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 3qh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTSPRNCLRF TLLGCGSSPG VPRINGDWGK CDPKNPKNRR RRASLLVERY DATA SEQUENCE DAEGNNTVVV IDTGPDFRMQ MIDSGVHMLD AAVYTHPHAD HIHGIDDLRT DATA SEQUENCE YVVDNGRLMD VYANRLTRNR LYDTFGYCFE TPVGSSYPPI LSMHDIAPET DATA SEQUENCE PFSIEGAGGA IRFEPFSQVH GDIESLGFRI GSVVYCTDVS AFPEQSLQYI DATA SEQUENCE KDADVLIIGA LQYRPHPSHF SLGEALEWIE KLSPKRAILT HMHVPLDYET DATA SEQUENCE VMRETPHHVE PGYDGLRFEV AV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 T N -0.322 114.212 114.554 -0.034 0.000 3.132 2 T HA 0.691 5.063 4.350 0.037 0.000 0.274 2 T C 0.712 175.377 174.700 -0.059 0.000 1.011 2 T CA 0.931 63.008 62.100 -0.038 0.000 0.899 2 T CB -0.138 68.715 68.868 -0.025 0.000 1.089 2 T HN 2.133 nan 8.240 nan 0.000 0.543 3 S N 0.765 116.417 115.700 -0.079 0.000 2.677 3 S HA 0.846 5.338 4.470 0.037 0.000 0.304 3 S C -3.353 171.120 174.600 -0.212 0.000 1.108 3 S CA -1.595 56.527 58.200 -0.130 0.000 0.944 3 S CB 1.536 64.679 63.200 -0.094 0.000 1.127 3 S HN 0.009 nan 8.310 nan 0.000 0.511 4 P HA 0.511 nan 4.420 nan 0.000 0.275 4 P C -0.905 176.147 177.300 -0.413 0.000 1.227 4 P CA -0.442 62.319 63.100 -0.565 0.000 0.781 4 P CB 0.366 31.350 31.700 -1.194 0.000 0.906 5 R N 2.057 122.439 120.500 -0.196 0.000 2.668 5 R HA 0.315 4.676 4.340 0.037 0.000 0.272 5 R C -0.447 175.853 176.300 -0.000 0.000 1.019 5 R CA -0.813 55.262 56.100 -0.041 0.000 0.894 5 R CB 0.955 31.238 30.300 -0.027 0.000 1.228 5 R HN 0.441 nan 8.270 nan 0.000 0.460 6 N N 0.030 118.757 118.700 0.046 0.000 2.705 6 N HA -0.183 4.579 4.740 0.037 0.000 0.255 6 N C -0.325 175.205 175.510 0.034 0.000 1.008 6 N CA 1.402 54.473 53.050 0.035 0.000 0.742 6 N CB -1.236 37.261 38.487 0.017 0.000 0.906 6 N HN 0.800 nan 8.380 nan 0.000 0.541 7 C N -2.863 116.472 119.300 0.058 0.000 3.321 7 C HA 0.720 5.202 4.460 0.037 0.000 0.329 7 C C -0.139 174.879 174.990 0.046 0.000 1.394 7 C CA -1.346 57.700 59.018 0.047 0.000 1.291 7 C CB 1.226 28.981 27.740 0.024 0.000 1.606 7 C HN 0.223 nan 8.230 nan 0.000 0.463 8 L N 1.800 123.028 121.223 0.008 0.000 2.325 8 L HA 0.692 5.054 4.340 0.037 0.000 0.279 8 L C 0.269 177.052 176.870 -0.145 0.000 1.054 8 L CA -0.277 54.491 54.840 -0.120 0.000 0.804 8 L CB 1.164 43.153 42.059 -0.117 0.000 1.200 8 L HN 0.832 nan 8.230 nan 0.000 0.436 9 R N 2.432 122.746 120.500 -0.309 0.000 2.513 9 R HA 0.548 4.910 4.340 0.037 0.000 0.301 9 R C -1.742 174.208 176.300 -0.583 0.000 0.968 9 R CA -0.482 55.449 56.100 -0.282 0.000 0.872 9 R CB 1.258 31.516 30.300 -0.071 0.000 1.177 9 R HN 0.344 nan 8.270 nan 0.000 0.444 10 F N 1.606 121.236 119.950 -0.534 0.000 2.469 10 F HA 0.421 4.970 4.527 0.036 0.000 0.332 10 F C 0.034 175.554 175.800 -0.466 0.000 1.103 10 F CA -0.557 57.093 58.000 -0.583 0.000 0.979 10 F CB 2.663 41.108 39.000 -0.925 0.000 1.137 10 F HN 0.291 nan 8.300 nan 0.000 0.463 11 T N 4.253 118.738 114.554 -0.115 0.000 2.840 11 T HA 0.304 4.676 4.350 0.037 0.000 0.287 11 T C -0.836 173.853 174.700 -0.018 0.000 0.991 11 T CA -0.490 61.572 62.100 -0.063 0.000 0.964 11 T CB 1.320 70.156 68.868 -0.054 0.000 0.954 11 T HN 0.322 nan 8.240 nan 0.000 0.438 12 L N 5.022 126.250 121.223 0.008 0.000 2.454 12 L HA 0.305 4.667 4.340 0.037 0.000 0.284 12 L C 1.050 177.938 176.870 0.029 0.000 1.139 12 L CA 0.100 54.962 54.840 0.036 0.000 0.911 12 L CB -0.513 41.572 42.059 0.043 0.000 1.262 12 L HN 0.733 nan 8.230 nan 0.000 0.453 13 L N 3.583 124.828 121.223 0.036 0.000 2.093 13 L HA 0.139 4.501 4.340 0.037 0.000 0.208 13 L C 1.136 178.041 176.870 0.058 0.000 1.085 13 L CA 0.812 55.680 54.840 0.047 0.000 0.755 13 L CB -0.480 41.614 42.059 0.059 0.000 0.904 13 L HN 0.748 nan 8.230 nan 0.000 0.435 14 G N -1.998 106.843 108.800 0.068 0.000 2.719 14 G HA2 0.410 4.392 3.960 0.037 0.000 0.298 14 G HA3 0.410 4.392 3.960 0.037 0.000 0.298 14 G C -0.523 174.425 174.900 0.081 0.000 1.411 14 G CA -0.104 45.032 45.100 0.060 0.000 0.991 14 G HN 0.119 nan 8.290 nan 0.000 0.509 15 C N 0.532 119.872 119.300 0.067 0.000 3.512 15 C HA 0.681 5.163 4.460 0.037 0.000 0.276 15 C C 1.057 176.065 174.990 0.031 0.000 1.592 15 C CA 0.004 59.074 59.018 0.086 0.000 1.803 15 C CB -0.186 27.625 27.740 0.120 0.000 2.996 15 C HN 0.941 nan 8.230 nan 0.000 0.590 16 G N 1.660 110.434 108.800 -0.043 0.000 2.488 16 G HA2 0.537 4.519 3.960 0.037 0.000 0.318 16 G HA3 0.537 4.519 3.960 0.037 0.000 0.318 16 G C 0.082 174.771 174.900 -0.351 0.000 1.188 16 G CA 0.427 45.461 45.100 -0.110 0.000 0.944 16 G HN 0.763 nan 8.290 nan 0.000 0.495 17 S N -0.836 114.670 115.700 -0.322 0.000 2.626 17 S HA 0.190 4.682 4.470 0.037 0.000 0.257 17 S C 1.980 176.380 174.600 -0.333 0.000 1.288 17 S CA 0.444 58.345 58.200 -0.499 0.000 0.980 17 S CB 1.062 64.128 63.200 -0.224 0.000 0.975 17 S HN 1.277 nan 8.310 nan 0.000 0.577 18 S N 0.771 116.348 115.700 -0.204 0.000 2.400 18 S HA -0.041 4.451 4.470 0.037 0.000 0.232 18 S C -0.722 173.839 174.600 -0.066 0.000 1.025 18 S CA 1.090 59.241 58.200 -0.083 0.000 0.993 18 S CB -1.806 61.413 63.200 0.031 0.000 0.808 18 S HN 0.778 nan 8.310 nan 0.000 0.478 19 P HA 0.319 nan 4.420 nan 0.000 0.261 19 P C 0.990 178.268 177.300 -0.037 0.000 1.268 19 P CA 0.678 63.767 63.100 -0.018 0.000 0.833 19 P CB -0.419 31.297 31.700 0.026 0.000 1.231 20 G N -0.309 108.457 108.800 -0.056 0.000 2.860 20 G HA2 -0.116 3.866 3.960 0.037 0.000 0.553 20 G HA3 -0.116 3.866 3.960 0.037 0.000 0.553 20 G C -1.007 173.843 174.900 -0.084 0.000 1.439 20 G CA -0.451 44.603 45.100 -0.075 0.000 0.879 20 G HN 0.124 nan 8.290 nan 0.000 0.545 21 V N 2.696 122.531 119.914 -0.132 0.000 2.483 21 V HA 0.607 4.749 4.120 0.037 0.000 0.297 21 V C -1.581 174.225 176.094 -0.479 0.000 1.027 21 V CA -0.835 61.325 62.300 -0.233 0.000 0.855 21 V CB 2.060 33.831 31.823 -0.086 0.000 0.995 21 V HN 0.851 nan 8.190 nan 0.000 0.424 22 P HA 0.273 nan 4.420 nan 0.000 0.273 22 P C -0.264 176.800 177.300 -0.394 0.000 1.250 22 P CA -0.483 62.117 63.100 -0.833 0.000 0.793 22 P CB 0.918 31.790 31.700 -1.381 0.000 1.011 23 R N 0.358 120.707 120.500 -0.252 0.000 2.863 23 R HA 0.130 4.492 4.340 0.037 0.000 0.273 23 R C 1.692 177.914 176.300 -0.130 0.000 1.057 23 R CA -0.388 55.637 56.100 -0.126 0.000 1.191 23 R CB -0.232 30.037 30.300 -0.051 0.000 1.104 23 R HN 0.484 nan 8.270 nan 0.000 0.519 24 I N 1.717 122.243 120.570 -0.072 0.000 2.423 24 I HA -0.310 3.882 4.170 0.037 0.000 0.254 24 I C 1.374 177.465 176.117 -0.043 0.000 1.151 24 I CA 1.619 62.887 61.300 -0.053 0.000 1.421 24 I CB -0.128 37.858 38.000 -0.023 0.000 1.079 24 I HN 0.638 nan 8.210 nan 0.000 0.431 25 N N 0.942 119.621 118.700 -0.035 0.000 2.434 25 N HA 0.058 4.820 4.740 0.037 0.000 0.196 25 N C 1.206 176.706 175.510 -0.016 0.000 1.183 25 N CA 0.828 53.870 53.050 -0.015 0.000 0.849 25 N CB -0.010 38.478 38.487 0.001 0.000 0.992 25 N HN 0.403 nan 8.380 nan 0.000 0.460 26 G N -0.116 108.648 108.800 -0.061 0.000 2.159 26 G HA2 -0.297 3.685 3.960 0.037 0.000 0.256 26 G HA3 -0.297 3.685 3.960 0.037 0.000 0.256 26 G C -0.501 174.368 174.900 -0.052 0.000 0.977 26 G CA 0.160 45.227 45.100 -0.056 0.000 0.652 26 G HN 0.630 nan 8.290 nan 0.000 0.531 27 D N -0.387 119.969 120.400 -0.073 0.000 2.338 27 D HA 0.357 5.019 4.640 0.037 0.000 0.255 27 D C 0.902 177.158 176.300 -0.074 0.000 1.237 27 D CA -0.530 53.466 54.000 -0.008 0.000 0.883 27 D CB 0.035 40.832 40.800 -0.005 0.000 1.087 27 D HN 0.320 nan 8.370 nan 0.000 0.485 28 W N 3.652 124.949 121.300 -0.005 0.000 3.290 28 W HA 0.261 4.933 4.660 0.020 0.000 0.287 28 W C 1.847 178.350 176.519 -0.026 0.000 1.288 28 W CA 0.339 57.678 57.345 -0.010 0.000 1.725 28 W CB -0.077 29.384 29.460 0.002 0.000 1.103 28 W HN 0.745 nan 8.180 nan 0.000 0.670 29 G N 1.447 110.334 108.800 0.146 0.000 2.622 29 G HA2 -0.382 3.600 3.960 0.037 0.000 0.307 29 G HA3 -0.382 3.600 3.960 0.037 0.000 0.307 29 G C 1.120 176.085 174.900 0.108 0.000 1.226 29 G CA 0.905 46.048 45.100 0.073 0.000 0.997 29 G HN 0.122 nan 8.290 nan 0.000 0.551 30 K N 0.218 120.675 120.400 0.095 0.000 2.387 30 K HA 0.258 4.600 4.320 0.037 0.000 0.198 30 K C 0.696 177.364 176.600 0.113 0.000 1.022 30 K CA 0.216 56.563 56.287 0.101 0.000 1.128 30 K CB -0.170 32.398 32.500 0.113 0.000 0.853 30 K HN 0.456 nan 8.250 nan 0.000 0.523 31 C N 2.422 121.816 119.300 0.156 0.000 2.593 31 C HA 0.110 4.592 4.460 0.037 0.000 0.409 31 C C 0.834 175.868 174.990 0.073 0.000 1.304 31 C CA -1.127 57.996 59.018 0.174 0.000 2.007 31 C CB 0.064 27.992 27.740 0.313 0.000 2.614 31 C HN 0.381 nan 8.230 nan 0.000 0.585 32 D N 4.354 124.757 120.400 0.004 0.000 2.346 32 D HA 0.110 4.772 4.640 0.037 0.000 0.260 32 D C -1.243 174.855 176.300 -0.336 0.000 1.252 32 D CA -1.624 52.301 54.000 -0.125 0.000 0.895 32 D CB 0.858 41.620 40.800 -0.063 0.000 1.097 32 D HN 0.300 nan 8.370 nan 0.000 0.489 33 P HA -0.067 nan 4.420 nan 0.000 0.226 33 P C 0.882 177.728 177.300 -0.755 0.000 1.153 33 P CA 1.050 63.307 63.100 -1.406 0.000 0.777 33 P CB 0.005 30.711 31.700 -1.657 0.000 0.794 34 K N -0.518 119.638 120.400 -0.406 0.000 2.418 34 K HA -0.017 4.325 4.320 0.037 0.000 0.195 34 K C 1.019 177.525 176.600 -0.156 0.000 1.035 34 K CA 0.541 56.689 56.287 -0.231 0.000 1.003 34 K CB -0.997 31.406 32.500 -0.161 0.000 0.793 34 K HN 0.112 nan 8.250 nan 0.000 0.494 35 N N 1.100 119.711 118.700 -0.148 0.000 2.420 35 N HA 0.157 