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 3ilf_1_A DATA FIRST_RESID 18 DATA SEQUENCE AQLPSPTNGK KWEKVEQLSD EFDGNSIDTN KWYDYHPFWE GRAPSNFKKG DATA SEQUENCE DAFVSDGFLN LRSTLRKEPS SVQDPFKDIW VDAAAAVSKT KAQPGYYYEA DATA SEQUENCE RFMASSLSMT SSFWFRVGQF SSIDVIEHIG DPSKENRQDD LPYQYHVNTH DATA SEQUENCE YYGKHAGLQP LGTEYKMPGR GRDNFYTYGF WWKSPNELLF YFNGKQVMRI DATA SEQUENCE VPRVPLDEEL RMIFDTEVFP FATAGVANIG LPKPENLRDN SKNTMKVDWV DATA SEQUENCE RVYKLVD 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.559 177.584 -0.041 0.000 1.274 18 A CA 0.000 52.103 52.037 0.110 0.000 0.836 18 A CB 0.000 19.165 19.000 0.275 0.000 0.831 19 Q N 0.664 120.426 119.800 -0.064 0.000 2.259 19 Q HA 0.604 4.939 4.340 -0.007 0.000 0.249 19 Q C -0.701 175.109 176.000 -0.316 0.000 0.914 19 Q CA -0.147 55.557 55.803 -0.164 0.000 0.904 19 Q CB 1.141 29.820 28.738 -0.098 0.000 1.213 19 Q HN 0.653 nan 8.270 nan 0.000 0.428 20 L N 3.361 124.270 121.223 -0.524 0.000 2.399 20 L HA 0.478 4.814 4.340 -0.007 0.000 0.265 20 L C -1.914 174.538 176.870 -0.697 0.000 1.089 20 L CA -2.112 52.139 54.840 -0.982 0.000 0.802 20 L CB 0.508 41.749 42.059 -1.362 0.000 1.180 20 L HN 0.410 nan 8.230 nan 0.000 0.454 21 P HA 0.033 nan 4.420 nan 0.000 0.270 21 P C -0.735 176.552 177.300 -0.022 0.000 1.227 21 P CA -0.195 62.714 63.100 -0.319 0.000 0.788 21 P CB 0.436 31.907 31.700 -0.381 0.000 0.926 22 S N 2.617 118.368 115.700 0.084 0.000 2.531 22 S HA 0.210 4.676 4.470 -0.007 0.000 0.279 22 S C -1.935 172.704 174.600 0.065 0.000 1.305 22 S CA -0.642 57.605 58.200 0.078 0.000 1.058 22 S CB -0.531 62.712 63.200 0.072 0.000 0.899 22 S HN 0.382 nan 8.310 nan 0.000 0.493 23 P HA 0.129 nan 4.420 nan 0.000 0.275 23 P C -0.579 176.614 177.300 -0.178 0.000 1.227 23 P CA -0.415 62.399 63.100 -0.477 0.000 0.781 23 P CB 0.202 31.421 31.700 -0.801 0.000 0.906 24 T N 2.984 117.485 114.554 -0.088 0.000 2.888 24 T HA 0.040 4.386 4.350 -0.007 0.000 0.301 24 T C 0.707 175.372 174.700 -0.059 0.000 1.001 24 T CA 0.007 62.120 62.100 0.021 0.000 1.147 24 T CB -0.671 68.245 68.868 0.079 0.000 0.931 24 T HN 0.457 nan 8.240 nan 0.000 0.541 25 N N 1.520 120.201 118.700 -0.032 0.000 2.735 25 N HA -0.201 4.535 4.740 -0.007 0.000 0.248 25 N C 1.065 176.537 175.510 -0.063 0.000 1.083 25 N CA 1.436 54.461 53.050 -0.040 0.000 0.703 25 N CB -1.525 36.942 38.487 -0.034 0.000 1.005 25 N HN 1.284 nan 8.380 nan 0.000 0.550 26 G N -1.548 107.206 108.800 -0.077 0.000 2.155 26 G HA2 -0.375 3.580 3.960 -0.007 0.000 0.257 26 G HA3 -0.375 3.580 3.960 -0.007 0.000 0.257 26 G C 0.259 175.092 174.900 -0.112 0.000 0.983 26 G CA 0.916 45.967 45.100 -0.082 0.000 0.676 26 G HN 0.531 nan 8.290 nan 0.000 0.528 27 K N -0.347 119.958 120.400 -0.159 0.000 2.102 27 K HA 0.588 4.903 4.320 -0.007 0.000 0.244 27 K C 0.270 176.706 176.600 -0.273 0.000 1.021 27 K CA -0.100 56.066 56.287 -0.203 0.000 0.913 27 K CB 0.756 33.112 32.500 -0.239 0.000 1.062 27 K HN 0.155 nan 8.250 nan 0.000 0.485 28 K N -0.012 120.232 120.400 -0.260 0.000 2.340 28 K HA 0.308 4.624 4.320 -0.007 0.000 0.244 28 K C -1.267 175.185 176.600 -0.248 0.000 0.973 28 K CA -0.567 55.577 56.287 -0.237 0.000 0.828 28 K CB 1.128 33.565 32.500 -0.105 0.000 1.226 28 K HN 0.393 nan 8.250 nan 0.000 0.437 29 W N 1.486 122.699 121.300 -0.146 0.000 2.315 29 W HA 0.257 4.911 4.660 -0.010 0.000 0.316 29 W C 0.199 176.703 176.519 -0.026 0.000 1.211 29 W CA -0.025 57.236 57.345 -0.140 0.000 1.201 29 W CB 0.947 30.205 29.460 -0.337 0.000 1.184 29 W HN 0.434 nan 8.180 nan 0.000 0.544 30 E N 3.622 124.010 120.200 0.314 0.000 2.234 30 E HA 0.197 4.543 4.350 -0.007 0.000 0.266 30 E C -0.819 175.869 176.600 0.145 0.000 0.877 30 E CA -0.928 55.584 56.400 0.186 0.000 0.758 30 E CB 1.201 30.933 29.700 0.054 0.000 1.170 30 E HN 0.328 nan 8.360 nan 0.000 0.415 31 K N 2.830 123.239 120.400 0.015 0.000 2.448 31 K HA 0.095 4.411 4.320 -0.007 0.000 0.278 31 K C -0.773 175.639 176.600 -0.314 0.000 1.009 31 K CA -0.247 55.802 56.287 -0.396 0.000 0.995 31 K CB 0.684 32.946 32.500 -0.397 0.000 0.917 31 K HN 0.285 nan 8.250 nan 0.000 0.481 32 V N 6.164 125.829 119.914 -0.415 0.000 2.322 32 V HA 0.017 4.133 4.120 -0.007 0.000 0.258 32 V C 1.035 176.979 176.094 -0.249 0.000 1.074 32 V CA -0.245 61.857 62.300 -0.331 0.000 0.909 32 V CB 0.722 32.269 31.823 -0.460 0.000 1.090 32 V HN 0.873 nan 8.190 nan 0.000 0.486 33 E N 3.063 123.147 120.200 -0.193 0.000 2.118 33 E HA -0.246 4.100 4.350 -0.007 0.000 0.195 33 E C 1.746 178.257 176.600 -0.149 0.000 0.992 33 E CA 1.296 57.598 56.400 -0.163 0.000 0.804 33 E CB 0.167 29.788 29.700 -0.130 0.000 0.741 33 E HN 0.781 nan 8.360 nan 0.000 0.458 34 Q N -0.113 119.601 119.800 -0.144 0.000 2.436 34 Q HA 0.056 4.392 4.340 -0.007 0.000 0.209 34 Q C 1.624 177.491 176.000 -0.222 0.000 0.965 34 Q CA 0.518 56.213 55.803 -0.179 0.000 0.910 34 Q CB 0.090 28.743 28.738 -0.142 0.000 0.980 34 Q HN 0.214 nan 8.270 nan 0.000 0.491 35 L N -0.508 120.652 121.223 -0.105 0.000 2.769 35 L HA 0.296 4.631 4.340 -0.007 0.000 0.240 35 L C -0.272 176.713 176.870 0.192 0.000 1.163 35 L CA -0.241 54.622 54.840 0.040 0.000 0.962 35 L CB 0.681 42.860 42.059 0.199 0.000 1.258 35 L HN -0.079 nan 8.230 nan 0.000 0.513 36 S N -0.517 115.219 115.700 0.061 0.000 2.542 36 S HA 0.620 5.085 4.470 -0.007 0.000 0.293 36 S C -1.109 173.510 174.600 0.031 0.000 1.089 36 S CA -0.597 57.638 58.200 0.059 0.000 0.961 36 S CB 2.640 65.756 63.200 -0.141 0.000 1.062 36 S HN 0.035 nan 8.310 nan 0.000 0.483 37 D N 0.266 120.610 120.400 -0.093 0.000 2.836 37 D HA 0.200 4.835 4.640 -0.007 0.000 0.215 37 D C -0.293 175.664 176.300 -0.572 0.000 1.255 37 D CA -0.328 53.438 54.000 -0.390 0.000 0.822 37 D CB 1.598 42.042 40.800 -0.593 0.000 1.656 37 D HN 0.338 nan 8.370 nan 0.000 0.511 38 E N 1.842 121.836 120.200 -0.344 0.000 2.442 38 E HA 0.060 4.405 4.350 -0.007 0.000 0.195 38 E C 0.307 176.890 176.600 -0.027 0.000 1.030 38 E CA 0.062 56.384 56.400 -0.130 0.000 0.869 38 E CB 0.126 29.771 29.700 -0.092 0.000 0.857 38 E HN 0.498 nan 8.360 nan 0.000 0.505 39 F N 0.617 120.588 119.950 0.035 0.000 3.091 39 F HA -0.217 4.305 4.527 -0.009 0.000 0.288 39 F C 0.386 176.153 175.800 -0.056 0.000 0.907 39 F CA 0.582 58.571 58.000 -0.018 0.000 1.028 