000 3.124 255 A HA 0.417 4.732 4.320 -0.008 0.000 0.295 255 A C -2.084 175.406 177.584 -0.156 0.000 1.199 255 A CA -0.771 51.191 52.037 -0.125 0.000 0.845 255 A CB 0.814 19.757 19.000 -0.095 0.000 1.381 255 A HN -0.154 nan 8.150 nan 0.000 0.537 256 P HA -0.150 nan 4.420 nan 0.000 0.216 256 P C 0.505 177.615 177.300 -0.316 0.000 1.150 256 P CA 1.333 64.236 63.100 -0.330 0.000 0.837 256 P CB -0.027 31.380 31.700 -0.490 0.000 0.786 257 H N -1.076 117.985 119.070 -0.015 0.000 2.655 257 H HA 0.546 5.097 4.556 -0.009 0.000 0.309 257 H C 0.979 176.299 175.328 -0.013 0.000 1.180 257 H CA 0.013 56.054 56.048 -0.011 0.000 1.087 257 H CB -0.361 29.395 29.762 -0.010 0.000 1.494 257 H HN 0.092 nan 8.280 nan 0.000 0.515 258 G N -0.880 107.937 108.800 0.028 0.000 3.022 258 G HA2 0.522 4.477 3.960 -0.008 0.000 0.284 258 G HA3 0.522 4.477 3.960 -0.008 0.000 0.284 258 G C -0.023 174.882 174.900 0.009 0.000 1.375 258 G CA -0.305 44.804 45.100 0.015 0.000 0.902 258 G HN 0.344 nan 8.290 nan 0.000 0.538 259 G N -1.717 107.089 108.800 0.009 0.000 2.940 259 G HA2 0.462 4.418 3.960 -0.008 0.000 0.164 259 G HA3 0.462 4.418 3.960 -0.008 0.000 0.164 259 G C -0.895 174.033 174.900 0.046 0.000 1.326 259 G CA -0.668 44.451 45.100 0.031 0.000 1.020 259 G HN 0.560 nan 8.290 nan 0.000 0.586 260 Y N 0.141 120.409 120.300 -0.054 0.000 2.357 260 Y HA 0.466 5.011 4.550 -0.008 0.000 0.340 260 Y C 0.609 176.486 175.900 -0.039 0.000 1.260 260 Y CA 0.776 58.844 58.100 -0.052 0.000 1.425 260 Y CB 1.011 39.399 38.460 -0.119 0.000 1.326 260 Y HN 0.699 nan 8.280 nan 0.000 0.580 261 G N 2.904 111.198 108.800 -0.844 0.000 2.576 261 G HA2 0.492 4.447 3.960 -0.008 0.000 0.290 261 G HA3 0.492 4.447 3.960 -0.008 0.000 0.290 261 G C -2.019 172.565 174.900 -0.528 0.000 1.442 261 G CA -1.007 43.810 45.100 -0.471 0.000 0.792 261 G HN 0.540 nan 8.290 nan 0.000 0.491 262 E N -0.395 119.679 120.200 -0.209 0.000 2.272 262 E HA 0.529 4.874 4.350 -0.008 0.000 0.269 262 E C -0.926 175.640 176.600 -0.057 0.000 0.877 262 E CA -0.692 55.666 56.400 -0.070 0.000 0.755 262 E CB 2.424 32.183 29.700 0.098 0.000 1.192 262 E HN 0.320 nan 8.360 nan 0.000 0.422 263 T N 2.238 116.737 114.554 -0.092 0.000 2.780 263 T HA 0.410 4.755 4.350 -0.008 0.000 0.294 263 T C -0.145 174.327 174.700 -0.380 0.000 0.949 263 T CA -0.402 61.523 62.100 -0.291 0.000 1.074 263 T CB 0.699 69.350 68.868 -0.362 0.000 0.910 263 T HN 0.574 nan 8.240 nan 0.000 0.501 264 T N 0.227 114.497 114.554 -0.473 0.000 2.896 264 T HA 0.701 5.047 4.350 -0.008 0.000 0.297 264 T C -1.485 172.931 174.700 -0.473 0.000 1.108 264 T CA -1.008 60.880 62.100 -0.352 0.000 1.004 264 T CB 1.643 70.470 68.868 -0.067 0.000 1.159 264 T HN 0.578 nan 8.240 nan 0.000 0.499 265 W N 1.517 122.828 121.300 0.018 0.000 2.819 265 W HA 0.429 5.085 4.660 -0.006 0.000 0.337 265 W C -2.706 173.808 176.519 -0.009 0.000 1.077 265 W CA -2.421 54.930 57.345 0.010 0.000 1.226 265 W CB 2.095 31.557 29.460 0.004 0.000 1.419 265 W HN 0.526 nan 8.180 nan 0.000 0.502 266 P HA 0.197 nan 4.420 nan 0.000 0.278 266 P C -0.581 176.797 177.300 0.130 0.000 1.238 266 P CA -0.067 63.114 63.100 0.135 0.000 0.794 266 P CB 1.864 33.628 31.700 0.107 0.000 0.955 267 V N 3.535 123.500 119.914 0.085 0.000 2.370 267 V HA 0.373 4.489 4.120 -0.008 0.000 0.283 267 V C 0.814 176.977 176.094 0.115 0.000 1.023 267 V CA -0.526 61.823 62.300 0.081 0.000 0.857 267 V CB 1.302 33.139 31.823 0.023 0.000 0.985 267 V HN 0.506 nan 8.190 nan 0.000 0.443 268 V N 2.944 122.927 119.914 0.115 0.000 3.155 268 V HA 0.749 4.864 4.120 -0.008 0.000 0.313 268 V C -0.279 175.845 176.094 0.051 0.000 1.162 268 V CA -1.302 61.050 62.300 0.086 0.000 1.048 268 V CB 2.201 34.059 31.823 0.057 0.000 1.092 268 V HN 0.687 nan 8.190 nan 0.000 0.447 269 R N 1.354 121.833 120.500 -0.035 0.000 2.390 269 R HA 0.480 4.815 4.340 -0.008 0.000 0.291 269 R C 0.261 176.499 176.300 -0.103 0.000 1.070 269 R CA -0.083 55.918 56.100 -0.164 0.000 1.014 269 R CB 1.017 31.202 30.300 -0.192 0.000 1.007 269 R HN 0.910 nan 8.270 nan 0.000 0.466 270 S N 1.722 117.342 115.700 -0.133 0.000 2.579 270 S HA 0.012 4.477 4.470 -0.008 0.000 0.275 270 S C -0.087 174.474 174.600 -0.066 0.000 1.345 270 S CA -0.436 57.718 58.200 -0.077 0.000 1.031 270 S CB 0.393 63.546 63.200 -0.078 0.000 0.892 270 S HN 0.340 nan 8.310 nan 0.000 0.529 271 D N 1.999 122.376 120.400 -0.039 0.000 2.423 271 D HA 0.075 4.710 4.640 -0.008 0.000 0.238 271 D C 0.439 176.718 176.300 -0.036 0.000 1.142 271 D CA 0.447 54.429 54.000 -0.031 0.000 0.884 271 D CB 0.177 40.966 40.800 -0.018 0.000 1.199 271 D HN 0.490 nan 8.370 nan 0.000 0.438 272 D N -0.695 119.686 120.400 -0.031 0.000 3.059 272 D HA -0.170 4.466 4.640 -0.008 0.000 0.220 272 D C 0.131 176.406 176.300 -0.042 0.000 1.169 272 D CA 1.172 55.154 54.000 -0.030 0.000 0.902 272 D CB -1.388 39.398 40.800 -0.024 0.000 1.116 272 D HN 0.426 nan 8.370 nan 0.000 0.417 273 S N 0.000 115.663 115.700 -0.061 0.000 2.498 273 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 273 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 273 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517