4.918 4.740 0.037 0.000 0.249 35 N C -2.194 173.277 175.510 -0.066 0.000 1.033 35 N CA -2.615 50.378 53.050 -0.094 0.000 0.944 35 N CB 1.825 40.277 38.487 -0.058 0.000 1.113 35 N HN -0.086 nan 8.380 nan 0.000 0.502 36 P HA -0.108 nan 4.420 nan 0.000 0.221 36 P C 0.585 177.876 177.300 -0.016 0.000 1.145 36 P CA 1.219 64.312 63.100 -0.011 0.000 0.795 36 P CB 0.370 32.051 31.700 -0.032 0.000 0.775 37 K N -0.660 119.653 120.400 -0.145 0.000 2.360 37 K HA -0.056 4.286 4.320 0.037 0.000 0.201 37 K C 1.347 177.953 176.600 0.010 0.000 1.046 37 K CA 0.702 56.871 56.287 -0.198 0.000 0.945 37 K CB -0.360 31.706 32.500 -0.724 0.000 0.750 37 K HN 0.135 nan 8.250 nan 0.000 0.464 38 N N 0.916 119.679 118.700 0.105 0.000 2.412 38 N HA -0.062 4.700 4.740 0.037 0.000 0.184 38 N C 0.157 175.860 175.510 0.323 0.000 1.101 38 N CA 0.302 53.501 53.050 0.249 0.000 0.881 38 N CB 0.197 38.870 38.487 0.310 0.000 0.969 38 N HN 0.105 nan 8.380 nan 0.000 0.459 39 R N 1.606 122.276 120.500 0.284 0.000 2.242 39 R HA 0.178 4.539 4.340 0.037 0.000 0.334 39 R C -0.573 175.778 176.300 0.084 0.000 1.071 39 R CA -0.100 56.104 56.100 0.173 0.000 0.922 39 R CB 0.310 30.730 30.300 0.199 0.000 1.023 39 R HN -0.046 nan 8.270 nan 0.000 0.458 40 R N 4.214 124.728 120.500 0.022 0.000 2.480 40 R HA 0.331 4.693 4.340 0.037 0.000 0.306 40 R C -0.301 175.990 176.300 -0.015 0.000 0.958 40 R CA -0.870 55.245 56.100 0.025 0.000 0.861 40 R CB 2.290 32.607 30.300 0.029 0.000 1.171 40 R HN 0.489 nan 8.270 nan 0.000 0.445 41 R N 1.373 121.875 120.500 0.002 0.000 2.583 41 R HA 0.294 4.656 4.340 0.037 0.000 0.268 41 R C 0.024 176.301 176.300 -0.037 0.000 1.101 41 R CA -0.820 55.274 56.100 -0.011 0.000 1.180 41 R CB 0.523 30.832 30.300 0.016 0.000 1.128 41 R HN 0.186 nan 8.270 nan 0.000 0.568 42 R N 0.448 120.914 120.500 -0.056 0.000 2.641 42 R HA 0.167 4.529 4.340 0.037 0.000 0.269 42 R C -0.447 175.796 176.300 -0.095 0.000 1.074 42 R CA 0.061 56.089 56.100 -0.120 0.000 1.133 42 R CB 0.550 30.768 30.300 -0.136 0.000 1.029 42 R HN 0.714 nan 8.270 nan 0.000 0.488 43 A N 1.470 124.203 122.820 -0.144 0.000 2.492 43 A HA 0.419 4.761 4.320 0.037 0.000 0.254 43 A C -0.082 177.565 177.584 0.105 0.000 1.091 43 A CA 0.398 52.455 52.037 0.034 0.000 0.768 43 A CB 0.198 19.307 19.000 0.183 0.000 1.028 43 A HN 0.514 nan 8.150 nan 0.000 0.498 44 S N 1.130 116.927 115.700 0.161 0.000 2.552 44 S HA 0.588 5.080 4.470 0.037 0.000 0.272 44 S C -1.907 172.709 174.600 0.027 0.000 1.150 44 S CA -0.508 57.758 58.200 0.109 0.000 0.849 44 S CB 1.039 64.274 63.200 0.060 0.000 1.113 44 S HN 1.431 nan 8.310 nan 0.000 0.458 45 L N 3.238 124.379 121.223 -0.138 0.000 2.410 45 L HA 0.801 5.162 4.340 0.037 0.000 0.270 45 L C -1.606 175.170 176.870 -0.157 0.000 0.983 45 L CA -0.556 54.150 54.840 -0.223 0.000 0.822 45 L CB 1.737 43.429 42.059 -0.612 0.000 1.285 45 L HN 0.726 nan 8.230 nan 0.000 0.409 46 L N 5.476 126.637 121.223 -0.104 0.000 2.295 46 L HA 0.746 5.108 4.340 0.037 0.000 0.285 46 L C -1.089 175.661 176.870 -0.200 0.000 1.035 46 L CA -0.194 54.573 54.840 -0.121 0.000 0.806 46 L CB 1.753 43.761 42.059 -0.085 0.000 1.214 46 L HN 0.422 nan 8.230 nan 0.000 0.426 47 V N 4.665 124.425 119.914 -0.257 0.000 2.444 47 V HA 0.542 4.684 4.120 0.037 0.000 0.294 47 V C -0.507 175.344 176.094 -0.405 0.000 1.022 47 V CA -0.683 61.342 62.300 -0.459 0.000 0.850 47 V CB 1.547 33.158 31.823 -0.352 0.000 0.992 47 V HN 0.782 nan 8.190 nan 0.000 0.426 48 E N 3.354 123.262 120.200 -0.486 0.000 2.266 48 E HA 0.633 5.005 4.350 0.037 0.000 0.268 48 E C -0.856 175.521 176.600 -0.371 0.000 0.879 48 E CA -0.975 55.194 56.400 -0.385 0.000 0.762 48 E CB 3.148 32.670 29.700 -0.296 0.000 1.199 48 E HN 0.543 nan 8.360 nan 0.000 0.422 49 R N 2.512 122.795 120.500 -0.361 0.000 2.437 49 R HA 0.361 4.723 4.340 0.037 0.000 0.310 49 R C -1.588 174.519 176.300 -0.322 0.000 0.955 49 R CA -0.482 55.471 56.100 -0.245 0.000 0.851 49 R CB 0.780 30.965 30.300 -0.191 0.000 1.161 49 R HN 0.498 nan 8.270 nan 0.000 0.446 50 Y N 2.671 122.903 120.300 -0.112 0.000 2.352 50 Y HA 0.177 4.749 4.550 0.036 0.000 0.339 50 Y C 0.408 176.272 175.900 -0.061 0.000 0.992 50 Y CA -0.612 57.439 58.100 -0.081 0.000 1.100 50 Y CB 1.389 39.804 38.460 -0.075 0.000 1.192 50 Y HN 0.728 nan 8.280 nan 0.000 0.458 51 D N 1.072 121.520 120.400 0.081 0.000 2.469 51 D HA 0.270 4.932 4.640 0.037 0.000 0.278 51 D C 1.070 177.406 176.300 0.059 0.000 1.231 51 D CA -0.205 53.823 54.000 0.046 0.000 1.075 51 D CB 0.366 41.172 40.800 0.010 0.000 1.121 51 D HN 0.495 nan 8.370 nan 0.000 0.571 52 A N -0.896 121.943 122.820 0.032 0.000 2.015 52 A HA -0.107 4.235 4.320 0.037 0.000 0.219 52 A C 1.588 179.187 177.584 0.025 0.000 1.163 52 A CA 0.970 53.022 52.037 0.024 0.000 0.646 52 A CB -0.484 18.524 19.000 0.014 0.000 0.806 52 A HN 0.483 nan 8.150 nan 0.000 0.448 53 E N -1.241 118.978 120.200 0.030 0.000 2.474 53 E HA 0.223 4.595 4.350 0.037 0.000 0.195 53 E C 1.146 177.777 176.600 0.051 0.000 1.039 53 E CA 0.582 57.000 56.400 0.030 0.000 0.881 53 E CB -0.051 29.662 29.700 0.021 0.000 0.970 53 E HN 0.742 nan 8.360 nan 0.000 0.486 54 G N 1.946 110.801 108.800 0.091 0.000 2.159 54 G HA2 -0.244 3.738 3.960 0.037 0.000 0.256 54 G HA3 -0.244 3.738 3.960 0.037 0.000 0.256 54 G C 0.164 175.182 174.900 0.198 0.000 0.977 54 G CA -0.106 45.101 45.100 0.179 0.000 0.652 54 G HN 0.188 nan 8.290 nan 0.000 0.531 55 N N 1.563 120.310 118.700 0.078 0.000 2.492 55 N HA 0.306 5.068 4.740 0.037 0.000 0.260 55 N C 0.046 175.475 175.510 -0.136 0.000 1.215 55 N CA 0.677 53.719 53.050 -0.012 0.000 0.923 55 N CB 0.671 39.144 38.487 -0.024 0.000 1.092 55 N HN 0.744 nan 8.380 nan 0.000 0.448 56 N N -0.601 117.942 118.700 -0.262 0.000 2.238 56 N HA 0.312 5.073 4.740 0.037 0.000 0.302 56 N C -1.225 174.089 175.510 -0.328 0.000 1.072 56 N CA -0.530 52.212 53.050 -0.513 0.000 0.792 56 N CB 1.064 38.954 38.487 -0.995 0.000 1.425 56 N HN 0.127 nan 8.380 nan 0.000 0.478 57 T N 0.611 114.968 114.554 -0.328 0.000 2.795 57 T HA 0.520 4.892 4.350 0.037 0.000 0.282 57 T C -0.425 174.113 174.700 -0.271 0.000 0.980 57 T CA -0.454 61.504 62.100 -0.236 0.000 1.012 57 T CB 0.873 69.631 68.868 -0.183 0.000 0.936 57 T HN 0.370 nan 8.240 nan 0.000 0.457 58 V N 3.954 123.735 119.914 -0.222 0.000 2.531 58 V HA 0.600 4.742 4.120 0.037 0.000 0.301 58 V C -0.568 175.416 176.094 -0.183 0.000 1.034 58 V CA -0.742 61.426 62.300 -0.220 0.000 0.865 58 V CB 1.890 33.585 31.823 -0.213 0.000 0.995 58 V HN 0.704 nan 8.190 nan 0.000 0.424 59 V N 4.970 124.784 119.914 -0.166 0.000 2.638 59 V HA 0.525 4.667 4.120 0.037 0.000 0.306 59 V C -0.459 175.547 176.094 -0.147 0.000 1.052 59 V CA -0.762 61.452 62.300 -0.145 0.000 0.885 59 V CB 2.288 34.070 31.823 -0.068 0.000 0.999 59 V HN 0.612 nan 8.190 nan 0.000 0.424 60 V N 6.307 126.118 119.914 -0.172 0.000 2.472 60 V HA 0.580 4.722 4.120 0.037 0.000 0.290 60 V C -0.298 175.627 176.094 -0.282 0.000 1.037 60 V CA -0.406 61.791 62.300 -0.173 0.000 0.908 60 V CB 1.646 33.417 31.823 -0.086 0.000 0.985 60 V HN 0.741 nan 8.190 nan 0.000 0.454 61 I N 6.604 127.020 120.570 -0.256 0.000 2.307 61 I HA 0.451 4.643 4.170 0.037 0.000 0.289 61 I C -0.691 175.312 176.117 -0.188 0.000 1.021 61 I CA -0.374 60.762 61.300 -0.274 0.000 1.224 61 I CB 0.677 38.537 38.000 -0.234 0.000 1.376 61 I HN 0.657 nan 8.210 nan 0.000 0.470 62 D N 3.417 123.624 120.400 -0.322 0.000 10.739 62 D HA -0.129 4.533 4.640 0.037 0.000 0.334 62 D C -0.157 175.974 176.300 -0.281 0.000 3.121 62 D CA 0.717 54.599 54.000 -0.197 0.000 2.717 62 D CB -0.016 40.893 40.800 0.182 0.000 1.202 62 D HN 0.741 nan 8.370 nan 0.000 0.937 63 T N -0.210 114.220 114.554 -0.206 0.000 3.327 63 T HA 0.628 5.000 4.350 0.037 0.000 0.373 63 T C 0.681 175.325 174.700 -0.094 0.000 1.589 63 T CA -0.065 61.776 62.100 -0.432 0.000 1.497 63 T CB 0.903 69.303 68.868 -0.780 0.000 1.032 63 T HN 0.544 nan 8.240 nan 0.000 0.640 64 G N 2.775 111.566 108.800 -0.016 0.000 2.508 64 G HA2 0.507 4.489 3.960 0.037 0.000 0.278 64 G HA3 0.507 4.489 3.960 0.037 0.000 0.278 64 G C -1.220 173.736 174.900 0.092 0.000 1.389 64 G CA -1.656 43.452 45.100 0.014 0.000 1.050 64 G HN 0.354 nan 8.290 nan 0.000 0.522 65 P HA -0.007 nan 4.420 nan 0.000 0.223 65 P C 0.503 177.866 177.300 0.105 0.000 1.151 65 P CA 0.942 64.108 63.100 0.109 0.000 0.787 65 P CB 0.318 32.073 31.700 0.091 0.000 0.788 66 D N -1.451 119.005 120.400 0.094 0.000 2.340 66 D HA -0.010 4.652 4.640 0.037 0.000 0.220 66 D C 1.436 177.821 176.300 0.141 0.000 1.039 66 D CA -0.098 53.954 54.000 0.088 0.000 0.866 66 D CB -0.485 40.346 40.800 0.052 0.000 0.913 66 D HN 0.048 nan 8.370 nan 0.000 0.523 67 F N 2.844 122.805 119.950 0.018 0.000 2.087 67 F HA -0.244 4.305 4.527 0.035 0.000 0.299 67 F C 2.314 178.138 175.800 0.039 0.000 1.100 67 F CA 1.565 59.582 58.000 0.029 0.000 1.226 67 F CB -0.166 38.858 39.000 0.039 0.000 0.983 67 F HN -0.154 nan 8.300 nan 0.000 0.479 68 R N -0.334 120.085 120.500 -0.136 0.000 2.083 68 R HA -0.190 4.171 4.340 0.037 0.000 0.237 68 R C 2.206 178.416 176.300 -0.151 0.000 1.137 68 R CA 1.990 57.941 56.100 -0.248 0.000 0.951 68 R CB -0.299 29.926 30.300 -0.126 0.000 0.851 68 R HN 0.229 nan 8.270 nan 0.000 0.434 69 M N 0.786 120.351 119.600 -0.059 0.000 2.175 69 M HA -0.140 4.362 4.480 0.037 0.000 0.264 69 M C 2.120 178.409 176.300 -0.017 0.000 1.063 69 M CA 