39 F CB -2.022 36.934 39.000 -0.074 0.000 1.022 39 F HN 0.003 nan 8.300 nan 0.000 0.665 40 D N -0.544 119.901 120.400 0.074 0.000 2.368 40 D HA 0.250 4.885 4.640 -0.007 0.000 0.218 40 D C 1.543 177.854 176.300 0.019 0.000 1.112 40 D CA 0.927 54.929 54.000 0.003 0.000 0.834 40 D CB 0.100 40.877 40.800 -0.037 0.000 0.953 40 D HN 0.456 nan 8.370 nan 0.000 0.505 41 G N 0.689 109.526 108.800 0.062 0.000 2.543 41 G HA2 0.147 4.103 3.960 -0.007 0.000 0.267 41 G HA3 0.147 4.103 3.960 -0.007 0.000 0.267 41 G C 0.916 175.857 174.900 0.067 0.000 1.406 41 G CA -0.382 44.752 45.100 0.057 0.000 1.048 41 G HN 0.194 nan 8.290 nan 0.000 0.548 42 N N -1.944 116.796 118.700 0.066 0.000 2.416 42 N HA 0.116 4.852 4.740 -0.007 0.000 0.177 42 N C 0.649 176.216 175.510 0.095 0.000 1.036 42 N CA 0.929 54.020 53.050 0.069 0.000 0.901 42 N CB 0.267 38.785 38.487 0.052 0.000 0.976 42 N HN 0.525 nan 8.380 nan 0.000 0.444 43 S N -1.236 114.530 115.700 0.109 0.000 2.643 43 S HA 0.324 4.790 4.470 -0.007 0.000 0.270 43 S C -0.853 173.843 174.600 0.160 0.000 1.166 43 S CA -1.187 57.092 58.200 0.132 0.000 0.815 43 S CB 0.784 64.050 63.200 0.110 0.000 1.139 43 S HN 0.133 nan 8.310 nan 0.000 0.472 44 I N 1.612 122.289 120.570 0.179 0.000 2.634 44 I HA 0.145 4.311 4.170 -0.007 0.000 0.284 44 I C -0.322 175.951 176.117 0.260 0.000 1.124 44 I CA 0.099 61.545 61.300 0.243 0.000 1.417 44 I CB 0.479 38.609 38.000 0.216 0.000 1.396 44 I HN 0.771 nan 8.210 nan 0.000 0.571 45 D N 5.428 126.044 120.400 0.360 0.000 2.383 45 D HA -0.019 4.616 4.640 -0.007 0.000 0.245 45 D C 1.205 177.606 176.300 0.168 0.000 1.263 45 D CA -0.058 54.083 54.000 0.235 0.000 0.936 45 D CB 0.831 41.758 40.800 0.212 0.000 1.053 45 D HN 0.646 nan 8.370 nan 0.000 0.507 46 T N 0.901 115.511 114.554 0.094 0.000 3.113 46 T HA -0.074 4.272 4.350 -0.007 0.000 0.263 46 T C 1.298 175.947 174.700 -0.085 0.000 1.143 46 T CA 0.209 62.326 62.100 0.029 0.000 1.090 46 T CB 0.015 68.909 68.868 0.044 0.000 0.922 46 T HN 0.164 nan 8.240 nan 0.000 0.521 47 N N 1.706 120.353 118.700 -0.088 0.000 2.244 47 N HA 0.032 4.768 4.740 -0.007 0.000 0.183 47 N C 1.678 177.024 175.510 -0.273 0.000 1.016 47 N CA 1.004 53.965 53.050 -0.148 0.000 0.866 47 N CB -0.013 38.403 38.487 -0.118 0.000 0.980 47 N HN 0.583 nan 8.380 nan 0.000 0.430 48 K N -1.462 118.705 120.400 -0.389 0.000 2.350 48 K HA 0.113 4.428 4.320 -0.007 0.000 0.196 48 K C -0.193 175.844 176.600 -0.939 0.000 1.084 48 K CA 0.326 56.137 56.287 -0.794 0.000 0.967 48 K CB 0.534 32.328 32.500 -1.177 0.000 0.950 48 K HN 0.054 nan 8.250 nan 0.000 0.512 49 W N 0.163 121.411 121.300 -0.086 0.000 2.819 49 W HA 0.376 5.031 4.660 -0.009 0.000 0.337 49 W C -0.817 175.571 176.519 -0.219 0.000 1.077 49 W CA -1.092 56.206 57.345 -0.079 0.000 1.226 49 W CB 0.630 30.136 29.460 0.077 0.000 1.419 49 W HN -0.177 nan 8.180 nan 0.000 0.502 50 Y N 2.280 122.671 120.300 0.151 0.000 2.319 50 Y HA 0.071 4.617 4.550 -0.008 0.000 0.328 50 Y C 1.349 177.255 175.900 0.009 0.000 1.133 50 Y CA -0.416 57.646 58.100 -0.064 0.000 1.265 50 Y CB 0.661 38.812 38.460 -0.516 0.000 1.218 50 Y HN 0.398 nan 8.280 nan 0.000 0.508 51 D N 2.038 122.609 120.400 0.285 0.000 2.538 51 D HA 0.076 4.711 4.640 -0.007 0.000 0.234 51 D C -0.668 175.826 176.300 0.323 0.000 1.191 51 D CA 0.020 54.168 54.000 0.246 0.000 0.828 51 D CB -0.890 40.052 40.800 0.236 0.000 0.981 51 D HN 0.567 nan 8.370 nan 0.000 0.490 52 Y N -3.541 116.801 120.300 0.071 0.000 2.914 52 Y HA 0.500 5.046 4.550 -0.007 0.000 0.327 52 Y C -1.324 174.530 175.900 -0.078 0.000 1.440 52 Y CA -1.562 56.537 58.100 -0.001 0.000 1.086 52 Y CB 0.793 39.276 38.460 0.039 0.000 1.544 52 Y HN -0.105 nan 8.280 nan 0.000 0.442 53 H N 1.994 120.945 119.070 -0.198 0.000 2.673 53 H HA 0.424 4.974 4.556 -0.010 0.000 0.293 53 H C -2.468 172.702 175.328 -0.263 0.000 1.065 53 H CA -3.007 52.867 56.048 -0.289 0.000 1.236 53 H CB 1.891 31.535 29.762 -0.198 0.000 1.389 53 H HN 0.444 nan 8.280 nan 0.000 0.481 54 P HA -0.000 nan 4.420 nan 0.000 0.237 54 P C 0.207 177.095 177.300 -0.686 0.000 1.178 54 P CA 0.793 63.402 63.100 -0.820 0.000 0.766 54 P CB 0.048 30.647 31.700 -1.835 0.000 0.876 55 F N -4.243 115.895 119.950 0.314 0.000 2.682 55 F HA 0.384 4.911 4.527 0.001 0.000 0.308 55 F C 0.362 176.280 175.800 0.196 0.000 1.093 55 F CA -0.455 57.681 58.000 0.227 0.000 1.244 55 F CB 0.138 39.284 39.000 0.243 0.000 1.052 55 F HN -0.119 nan 8.300 nan 0.000 0.573 56 W N 1.116 122.393 121.300 -0.039 0.000 3.707 56 W HA 0.353 5.014 4.660 0.002 0.000 0.294 56 W C 0.173 176.712 176.519 0.034 0.000 1.248 56 W CA -1.546 55.724 57.345 -0.125 0.000 1.217 56 W CB 1.028 30.239 29.460 -0.414 0.000 1.306 56 W HN -0.082 nan 8.180 nan 0.000 0.532 57 E N 2.799 122.897 120.200 -0.169 0.000 2.299 57 E HA 0.336 4.682 4.350 -0.007 0.000 0.193 57 E C 0.956 176.997 176.600 -0.931 0.000 0.998 57 E CA 1.156 57.366 56.400 -0.316 0.000 0.851 57 E CB 0.329 29.895 29.700 -0.223 0.000 0.795 57 E HN 0.676 nan 8.360 nan 0.000 0.492 58 G N 1.137 108.769 108.800 -1.946 0.000 2.408 58 G HA2 -0.161 3.794 3.960 -0.007 0.000 0.682 58 G HA3 -0.161 3.794 3.960 -0.007 0.000 0.682 58 G C -1.214 172.779 174.900 -1.512 0.000 1.303 58 G CA -0.837 42.721 45.100 -2.570 0.000 0.966 58 G HN 0.087 nan 8.290 nan 0.000 0.560 59 R N 0.556 120.390 120.500 -1.110 0.000 2.204 59 R HA 0.626 4.961 4.340 -0.007 0.000 0.341 59 R C 0.861 176.859 176.300 -0.504 0.000 1.035 59 R CA 0.192 55.976 56.100 -0.526 0.000 0.887 59 R CB 0.334 30.327 30.300 -0.512 0.000 1.114 59 R HN 1.483 nan 8.270 nan 0.000 0.473 60 A N 5.830 128.436 122.820 -0.358 0.000 2.587 60 A HA 0.097 4.412 4.320 -0.007 0.000 0.235 60 A C -1.694 175.713 177.584 -0.294 0.000 1.044 60 A CA -0.794 51.071 52.037 -0.287 0.000 0.754 60 A CB 0.089 18.993 19.000 -0.160 0.000 0.968 60 A HN 0.714 nan 8.150 nan 0.000 0.509 61 P HA 0.072 nan 4.420 nan 0.000 0.258 61 P C -0.072 176.931 177.300 -0.495 0.000 1.416 61 P CA 0.193 63.122 63.100 -0.284 0.000 0.927 61 P CB -0.243 31.360 31.700 -0.161 0.000 1.444 62 S N -0.494 114.893 115.700 -0.522 0.000 2.608 62 S HA 0.497 4.963 4.470 -0.007 0.000 0.291 62 S C -0.272 173.974 174.600 -0.589 0.000 1.146 62 S CA -0.721 57.145 58.200 -0.557 0.000 1.043 62 S CB 