1.621 56.904 55.300 -0.028 0.000 1.119 69 M CB -0.824 31.776 32.600 -0.001 0.000 1.377 69 M HN 0.281 nan 8.290 nan 0.000 0.415 70 Q N -0.685 119.113 119.800 -0.004 0.000 2.061 70 Q HA -0.159 4.203 4.340 0.037 0.000 0.204 70 Q C 2.103 178.100 176.000 -0.006 0.000 0.984 70 Q CA 1.318 57.134 55.803 0.023 0.000 0.846 70 Q CB -0.104 28.685 28.738 0.085 0.000 0.902 70 Q HN 0.385 nan 8.270 nan 0.000 0.421 71 M N -0.061 119.493 119.600 -0.076 0.000 2.132 71 M HA -0.101 4.401 4.480 0.037 0.000 0.263 71 M C 2.239 178.535 176.300 -0.007 0.000 1.065 71 M CA 1.340 56.602 55.300 -0.064 0.000 1.122 71 M CB -0.777 31.724 32.600 -0.165 0.000 1.365 71 M HN 0.243 nan 8.290 nan 0.000 0.411 72 I N 0.589 121.146 120.570 -0.022 0.000 2.163 72 I HA -0.326 3.866 4.170 0.037 0.000 0.243 72 I C 1.755 177.898 176.117 0.043 0.000 1.085 72 I CA 1.400 62.717 61.300 0.029 0.000 1.347 72 I CB -0.532 37.464 38.000 -0.007 0.000 1.044 72 I HN 0.239 nan 8.210 nan 0.000 0.408 73 D N 0.027 120.439 120.400 0.020 0.000 2.312 73 D HA -0.108 4.554 4.640 0.037 0.000 0.211 73 D C 2.317 178.627 176.300 0.017 0.000 0.964 73 D CA 1.340 55.355 54.000 0.024 0.000 0.877 73 D CB -0.117 40.698 40.800 0.026 0.000 0.924 73 D HN 0.361 nan 8.370 nan 0.000 0.515 74 S N -0.607 115.096 115.700 0.005 0.000 2.453 74 S HA 0.048 4.540 4.470 0.037 0.000 0.231 74 S C 1.946 176.516 174.600 -0.050 0.000 1.005 74 S CA 1.162 59.353 58.200 -0.015 0.000 0.949 74 S CB -0.140 63.050 63.200 -0.018 0.000 0.774 74 S HN 0.294 nan 8.310 nan 0.000 0.510 75 G N 0.073 108.830 108.800 -0.071 0.000 2.184 75 G HA2 -0.243 3.739 3.960 0.037 0.000 0.264 75 G HA3 -0.243 3.739 3.960 0.037 0.000 0.264 75 G C 0.067 174.690 174.900 -0.461 0.000 0.975 75 G CA 0.234 45.209 45.100 -0.207 0.000 0.642 75 G HN 0.824 nan 8.290 nan 0.000 0.536 76 V N 1.742 121.495 119.914 -0.270 0.000 2.383 76 V HA 0.504 4.646 4.120 0.037 0.000 0.275 76 V C 0.735 176.766 176.094 -0.105 0.000 1.036 76 V CA -0.644 61.528 62.300 -0.213 0.000 0.889 76 V CB 1.360 33.126 31.823 -0.095 0.000 0.985 76 V HN 0.328 nan 8.190 nan 0.000 0.459 77 H N 5.069 124.166 119.070 0.045 0.000 2.592 77 H HA 0.394 4.972 4.556 0.036 0.000 0.279 77 H C 0.152 175.574 175.328 0.156 0.000 1.089 77 H CA 0.095 56.196 56.048 0.089 0.000 1.150 77 H CB 0.381 30.174 29.762 0.051 0.000 1.575 77 H HN 0.657 nan 8.280 nan 0.000 0.547 78 M N -0.615 119.086 119.600 0.168 0.000 2.618 78 M HA 0.551 5.053 4.480 0.037 0.000 0.281 78 M C -1.855 174.320 176.300 -0.208 0.000 1.267 78 M CA -1.374 53.967 55.300 0.069 0.000 0.845 78 M CB 3.429 36.050 32.600 0.036 0.000 1.732 78 M HN -0.082 nan 8.290 nan 0.000 0.461 79 L N 1.100 122.071 121.223 -0.421 0.000 2.493 79 L HA 0.471 4.833 4.340 0.037 0.000 0.265 79 L C -0.741 175.950 176.870 -0.298 0.000 0.954 79 L CA 0.194 54.729 54.840 -0.508 0.000 0.844 79 L CB 2.293 43.716 42.059 -1.060 0.000 1.302 79 L HN 0.846 nan 8.230 nan 0.000 0.405 80 D N 2.982 123.263 120.400 -0.199 0.000 2.277 80 D HA 0.411 5.073 4.640 0.037 0.000 0.209 80 D C 0.050 176.305 176.300 -0.075 0.000 0.970 80 D CA 1.034 54.965 54.000 -0.115 0.000 0.874 80 D CB 1.077 41.816 40.800 -0.102 0.000 0.982 80 D HN 0.556 nan 8.370 nan 0.000 0.504 81 A N -0.042 122.718 122.820 -0.100 0.000 2.597 81 A HA 0.660 5.002 4.320 0.037 0.000 0.292 81 A C -1.720 175.796 177.584 -0.113 0.000 1.057 81 A CA -0.336 51.675 52.037 -0.042 0.000 0.674 81 A CB 1.392 20.389 19.000 -0.005 0.000 1.278 81 A HN 0.040 nan 8.150 nan 0.000 0.416 82 A N 0.262 123.031 122.820 -0.085 0.000 2.355 82 A HA 0.772 5.114 4.320 0.037 0.000 0.317 82 A C -1.016 176.388 177.584 -0.301 0.000 1.094 82 A CA -0.536 51.338 52.037 -0.271 0.000 0.764 82 A CB 1.366 20.176 19.000 -0.318 0.000 1.230 82 A HN 1.584 nan 8.150 nan 0.000 0.448 83 V N 2.379 121.977 119.914 -0.526 0.000 2.540 83 V HA 0.434 4.576 4.120 0.037 0.000 0.302 83 V C -1.364 174.396 176.094 -0.557 0.000 1.035 83 V CA -0.404 61.625 62.300 -0.452 0.000 0.873 83 V CB 1.400 32.822 31.823 -0.667 0.000 0.992 83 V HN 0.802 nan 8.190 nan 0.000 0.428 84 Y N 1.881 122.182 120.300 0.001 0.000 2.360 84 Y HA 0.392 4.963 4.550 0.036 0.000 0.337 84 Y C 1.582 177.609 175.900 0.211 0.000 1.039 84 Y CA -0.261 57.880 58.100 0.070 0.000 1.109 84 Y CB 2.206 40.673 38.460 0.011 0.000 1.201 84 Y HN 0.788 nan 8.280 nan 0.000 0.458 85 T N -1.882 112.894 114.554 0.371 0.000 2.894 85 T HA 0.022 4.394 4.350 0.037 0.000 0.258 85 T C 0.119 174.942 174.700 0.206 0.000 1.043 85 T CA 1.432 63.716 62.100 0.307 0.000 1.141 85 T CB -0.160 68.874 68.868 0.276 0.000 0.873 85 T HN 0.802 nan 8.240 nan 0.000 0.449 86 H N -0.883 118.157 119.070 -0.050 0.000 2.951 86 H HA 0.327 4.904 4.556 0.035 0.000 0.292 86 H C -3.552 171.705 175.328 -0.118 0.000 1.412 86 H CA -1.790 54.166 56.048 -0.154 0.000 1.206 86 H CB 0.238 29.821 29.762 -0.299 0.000 1.862 86 H HN -0.022 nan 8.280 nan 0.000 0.502 87 P HA 0.284 nan 4.420 nan 0.000 0.206 87 P C -0.780 176.472 177.300 -0.080 0.000 1.854 87 P CA 0.022 63.028 63.100 -0.156 0.000 0.969 87 P CB -0.636 31.026 31.700 -0.065 0.000 1.843 88 H N 0.044 118.922 119.070 -0.320 0.000 2.472 88 H HA 0.412 4.991 4.556 0.039 0.000 0.335 88 H C 1.511 176.741 175.328 -0.162 0.000 1.136 88 H CA -0.731 55.222 56.048 -0.157 0.000 1.264 88 H CB 1.997 31.729 29.762 -0.049 0.000 1.486 88 H HN 0.074 nan 8.280 nan 0.000 0.517 89 A N 2.285 125.021 122.820 -0.140 0.000 1.915 89 A HA -0.295 4.047 4.320 0.037 0.000 0.220 89 A C 1.857 179.230 177.584 -0.351 0.000 1.198 89 A CA 2.241 53.897 52.037 -0.635 0.000 0.647 89 A CB -0.528 18.242 19.000 -0.383 0.000 0.825 89 A HN 0.936 nan 8.150 nan 0.000 0.456 90 D N -1.619 118.730 120.400 -0.084 0.000 2.378 90 D HA -0.152 4.510 4.640 0.037 0.000 0.222 90 D C 1.160 177.302 176.300 -0.263 0.000 0.980 90 D CA 1.277 55.206 54.000 -0.119 0.000 0.907 90 D CB -0.708 40.033 40.800 -0.099 0.000 0.899 90 D HN 0.764 nan 8.370 nan 0.000 0.527 91 H N -0.369 118.677 119.070 -0.040 0.000 2.874 91 H HA 0.267 4.844 4.556 0.036 0.000 0.264 91 H C 1.728 177.073 175.328 0.029 0.000 1.007 91 H CA 0.398 56.449 56.048 0.005 0.000 1.207 91 H CB 1.322 31.063 29.762 -0.036 0.000 1.487 91 H HN 0.311 nan 8.280 nan 0.000 0.505 92 I N -3.713 116.874 120.570 0.028 0.000 4.730 92 I HA 0.138 4.330 4.170 0.037 0.000 0.332 92 I C 1.050 177.133 176.117 -0.058 0.000 1.299 92 I CA -0.013 61.268 61.300 -0.031 0.000 1.294 92 I CB -0.001 37.930 38.000 -0.115 0.000 1.317 92 I HN -0.051 nan 8.210 nan 0.000 0.457 93 H N 1.895 120.935 119.070 -0.050 0.000 2.556 93 H HA 0.189 4.767 4.556 0.036 0.000 0.268 93 H C 1.893 177.200 175.328 -0.035 0.000 0.996 93 H CA 0.431 56.465 56.048 -0.023 0.000 1.157 93 H CB 0.452 30.283 29.762 0.116 0.000 1.355 93 H HN 0.571 nan 8.280 nan 0.000 0.597 94 G N 0.222 109.069 108.800 0.079 0.000 3.233 94 G HA2 -0.030 3.952 3.960 0.037 0.000 0.227 94 G HA3 -0.030 3.952 3.960 0.037 0.000 0.227 94 G C 1.364 176.311 174.900 0.078 0.000 1.175 94 G CA -0.291 44.882 45.100 0.121 0.000 0.781 94 G HN 0.376 nan 8.290 nan 0.000 0.542 95 I N 0.080 120.574 120.570 -0.127 0.000 2.335 95 I HA -0.186 4.005 4.170 0.037 0.000 0.251 95 I C 2.207 178.288 176.117 -0.061 0.000 1.129 95 I CA 1.627 62.821 61.300 -0.176 0.000 1.402 95 I CB 0.144 37.867 38.000 -0.461 0.000 1.069 95 I HN 0.217 nan 8.210 nan 0.000 0.424 96 D N 0.591 120.981 120.400 -0.017 0.000 2.218 96 D HA -0.231 4.431 4.640 0.037 0.000 0.204 96 D C 1.580 177.934 176.300 0.091 0.000 0.976 96 D CA 1.166 55.204 54.000 0.064 0.000 0.853 96 D CB -0.009 40.879 40.800 0.147 0.000 0.939 96 D HN 0.344 nan 8.370 nan 0.000 0.481 97 D N -0.327 120.163 120.400 0.151 0.000 2.371 97 D HA -0.046 4.616 4.640 0.037 0.000 0.221 97 D C 1.853 178.271 176.300 0.196 0.000 0.986 97 D CA 0.157 54.242 54.000 0.142 0.000 0.899 97 D CB 0.062 40.941 40.800 0.133 0.000 0.902 97 D HN 0.391 nan 8.370 nan 0.000 0.530 98 L N 0.310 121.714 121.223 0.303 0.000 2.362 98 L HA -0.084 4.278 4.340 0.037 0.000 0.219 98 L C 2.496 179.473 176.870 0.179 0.000 1.134 98 L CA 0.439 55.492 54.840 0.356 0.000 0.807 98 L CB -0.228 41.986 42.059 0.258 0.000 0.927 98 L HN -0.053 nan 8.230 nan 0.000 0.447 99 R N 0.040 120.583 120.500 0.072 0.000 2.105 99 R HA -0.183 4.179 4.340 0.037 0.000 0.239 99 R C 2.127 178.427 176.300 0.001 0.000 1.135 99 R CA 2.036 58.160 56.100 0.040 0.000 0.967 99 R CB -0.302 30.023 30.300 0.042 0.000 0.861 99 R HN 0.210 nan 8.270 nan 0.000 0.442 100 T N 0.136 114.625 114.554 -0.108 0.000 2.720 100 T HA -0.174 4.198 4.350 0.037 0.000 0.268 100 T C 1.234 175.853 174.700 -0.134 0.000 1.037 100 T CA 1.688 63.677 62.100 -0.185 0.000 1.144 100 T CB -0.358 68.301 68.868 -0.350 0.000 0.864 100 T HN 0.336 nan 8.240 nan 0.000 0.444 101 Y N 0.781 121.097 120.300 0.026 0.000 2.352 101 Y HA -0.009 4.563 4.550 0.036 0.000 0.292 101 Y C 2.485 178.401 175.900 0.026 0.000 1.136 101 Y CA -0.247 57.870 58.100 0.028 0.000 1.227 101 Y CB -1.010 37.477 38.460 0.045 0.000 0.991 101 Y HN 0.038 nan 8.280 nan 0.000 0.545 102 V N -1.058 118.958 119.914 0.170 0.000 2.358 102 V HA -0.245 3.897 4.120 0.037 0.000 0.246 102 V C 2.230 178.369 176.094 0.075 0.000 1.047 102 V CA 1.560 63.924 62.300 0.106 0.000 1.035 102 V CB -0.832 31.038 31.823 0.078 0.000 0.658 102 V HN 0.237 nan 8.190 nan 0.000 0.452 103 V N 0.298 120.246 119.914 0.056 0.000 2.295 103 V HA -0.259 3.883 4.120 0.037 0.000 0.246 103 V C 2.274 178.393 176.094 0.042 0.000 1.049 103 V CA 2.209 64.531 62.300 0.038 0.000 1.024 103 V CB -0.767 31.066 31.823 0.018 0.000 0.648 103 V HN 0.540 nan 8.190 nan 0.000 0.447 104 D N 0.380 120.815 120.400 0.057 0.000 2.117 104 D HA -0.121 4.541 4.640 0.037 0.000 0.197 104 D C 1.944 178.284 176.300 0.067 0.000 0.987 104 D CA 1.197 55.236 54.000 0.064 0.000 0.829 104 D CB -0.388 40.472 40.800 0.100 0.000 0.961 104 D HN 0.394 nan 8.370 nan 0.000 0.460 105 N N -0.312 118.436 118.700 0.081 0.000 2.446 105 N HA 0.042 4.804 4.740 0.037 0.000 0.179 105 N C 1.341 176.879 175.510 0.047 0.000 1.054 105 N CA 0.998 54.085 53.050 0.062 0.000 0.905 105 N CB 0.404 38.932 38.487 0.068 0.000 0.973 105 N HN 0.240 nan 8.380 nan 0.000 0.448 106 G N 1.321 110.149 108.800 0.046 0.000 2.153 106 G HA2 -0.323 3.659 3.960 0.037 0.000 0.252 106 G HA3 -0.323 3.659 3.960 0.037 0.000 0.252 106 G C 0.037 174.958 174.900 0.036 0.000 0.994 106 G CA 0.787 45.908 45.100 0.036 0.000 0.698 106 G HN 0.659 nan 8.290 nan 0.000 0.521 107 R N -1.451 119.075 120.500 0.043 0.000 2.692 107 R HA 0.676 5.038 4.340 0.037 0.000 0.269 107 R C -0.205 176.125 176.300 0.049 0.000 1.030 107 R CA -1.318 54.807 56.100 0.042 0.000 0.882 107 R CB 0.701 31.026 30.300 0.041 0.000 1.250 107 R HN 0.162 nan 8.270 nan 0.000 0.465 108 L N 1.565 122.814 121.223 0.044 0.000 2.506 108 L HA 0.084 4.446 4.340 0.037 0.000 0.281 108 L C 0.610 177.513 176.870 0.056 0.000 1.228 108 L CA -0.170 54.695 54.840 0.042 0.000 0.850 108 L CB 0.160 42.239 42.059 0.034 0.000 1.110 108 L HN 0.644 nan 8.230 nan 0.000 0.496 109 M N 3.016 122.648 119.600 0.053 0.000 2.162 109 M HA 0.150 4.652 4.480 0.037 0.000 0.356 109 M C -0.558 175.787 176.300 0.076 0.000 1.303 109 M CA 0.063 55.403 55.300 0.065 0.000 1.116 109 M CB 0.243 32.889 32.600 0.076 0.000 1.632 109 M HN 0.306 nan 8.290 nan 0.000 0.469 110 D N 5.030 125.487 120.400 0.094 0.000 2.371 110 D HA 0.310 4.972 4.640 0.037 0.000 0.256 110 D C -0.510 175.854 176.300 0.107 0.000 1.193 110 D CA 0.236 54.309 54.000 0.122 0.000 0.881 110 D CB 0.600 41.457 40.800 0.095 0.000 1.143 110 D HN 0.556 nan 8.370 nan 0.000 0.473 111 V N 0.842 120.807 119.914 0.085 0.000 2.769 111 V HA 0.602 4.744 4.120 0.037 0.000 0.312 111 V C -1.236 174.826 176.094 -0.054 0.000 1.061 111 V CA -0.872 61.510 62.300 0.136 0.000 0.931 111 V CB 1.527 33.501 31.823 0.252 0.000 1.010 111 V HN 0.334 nan 8.190 nan 0.000 0.433 112 Y N 2.385 122.704 120.300 0.032 0.000 2.350 112 Y HA 0.893 5.465 4.550 0.036 0.000 0.338 112 Y C 0.328 176.220 175.900 -0.013 0.000 0.961 112 Y CA -0.097 57.943 58.100 -0.100 0.000 1.100 112 Y CB 2.250 40.486 38.460 -0.373 0.000 1.179 112 Y HN 1.191 nan 8.280 nan 0.000 0.454 113 A N 2.663 125.510 122.820 0.045 0.000 2.604 113 A HA 0.533 4.875 4.320 0.037 0.000 0.295 113 A C -1.185 176.375 177.584 -0.040 0.000 1.067 113 A CA -1.134 50.930 52.037 0.045 0.000 0.683 113 A CB 1.030 20.029 19.000 -0.002 0.000 1.281 113 A HN 0.784 nan 8.150 nan 0.000 0.407 114 N N 0.672 119.355 118.700 -0.028 0.000 2.317 114 N HA 0.150 4.911 4.740 0.037 0.000 0.245 114 N C 0.894 176.348 175.510 -0.094 0.000 1.294 114 N CA 0.022 53.038 53.050 -0.057 0.000 0.924 114 N CB 0.330 38.789 38.487 -0.046 0.000 1.186 114 N HN 0.808 nan 8.380 nan 0.000 0.495 115 R N -0.765 119.684 120.500 -0.085 0.000 2.083 115 R HA -0.148 4.214 4.340 0.037 0.000 0.237 115 R C 1.954 178.187 176.300 -0.111 0.000 1.137 115 R CA 1.429 57.470 56.100 -0.098 0.000 0.951 115 R CB -0.540 29.722 30.300 -0.064 0.000 0.851 115 R HN 0.650 nan 8.270 nan 0.000 0.434 116 L N 0.594 121.767 121.223 -0.084 0.000 2.012 116 L HA -0.168 4.194 4.340 0.037 0.000 0.210 116 L C 1.968 178.777 176.870 -0.102 0.000 1.073 116 L CA 2.295 57.089 54.840 -0.077 0.000 0.748 116 L CB -0.628 41.396 42.059 -0.059 0.000 0.891 116 L HN 0.175 nan 8.230 nan 0.000 0.431 117 T N -0.492 113.996 114.554 -0.110 0.000 2.737 117 T HA -0.184 4.187 4.350 0.037 0.000 0.265 117 T C 1.938 176.496 174.700 -0.235 0.000 1.038 117 T CA 1.535 63.556 62.100 -0.133 0.000 1.144 117 T CB -0.299 68.520 68.868 -0.081 0.000 0.866 117 T HN 0.392 nan 8.240 nan 0.000 0.434 118 R N 1.271 121.585 120.500 -0.310 0.000 2.083 118 R HA -0.127 4.235 4.340 0.037 0.000 0.237 118 R C 2.078 177.909 176.300 -0.781 0.000 1.137 118 R CA 1.738 57.478 56.100 -0.600 0.000 0.951 118 R CB -0.248 29.720 30.300 -0.554 0.000 0.851 118 R HN 0.220 nan 8.270 nan 0.000 0.434 119 N N -0.020 118.429 118.700 -0.418 0.000 2.244 119 N HA -0.147 4.615 4.740 0.037 0.000 0.183 119 N C 2.065 177.499 175.510 -0.127 0.000 1.016 119 N CA 1.960 54.880 53.050 -0.217 0.000 0.866 119 N CB -0.397 38.043 38.487 -0.079 0.000 0.980 119 N HN 0.385 nan 8.380 nan 0.000 0.430 120 R N 1.046 121.473 120.500 -0.122 0.000 2.090 120 R HA 0.128 4.490 4.340 0.037 0.000 0.228 120 R C 2.411 178.722 176.300 0.018 0.000 1.110 120 R CA 0.928 57.010 56.100 -0.031 0.000 0.973 120 R CB -1.512 28.782 30.300 -0.011 0.000 0.869 120 R HN 0.229 nan 8.270 nan 0.000 0.440 121 L N -0.600 120.591 121.223 -0.054 0.000 2.083 121 L HA -0.139 4.223 4.340 0.037 0.000 0.209 121 L C 2.640 179.653 176.870 0.240 0.000 1.083 121 L CA 1.297 56.208 54.840 0.118 0.000 0.752 121 L CB -0.521 41.512 42.059 -0.044 0.000 0.899 121 L HN 0.343 nan 8.230 nan 0.000 0.433 122 Y N 0.053 120.319 120.300 -0.057 0.000 2.224 122 Y HA -0.232 4.340 4.550 0.037 0.000 0.289 122 Y C 2.460 178.358 175.900 -0.003 0.000 1.146 122 Y CA 0.613 58.653 58.100 -0.100 0.000 1.182 122 Y CB -0.810 37.515 38.460 -0.226 0.000 0.983 122 Y HN 0.227 nan 8.280 nan 0.000 0.524 123 D N -0.966 119.521 120.400 0.146 0.000 2.117 123 D HA -0.114 4.548 4.640 0.037 0.000 0.198 123 D C 2.107 178.399 176.300 -0.013 0.000 0.982 123 D CA 2.167 56.200 54.000 0.056 0.000 0.828 123 D CB -0.280 40.536 40.800 0.027 0.000 0.967 123 D HN 0.468 nan 8.370 nan 0.000 0.464 124 T N -3.160 111.354 114.554 -0.068 0.000 3.015 124 T HA 0.104 4.475 4.350 0.037 0.000 0.250 124 T C 0.859 175.070 174.700 -0.816 0.000 1.057 124 T CA -0.093 61.762 62.100 -0.408 0.000 1.066 124 T CB -0.034 68.628 68.868 -0.343 0.000 0.959 124 T HN -0.036 nan 8.240 nan 0.000 0.488 125 F N 1.381 121.419 119.950 0.147 0.000 2.790 125 F HA 0.587 5.135 4.527 0.035 0.000 0.371 125 F C 1.835 177.688 175.800 0.089 0.000 1.293 125 F CA -1.422 56.627 58.000 0.083 0.000 1.205 125 F CB 0.250 39.234 39.000 -0.027 0.000 1.047 125 F HN 0.172 nan 8.300 nan 0.000 0.510 126 G N 0.516 109.476 108.800 0.268 0.000 2.469 126 G HA2 -0.372 3.610 3.960 0.037 0.000 0.220 126 G HA3 -0.372 3.610 3.960 0.037 0.000 0.220 126 G C 1.535 176.572 174.900 0.229 0.000 1.136 126 G CA 1.512 46.792 45.100 0.300 0.000 0.759 126 G HN 0.628 nan 8.290 nan 0.000 0.562 127 Y N -0.350 120.029 120.300 0.133 0.000 2.483 127 Y HA -0.004 4.567 4.550 0.036 0.000 0.291 127 Y C 2.305 178.223 175.900 0.030 0.000 1.143 127 Y CA 0.212 58.355 58.100 0.072 0.000 1.289 127 Y CB -0.999 37.477 38.460 0.026 0.000 0.983 127 Y HN 0.119 nan 8.280 nan 0.000 0.556 128 C N -0.041 118.823 119.300 -0.727 0.000 2.456 128 C HA 0.037 4.519 4.460 0.037 0.000 0.279 128 C C 1.984 176.601 174.990 -0.621 0.000 1.427 128 C CA 0.557 59.124 59.018 -0.752 0.000 1.778 128 C CB -1.600 25.553 27.740 -0.979 0.000 1.842 128 C HN 0.656 nan 8.230 nan 0.000 0.531 129 F N -0.047 119.865 119.950 -0.063 0.000 2.602 129 F HA 0.236 4.785 4.527 0.036 0.000 0.284 129 F C 0.972 176.751 175.800 -0.036 0.000 1.111 129 F CA 0.252 58.235 58.000 -0.027 0.000 1.405 129 F CB 0.233 39.229 39.000 -0.007 0.000 1.121 129 F HN 0.084 nan 8.300 nan 0.000 0.603 130 E N -0.181 120.109 120.200 0.150 0.000 2.304 130 E HA 0.246 4.618 4.350 0.037 0.000 0.277 130 E C -1.148 175.514 176.600 0.103 0.000 0.898 130 E CA -0.459 55.994 56.400 0.089 0.000 0.764 130 E CB 1.604 31.331 29.700 0.045 0.000 1.216 130 E HN -0.163 nan 8.360 nan 0.000 0.419 131 T N 5.989 120.598 114.554 0.093 0.000 2.829 131 T HA 0.154 4.526 4.350 0.037 0.000 0.293 131 T C -1.957 172.796 174.700 0.090 0.000 0.970 131 T CA -0.733 61.434 62.100 0.111 0.000 1.168 131 T CB 0.247 69.170 68.868 0.091 0.000 0.911 131 T HN 0.329 nan 8.240 nan 0.000 0.535 132 P HA 0.264 nan 4.420 nan 0.000 0.276 132 P C -0.231 177.100 177.300 0.052 0.000 1.261 132 P CA -0.618 62.525 63.100 0.072 0.000 0.800 132 P CB 0.542 32.288 31.700 0.078 0.000 1.066 133 V N 0.485 120.419 119.914 0.033 0.000 2.694 133 V HA 0.213 4.355 4.120 0.037 0.000 0.306 133 V C 1.773 177.882 176.094 0.025 0.000 1.054 133 V CA 1.852 64.166 62.300 0.023 0.000 1.161 133 V CB -0.564 31.267 31.823 0.013 0.000 0.916 133 V HN 1.107 nan 8.190 nan 0.000 0.490 134 G N 3.464 112.277 108.800 0.022 0.000 2.159 134 G HA2 -0.227 3.755 3.960 0.037 0.000 0.256 134 G HA3 -0.227 3.755 3.960 0.037 0.000 0.256 134 G C 0.228 175.148 174.900 0.034 0.000 0.977 134 G CA 0.313 45.425 45.100 0.020 0.000 0.652 134 G HN 1.105 nan 8.290 nan 0.000 0.531 135 S N -1.217 114.513 115.700 0.050 0.000 2.566 135 S HA 0.760 5.252 4.470 0.037 0.000 0.298 135 S C 0.892 175.525 174.600 0.055 0.000 1.083 135 S CA 0.537 58.789 58.200 0.087 0.000 0.978 135 S CB 1.913 65.201 63.200 0.147 0.000 1.073 135 S HN 0.502 nan 8.310 nan 0.000 0.491 136 S N 1.916 117.621 115.700 0.008 0.000 2.578 136 S HA 0.272 4.763 4.470 0.037 0.000 0.231 136 S C -0.793 173.750 174.600 -0.095 0.000 0.994 136 S CA -0.261 57.900 58.200 -0.066 0.000 0.956 136 S CB -0.134 62.985 63.200 -0.135 