1.332 64.201 63.200 -0.552 0.000 1.037 62 S HN 0.001 nan 8.310 nan 0.000 0.520 63 N N -0.112 118.263 118.700 -0.542 0.000 2.242 63 N HA 0.467 5.203 4.740 -0.007 0.000 0.292 63 N C -1.484 173.716 175.510 -0.515 0.000 1.125 63 N CA -0.789 51.872 53.050 -0.648 0.000 0.783 63 N CB 1.090 39.347 38.487 -0.384 0.000 1.558 63 N HN 0.473 nan 8.380 nan 0.000 0.472 64 F N 1.486 121.294 119.950 -0.237 0.000 2.529 64 F HA 0.147 4.668 4.527 -0.010 0.000 0.365 64 F C 0.998 176.758 175.800 -0.067 0.000 1.102 64 F CA -0.029 57.900 58.000 -0.118 0.000 1.271 64 F CB 0.249 39.223 39.000 -0.043 0.000 1.120 64 F HN 0.165 nan 8.300 nan 0.000 0.579 65 K N 3.658 124.149 120.400 0.152 0.000 2.274 65 K HA 0.241 4.557 4.320 -0.007 0.000 0.262 65 K C -0.361 176.305 176.600 0.111 0.000 0.961 65 K CA -0.861 55.471 56.287 0.076 0.000 0.833 65 K CB 0.952 33.466 32.500 0.023 0.000 1.102 65 K HN 0.615 nan 8.250 nan 0.000 0.436 66 K N 2.438 122.884 120.400 0.076 0.000 2.511 66 K HA -0.042 4.274 4.320 -0.007 0.000 0.280 66 K C 0.629 177.279 176.600 0.083 0.000 1.008 66 K CA 1.726 58.064 56.287 0.085 0.000 1.050 66 K CB 0.098 32.547 32.500 -0.085 0.000 0.889 66 K HN 0.907 nan 8.250 nan 0.000 0.484 67 G N 3.692 112.575 108.800 0.138 0.000 2.199 67 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.254 67 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.254 67 G C 0.516 175.519 174.900 0.172 0.000 0.982 67 G CA 0.414 45.592 45.100 0.130 0.000 0.632 67 G HN 0.793 nan 8.290 nan 0.000 0.529 68 D N 0.806 121.301 120.400 0.158 0.000 2.312 68 D HA 0.377 5.013 4.640 -0.007 0.000 0.211 68 D C 1.609 178.052 176.300 0.239 0.000 0.964 68 D CA 1.326 55.445 54.000 0.198 0.000 0.877 68 D CB -0.009 40.863 40.800 0.119 0.000 0.924 68 D HN 0.896 nan 8.370 nan 0.000 0.515 69 A N 0.491 123.405 122.820 0.156 0.000 2.260 69 A HA 0.557 4.873 4.320 -0.007 0.000 0.308 69 A C -0.606 177.054 177.584 0.126 0.000 1.254 69 A CA -0.538 51.508 52.037 0.015 0.000 0.874 69 A CB -0.236 18.729 19.000 -0.059 0.000 1.153 69 A HN 0.155 nan 8.150 nan 0.000 0.527 70 F N 0.514 120.400 119.950 -0.106 0.000 2.654 70 F HA 0.647 5.169 4.527 -0.008 0.000 0.308 70 F C -1.183 174.559 175.800 -0.097 0.000 1.108 70 F CA -1.304 56.656 58.000 -0.066 0.000 0.957 70 F CB 1.090 40.074 39.000 -0.025 0.000 1.309 70 F HN 0.213 nan 8.300 nan 0.000 0.446 71 V N 2.385 122.350 119.914 0.086 0.000 2.407 71 V HA 0.700 4.816 4.120 -0.007 0.000 0.278 71 V C -0.273 175.917 176.094 0.160 0.000 1.037 71 V CA 0.010 62.318 62.300 0.013 0.000 0.900 71 V CB 0.960 32.838 31.823 0.092 0.000 0.983 71 V HN 0.935 nan 8.190 nan 0.000 0.459 72 S N 2.913 118.676 115.700 0.105 0.000 2.556 72 S HA 0.450 4.915 4.470 -0.007 0.000 0.280 72 S C -0.552 174.123 174.600 0.125 0.000 1.141 72 S CA -0.421 57.885 58.200 0.175 0.000 0.883 72 S CB 1.338 64.758 63.200 0.367 0.000 1.103 72 S HN 0.835 nan 8.310 nan 0.000 0.453 73 D N 1.859 122.303 120.400 0.073 0.000 3.076 73 D HA -0.138 4.497 4.640 -0.007 0.000 0.218 73 D C 0.776 176.910 176.300 -0.276 0.000 1.156 73 D CA 2.800 56.812 54.000 0.020 0.000 0.921 73 D CB -1.374 39.547 40.800 0.201 0.000 1.113 73 D HN 1.695 nan 8.370 nan 0.000 0.418 74 G N -1.946 106.679 108.800 -0.292 0.000 2.141 74 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.231 74 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.231 74 G C 0.045 174.582 174.900 -0.604 0.000 0.984 74 G CA 0.041 44.847 45.100 -0.489 0.000 0.660 74 G HN 0.371 nan 8.290 nan 0.000 0.525 75 F N -1.118 118.816 119.950 -0.027 0.000 2.588 75 F HA 0.721 5.243 4.527 -0.008 0.000 0.314 75 F C 0.033 175.627 175.800 -0.343 0.000 1.069 75 F CA -1.498 56.424 58.000 -0.131 0.000 0.931 75 F CB 1.635 40.537 39.000 -0.163 0.000 1.260 75 F HN 0.047 nan 8.300 nan 0.000 0.465 76 L N 3.769 124.669 121.223 -0.539 0.000 2.278 76 L HA 0.413 4.748 4.340 -0.007 0.000 0.287 76 L C -0.588 175.869 176.870 -0.688 0.000 1.072 76 L CA -0.097 54.155 54.840 -0.980 0.000 0.819 76 L CB -0.148 40.746 42.059 -1.942 0.000 1.176 76 L HN 0.414 nan 8.230 nan 0.000 0.435 77 N N 6.075 124.335 118.700 -0.733 0.000 2.426 77 N HA 0.356 5.091 4.740 -0.007 0.000 0.275 77 N C -1.181 173.934 175.510 -0.658 0.000 1.019 77 N CA -0.305 52.278 53.050 -0.780 0.000 0.941 77 N CB 1.826 39.526 38.487 -1.311 0.000 1.123 77 N HN 0.493 nan 8.380 nan 0.000 0.486 78 L N 2.448 123.414 121.223 -0.428 0.000 2.324 78 L HA 0.382 4.717 4.340 -0.007 0.000 0.274 78 L C 0.514 177.298 176.870 -0.144 0.000 1.012 78 L CA -0.344 54.342 54.840 -0.256 0.000 0.859 78 L CB 0.967 42.884 42.059 -0.236 0.000 1.224 78 L HN 0.280 nan 8.230 nan 0.000 0.429 79 R N 1.676 122.153 120.500 -0.038 0.000 2.474 79 R HA 0.709 5.044 4.340 -0.007 0.000 0.295 79 R C -0.844 175.470 176.300 0.024 0.000 0.980 79 R CA -0.284 55.830 56.100 0.024 0.000 0.934 79 R CB 1.277 31.684 30.300 0.178 0.000 1.101 79 R HN 0.532 nan 8.270 nan 0.000 0.469 80 S N 1.929 117.624 115.700 -0.008 0.000 2.473 80 S HA 0.429 4.894 4.470 -0.007 0.000 0.307 80 S C -0.654 173.924 174.600 -0.036 0.000 1.094 80 S CA -0.733 57.446 58.200 -0.035 0.000 1.070 80 S CB 1.855 65.014 63.200 -0.068 0.000 1.019 80 S HN 0.764 nan 8.310 nan 0.000 0.480 81 T N -0.353 114.174 114.554 -0.044 0.000 2.888 81 T HA 0.692 5.038 4.350 -0.007 0.000 0.288 81 T C -0.755 173.921 174.700 -0.040 0.000 1.063 81 T CA -0.899 61.185 62.100 -0.027 0.000 1.010 81 T CB 0.849 69.712 68.868 -0.008 0.000 1.214 81 T HN 0.303 nan 8.240 nan 0.000 0.533 82 L N 1.510 122.736 121.223 0.005 0.000 2.278 82 L HA 0.524 4.859 4.340 -0.007 0.000 0.287 82 L C 1.507 178.405 176.870 0.046 0.000 1.072 82 L CA -0.369 54.505 54.840 0.056 0.000 0.819 82 L CB 0.640 42.758 42.059 0.098 0.000 1.176 82 L HN 0.829 nan 8.230 nan 0.000 0.435 83 R N 3.346 123.872 120.500 0.044 0.000 2.062 83 R HA 0.155 4.491 4.340 -0.007 0.000 0.226 83 R C -0.122 176.224 176.300 0.077 0.000 1.125 83 R CA 1.124 57.247 56.100 0.037 0.000 0.966 83 R CB 0.346 30.645 30.300 -0.002 0.000 0.861 83 R HN 0.591 nan 8.270 nan 0.000 0.433 84 K N 0.289 120.783 120.400 0.157 0.000 2.508 84 K HA 0.204 4.520 4.320 -0.007 0.000 0.260 84 K C -1.276 175.400 176.600 0.127 0.000 0.949 84 K CA -0.890 55.470 56.287 0.120 0.000 0.834 84 K CB 2.003 34.570 32.500 0.112 0.000 1.365 84 K HN -0.058 nan 8.250 nan 0.000 0.437 85 E N 2.903 123.106 120.200 0.005 0.000 2.414 85 E HA -0.011 4.335 4.350 -0.007 0.000 0.263 85 E C -1.699 174.713 176.600 -0.313 0.000 1.000 85 E CA -1.367 54.971 56.400 -0.104 0.000 0.914 85 E CB 0.490 30.126 29.700 -0.106 0.000 0.948 85 E HN 0.322 nan 8.360 nan 0.000 0.444 86 P HA -0.120 nan 4.420 nan 0.000 0.221 86 P C 1.056 177.984 177.300 -0.620 0.000 1.150 86 P CA 0.963 63.341 63.100 -1.204 0.000 0.800 86 P CB 0.219 30.739 31.700 -1.968 0.000 0.787 87 S N -1.430 114.031 115.700 -0.397 0.000 2.603 87 S HA 0.035 4.501 4.470 -0.007 0.000 0.229 87 S C 1.712 176.209 174.600 -0.173 0.000 0.972 87 S CA 0.603 58.660 58.200 -0.239 0.000 0.935 87 S CB -1.017 62.079 63.200 -0.173 0.000 0.769 87 S HN 0.009 nan 8.310 nan 0.000 0.536 88 S N 0.781 116.377 115.700 -0.174 0.000 2.535 88 S HA 0.309 4.774 4.470 -0.007 0.000 0.214 88 S C 0.680 175.228 174.600 -0.086 0.000 0.980 88 S CA 0.069 58.206 58.200 -0.105 0.000 0.907 88 S CB 0.310 63.465 63.200 -0.075 0.000 0.790 88 S HN 0.648 nan 8.310 nan 0.000 0.510 89 V N -0.119 119.723 119.914 -0.120 0.000 3.093 89 V HA 0.457 4.572 4.120 -0.007 0.000 0.320 89 V C 1.131 177.193 176.094 -0.054 0.000 1.093 89 V CA -0.795 61.466 62.300 -0.064 0.000 1.016 89 V CB 1.427 33.232 31.823 -0.029 0.000 1.096 89 V HN 0.133 nan 8.190 nan 0.000 0.452 90 Q N 0.331 120.123 119.800 -0.014 0.000 2.020 90 Q HA -0.126 4.209 4.340 -0.007 0.000 0.202 90 Q C 0.220 176.229 176.000 0.014 0.000 0.982 90 Q CA 2.164 57.967 55.803 -0.000 0.000 0.838 90 Q CB 0.148 28.895 28.738 0.015 0.000 0.899 90 Q HN 0.944 nan 8.270 nan 0.000 0.423 91 D N -1.053 119.372 120.400 0.042 0.000 2.575 91 D HA 0.183 4.818 4.640 -0.007 0.000 0.250 91 D C -2.262 174.100 176.300 0.103 0.000 1.279 91 D CA -2.286 51.775 54.000 0.102 0.000 0.925 91 D CB 1.850 42.739 40.800 0.148 0.000 1.261 91 D HN -0.012 nan 8.370 nan 0.000 0.567 92 P HA 0.018 nan 4.420 nan 0.000 0.237 92 P C 0.960 178.279 177.300 0.031 0.000 1.178 92 P CA 0.316 63.354 63.100 -0.104 0.000 0.766 92 P CB -0.068 31.319 31.700 -0.520 0.000 0.876 93 F N 0.155 120.205 119.950 0.167 0.000 2.811 93 F HA 0.160 4.682 4.527 -0.008 0.000 0.301 93 F C 2.301 178.151 175.800 0.083 0.000 1.151 93 F CA 0.754 58.840 58.000 0.142 0.000 1.412 93 F CB -0.030 39.062 39.000 0.153 0.000 1.113 93 F HN -0.063 nan 8.300 nan 0.000 0.579 94 K N -0.910 119.625 120.400 0.225 0.000 2.757 94 K HA 0.080 4.395 4.320 -0.007 0.000 0.201 94 K C -0.047 176.606 176.600 0.088 0.000 1.495 94 K CA -0.167 56.199 56.287 0.132 0.000 1.090 94 K CB 0.224 32.809 32.500 0.143 0.000 1.796 94 K HN -0.188 nan 8.250 nan 0.000 0.523 95 D N 2.402 122.875 120.400 0.123 0.000 2.399 95 D HA 0.046 4.681 4.640 -0.007 0.000 0.241 95 D C 0.085 176.467 176.300 0.137 0.000 1.133 95 D CA 0.175 54.235 54.000 0.099 0.000 0.890 95 D CB 0.799 41.653 40.800 0.090 0.000 1.201 95 D HN 0.168 nan 8.370 nan 0.000 0.432 96 I N 3.018 123.617 120.570 0.047 0.000 2.396 96 I HA 0.007 4.172 4.170 -0.007 0.000 0.289 96 I C 0.969 177.133 176.117 0.078 0.000 1.056 96 I CA -0.161 61.121 61.300 -0.031 0.000 1.365 96 I CB -0.020 37.919 38.000 -0.101 0.000 1.407 96 I HN 0.634 nan 8.210 nan 0.000 0.509 97 W N 5.781 127.010 121.300 -0.118 0.000 2.079 97 W HA 0.401 5.057 4.660 -0.006 0.000 0.285 97 W C -1.282 175.174 176.519 -0.104 0.000 0.891 97 W CA -0.230 57.054 57.345 -0.101 0.000 1.308 97 W CB -0.155 29.247 29.460 -0.096 0.000 1.047 97 W HN 0.093 nan 8.180 nan 0.000 0.522 98 V N 3.226 122.779 119.914 -0.600 0.000 2.495 98 V HA 0.268 4.384 4.120 -0.007 0.000 0.298 98 V C -0.681 175.208 176.094 -0.342 0.000 1.031 98 V CA -0.219 61.742 62.300 -0.566 0.000 0.871 98 V CB 2.066 33.382 31.823 -0.846 0.000 0.988 98 V HN -0.149 nan 8.190 nan 0.000 0.432 99 D N 4.129 124.403 120.400 -0.210 0.000 2.411 99 D HA 0.565 5.201 4.640 -0.007 0.000 0.225 99 D C 0.304 176.538 176.300 -0.111 0.000 1.156 99 D CA 0.243 54.158 54.000 -0.141 0.000 0.874 99 D CB 1.766 42.523 40.800 -0.071 0.000 1.034 99 D HN 0.704 nan 8.370 nan 0.000 0.502 100 A N 1.813 124.563 122.820 -0.117 0.000 2.257 100 A HA 0.831 5.146 4.320 -0.007 0.000 0.290 100 A C -0.189 177.504 177.584 0.181 0.000 1.201 100 A CA -0.440 51.593 52.037 -0.007 0.000 0.863 100 A CB 0.787 19.731 19.000 -0.094 0.000 1.256 100 A HN 0.510 nan 8.150 nan 0.000 0.506 101 A N -1.484 121.483 122.820 0.245 0.000 2.401 101 A HA 0.843 5.158 4.320 -0.007 0.000 0.310 101 A C -0.391 177.227 177.584 0.057 0.000 1.075 101 A CA 0.013 52.141 52.037 0.151 0.000 0.746 101 A CB 1.389 20.414 19.000 0.042 0.000 1.277 101 A HN 2.443 nan 8.150 nan 0.000 0.425 102 A N 0.155 122.894 122.820 -0.134 0.000 2.547 102 A HA 0.885 5.200 4.320 -0.007 0.000 0.297 102 A C -0.593 176.870 177.584 -0.200 0.000 1.056 102 A CA 0.124 51.947 52.037 -0.357 0.000 0.688 102 A CB 1.290 19.661 19.000 -1.048 0.000 1.282 102 A HN 2.498 nan 8.150 nan 0.000 0.400 103 A N 0.992 123.713 122.820 -0.166 0.000 2.371 103 A HA 0.785 5.100 4.320 -0.007 0.000 0.311 103 A C -1.097 176.447 177.584 -0.067 0.000 1.068 103 A CA -0.521 51.471 52.037 -0.075 0.000 0.744 103 A CB 1.446 20.381 19.000 -0.107 0.000 1.239 103 A HN 1.520 nan 8.150 nan 0.000 0.435 104 V N 1.825 121.777 119.914 0.064 0.000 2.789 104 V HA 0.554 4.670 4.120 -0.007 0.000 0.311 104 V C 0.501 176.820 176.094 0.376 0.000 1.073 104 V CA -0.430 61.902 62.300 0.053 0.000 0.921 104 V CB 2.198 33.936 31.823 -0.142 0.000 1.009 104 V HN 1.163 nan 8.190 nan 0.000 0.426 105 S N 3.425 119.320 115.700 0.326 0.000 2.564 105 S HA 0.293 4.759 4.470 -0.007 0.000 0.278 105 S C 0.623 175.287 174.600 0.108 0.000 1.333 105 S CA -0.404 57.915 58.200 0.198 0.000 1.048 105 S CB 0.961 64.251 63.200 0.151 0.000 0.900 105 S HN 0.719 nan 8.310 nan 0.000 0.505 106 K N 1.149 121.484 120.400 -0.109 0.000 2.116 106 K HA 0.031 4.347 4.320 -0.007 0.000 0.203 106 K C 0.429 177.021 176.600 -0.013 0.000 1.052 106 K CA 0.779 57.028 56.287 -0.063 0.000 0.952 106 K CB -0.222 32.124 32.500 -0.257 0.000 0.729 106 K HN 0.604 nan 8.250 nan 0.000 0.446 107 T N 2.348 116.861 114.554 -0.069 0.000 2.897 107 T HA 0.130 4.476 4.350 -0.007 0.000 0.294 107 T C 0.013 174.764 174.700 0.084 0.000 1.004 107 T CA -0.455 61.645 62.100 0.001 0.000 1.106 107 T CB 1.070 