0.000 0.870 136 S HN 0.707 nan 8.310 nan 0.000 0.494 137 Y N 3.247 123.564 120.300 0.030 0.000 2.436 137 Y HA 0.268 4.840 4.550 0.037 0.000 0.336 137 Y C -2.327 173.607 175.900 0.056 0.000 1.049 137 Y CA -2.105 56.023 58.100 0.047 0.000 1.294 137 Y CB -0.157 38.345 38.460 0.071 0.000 1.179 137 Y HN 0.120 nan 8.280 nan 0.000 0.520 138 P HA 0.058 nan 4.420 nan 0.000 0.269 138 P C -2.434 174.936 177.300 0.117 0.000 1.215 138 P CA -1.076 62.089 63.100 0.109 0.000 0.780 138 P CB 0.087 31.828 31.700 0.068 0.000 0.898 139 P HA 0.118 nan 4.420 nan 0.000 0.272 139 P C 0.340 177.634 177.300 -0.009 0.000 1.240 139 P CA 0.159 63.268 63.100 0.016 0.000 0.791 139 P CB 0.343 32.052 31.700 0.015 0.000 0.978 140 I N -2.878 117.639 120.570 -0.088 0.000 4.403 140 I HA 0.304 4.496 4.170 0.037 0.000 0.331 140 I C -0.042 176.017 176.117 -0.096 0.000 1.327 140 I CA 0.078 61.338 61.300 -0.068 0.000 1.175 140 I CB 0.115 38.084 38.000 -0.052 0.000 1.165 140 I HN 0.008 nan 8.210 nan 0.000 0.413 141 L N 0.942 122.050 121.223 -0.192 0.000 2.342 141 L HA 0.593 4.955 4.340 0.037 0.000 0.271 141 L C -0.347 176.536 176.870 0.020 0.000 1.008 141 L CA -0.748 54.001 54.840 -0.151 0.000 0.818 141 L CB 1.993 43.795 42.059 -0.427 0.000 1.296 141 L HN 0.007 nan 8.230 nan 0.000 0.427 142 S N 2.467 118.212 115.700 0.075 0.000 2.596 142 S HA 0.553 5.045 4.470 0.037 0.000 0.318 142 S C -0.641 173.967 174.600 0.014 0.000 1.097 142 S CA -0.593 57.639 58.200 0.054 0.000 1.080 142 S CB 0.972 64.188 63.200 0.027 0.000 0.991 142 S HN 0.491 nan 8.310 nan 0.000 0.471 143 M N 5.850 125.436 119.600 -0.023 0.000 2.188 143 M HA 0.441 4.943 4.480 0.037 0.000 0.357 143 M C -1.045 174.992 176.300 -0.439 0.000 1.204 143 M CA 0.121 55.363 55.300 -0.096 0.000 1.095 143 M CB 0.484 33.084 32.600 0.000 0.000 1.604 143 M HN 0.647 nan 8.290 nan 0.000 0.464 144 H N 2.001 120.863 119.070 -0.346 0.000 2.600 144 H HA 0.274 4.852 4.556 0.036 0.000 0.357 144 H C -1.354 173.794 175.328 -0.300 0.000 1.106 144 H CA -0.883 54.920 56.048 -0.407 0.000 1.193 144 H CB 1.574 30.824 29.762 -0.852 0.000 1.594 144 H HN 0.659 nan 8.280 nan 0.000 0.526 145 D N 2.879 123.225 120.400 -0.090 0.000 2.345 145 D HA 0.285 4.947 4.640 0.037 0.000 0.247 145 D C 0.013 176.250 176.300 -0.105 0.000 1.108 145 D CA -0.302 53.647 54.000 -0.086 0.000 0.894 145 D CB 0.642 41.408 40.800 -0.057 0.000 1.203 145 D HN 0.471 nan 8.370 nan 0.000 0.430 146 I N -0.402 120.091 120.570 -0.128 0.000 2.892 146 I HA 0.907 5.098 4.170 0.037 0.000 0.306 146 I C -1.220 174.869 176.117 -0.047 0.000 1.078 146 I CA -1.251 59.956 61.300 -0.156 0.000 1.032 146 I CB 2.241 40.017 38.000 -0.374 0.000 1.229 146 I HN 0.436 nan 8.210 nan 0.000 0.435 147 A N 3.664 126.486 122.820 0.004 0.000 2.574 147 A HA 0.853 5.195 4.320 0.037 0.000 0.297 147 A C -3.031 174.562 177.584 0.015 0.000 1.062 147 A CA -1.567 50.472 52.037 0.003 0.000 0.686 147 A CB 1.408 20.413 19.000 0.009 0.000 1.285 147 A HN 0.547 nan 8.150 nan 0.000 0.403 148 P HA 0.193 nan 4.420 nan 0.000 0.265 148 P C -0.134 177.168 177.300 0.005 0.000 1.187 148 P CA 0.826 63.901 63.100 -0.041 0.000 0.766 148 P CB 0.244 31.927 31.700 -0.029 0.000 0.820 149 E N -1.557 118.620 120.200 -0.039 0.000 3.628 149 E HA -0.153 4.219 4.350 0.037 0.000 0.309 149 E C -0.642 176.021 176.600 0.104 0.000 0.839 149 E CA 0.864 57.293 56.400 0.049 0.000 1.123 149 E CB -2.181 27.607 29.700 0.147 0.000 1.568 149 E HN 0.471 nan 8.360 nan 0.000 0.440 150 T N 1.862 116.479 114.554 0.105 0.000 2.912 150 T HA 0.399 4.770 4.350 0.037 0.000 0.326 150 T C -2.473 172.362 174.700 0.225 0.000 1.080 150 T CA -1.187 61.003 62.100 0.149 0.000 1.000 150 T CB 1.708 70.657 68.868 0.135 0.000 1.008 150 T HN -0.117 nan 8.240 nan 0.000 0.473 151 P HA 0.394 nan 4.420 nan 0.000 0.269 151 P C -0.794 176.677 177.300 0.285 0.000 1.215 151 P CA -0.415 62.799 63.100 0.190 0.000 0.780 151 P CB 0.292 32.062 31.700 0.117 0.000 0.898 152 F N -1.696 118.322 119.950 0.114 0.000 2.613 152 F HA 0.775 5.324 4.527 0.036 0.000 0.310 152 F C -0.838 175.000 175.800 0.063 0.000 1.085 152 F CA -0.934 57.109 58.000 0.071 0.000 0.945 152 F CB 1.280 40.305 39.000 0.042 0.000 1.298 152 F HN 0.032 nan 8.300 nan 0.000 0.455 153 S N 2.057 117.843 115.700 0.143 0.000 2.513 153 S HA 0.707 5.199 4.470 0.037 0.000 0.299 153 S C -0.872 173.746 174.600 0.030 0.000 1.087 153 S CA -0.643 57.580 58.200 0.038 0.000 1.012 153 S CB 1.604 64.823 63.200 0.033 0.000 1.044 153 S HN 0.579 nan 8.310 nan 0.000 0.485 154 I N 2.891 123.447 120.570 -0.023 0.000 2.354 154 I HA 0.333 4.525 4.170 0.037 0.000 0.292 154 I C -0.097 175.999 176.117 -0.034 0.000 0.989 154 I CA -0.586 60.672 61.300 -0.070 0.000 1.188 154 I CB 1.236 39.128 38.000 -0.181 0.000 1.342 154 I HN 0.436 nan 8.210 nan 0.000 0.457 155 E N 4.485 124.674 120.200 -0.019 0.000 2.283 155 E HA 0.749 5.121 4.350 0.037 0.000 0.271 155 E C 0.114 176.692 176.600 -0.038 0.000 1.031 155 E CA -0.366 56.022 56.400 -0.021 0.000 0.868 155 E CB 2.103 31.802 29.700 -0.002 0.000 1.094 155 E HN 0.833 nan 8.360 nan 0.000 0.401 156 G N -0.634 108.136 108.800 -0.049 0.000 2.490 156 G HA2 0.379 4.361 3.960 0.037 0.000 0.308 156 G HA3 0.379 4.361 3.960 0.037 0.000 0.308 156 G C 0.082 174.943 174.900 -0.066 0.000 1.286 156 G CA -0.080 44.983 45.100 -0.062 0.000 0.825 156 G HN 0.373 nan 8.290 nan 0.000 0.479 157 A N -0.903 121.870 122.820 -0.077 0.000 2.015 157 A HA 0.290 4.632 4.320 0.037 0.000 0.219 157 A C 2.261 179.798 177.584 -0.079 0.000 1.163 157 A CA 2.543 54.539 52.037 -0.068 0.000 0.646 157 A CB -0.610 18.350 19.000 -0.067 0.000 0.806 157 A HN 1.700 nan 8.150 nan 0.000 0.448 158 G N -1.582 107.147 108.800 -0.120 0.000 2.985 158 G HA2 0.462 4.444 3.960 0.037 0.000 0.209 158 G HA3 0.462 4.444 3.960 0.037 0.000 0.209 158 G C 0.830 175.677 174.900 -0.088 0.000 1.165 158 G CA 0.607 45.633 45.100 -0.123 0.000 0.776 158 G HN 1.596 nan 8.290 nan 0.000 0.541 159 G N -1.198 107.558 108.800 -0.073 0.000 2.655 159 G HA2 0.410 4.392 3.960 0.037 0.000 0.680 159 G HA3 0.410 4.392 3.960 0.037 0.000 0.680 159 G C -0.022 174.838 174.900 -0.067 0.000 1.302 159 G CA -0.377 44.690 45.100 -0.056 0.000 0.872 159 G HN 1.240 nan 8.290 nan 0.000 0.540 160 A N -0.511 122.279 122.820 -0.051 0.000 2.388 160 A HA 0.709 5.051 4.320 0.037 0.000 0.257 160 A C 0.494 178.034 177.584 -0.073 0.000 1.095 160 A CA -0.003 52.005 52.037 -0.049 0.000 0.791 160 A CB 0.210 19.195 19.000 -0.026 0.000 1.029 160 A HN 1.181 nan 8.150 nan 0.000 0.489 161 I N 1.986 122.512 120.570 -0.073 0.000 2.355 161 I HA 0.343 4.535 4.170 0.037 0.000 0.288 161 I C 0.425 176.478 176.117 -0.107 0.000 0.999 161 I CA -0.319 60.902 61.300 -0.132 0.000 1.163 161 I CB 1.442 39.352 38.000 -0.149 0.000 1.316 161 I HN 0.748 nan 8.210 nan 0.000 0.454 162 R N 6.061 126.451 120.500 -0.184 0.000 2.229 162 R HA 0.512 4.874 4.340 0.037 0.000 0.328 162 R C -1.554 174.551 176.300 -0.325 0.000 1.009 162 R CA -0.333 55.670 56.100 -0.161 0.000 0.864 162 R CB 0.739 30.983 30.300 -0.093 0.000 1.085 162 R HN 0.319 nan 8.270 nan 0.000 0.453 163 F N 2.224 121.858 119.950 -0.527 0.000 2.443 163 F HA 0.306 4.855 4.527 0.036 0.000 0.335 163 F C 0.097 175.683 175.800 -0.356 0.000 1.104 163 F CA -0.584 57.084 58.000 -0.552 0.000 1.013 163 F CB 2.028 40.295 39.000 -1.222 0.000 1.136 163 F HN 0.441 nan 8.300 nan 0.000 0.470 164 E N 4.978 125.226 120.200 0.079 0.000 2.183 164 E HA 0.255 4.627 4.350 0.037 0.000 0.250 164 E C -2.547 174.112 176.600 0.099 0.000 0.901 164 E CA -2.075 54.388 56.400 0.106 0.000 0.741 164 E CB 1.133 30.930 29.700 0.163 0.000 1.182 164 E HN 0.194 nan 8.360 nan 0.000 0.425 165 P HA 0.229 nan 4.420 nan 0.000 0.277 165 P C -0.899 176.184 177.300 -0.361 0.000 1.240 165 P CA -0.346 62.621 63.100 -0.222 0.000 0.798 165 P CB 0.537 32.269 31.700 0.053 0.000 0.979 166 F N -2.285 117.393 119.950 -0.454 0.000 2.668 166 F HA 0.577 5.125 4.527 0.036 0.000 0.309 166 F C -0.633 175.021 175.800 -0.243 0.000 1.117 166 F CA -1.285 56.488 58.000 -0.377 0.000 0.951 166 F CB 0.495 39.240 39.000 -0.424 0.000 1.323 166 F HN 0.033 nan 8.300 nan 0.000 0.451 167 S N 1.072 116.827 115.700 0.092 0.000 2.565 167 S HA 0.446 4.938 4.470 0.037 0.000 0.276 167 S C -0.694 173.981 174.600 0.124 0.000 1.326 167 S CA -0.544 57.672 58.200 0.027 0.000 1.045 167 S CB 0.744 63.970 63.200 0.043 0.000 0.918 167 S HN 0.589 nan 8.310 nan 0.000 0.505 168 Q N 1.269 121.058 119.800 -0.019 0.000 2.372 168 Q HA 0.498 4.860 4.340 0.037 0.000 0.273 168 Q C -1.267 174.658 176.000 -0.125 0.000 1.078 168 Q CA -0.862 54.916 55.803 -0.041 0.000 0.806 168 Q CB 2.004 30.650 28.738 -0.153 0.000 1.332 168 Q HN 0.405 nan 8.270 nan 0.000 0.435 169 V N 1.770 121.597 119.914 -0.145 0.000 2.498 169 V HA 0.123 4.265 4.120 0.037 0.000 0.279 169 V C -0.486 175.484 176.094 -0.206 0.000 1.048 169 V CA -0.196 62.017 62.300 -0.144 0.000 0.967 169 V CB 0.725 32.486 31.823 -0.105 0.000 0.988 169 V HN 0.673 nan 8.190 nan 0.000 0.473 170 H N 3.341 122.224 119.070 -0.311 0.000 2.448 170 H HA 0.521 5.098 4.556 0.035 0.000 0.237 170 H C 0.516 175.690 175.328 -0.258 0.000 1.391 170 H CA 0.062 55.877 56.048 -0.388 0.000 1.477 170 H CB 0.329 29.797 29.762 -0.491 0.000 1.520 170 H HN 0.900 nan 8.280 nan 0.000 0.502 171 G N 3.729 112.388 108.800 -0.235 0.000 2.602 171 G HA2 -0.431 3.551 3.960 0.037 0.000 0.310 171 G HA3 -0.431 3.551 3.960 0.037 0.000 0.310 171 G C 0.939 175.746 174.900 -0.156 0.000 1.183 171 G CA 0.801 45.778 45.100 -0.206 0.000 0.979 171 G HN 0.640 nan 8.290 nan 0.000 0.545 172 D N 1.257 121.564 120.400 -0.155 0.000 2.340 172 D HA 0.290 4.952 4.640 0.037 0.000 0.220 172 D C 1.301 177.549 176.300 -0.087 0.000 1.039 172 D CA 0.977 54.919 54.000 -0.097 0.000 0.866 172 D CB -0.296 40.462 40.800 -0.070 0.000 0.913 172 D HN 1.152 nan 8.370 nan 0.000 0.523 173 I N -4.183 116.314 120.570 -0.122 0.000 3.239 173 I HA 0.543 4.735 4.170 0.037 0.000 0.314 173 I C -0.790 175.268 176.117 -0.098 0.000 1.126 173 I CA -1.478 59.765 61.300 -0.094 0.000 0.973 173 I CB 2.388 40.336 38.000 -0.086 0.000 1.252 173 I HN -0.245 nan 8.210 nan 0.000 0.463 174 E N 1.767 121.913 120.200 -0.090 0.000 2.216 174 E HA 0.531 4.903 4.350 0.037 0.000 0.279 174 E C -1.059 175.452 176.600 -0.148 0.000 0.997 174 E CA -0.560 55.776 56.400 -0.106 0.000 0.817 174 E CB 1.468 31.119 29.700 -0.083 0.000 1.096 174 E HN 0.800 nan 8.360 nan 0.000 0.393 175 S N 3.826 119.389 115.700 -0.229 0.000 2.638 175 S HA 0.573 5.065 4.470 0.037 0.000 0.302 175 S C -0.406 174.009 174.600 -0.309 0.000 1.096 175 S CA -0.970 57.037 58.200 -0.322 0.000 0.953 175 S CB 0.996 63.808 63.200 -0.647 0.000 1.107 175 S HN 0.495 nan 8.310 nan 0.000 0.503 176 L N 1.352 122.374 121.223 -0.335 0.000 2.309 176 L HA 0.696 5.058 4.340 0.037 0.000 0.282 176 L C 0.806 177.222 176.870 -0.756 0.000 1.036 176 L CA -0.683 53.818 54.840 -0.565 0.000 0.806 176 L CB 1.545 43.248 42.059 -0.594 0.000 1.220 176 L HN 0.986 nan 8.230 nan 0.000 0.429 177 G N 1.371 109.469 108.800 -1.170 0.000 2.491 177 G HA2 0.735 4.717 3.960 0.037 0.000 0.327 177 G HA3 0.735 4.717 3.960 0.037 0.000 0.327 177 G C -1.385 172.432 174.900 -1.805 0.000 1.189 177 G CA -0.316 43.996 45.100 -1.314 0.000 0.956 177 G HN 0.313 nan 8.290 nan 0.000 0.491 178 F N -0.968 118.754 119.950 -0.380 0.000 2.569 178 F HA 0.543 5.091 4.527 0.036 0.000 0.312 178 F C 0.261 176.204 175.800 0.239 0.000 1.109 178 F CA -0.879 57.105 58.000 -0.025 0.000 0.919 178 F CB 2.624 41.733 39.000 0.182 0.000 1.211 178 F HN 0.368 nan 8.300 nan 0.000 0.446 179 R N 2.800 123.560 120.500 0.433 0.000 2.346 179 R HA 0.787 5.149 4.340 0.037 0.000 0.311 179 R C -1.626 174.737 176.300 0.105 0.000 0.983 179 R CA -0.577 55.693 56.100 0.284 0.000 0.880 179 R CB 0.834 31.302 30.300 0.280 0.000 1.100 179 R HN 0.694 nan 8.270 nan 0.000 0.453 180 I N 5.398 125.984 120.570 0.026 0.000 2.495 180 I HA 0.323 4.515 4.170 0.037 0.000 0.277 180 I C 0.814 176.936 176.117 0.008 0.000 1.045 180 I CA 0.077 61.308 61.300 -0.114 0.000 1.135 180 I CB 1.677 39.556 38.000 -0.201 0.000 1.241 180 I HN 1.010 nan 8.210 nan 0.000 0.469 181 G N 4.256 113.048 108.800 -0.013 0.000 2.557 181 G HA2 -0.327 3.655 3.960 0.037 0.000 0.292 181 G HA3 -0.327 3.655 3.960 0.037 0.000 0.292 181 G C 0.694 175.614 174.900 0.034 0.000 1.162 181 G CA 0.473 45.587 45.100 0.022 0.000 0.964 181 G HN 0.571 nan 8.290 nan 0.000 0.541 182 S N -0.105 115.618 115.700 0.039 0.000 2.651 182 S HA 0.578 5.070 4.470 0.037 0.000 0.246 182 S C -0.077 174.522 174.600 -0.003 0.000 1.039 182 S CA 0.531 58.743 58.200 0.019 0.000 1.013 182 S CB -0.063 63.146 63.200 0.014 0.000 0.861 182 S HN 0.925 nan 8.310 nan 0.000 0.485 183 V N 1.978 121.877 119.914 -0.025 0.000 2.459 183 V HA 0.592 4.734 4.120 0.037 0.000 0.295 183 V C -0.317 175.770 176.094 -0.012 0.000 1.029 183 V CA -0.581 61.647 62.300 -0.120 0.000 0.874 183 V CB 1.794 33.300 31.823 -0.528 0.000 0.985 183 V HN 0.152 nan 8.190 nan 0.000 0.438 184 V N 4.765 124.711 119.914 0.052 0.000 2.604 184 V HA 0.440 4.582 4.120 0.037 0.000 0.305 184 V C -1.257 174.997 176.094 0.267 0.000 1.043 184 V CA -0.816 61.595 62.300 0.185 0.000 0.888 184 V CB 1.881 33.789 31.823 0.142 0.000 0.995 184 V HN 0.770 nan 8.190 nan 0.000 0.429 185 Y N 4.028 124.452 120.300 0.206 0.000 2.376 185 Y HA 0.572 5.144 4.550 0.036 0.000 0.326 185 Y C -0.401 175.626 175.900 0.212 0.000 0.970 185 Y CA -0.898 57.324 58.100 0.203 0.000 1.248 185 Y CB 1.367 39.964 38.460 0.229 0.000 1.117 185 Y HN 0.644 nan 8.280 nan 0.000 0.476 186 C N 5.048 124.280 119.300 -0.114 0.000 2.647 186 C HA 0.450 4.932 4.460 0.037 0.000 0.273 186 C C 0.263 175.105 174.990 -0.247 0.000 1.088 186 C CA -0.621 58.366 59.018 -0.052 0.000 1.529 186 C CB -0.258 27.656 27.740 0.290 0.000 1.810 186 C HN 0.894 nan 8.230 nan 0.000 0.422 187 T N 0.616 114.905 114.554 -0.442 0.000 2.940 187 T HA 0.449 4.821 4.350 0.037 0.000 0.288 187 T C -0.477 173.944 174.700 -0.464 0.000 1.033 187 T CA 0.122 62.010 62.100 -0.355 0.000 1.033 187 T CB 0.608 69.327 68.868 -0.249 0.000 1.079 187 T HN 0.725 nan 8.240 nan 0.000 0.496 188 D N 0.045 120.116 120.400 -0.548 0.000 2.812 188 D HA -0.087 4.574 4.640 0.037 0.000 0.237 188 D C -0.964 174.678 176.300 -1.097 0.000 1.162 188 D CA 0.755 54.118 54.000 -1.060 0.000 0.740 188 D CB -0.936 38.978 40.800 -1.475 0.000 1.000 188 D HN 0.360 nan 8.370 nan 0.000 0.416 189 V N 0.330 119.761 119.914 -0.806 0.000 2.733 189 V HA 0.646 4.788 4.120 0.037 0.000 0.306 189 V C 0.658 176.054 176.094 -1.163 0.000 1.084 189 V CA 0.384 62.163 62.300 -0.868 0.000 0.905 189 V CB 2.248 33.550 31.823 -0.867 0.000 1.010 189 V HN 0.291 nan 8.190 nan 0.000 0.424 190 S N 4.551 119.730 115.700 -0.868 0.000 2.526 190 S HA 0.750 5.242 4.470 0.037 0.000 0.220 190 S C 0.366 174.697 174.600 -0.448 0.000 1.017 190 S CA 0.337 58.110 58.200 -0.712 0.000 0.930 190 S CB 0.764 63.795 63.200 -0.283 0.000 0.856 190 S HN 1.980 nan 8.310 nan 0.000 0.497 191 A N 0.635 123.182 122.820 -0.455 0.000 2.594 191 A HA 0.689 5.031 4.320 0.037 0.000 0.296 191 A C -1.873 175.550 177.584 -0.268 0.000 1.061 191 A CA -0.658 51.315 52.037 -0.106 0.000 0.689 191 A CB 0.608 19.641 19.000 0.055 0.000 1.280 191 A HN 0.205 nan 8.150 nan 0.000 0.406 192 F N 2.066 122.032 119.950 0.027 0.000 2.404 192 F HA 0.545 5.094 4.527 0.038 0.000 0.354 192 F C -1.884 173.916 175.800 -0.001 0.000 1.122 192 F CA -2.169 55.763 58.000 -0.112 0.000 1.080 192 F CB 1.237 39.967 39.000 -0.451 0.000 1.131 192 F HN 0.282 nan 8.300 nan 0.000 0.471 193 P HA 0.195 nan 4.420 nan 0.000 0.269 193 P C 0.788 178.166 177.300 0.130 0.000 1.215 193 P CA 0.174 63.361 63.100 0.146 0.000 0.780 193 P CB 0.492 32.260 31.700 0.112 0.000 0.898 194 E N 2.165 122.433 120.200 0.114 0.000 2.130 194 E HA -0.267 4.105 4.350 0.037 0.000 0.196 194 E C 1.650 178.280 176.600 0.049 0.000 0.998 194 E CA 1.692 58.145 56.400 0.088 0.000 0.806 194 E CB -1.162 28.584 29.700 0.077 0.000 0.738 194 E HN 0.725 nan 8.360 nan 0.000 0.459 195 Q N -0.037 119.801 119.800 0.064 0.000 2.436 195 Q HA 0.032 4.394 4.340 0.037 0.000 0.209 195 Q C 1.814 177.872 176.000 0.098 0.000 0.965 195 Q CA 1.609 57.454 55.803 0.069 0.000 0.910 195 Q CB -0.168 28.626 28.738 0.093 0.000 0.980 195 Q HN 0.445 nan 8.270 nan 0.000 0.491 196 S N 0.690 116.434 115.700 0.073 0.000 2.528 196 S HA 0.207 4.699 4.470 0.037 0.000 0.219 196 S C 1.845 176.307 174.600 -0.230 0.000 0.985 196 S CA -0.173 58.049 58.200 0.037 0.000 0.914 196 S CB 0.004 63.236 63.200 0.054 0.000 0.776 196 S HN 0.280 nan 8.310 nan 0.000 0.526 197 L N 2.021 123.117 121.223 -0.212 0.000 2.079 197 L HA -0.226 4.136 4.340 0.037 0.000 0.210 197 L C 2.839 179.516 176.870 -0.322 0.000 1.081 197 L CA 1.502 56.173 54.840 -0.282 0.000 0.752 197 L CB -0.773 41.214 42.059 -0.121 0.000 0.896 197 L HN 0.508 nan 8.230 nan 0.000 0.433 198 Q N -0.453 119.133 119.800 -0.357 0.000 2.234 198 Q HA -0.234 4.128 4.340 0.037 0.000 0.206 198 Q C 1.745 177.416 176.000 -0.549 0.000 0.980 198 Q CA 1.899 57.427 55.803 -0.458 0.000 0.869 198 Q CB -0.503 27.903 28.738 -0.554 0.000 0.912 198 Q HN 0.515 nan 8.270 nan 0.000 0.436 199 Y N 0.912 120.994 120.300 -0.362 0.000 2.490 199 Y HA 0.121 4.693 4.550 0.036 0.000 0.285 199 Y C 2.049 177.679 175.900 -0.450 0.000 1.117 199 Y CA 0.543 58.406 58.100 -0.395 0.000 1.262 199 Y CB 0.180 38.308 38.460 -0.554 0.000 1.043 199 Y HN 0.279 nan 8.280 nan 0.000 0.553 200 I N -2.991 117.310 120.570 -0.449 0.000 3.854 200 I HA 0.338 4.530 4.170 0.037 0.000 0.312 200 I C 0.992 176.957 176.117 -0.253 0.000 1.273 200 I CA -0.190 60.856 61.300 -0.422 0.000 1.298 200 I CB -0.619 36.931 38.000 -0.751 0.000 1.071 200 I HN -0.108 nan 8.210 nan 0.000 0.428 201 K N 1.822 122.092 120.400 -0.218 0.000 2.295 201 K HA 0.181 4.523 4.320 0.037 0.000 0.270 201 K C 0.495 177.042 176.600 -0.089 0.000 1.011 201 K CA 0.416 56.628 56.287 -0.125 0.000 0.953 201 K CB -0.450 31.983 32.500 -0.113 0.000 0.956 201 K HN 0.503 nan 8.250 nan 0.000 0.477 202 D N -1.572 118.796 120.400 -0.054 0.000 2.800 202 D HA -0.139 4.523 4.640 0.037 0.000 0.232 202 D C 0.143 176.424 176.300 -0.033 0.000 1.137 202 D CA 1.248 55.224 54.000 -0.039 0.000 0.718 202 D CB -1.854 38.919 40.800 -0.044 0.000 1.084 202 D HN 1.088 nan 8.370 nan 0.000 0.432 203 A N 0.148 122.951 122.820 -0.029 0.000 2.371 203 A HA 0.302 4.644 4.320 0.037 0.000 0.257 203 A C 1.248 178.820 177.584 -0.020 0.000 1.089 203 A CA -0.201 51.823 52.037 -0.022 0.000 0.794 203 A CB 0.694 19.683 19.000 -0.018 0.000 1.029 203 A HN -0.073 nan 8.150 nan 0.000 0.488 204 D N 0.134 120.520 120.400 -0.023 0.000 2.117 204 D HA 0.012 4.674 4.640 0.037 0.000 0.198 204 D C 0.197 176.455 176.300 -0.071 0.000 0.982 204 D CA 1.653 55.633 54.000 -0.034 0.000 0.828 204 