69.919 68.868 -0.031 0.000 0.949 107 T HN -0.086 nan 8.240 nan 0.000 0.520 108 K N 1.768 122.233 120.400 0.108 0.000 2.218 108 K HA 0.521 4.836 4.320 -0.007 0.000 0.276 108 K C 0.152 176.900 176.600 0.248 0.000 1.022 108 K CA -0.418 55.958 56.287 0.148 0.000 0.946 108 K CB 0.982 33.536 32.500 0.089 0.000 1.000 108 K HN 0.705 nan 8.250 nan 0.000 0.468 109 A N 2.998 126.031 122.820 0.355 0.000 2.388 109 A HA 0.213 4.529 4.320 -0.007 0.000 0.257 109 A C -0.193 177.459 177.584 0.114 0.000 1.095 109 A CA -0.186 52.156 52.037 0.508 0.000 0.791 109 A CB 0.365 19.810 19.000 0.741 0.000 1.029 109 A HN 0.673 nan 8.150 nan 0.000 0.489 110 Q N 1.269 120.871 119.800 -0.329 0.000 2.394 110 Q HA 0.393 4.728 4.340 -0.007 0.000 0.273 110 Q C -2.653 172.440 176.000 -1.511 0.000 1.089 110 Q CA -2.100 53.149 55.803 -0.924 0.000 0.812 110 Q CB 2.031 30.110 28.738 -1.098 0.000 1.353 110 Q HN 0.445 nan 8.270 nan 0.000 0.438 111 P HA -0.074 nan 4.420 nan 0.000 0.265 111 P C 0.543 177.338 177.300 -0.842 0.000 1.187 111 P CA 1.309 63.273 63.100 -1.895 0.000 0.766 111 P CB 0.413 31.506 31.700 -1.011 0.000 0.820 112 G N 0.737 109.306 108.800 -0.385 0.000 2.279 112 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.223 112 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.223 112 G C 0.040 175.220 174.900 0.467 0.000 1.015 112 G CA -0.459 44.694 45.100 0.087 0.000 0.621 112 G HN 0.498 nan 8.290 nan 0.000 0.506 113 Y N -0.451 119.932 120.300 0.139 0.000 2.299 113 Y HA 0.512 5.061 4.550 -0.002 0.000 0.335 113 Y C 0.534 176.423 175.900 -0.018 0.000 1.287 113 Y CA -0.937 57.167 58.100 0.008 0.000 1.424 113 Y CB 0.668 38.866 38.460 -0.437 0.000 1.326 113 Y HN 0.170 nan 8.280 nan 0.000 0.567 114 Y N 1.749 121.903 120.300 -0.243 0.000 2.330 114 Y HA 0.331 4.877 4.550 -0.007 0.000 0.336 114 Y C -1.537 174.135 175.900 -0.381 0.000 1.036 114 Y CA -1.248 56.578 58.100 -0.456 0.000 1.125 114 Y CB 0.369 38.157 38.460 -1.120 0.000 1.194 114 Y HN 0.357 nan 8.280 nan 0.000 0.469 115 Y N 3.844 123.869 120.300 -0.458 0.000 2.409 115 Y HA 0.475 5.021 4.550 -0.007 0.000 0.343 115 Y C -0.723 175.226 175.900 0.082 0.000 0.973 115 Y CA -0.977 57.196 58.100 0.122 0.000 1.064 115 Y CB 1.842 40.651 38.460 0.582 0.000 1.207 115 Y HN 0.569 nan 8.280 nan 0.000 0.452 116 E N 1.174 121.700 120.200 0.543 0.000 2.352 116 E HA 0.882 5.227 4.350 -0.007 0.000 0.280 116 E C -1.860 175.108 176.600 0.613 0.000 0.930 116 E CA -1.380 55.382 56.400 0.603 0.000 0.765 116 E CB 2.155 32.183 29.700 0.547 0.000 1.219 116 E HN 0.600 nan 8.360 nan 0.000 0.434 117 A N 2.576 125.618 122.820 0.370 0.000 2.393 117 A HA 0.675 4.990 4.320 -0.007 0.000 0.306 117 A C -0.921 176.554 177.584 -0.182 0.000 1.050 117 A CA -0.898 51.172 52.037 0.056 0.000 0.724 117 A CB 1.562 20.428 19.000 -0.223 0.000 1.248 117 A HN 0.645 nan 8.150 nan 0.000 0.424 118 R N 2.056 122.093 120.500 -0.770 0.000 2.229 118 R HA 0.656 4.991 4.340 -0.007 0.000 0.332 118 R C -1.258 174.909 176.300 -0.222 0.000 0.989 118 R CA -0.230 55.381 56.100 -0.815 0.000 0.842 118 R CB 0.273 29.564 30.300 -1.681 0.000 1.119 118 R HN 0.847 nan 8.270 nan 0.000 0.456 119 F N 1.824 121.722 119.950 -0.086 0.000 2.668 119 F HA 0.452 4.975 4.527 -0.008 0.000 0.309 119 F C -1.620 174.062 175.800 -0.196 0.000 1.117 119 F CA -1.457 56.521 58.000 -0.036 0.000 0.951 119 F CB 1.639 40.560 39.000 -0.130 0.000 1.323 119 F HN 0.352 nan 8.300 nan 0.000 0.451 120 M N 3.579 122.998 119.600 -0.302 0.000 2.167 120 M HA 0.764 5.240 4.480 -0.007 0.000 0.333 120 M C -0.556 175.673 176.300 -0.118 0.000 1.030 120 M CA -0.577 54.334 55.300 -0.647 0.000 0.963 120 M CB 1.530 33.165 32.600 -1.609 0.000 1.589 120 M HN 1.057 nan 8.290 nan 0.000 0.431 121 A N 3.570 126.403 122.820 0.021 0.000 2.466 121 A HA 0.371 4.687 4.320 -0.007 0.000 0.238 121 A C 0.442 178.007 177.584 -0.031 0.000 1.074 121 A CA 0.219 52.343 52.037 0.145 0.000 0.774 121 A CB -0.048 19.126 19.000 0.290 0.000 1.015 121 A HN 1.001 nan 8.150 nan 0.000 0.498 122 S N 1.032 116.716 115.700 -0.027 0.000 2.580 122 S HA 0.164 4.629 4.470 -0.007 0.000 0.261 122 S C 0.422 175.005 174.600 -0.030 0.000 1.366 122 S CA 0.305 58.471 58.200 -0.055 0.000 0.996 122 S CB 0.424 63.594 63.200 -0.049 0.000 0.902 122 S HN 0.780 nan 8.310 nan 0.000 0.566 123 S N 1.540 117.213 115.700 -0.045 0.000 2.560 123 S HA 0.399 4.864 4.470 -0.007 0.000 0.227 123 S C -0.273 174.312 174.600 -0.026 0.000 1.280 123 S CA -0.601 57.578 58.200 -0.034 0.000 1.260 123 S CB -0.964 62.210 63.200 -0.042 0.000 1.002 123 S HN 0.515 nan 8.310 nan 0.000 0.509 124 L N 0.307 121.516 121.223 -0.024 0.000 2.303 124 L HA 0.532 4.867 4.340 -0.007 0.000 0.266 124 L C 0.648 177.504 176.870 -0.024 0.000 1.011 124 L CA -0.746 54.080 54.840 -0.024 0.000 0.818 124 L CB 1.642 43.681 42.059 -0.033 0.000 1.326 124 L HN 0.103 nan 8.230 nan 0.000 0.435 125 S N 2.176 117.864 115.700 -0.019 0.000 4.120 125 S HA 0.528 4.993 4.470 -0.007 0.000 0.196 125 S C -0.335 174.256 174.600 -0.016 0.000 1.447 125 S CA -0.213 57.977 58.200 -0.016 0.000 0.939 125 S CB -0.703 62.499 63.200 0.004 0.000 1.496 125 S HN 0.420 nan 8.310 nan 0.000 0.460 126 M N 1.292 120.882 119.600 -0.016 0.000 2.644 126 M HA 0.293 4.769 4.480 -0.007 0.000 0.273 126 M C -0.214 176.100 176.300 0.023 0.000 1.253 126 M CA -0.836 54.468 55.300 0.007 0.000 0.852 126 M CB 2.366 34.946 32.600 -0.033 0.000 1.708 126 M HN 0.335 nan 8.290 nan 0.000 0.471 127 T N -0.922 113.680 114.554 0.079 0.000 2.899 127 T HA 0.473 4.818 4.350 -0.007 0.000 0.295 127 T C -0.133 174.608 174.700 0.069 0.000 1.033 127 T CA -0.652 61.489 62.100 0.068 0.000 1.084 127 T CB 0.783 69.723 68.868 0.120 0.000 0.979 127 T HN 0.516 nan 8.240 nan 0.000 0.532 128 S N 1.727 117.483 115.700 0.092 0.000 2.601 128 S HA 0.579 5.044 4.470 -0.007 0.000 0.312 128 S C -0.527 174.099 174.600 0.043 0.000 1.107 128 S CA -0.750 57.468 58.200 0.030 0.000 1.129 128 S CB 0.756 64.022 63.200 0.110 0.000 0.982 128 S HN 0.748 nan 8.310 nan 0.000 0.469 129 S N 2.459 118.194 115.700 0.058 0.000 2.568 129 S HA 0.739 5.205 4.470 -0.007 0.000 0.293 129 S C -1.397 173.450 174.600 0.412 0.000 1.089 129 S CA -0.611 57.729 58.200 0.233 0.000 0.945 129 S CB 1.325 64.647 63.200 0.204 0.000 1.077 129 S HN 0.577 nan 8.310 nan 0.000 0.485 130 F N 4.544 124.662 119.950 0.280 0.000 2.539 130 F HA 0.774 5.298 4.527 -0.005 0.000 0.328 130 F C -1.547 174.357 175.800 0.173 0.000 1.148 130 F CA -1.046 57.005 58.000 0.085 0.000 0.940 130 F CB 0.838 39.992 39.000 0.257 0.000 1.194 130 F HN 0.767 nan 8.300 nan 0.000 0.438 131 W N 4.713 125.716 121.300 -0.495 0.000 2.826 131 W HA 0.657 5.309 4.660 -0.013 0.000 0.410 131 W C -2.631 173.441 176.519 -0.745 0.000 1.128 131 W CA -1.873 55.199 57.345 -0.456 0.000 1.176 131 W CB 0.841 30.216 29.460 -0.141 0.000 1.475 131 W HN 0.400 nan 8.180 nan 0.000 0.588 132 F N 1.593 121.501 119.950 -0.069 0.000 2.573 132 F HA 0.697 5.218 4.527 -0.010 0.000 0.316 132 F C 0.409 176.194 175.800 -0.026 0.000 1.148 132 F CA -0.555 57.334 58.000 -0.185 0.000 0.940 132 F CB 2.485 41.350 39.000 -0.225 0.000 1.214 132 F HN 0.459 nan 8.300 nan 0.000 0.448 133 R N 0.281 120.807 120.500 0.044 0.000 3.972 133 R HA 0.594 4.929 4.340 -0.007 0.000 0.228 133 R C -0.751 175.558 176.300 0.015 0.000 0.975 133 R CA -0.502 55.669 56.100 0.117 0.000 0.768 133 R CB 0.979 31.447 30.300 0.280 0.000 1.640 133 R HN 0.290 nan 8.270 nan 0.000 0.384 134 V N 0.064 119.981 119.914 0.005 0.000 5.487 134 V HA -0.213 3.903 4.120 -0.007 0.000 0.302 134 V C 0.131 176.182 176.094 -0.072 0.000 0.511 134 V CA 1.239 63.468 62.300 -0.118 0.000 0.684 134 V CB -2.242 29.349 31.823 -0.387 0.000 0.458 134 V HN 0.818 nan 8.190 nan 0.000 1.195 135 G N -1.002 107.837 108.800 0.064 0.000 2.938 135 G HA2 0.619 4.575 3.960 -0.007 0.000 0.258 135 G HA3 0.619 4.575 3.960 -0.007 0.000 0.258 135 G C 0.300 175.268 174.900 0.113 0.000 1.356 135 G CA 0.054 45.166 45.100 0.020 0.000 1.052 135 G HN 0.168 nan 8.290 nan 0.000 0.550 136 Q N -1.030 118.759 119.800 -0.019 0.000 2.373 136 Q HA 0.132 4.468 4.340 -0.007 0.000 0.210 136 Q C 1.171 177.148 176.000 -0.038 0.000 0.913 136 Q CA 0.857 56.721 55.803 0.102 0.000 0.911 136 Q CB 0.466 29.308 28.738 0.172 0.000 1.040 136 Q HN 0.701 nan 8.270 nan 0.000 0.521 137 F N -1.866 117.786 119.950 -0.497 0.000 3.031 137 F HA 0.407 4.911 4.527 -0.039 0.000 0.365 137 F C 0.106 175.255 175.800 -1.085 0.000 1.128 137 F CA -0.668 56.791 58.000 -0.901 0.000 1.068 137 F CB 0.160 39.056 39.000 -0.173 0.000 1.280 137 F HN -0.138 nan 8.300 nan 0.000 0.529 138 S N 0.773 115.809 115.700 -1.107 0.000 2.588 138 S HA 0.849 5.315 4.470 -0.007 0.000 0.275 138 S C -0.620 173.985 174.600 0.008 0.000 1.130 138 S CA -0.023 57.909 58.200 -0.447 0.000 0.855 138 S CB 1.956 64.906 63.200 -0.418 0.000 1.116 138 S HN 0.733 nan 8.310 nan 0.000 0.472 139 S N 0.488 116.212 115.700 0.041 0.000 2.564 139 S HA 0.799 5.265 4.470 -0.007 0.000 0.274 139 S C -1.224 173.357 174.600 -0.033 0.000 1.124 139 S CA -0.906 57.357 58.200 0.105 0.000 0.869 139 S CB 0.952 64.288 63.200 0.228 0.000 1.105 139 S HN 0.796 nan 8.310 nan 0.000 0.472 140 I N 1.793 122.352 120.570 -0.018 0.000 2.468 140 I HA 0.366 4.532 4.170 -0.007 0.000 0.285 140 I C -1.169 174.963 176.117 0.025 0.000 1.039 140 I CA -0.479 60.720 61.300 -0.168 0.000 1.074 140 I CB 1.859 39.532 38.000 -0.545 0.000 1.228 140 I HN 0.664 nan 8.210 nan 0.000 0.436 141 D N 6.236 126.631 120.400 -0.008 0.000 2.329 141 D HA 0.183 4.819 4.640 -0.007 0.000 0.232 141 D C 0.944 177.199 176.300 -0.075 0.000 1.088 141 D CA -0.220 53.806 54.000 0.043 0.000 0.835 141 D CB 3.004 43.822 40.800 0.031 0.000 1.078 141 D HN 0.192 nan 8.370 nan 0.000 0.495 142 V N 3.195 123.094 119.914 -0.025 0.000 2.407 142 V HA 0.033 4.149 4.120 -0.007 0.000 0.245 142 V C 1.120 177.341 176.094 0.212 0.000 1.041 142 V CA 0.950 63.292 62.300 0.070 0.000 1.040 142 V CB 0.118 32.019 31.823 0.130 0.000 0.671 142 V HN 0.552 nan 8.190 nan 0.000 0.455 143 I N -0.602 120.109 120.570 0.234 0.000 2.787 143 I HA 0.380 4.545 4.170 -0.007 0.000 0.294 143 I C -1.638 174.597 176.117 0.196 0.000 1.365 143 I CA -0.439 60.995 61.300 0.223 0.000 1.029 143 I CB 2.418 40.440 38.000 0.037 0.000 1.313 143 I HN 0.055 nan 8.210 nan 0.000 0.431 144 E N 5.441 125.724 120.200 0.138 0.000 2.593 144 E HA 0.223 4.568 4.350 -0.007 0.000 0.232 144 E C -1.463 175.173 176.600 0.060 0.000 1.026 144 E CA -0.533 55.900 56.400 0.055 0.000 0.772 144 E CB 0.902 30.544 29.700 -0.096 0.000 1.310 144 E HN 0.431 nan 8.360 nan 0.000 0.413 145 H N 2.922 122.028 119.070 0.060 0.000 2.527 145 H HA 0.226 4.777 4.556 -0.008 0.000 0.321 145 H C -0.379 174.962 175.328 0.021 0.000 1.087 145 H CA -0.566 55.516 56.048 0.056 0.000 1.337 145 H CB 0.568 30.400 29.762 0.116 0.000 1.440 145 H HN 0.311 nan 8.280 nan 0.000 0.490 146 I N 6.065 126.302 120.570 -0.554 0.000 2.282 146 I HA 0.140 4.306 4.170 -0.007 0.000 0.290 146 I C 1.639 177.511 176.117 -0.408 0.000 1.090 146 I CA 0.054 61.147 61.300 -0.345 0.000 1.231 146 I CB 0.196 38.046 38.000 -0.250 0.000 1.434 146 I HN 0.958 nan 8.210 nan 0.000 0.487 147 G N 4.743 113.457 108.800 -0.144 0.000 2.418 147 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.217 147 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.217 147 G C 0.416 175.283 174.900 -0.055 0.000 1.158 147 G CA 0.676 45.776 45.100 0.000 0.000 0.771 147 G HN 0.596 nan 8.290 nan 0.000 0.545 148 D N -0.513 119.849 120.400 -0.062 0.000 2.527 148 D HA 0.286 4.921 4.640 -0.007 0.000 0.242 148 D C -2.834 173.444 176.300 -0.036 0.000 1.285 148 D CA -1.683 52.291 54.000 -0.044 0.000 0.886 148 D CB 1.353 42.137 40.800 -0.027 0.000 1.402 148 D HN -0.011 nan 8.370 nan 0.000 0.528 149 P HA 0.072 nan 4.420 nan 0.000 0.268 149 P C 0.975 178.274 177.300 -0.002 0.000 1.204 149 P CA -0.083 63.001 63.100 -0.027 0.000 0.768 149 P CB 1.271 32.951 31.700 -0.033 0.000 0.842 150 S N 2.291 117.999 115.700 0.013 0.000 2.461 150 S HA -0.017 4.449 4.470 -0.007 0.000 0.228 150 S C 0.856 175.475 174.600 0.032 0.000 1.005 150 S CA 0.487 58.702 58.200 0.025 0.000 0.942 150 S CB -0.429 62.792 63.200 0.035 0.000 0.776 150 S HN 0.191 nan 8.310 nan 0.000 0.514 151 K N 2.725 123.146 120.400 0.036 0.000 2.294 151 K HA 0.197 4.513 4.320 -0.007 0.000 0.288 151 K C 0.532 177.147 176.600 0.026 0.000 1.072 151 K CA 0.025 56.334 56.287 0.038 0.000 0.960 151 K CB 0.597 33.123 32.500 0.043 0.000 1.043 151 K HN 0.375 nan 8.250 nan 0.000 0.455 