D CB 0.007 40.795 40.800 -0.021 0.000 0.967 204 D HN 0.223 nan 8.370 nan 0.000 0.464 205 V N 1.300 121.160 119.914 -0.090 0.000 2.569 205 V HA 0.270 4.412 4.120 0.037 0.000 0.301 205 V C -0.850 175.208 176.094 -0.059 0.000 1.044 205 V CA -0.995 61.222 62.300 -0.139 0.000 0.874 205 V CB 2.425 34.057 31.823 -0.317 0.000 1.002 205 V HN -0.091 nan 8.190 nan 0.000 0.424 206 L N 6.782 127.991 121.223 -0.023 0.000 2.280 206 L HA 0.656 5.018 4.340 0.037 0.000 0.287 206 L C -0.552 176.352 176.870 0.057 0.000 1.023 206 L CA 0.148 55.007 54.840 0.031 0.000 0.819 206 L CB 0.968 43.048 42.059 0.034 0.000 1.212 206 L HN 0.569 nan 8.230 nan 0.000 0.420 207 I N 6.916 127.556 120.570 0.116 0.000 2.307 207 I HA 0.416 4.608 4.170 0.037 0.000 0.289 207 I C -0.405 175.781 176.117 0.116 0.000 1.021 207 I CA -0.180 61.213 61.300 0.155 0.000 1.224 207 I CB 1.261 39.442 38.000 0.301 0.000 1.376 207 I HN 0.569 nan 8.210 nan 0.000 0.470 208 I N 4.806 125.440 120.570 0.108 0.000 2.533 208 I HA 0.572 4.764 4.170 0.037 0.000 0.290 208 I C 0.370 176.563 176.117 0.127 0.000 1.056 208 I CA -0.483 60.897 61.300 0.134 0.000 1.057 208 I CB 1.751 39.872 38.000 0.202 0.000 1.240 208 I HN 0.601 nan 8.210 nan 0.000 0.423 209 G N 5.543 114.405 108.800 0.103 0.000 2.378 209 G HA2 0.540 4.522 3.960 0.037 0.000 0.255 209 G HA3 0.540 4.522 3.960 0.037 0.000 0.255 209 G C -0.678 174.330 174.900 0.180 0.000 1.270 209 G CA -0.108 45.053 45.100 0.102 0.000 0.876 209 G HN 0.859 nan 8.290 nan 0.000 0.521 210 A N 2.768 125.670 122.820 0.137 0.000 2.499 210 A HA 0.519 4.861 4.320 0.037 0.000 0.280 210 A C 0.498 178.114 177.584 0.054 0.000 1.135 210 A CA -0.556 51.556 52.037 0.125 0.000 0.744 210 A CB 1.312 20.363 19.000 0.085 0.000 1.213 210 A HN 0.818 nan 8.150 nan 0.000 0.434 211 L N 1.931 123.169 121.223 0.026 0.000 2.068 211 L HA 0.183 4.545 4.340 0.037 0.000 0.204 211 L C 0.959 177.824 176.870 -0.009 0.000 1.076 211 L CA 2.417 57.227 54.840 -0.049 0.000 0.753 211 L CB -0.190 41.736 42.059 -0.222 0.000 0.910 211 L HN 0.886 nan 8.230 nan 0.000 0.439 212 Q N -5.105 114.683 119.800 -0.021 0.000 2.854 212 Q HA 0.093 4.455 4.340 0.037 0.000 0.328 212 Q C 0.026 175.972 176.000 -0.090 0.000 0.808 212 Q CA -0.583 55.177 55.803 -0.072 0.000 0.817 212 Q CB 0.257 29.047 28.738 0.087 0.000 1.377 212 Q HN -0.036 nan 8.270 nan 0.000 0.497 213 Y N 0.061 120.418 120.300 0.096 0.000 2.269 213 Y HA 0.199 4.767 4.550 0.030 0.000 0.294 213 Y C 0.817 176.771 175.900 0.091 0.000 1.120 213 Y CA 0.508 58.656 58.100 0.081 0.000 1.159 213 Y CB 0.319 38.815 38.460 0.060 0.000 1.024 213 Y HN 0.139 nan 8.280 nan 0.000 0.532 214 R N 1.402 122.056 120.500 0.257 0.000 2.539 214 R HA 0.217 4.579 4.340 0.037 0.000 0.275 214 R C -2.540 173.872 176.300 0.186 0.000 1.077 214 R CA -2.404 53.811 56.100 0.191 0.000 1.097 214 R CB -0.792 29.610 30.300 0.170 0.000 1.018 214 R HN 0.012 nan 8.270 nan 0.000 0.483 215 P HA -0.022 nan 4.420 nan 0.000 0.267 215 P C -0.397 177.025 177.300 0.204 0.000 1.201 215 P CA 0.664 63.864 63.100 0.166 0.000 0.775 215 P CB 0.428 32.197 31.700 0.115 0.000 0.854 216 H N 2.766 121.900 119.070 0.107 0.000 2.974 216 H HA 0.204 4.780 4.556 0.033 0.000 0.366 216 H C -2.026 173.343 175.328 0.068 0.000 1.155 216 H CA -1.843 54.265 56.048 0.099 0.000 1.186 216 H CB 2.289 32.137 29.762 0.142 0.000 1.799 216 H HN 0.198 nan 8.280 nan 0.000 0.541 217 P HA -0.088 nan 4.420 nan 0.000 0.222 217 P C 0.771 178.082 177.300 0.018 0.000 1.147 217 P CA 1.042 64.105 63.100 -0.062 0.000 0.790 217 P CB 0.375 31.976 31.700 -0.166 0.000 0.780 218 S N -2.882 112.947 115.700 0.215 0.000 2.701 218 S HA 0.150 4.642 4.470 0.037 0.000 0.242 218 S C 0.415 174.802 174.600 -0.354 0.000 1.025 218 S CA -0.580 57.559 58.200 -0.102 0.000 1.016 218 S CB -0.350 62.677 63.200 -0.288 0.000 0.977 218 S HN 0.145 nan 8.310 nan 0.000 0.546 219 H N -0.046 119.047 119.070 0.038 0.000 2.961 219 H HA 0.388 4.967 4.556 0.038 0.000 0.371 219 H C -1.273 174.020 175.328 -0.059 0.000 1.190 219 H CA -0.867 55.082 56.048 -0.166 0.000 1.138 219 H CB 0.885 30.526 29.762 -0.202 0.000 1.816 219 H HN 0.124 nan 8.280 nan 0.000 0.551 220 F N 1.800 121.806 119.950 0.094 0.000 2.572 220 F HA 0.010 4.558 4.527 0.035 0.000 0.370 220 F C 1.609 177.467 175.800 0.097 0.000 1.103 220 F CA -0.278 57.773 58.000 0.086 0.000 1.286 220 F CB 0.352 39.393 39.000 0.068 0.000 1.105 220 F HN 0.401 nan 8.300 nan 0.000 0.583 221 S N 3.193 119.081 115.700 0.313 0.000 2.608 221 S HA 0.142 4.634 4.470 0.037 0.000 0.261 221 S C 1.105 175.798 174.600 0.156 0.000 1.314 221 S CA -0.777 57.543 58.200 0.199 0.000 0.992 221 S CB 0.646 63.955 63.200 0.183 0.000 0.935 221 S HN 0.655 nan 8.310 nan 0.000 0.564 222 L N 1.957 123.233 121.223 0.089 0.000 2.012 222 L HA 0.116 4.478 4.340 0.037 0.000 0.210 222 L C 2.408 179.322 176.870 0.074 0.000 1.073 222 L CA 2.538 57.412 54.840 0.057 0.000 0.748 222 L CB -1.548 40.512 42.059 0.002 0.000 0.891 222 L HN 0.967 nan 8.230 nan 0.000 0.431 223 G N -1.370 107.488 108.800 0.097 0.000 2.422 223 G HA2 -0.251 3.731 3.960 0.037 0.000 0.218 223 G HA3 -0.251 3.731 3.960 0.037 0.000 0.218 223 G C 1.459 176.365 174.900 0.009 0.000 1.146 223 G CA 0.822 45.957 45.100 0.057 0.000 0.769 223 G HN 0.539 nan 8.290 nan 0.000 0.547 224 E N 0.404 120.619 120.200 0.025 0.000 2.072 224 E HA 0.010 4.382 4.350 0.037 0.000 0.191 224 E C 2.940 179.432 176.600 -0.181 0.000 0.985 224 E CA 0.700 57.065 56.400 -0.058 0.000 0.801 224 E CB -0.165 29.577 29.700 0.069 0.000 0.750 224 E HN 0.399 nan 8.360 nan 0.000 0.452 225 A N 1.177 123.935 122.820 -0.103 0.000 1.902 225 A HA -0.171 4.171 4.320 0.037 0.000 0.217 225 A C 2.179 179.761 177.584 -0.004 0.000 1.181 225 A CA 1.093 53.085 52.037 -0.076 0.000 0.623 225 A CB -0.641 18.409 19.000 0.083 0.000 0.818 225 A HN 0.138 nan 8.150 nan 0.000 0.443 226 L N -1.000 120.217 121.223 -0.009 0.000 2.083 226 L HA -0.194 4.168 4.340 0.037 0.000 0.209 226 L C 2.631 179.485 176.870 -0.027 0.000 1.083 226 L CA 1.742 56.576 54.840 -0.010 0.000 0.752 226 L CB -0.523 41.529 42.059 -0.010 0.000 0.899 226 L HN 0.584 nan 8.230 nan 0.000 0.433 227 E N -0.194 119.956 120.200 -0.083 0.000 2.085 227 E HA -0.257 4.115 4.350 0.037 0.000 0.194 227 E C 2.143 178.625 176.600 -0.197 0.000 0.994 227 E CA 1.633 57.931 56.400 -0.171 0.000 0.801 227 E CB -0.177 29.363 29.700 -0.266 0.000 0.743 227 E HN 0.416 nan 8.360 nan 0.000 0.453 228 W N 0.468 121.684 121.300 -0.140 0.000 2.358 228 W HA -0.092 4.589 4.660 0.035 0.000 0.303 228 W C 2.161 178.655 176.519 -0.042 0.000 1.208 228 W CA 0.529 57.819 57.345 -0.092 0.000 1.274 228 W CB -0.080 29.303 29.460 -0.129 0.000 1.138 228 W HN 0.125 nan 8.180 nan 0.000 0.515 229 I N 0.534 121.215 120.570 0.184 0.000 2.226 229 I HA -0.312 3.880 4.170 0.037 0.000 0.245 229 I C 2.795 178.984 176.117 0.119 0.000 1.100 229 I CA 1.925 63.302 61.300 0.128 0.000 1.374 229 I CB -1.141 36.892 38.000 0.055 0.000 1.057 229 I HN 0.158 nan 8.210 nan 0.000 0.413 230 E N 1.378 121.622 120.200 0.073 0.000 2.077 230 E HA -0.281 4.090 4.350 0.037 0.000 0.193 230 E C 2.096 178.713 176.600 0.029 0.000 0.989 230 E CA 1.748 58.178 56.400 0.049 0.000 0.800 230 E CB -0.653 29.049 29.700 0.003 0.000 0.746 230 E HN 0.547 nan 8.360 nan 0.000 0.452 231 K N -0.725 119.685 120.400 0.018 0.000 2.155 231 K HA 0.195 4.537 4.320 0.037 0.000 0.203 231 K C 2.107 178.754 176.600 0.079 0.000 1.052 231 K CA 1.053 57.351 56.287 0.019 0.000 0.948 231 K CB 0.091 32.565 32.500 -0.044 0.000 0.728 231 K HN 0.323 nan 8.250 nan 0.000 0.448 232 L N 0.059 121.355 121.223 0.121 0.000 2.554 232 L HA 0.104 4.466 4.340 0.037 0.000 0.225 232 L C 0.145 177.039 176.870 0.040 0.000 1.104 232 L CA -0.155 54.733 54.840 0.080 0.000 0.866 232 L CB 0.124 42.231 42.059 0.079 0.000 1.047 232 L HN -0.022 nan 8.230 nan 0.000 0.468 233 S N 0.231 115.965 115.700 0.057 0.000 3.559 233 S HA -0.089 4.403 4.470 0.037 0.000 0.369 233 S C -2.042 172.580 174.600 0.037 0.000 0.987 233 S CA -0.122 58.102 58.200 0.041 0.000 1.187 233 S CB -1.613 61.589 63.200 0.003 0.000 0.914 233 S HN 0.322 nan 8.310 nan 0.000 0.480 234 P HA 0.205 nan 4.420 nan 0.000 0.272 234 P C 0.867 178.216 177.300 0.081 0.000 1.223 234 P CA -0.424 62.707 63.100 0.053 0.000 0.784 234 P CB 0.744 32.477 31.700 0.055 0.000 0.923 235 K N 1.239 121.659 120.400 0.033 0.000 2.057 235 K HA -0.026 4.316 4.320 0.037 0.000 0.207 235 K C 0.948 177.601 176.600 0.088 0.000 1.049 235 K CA 1.452 57.754 56.287 0.026 0.000 0.931 235 K CB -0.035 32.459 32.500 -0.011 0.000 0.714 235 K HN 0.491 nan 8.250 nan 0.000 0.440 236 R N -0.845 119.686 120.500 0.051 0.000 2.651 236 R HA 0.552 4.914 4.340 0.037 0.000 0.278 236 R C -1.124 175.165 176.300 -0.018 0.000 1.010 236 R CA -0.594 55.521 56.100 0.025 0.000 0.896 236 R CB 2.271 32.524 30.300 -0.078 0.000 1.211 236 R HN 0.046 nan 8.270 nan 0.000 0.456 237 A N 3.065 125.854 122.820 -0.051 0.000 2.386 237 A HA 0.802 5.144 4.320 0.037 0.000 0.311 237 A C -0.678 176.876 177.584 -0.050 0.000 1.068 237 A CA -0.699 51.307 52.037 -0.051 0.000 0.743 237 A CB 1.155 20.116 19.000 -0.065 0.000 1.258 237 A HN 0.608 nan 8.150 nan 0.000 0.429 238 I N 2.500 123.065 120.570 -0.008 0.000 2.418 238 I HA 0.295 4.487 4.170 0.037 0.000 0.287 238 I C -0.715 175.441 176.117 0.064 0.000 1.008 238 I CA -0.365 60.951 61.300 0.026 0.000 1.104 238 I CB 1.744 39.771 