152 E N 1.290 121.505 120.200 0.026 0.000 2.347 152 E HA -0.138 4.208 4.350 -0.007 0.000 0.196 152 E C 1.064 177.677 176.600 0.023 0.000 1.008 152 E CA 0.556 56.970 56.400 0.022 0.000 0.852 152 E CB 0.052 29.765 29.700 0.021 0.000 0.783 152 E HN 0.536 nan 8.360 nan 0.000 0.505 153 N N 0.875 119.588 118.700 0.022 0.000 2.571 153 N HA -0.117 4.618 4.740 -0.007 0.000 0.189 153 N C 1.098 176.621 175.510 0.021 0.000 1.154 153 N CA 0.471 53.534 53.050 0.021 0.000 0.907 153 N CB 0.054 38.551 38.487 0.018 0.000 0.977 153 N HN -0.105 nan 8.380 nan 0.000 0.449 154 R N -0.149 120.362 120.500 0.019 0.000 2.362 154 R HA 0.228 4.564 4.340 -0.007 0.000 0.227 154 R C 1.251 177.567 176.300 0.026 0.000 0.905 154 R CA 0.002 56.111 56.100 0.015 0.000 1.067 154 R CB -0.095 30.203 30.300 -0.002 0.000 1.078 154 R HN 0.382 nan 8.270 nan 0.000 0.516 155 Q N 0.825 120.647 119.800 0.036 0.000 2.291 155 Q HA -0.114 4.221 4.340 -0.007 0.000 0.205 155 Q C 0.770 176.843 176.000 0.121 0.000 0.970 155 Q CA 1.377 57.212 55.803 0.053 0.000 0.876 155 Q CB 0.157 28.923 28.738 0.046 0.000 0.935 155 Q HN 0.439 nan 8.270 nan 0.000 0.455 156 D N -0.222 120.245 120.400 0.112 0.000 2.349 156 D HA -0.103 4.533 4.640 -0.007 0.000 0.215 156 D C 1.032 177.431 176.300 0.164 0.000 1.016 156 D CA 0.691 54.775 54.000 0.141 0.000 0.870 156 D CB 0.050 40.886 40.800 0.059 0.000 0.917 156 D HN 0.337 nan 8.370 nan 0.000 0.524 157 D N 0.414 120.903 120.400 0.147 0.000 3.099 157 D HA -0.058 4.577 4.640 -0.007 0.000 0.291 157 D C 2.159 178.555 176.300 0.160 0.000 1.209 157 D CA -0.243 53.845 54.000 0.146 0.000 1.032 157 D CB -0.493 40.344 40.800 0.062 0.000 1.324 157 D HN 0.168 nan 8.370 nan 0.000 0.440 158 L N 0.882 122.140 121.223 0.058 0.000 2.079 158 L HA -0.063 4.273 4.340 -0.007 0.000 0.210 158 L C -0.466 176.352 176.870 -0.086 0.000 1.081 158 L CA 1.554 56.375 54.840 -0.031 0.000 0.752 158 L CB -1.510 40.484 42.059 -0.108 0.000 0.896 158 L HN 0.134 nan 8.230 nan 0.000 0.433 159 P HA -0.143 nan 4.420 nan 0.000 0.230 159 P C 0.586 177.817 177.300 -0.115 0.000 1.158 159 P CA 1.237 64.250 63.100 -0.145 0.000 0.769 159 P CB 0.000 31.545 31.700 -0.259 0.000 0.807 160 Y N -1.874 118.539 120.300 0.188 0.000 2.457 160 Y HA 0.165 4.710 4.550 -0.008 0.000 0.263 160 Y C 0.970 176.977 175.900 0.180 0.000 1.164 160 Y CA -0.072 58.130 58.100 0.171 0.000 1.274 160 Y CB -0.074 38.418 38.460 0.054 0.000 1.097 160 Y HN -0.112 nan 8.280 nan 0.000 0.523 161 Q N 0.351 120.351 119.800 0.333 0.000 2.257 161 Q HA 0.133 4.469 4.340 -0.007 0.000 0.255 161 Q C -1.186 175.063 176.000 0.416 0.000 0.920 161 Q CA -0.586 55.385 55.803 0.281 0.000 0.927 161 Q CB 1.432 30.283 28.738 0.189 0.000 1.229 161 Q HN 0.251 nan 8.270 nan 0.000 0.433 162 Y N 4.063 124.479 120.300 0.195 0.000 2.593 162 Y HA 0.232 4.778 4.550 -0.008 0.000 0.331 162 Y C -1.275 174.686 175.900 0.101 0.000 0.986 162 Y CA -1.099 57.111 58.100 0.184 0.000 1.262 162 Y CB 0.080 38.686 38.460 0.243 0.000 1.098 162 Y HN 0.545 nan 8.280 nan 0.000 0.506 163 H N 6.394 125.589 119.070 0.209 0.000 2.504 163 H HA 0.561 5.112 4.556 -0.009 0.000 0.322 163 H C -1.061 174.207 175.328 -0.101 0.000 1.055 163 H CA -0.265 55.776 56.048 -0.012 0.000 1.231 163 H CB 1.402 31.151 29.762 -0.022 0.000 1.417 163 H HN 0.512 nan 8.280 nan 0.000 0.472 164 V N 2.972 122.636 119.914 -0.418 0.000 2.850 164 V HA 0.611 4.727 4.120 -0.007 0.000 0.315 164 V C -0.363 175.530 176.094 -0.335 0.000 1.064 164 V CA -0.869 61.133 62.300 -0.495 0.000 0.979 164 V CB 1.956 33.011 31.823 -1.280 0.000 1.039 164 V HN 0.900 nan 8.190 nan 0.000 0.452 165 N N -0.222 118.327 118.700 -0.251 0.000 2.710 165 N HA 0.693 5.428 4.740 -0.007 0.000 0.257 165 N C -1.375 174.015 175.510 -0.200 0.000 1.327 165 N CA -0.184 52.764 53.050 -0.168 0.000 0.861 165 N CB 2.468 40.927 38.487 -0.046 0.000 1.532 165 N HN 1.139 nan 8.380 nan 0.000 0.499 166 T N -1.434 112.951 114.554 -0.280 0.000 2.906 166 T HA 0.526 4.872 4.350 -0.007 0.000 0.295 166 T C -1.208 173.102 174.700 -0.650 0.000 1.061 166 T CA -0.703 61.183 62.100 -0.356 0.000 1.000 166 T CB 1.758 70.463 68.868 -0.272 0.000 1.103 166 T HN 0.394 nan 8.240 nan 0.000 0.486 167 H N 0.394 119.152 119.070 -0.520 0.000 2.865 167 H HA 0.472 5.022 4.556 -0.011 0.000 0.372 167 H C -1.517 173.415 175.328 -0.661 0.000 1.173 167 H CA -0.590 55.228 56.048 -0.384 0.000 1.147 167 H CB 2.129 31.858 29.762 -0.054 0.000 1.805 167 H HN 0.676 nan 8.280 nan 0.000 0.553 168 Y N 1.092 121.583 120.300 0.318 0.000 2.421 168 Y HA 0.292 4.831 4.550 -0.019 0.000 0.339 168 Y C -0.499 175.586 175.900 0.308 0.000 0.996 168 Y CA -0.910 57.322 58.100 0.219 0.000 1.046 168 Y CB 1.376 39.921 38.460 0.143 0.000 1.226 168 Y HN 0.573 nan 8.280 nan 0.000 0.445 169 Y N -0.572 119.938 120.300 0.350 0.000 2.974 169 Y HA 0.880 5.433 4.550 0.004 0.000 0.310 169 Y C 0.710 176.758 175.900 0.246 0.000 1.551 169 Y CA -1.397 56.843 58.100 0.235 0.000 1.084 169 Y CB 0.341 38.876 38.460 0.126 0.000 1.446 169 Y HN 0.858 nan 8.280 nan 0.000 0.472 170 G N 1.377 110.383 108.800 0.343 0.000 2.583 170 G HA2 -0.433 3.523 3.960 -0.007 0.000 0.292 170 G HA3 -0.433 3.523 3.960 -0.007 0.000 0.292 170 G C 0.857 175.800 174.900 0.071 0.000 1.203 170 G CA 1.032 46.252 45.100 0.201 0.000 0.987 170 G HN 1.377 nan 8.290 nan 0.000 0.554 171 K N -0.066 120.306 120.400 -0.048 0.000 2.286 171 K HA -0.140 4.176 4.320 -0.007 0.000 0.203 171 K C 1.342 177.729 176.600 -0.355 0.000 1.045 171 K CA 2.161 58.301 56.287 -0.245 0.000 0.935 171 K CB -0.174 32.086 32.500 -0.399 0.000 0.737 171 K HN 0.657 nan 8.250 nan 0.000 0.460 172 H N 0.288 119.374 119.070 0.027 0.000 2.486 172 H HA 0.356 4.940 4.556 0.048 0.000 0.284 172 H C 0.089 175.489 175.328 0.121 0.000 1.103 172 H CA -0.157 55.919 56.048 0.046 0.000 1.089 172 H CB 0.230 30.036 29.762 0.073 0.000 1.603 172 H HN 0.297 nan 8.280 nan 0.000 0.557 173 A N 0.297 123.242 122.820 0.209 0.000 2.520 173 A HA 0.401 4.717 4.320 -0.007 0.000 0.235 173 A C 1.550 179.222 177.584 0.148 0.000 1.065 173 A CA 1.102 53.261 52.037 0.204 0.000 0.764 173 A CB -0.085 19.015 19.000 0.167 0.000 1.002 173 A HN 0.607 nan 8.150 nan 0.000 0.502 174 G N 0.460 109.344 108.800 0.140 0.000 2.339 174 