38.000 0.044 0.000 1.264 238 I HN 0.509 nan 8.210 nan 0.000 0.438 239 L N 5.302 126.563 121.223 0.062 0.000 2.349 239 L HA 0.526 4.888 4.340 0.037 0.000 0.275 239 L C 0.344 177.281 176.870 0.112 0.000 1.115 239 L CA 0.093 54.981 54.840 0.080 0.000 0.820 239 L CB 1.283 43.373 42.059 0.051 0.000 1.135 239 L HN 0.601 nan 8.230 nan 0.000 0.445 240 T N -0.246 114.383 114.554 0.126 0.000 2.804 240 T HA 0.279 4.651 4.350 0.037 0.000 0.290 240 T C -0.047 174.761 174.700 0.180 0.000 1.099 240 T CA -0.286 61.906 62.100 0.152 0.000 1.011 240 T CB 0.753 69.734 68.868 0.189 0.000 1.291 240 T HN 0.769 nan 8.240 nan 0.000 0.523 241 H N 0.730 119.834 119.070 0.057 0.000 2.770 241 H HA -0.119 4.458 4.556 0.036 0.000 0.309 241 H C -0.579 174.727 175.328 -0.037 0.000 1.206 241 H CA 0.789 56.841 56.048 0.008 0.000 1.147 241 H CB -1.148 28.613 29.762 -0.001 0.000 1.422 241 H HN 0.480 nan 8.280 nan 0.000 0.420 242 M N 1.300 120.937 119.600 0.062 0.000 2.144 242 M HA 0.157 4.659 4.480 0.037 0.000 0.356 242 M C 0.816 177.160 176.300 0.073 0.000 1.217 242 M CA -0.169 55.166 55.300 0.060 0.000 1.087 242 M CB 1.199 33.840 32.600 0.068 0.000 1.609 242 M HN 0.223 nan 8.290 nan 0.000 0.467 243 H N 1.725 120.763 119.070 -0.053 0.000 2.497 243 H HA 0.261 4.841 4.556 0.039 0.000 0.348 243 H C 0.906 176.227 175.328 -0.012 0.000 1.335 243 H CA -0.564 55.453 56.048 -0.051 0.000 1.395 243 H CB 1.101 30.826 29.762 -0.062 0.000 1.658 243 H HN 0.475 nan 8.280 nan 0.000 0.613 244 V N -0.730 118.919 119.914 -0.441 0.000 2.867 244 V HA 0.007 4.148 4.120 0.037 0.000 0.260 244 V C -1.469 174.548 176.094 -0.128 0.000 1.099 244 V CA 0.997 63.139 62.300 -0.262 0.000 1.122 244 V CB -1.601 30.036 31.823 -0.310 0.000 0.708 244 V HN 0.544 nan 8.190 nan 0.000 0.490 245 P HA 0.099 nan 4.420 nan 0.000 0.229 245 P C 0.439 177.769 177.300 0.049 0.000 1.160 245 P CA 0.933 64.047 63.100 0.023 0.000 0.777 245 P CB -0.032 31.710 31.700 0.071 0.000 0.814 246 L N 0.453 121.656 121.223 -0.034 0.000 2.272 246 L HA 0.309 4.671 4.340 0.037 0.000 0.284 246 L C 0.134 177.041 176.870 0.062 0.000 1.045 246 L CA -0.800 54.002 54.840 -0.063 0.000 0.842 246 L CB 0.564 42.539 42.059 -0.141 0.000 1.224 246 L HN -0.133 nan 8.230 nan 0.000 0.430 247 D N 0.958 121.425 120.400 0.111 0.000 2.264 247 D HA 0.017 4.679 4.640 0.037 0.000 0.250 247 D C 0.805 177.199 176.300 0.157 0.000 1.113 247 D CA -0.205 53.882 54.000 0.146 0.000 0.871 247 D CB 0.992 41.871 40.800 0.132 0.000 1.167 247 D HN 0.346 nan 8.370 nan 0.000 0.447 248 Y N 3.212 123.555 120.300 0.072 0.000 2.053 248 Y HA -0.270 4.300 4.550 0.034 0.000 0.277 248 Y C 2.339 178.271 175.900 0.054 0.000 1.159 248 Y CA 3.133 61.273 58.100 0.068 0.000 1.125 248 Y CB -0.452 38.049 38.460 0.068 0.000 0.969 248 Y HN 0.626 nan 8.280 nan 0.000 0.492 249 E N -0.738 119.577 120.200 0.192 0.000 2.077 249 E HA -0.181 4.191 4.350 0.037 0.000 0.193 249 E C 2.008 178.610 176.600 0.003 0.000 0.989 249 E CA 1.993 58.442 56.400 0.081 0.000 0.800 249 E CB -1.554 28.215 29.700 0.115 0.000 0.746 249 E HN 0.617 nan 8.360 nan 0.000 0.452 250 T N 0.276 114.855 114.554 0.040 0.000 2.708 250 T HA -0.118 4.254 4.350 0.037 0.000 0.266 250 T C 2.183 176.901 174.700 0.030 0.000 1.037 250 T CA 1.572 63.702 62.100 0.049 0.000 1.146 250 T CB -0.303 68.627 68.868 0.103 0.000 0.865 250 T HN 0.270 nan 8.240 nan 0.000 0.435 251 V N 1.602 121.520 119.914 0.007 0.000 2.427 251 V HA -0.127 4.015 4.120 0.037 0.000 0.248 251 V C 2.596 178.629 176.094 -0.102 0.000 1.051 251 V CA 1.142 63.429 62.300 -0.021 0.000 1.048 251 V CB -0.565 31.228 31.823 -0.050 0.000 0.666 251 V HN 0.425 nan 8.190 nan 0.000 0.456 252 M N -0.346 119.133 119.600 -0.201 0.000 2.082 252 M HA -0.201 4.301 4.480 0.037 0.000 0.258 252 M C 2.374 178.600 176.300 -0.124 0.000 1.069 252 M CA 1.930 57.101 55.300 -0.214 0.000 1.102 252 M CB -1.054 31.379 32.600 -0.278 0.000 1.336 252 M HN 0.308 nan 8.290 nan 0.000 0.404 253 R N -0.239 120.213 120.500 -0.081 0.000 2.092 253 R HA -0.127 4.235 4.340 0.037 0.000 0.231 253 R C 1.762 178.025 176.300 -0.062 0.000 1.119 253 R CA 1.117 57.182 56.100 -0.060 0.000 0.970 253 R CB -0.287 29.996 30.300 -0.027 0.000 0.864 253 R HN 0.552 nan 8.270 nan 0.000 0.440 254 E N 0.269 120.448 120.200 -0.036 0.000 2.511 254 E HA -0.039 4.333 4.350 0.037 0.000 0.196 254 E C 0.114 176.694 176.600 -0.033 0.000 1.066 254 E CA 0.617 57.009 56.400 -0.013 0.000 0.871 254 E CB 0.364 30.096 29.700 0.053 0.000 0.863 254 E HN 0.324 nan 8.360 nan 0.000 0.520 255 T N -1.246 113.262 114.554 -0.075 0.000 2.912 255 T HA 0.462 4.834 4.350 0.037 0.000 0.288 255 T C -2.700 171.915 174.700 -0.143 0.000 1.030 255 T CA -2.490 59.555 62.100 -0.092 0.000 1.020 255 T CB 1.787 70.597 68.868 -0.097 0.000 1.056 255 T HN -0.304 nan 8.240 nan 0.000 0.480 256 P HA 0.178 nan 4.420 nan 0.000 0.270 256 P C 0.431 177.666 177.300 -0.109 0.000 1.227 256 P CA -0.168 62.876 63.100 -0.095 0.000 0.788 256 P CB 0.273 32.006 31.700 0.054 0.000 0.926 257 H N -0.432 118.702 119.070 0.107 0.000 2.421 257 H HA -0.156 4.423 4.556 0.037 0.000 0.298 257 H C 1.691 177.078 175.328 0.098 0.000 1.087 257 H CA 1.761 57.859 56.048 0.084 0.000 1.330 257 H CB -0.370 29.440 29.762 0.080 0.000 1.388 257 H HN 0.567 nan 8.280 nan 0.000 0.526 258 H N -0.778 118.347 119.070 0.091 0.000 2.539 258 H HA 0.197 4.776 4.556 0.037 0.000 0.267 258 H C -0.133 175.202 175.328 0.012 0.000 0.982 258 H CA 0.145 56.218 56.048 0.042 0.000 1.146 258 H CB -0.484 29.294 29.762 0.027 0.000 1.382 258 H HN 0.072 nan 8.280 nan 0.000 0.577 259 V N 1.821 121.563 119.914 -0.286 0.000 2.495 259 V HA 0.319 4.460 4.120 0.037 0.000 0.298 259 V C -0.294 175.726 176.094 -0.123 0.000 1.031 259 V CA -0.763 61.384 62.300 -0.255 0.000 0.871 259 V CB 2.229 33.861 31.823 -0.318 0.000 0.988 259 V HN 0.306 nan 8.190 nan 0.000 0.432 260 E N 5.200 125.355 120.200 -0.076 0.000 2.356 260 E HA 0.434 4.806 4.350 0.037 0.000 0.275 260 E C -2.853 173.731 176.600 -0.027 0.000 0.904 260 E CA -2.075 54.290 56.400 -0.058 0.000 0.757 260 E CB 3.007 32.711 29.700 0.006 0.000 1.232 260 E HN 0.399 nan 8.360 nan 0.000 0.442 261 P HA 0.008 nan 4.420 nan 0.000 0.268 261 P C 0.020 177.457 177.300 0.229 0.000 1.205 261 P CA 0.051 63.173 63.100 0.037 0.000 0.771 261 P CB 0.559 32.230 31.700 -0.048 0.000 0.858 262 G N 1.982 110.913 108.800 0.220 0.000 2.651 262 G HA2 0.474 4.456 3.960 0.037 0.000 0.260 262 G HA3 0.474 4.456 3.960 0.037 0.000 0.260 262 G C -1.096 174.027 174.900 0.372 0.000 1.216 262 G CA -0.349 44.877 45.100 0.211 0.000 0.913 262 G HN 0.628 nan 8.290 nan 0.000 0.535 263 Y N -2.433 117.983 120.300 0.194 0.000 2.581 263 Y HA 0.482 5.053 4.550 0.035 0.000 0.337 263 Y C -1.022 174.931 175.900 0.088 0.000 1.108 263 Y CA -1.897 56.266 58.100 0.105 0.000 1.033 263 Y CB 0.760 39.208 38.460 -0.020 0.000 1.318 263 Y HN 0.347 nan 8.280 nan 0.000 0.459 264 D N 1.649 122.169 120.400 0.200 0.000 2.450 264 D HA 0.383 5.045 4.640 0.037 0.000 0.247 264 D C 1.174 177.561 176.300 0.145 0.000 1.162 264 D CA 2.156 56.228 54.000 0.121 0.000 0.879 264 D CB 1.022 41.888 40.800 0.110 0.000 1.163 264 D HN 1.117 nan 8.370 nan 0.000 0.472 265 G N 2.024 110.858 108.800 0.057 0.000 2.175 265 G HA2 -0.283 3.699 3.960 0.037 0.000 0.244 265 G HA3 -0.283 3.699 3.960 0.037 0.000 0.244 265 G C 0.451 175.353 174.900 0.003 0.000 0.982 265 G CA -0.084 45.053 45.100 0.063 0.000 0.641 265 G HN 0.564 nan 8.290 nan 0.000 0.527 266 L N 1.117 122.192 121.223 -0.246 0.000 2.601 266 L HA 0.432 4.793 4.340 0.037 0.000 0.277 266 L C 0.713 177.556 176.870 -0.046 0.000 1.219 266 L CA 0.258 54.862 54.840 -0.393 0.000 0.915 266 L CB 0.285 41.910 42.059 -0.722 0.000 1.160 266 L HN 0.428 nan 8.230 nan 0.000 0.494 267 R N 5.521 126.061 120.500 0.068 0.000 2.621 267 R HA 0.602 4.964 4.340 0.037 0.000 0.284 267 R C -1.687 174.730 176.300 0.195 0.000 0.998 267 R CA -0.622 55.517 56.100 0.064 0.000 0.895 267 R CB 1.435 31.752 30.300 0.027 0.000 1.195 267 R HN 0.572 nan 8.270 nan 0.000 0.450 268 F N -0.199 119.802 119.950 0.086 0.000 2.631 268 F HA 0.572 5.120 4.527 0.036 0.000 0.308 268 F C -1.306 174.574 175.800 0.133 0.000 1.097 268 F CA -1.039 57.016 58.000 0.091 0.000 0.952 268 F CB 1.602 40.648 39.000 0.076 0.000 1.307 268 F HN 0.388 nan 8.300 nan 0.000 0.450 269 E N 1.660 122.011 120.200 0.251 0.000 2.207 269 E HA 0.670 5.041 4.350 0.037 0.000 0.270 269 E C -1.151 175.616 176.600 0.279 0.000 0.927 269 E CA -1.315 55.183 56.400 0.164 0.000 0.799 269 E CB 2.949 32.686 29.700 0.061 0.000 1.172 269 E HN 0.697 nan 8.360 nan 0.000 0.404 270 V N -1.537 118.525 119.914 0.247 0.000 3.040 270 V HA 0.854 4.996 4.120 0.037 0.000 0.312 270 V C -0.237 175.936 176.094 0.133 0.000 1.115 270 V CA -1.170 61.261 62.300 0.219 0.000 0.998 270 V CB 1.495 33.492 31.823 0.290 0.000 1.042 270 V HN 0.789 nan 8.190 nan 0.000 0.433 271 A N 1.667 124.545 122.820 0.096 0.000 2.445 271 A HA 0.667 5.009 4.320 0.037 0.000 0.242 271 A C 0.116 177.735 177.584 0.058 0.000 1.075 271 A CA 0.485 52.559 52.037 0.062 0.000 0.777 271 A CB 0.798 19.825 19.000 0.045 0.000 1.013 271 A HN 2.039 nan 8.150 nan 0.000 0.493 272 V N 0.000 119.936 119.914 0.036 0.000 2.409 272 V HA 0.000 4.142 4.120 0.037 0.000 0.244 272 V CA 0.000 62.312 62.300 0.020 0.000 1.235 272 V CB 0.000 31.824 31.823 0.001 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556