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.209 174 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.209 174 G C 0.183 175.133 174.900 0.084 0.000 1.015 174 G CA -0.012 45.144 45.100 0.093 0.000 0.635 174 G HN 0.851 nan 8.290 nan 0.000 0.499 175 L N 2.193 123.475 121.223 0.099 0.000 2.380 175 L HA 0.391 4.726 4.340 -0.007 0.000 0.273 175 L C 0.816 177.764 176.870 0.130 0.000 1.138 175 L CA -0.619 54.236 54.840 0.025 0.000 0.832 175 L CB 0.823 42.777 42.059 -0.176 0.000 1.124 175 L HN 0.193 nan 8.230 nan 0.000 0.454 176 Q N 3.104 122.947 119.800 0.072 0.000 2.368 176 Q HA 0.288 4.624 4.340 -0.007 0.000 0.237 176 Q C -2.118 173.990 176.000 0.179 0.000 0.987 176 Q CA -1.700 54.169 55.803 0.110 0.000 0.896 176 Q CB 0.512 29.281 28.738 0.051 0.000 1.241 176 Q HN 0.319 nan 8.270 nan 0.000 0.485 177 P HA 0.044 nan 4.420 nan 0.000 0.269 177 P C -0.854 176.470 177.300 0.041 0.000 1.217 177 P CA -0.149 62.942 63.100 -0.015 0.000 0.783 177 P CB 0.409 31.975 31.700 -0.224 0.000 0.898 178 L N 1.785 123.030 121.223 0.038 0.000 2.441 178 L HA 0.797 5.132 4.340 -0.007 0.000 0.270 178 L C -0.214 176.627 176.870 -0.048 0.000 0.973 178 L CA 0.134 54.992 54.840 0.029 0.000 0.842 178 L CB 1.237 43.359 42.059 0.104 0.000 1.239 178 L HN 0.582 nan 8.230 nan 0.000 0.406 179 G N 1.424 110.178 108.800 -0.077 0.000 2.721 179 G HA2 0.705 4.661 3.960 -0.007 0.000 0.296 179 G HA3 0.705 4.661 3.960 -0.007 0.000 0.296 179 G C -1.457 173.305 174.900 -0.230 0.000 1.383 179 G CA 0.009 45.008 45.100 -0.167 0.000 0.788 179 G HN 0.659 nan 8.290 nan 0.000 0.500 180 T N -1.429 112.869 114.554 -0.427 0.000 2.661 180 T HA 0.624 4.969 4.350 -0.007 0.000 0.305 180 T C -1.805 172.534 174.700 -0.603 0.000 1.441 180 T CA -0.033 61.828 62.100 -0.399 0.000 0.999 180 T CB 1.695 70.429 68.868 -0.224 0.000 1.650 180 T HN 1.084 nan 8.240 nan 0.000 0.489 181 E N 0.192 120.174 120.200 -0.364 0.000 2.449 181 E HA 0.638 4.983 4.350 -0.007 0.000 0.278 181 E C -2.063 174.489 176.600 -0.079 0.000 0.992 181 E CA -0.976 55.259 56.400 -0.275 0.000 0.807 181 E CB 1.876 31.471 29.700 -0.176 0.000 1.350 181 E HN 0.563 nan 8.360 nan 0.000 0.462 182 Y N 0.814 121.000 120.300 -0.190 0.000 2.492 182 Y HA 0.432 4.977 4.550 -0.007 0.000 0.346 182 Y C -1.318 174.546 175.900 -0.060 0.000 0.997 182 Y CA -0.999 57.016 58.100 -0.142 0.000 1.025 182 Y CB 2.231 40.560 38.460 -0.217 0.000 1.263 182 Y HN 0.620 nan 8.280 nan 0.000 0.454 183 K N 7.045 127.074 120.400 -0.617 0.000 2.253 183 K HA 0.414 4.730 4.320 -0.007 0.000 0.277 183 K C -0.797 175.425 176.600 -0.630 0.000 1.053 183 K CA -0.386 55.655 56.287 -0.411 0.000 0.892 183 K CB 0.532 32.859 32.500 -0.288 0.000 1.102 183 K HN 0.824 nan 8.250 nan 0.000 0.469 184 M N 5.445 124.885 119.600 -0.267 0.000 2.228 184 M HA 0.164 4.639 4.480 -0.007 0.000 0.326 184 M C -1.294 174.998 176.300 -0.013 0.000 1.122 184 M CA -1.826 53.291 55.300 -0.304 0.000 1.161 184 M CB 0.777 33.285 32.600 -0.154 0.000 1.437 184 M HN 0.494 nan 8.290 nan 0.000 0.465 185 P HA 0.067 nan 4.420 nan 0.000 0.229 185 P C 0.242 177.733 177.300 0.318 0.000 1.160 185 P CA 0.799 63.988 63.100 0.149 0.000 0.777 185 P CB 0.292 32.101 31.700 0.182 0.000 0.814 186 G N -0.707 108.381 108.800 0.480 0.000 2.695 186 G HA2 0.500 4.456 3.960 -0.007 0.000 0.290 186 G HA3 0.500 4.456 3.960 -0.007 0.000 0.290 186 G C -1.163 173.924 174.900 0.311 0.000 1.410 186 G CA -0.872 44.509 45.100 0.468 0.000 0.844 186 G HN -0.134 nan 8.290 nan 0.000 0.478 187 R N -0.473 120.006 120.500 -0.035 0.000 2.539 187 R HA 0.357 4.692 4.340 -0.007 0.000 0.275 187 R C 1.667 177.890 176.300 -0.128 0.000 1.077 187 R CA 0.302 56.232 56.100 -0.284 0.000 1.097 187 R CB 1.156 31.254 30.300 -0.337 0.000 1.018 187 R HN 0.610 nan 8.270 nan 0.000 0.483 188 G N 2.123 110.845 108.800 -0.130 0.000 2.432 188 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.219 188 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.219 188 G C 1.276 176.020 174.900 -0.260 0.000 1.135 188 G CA 0.584 45.451 45.100 -0.387 0.000 0.767 188 G HN 0.665 nan 8.290 nan 0.000 0.550 189 R N -0.272 120.165 120.500 -0.105 0.000 2.276 189 R HA 0.136 4.472 4.340 -0.007 0.000 0.203 189 R C 0.760 176.931 176.300 -0.213 0.000 1.017 189 R CA 1.222 57.245 56.100 -0.128 0.000 1.010 189 R CB 0.014 30.282 30.300 -0.053 0.000 0.900 189 R HN 0.070 nan 8.270 nan 0.000 0.469 190 D N 0.043 120.303 120.400 -0.232 0.000 2.379 190 D HA 0.138 4.773 4.640 -0.007 0.000 0.208 190 D C -0.427 175.683 176.300 -0.317 0.000 1.065 190 D CA 0.259 54.127 54.000 -0.219 0.000 0.848 190 D CB 0.307 41.027 40.800 -0.133 0.000 0.949 190 D HN 0.190 nan 8.370 nan 0.000 0.509 191 N N 0.140 118.528 118.700 -0.520 0.000 2.235 191 N HA 0.192 4.927 4.740 -0.007 0.000 0.293 191 N C -1.144 173.879 175.510 -0.811 0.000 1.083 191 N CA -0.488 52.141 53.050 -0.701 0.000 0.801 191 N CB 1.777 39.468 38.487 -1.326 0.000 1.559 191 N HN -0.196 nan 8.380 nan 0.000 0.472 192 F N 2.069 121.764 119.950 -0.426 0.000 2.444 192 F HA 0.285 4.807 4.527 -0.008 0.000 0.360 192 F C -0.024 175.539 175.800 -0.395 0.000 1.106 192 F CA 0.050 57.836 58.000 -0.356 0.000 1.170 192 F CB 0.156 39.031 39.000 -0.207 0.000 1.113 192 F HN 0.306 nan 8.300 nan 0.000 0.521 193 Y N 0.536 120.599 120.300 -0.395 0.000 2.562 193 Y HA 0.471 5.016 4.550 -0.008 0.000 0.343 193 Y C 0.148 175.494 175.900 -0.923 0.000 1.025 193 Y CA -1.914 55.782 58.100 -0.673 0.000 1.082 193 Y CB 1.908 39.888 38.460 -0.800 0.000 1.264 193 Y HN 0.255 nan 8.280 nan 0.000 0.478 194 T N 2.701 116.846 114.554 -0.682 0.000 2.756 194 T HA 0.399 4.745 4.350 -0.007 0.000 0.290 194 T C -1.319 173.110 174.700 -0.451 0.000 0.985 194 T CA -0.472 61.340 62.100 -0.480 0.000 0.955 194 T CB -0.425 68.360 68.868 -0.139 0.000 0.930 194 T HN 0.226 nan 8.240 nan 0.000 0.451 195 Y N 1.586 121.908 120.300 0.036 0.000 2.335 195 Y HA 0.593 5.139 4.550 -0.007 0.000 0.339 195 Y C 0.883 177.101 175.900 0.530 0.000 0.987 195 Y CA -0.869 57.362 58.100 0.218 0.000 1.140 195 Y CB 1.344 39.887 38.460 0.137 0.000 1.173 195 Y HN 0.764 nan 8.280 nan 0.000 0.486 196 G N 2.594 111.856 108.800 0.770 0.000 2.453 196 G HA2 0.588 4.544 3.960 -0.007 0.000 0.323 196 G HA3 0.588 4.544 3.960 -0.007 0.000 0.323 196 G C -2.143 173.263 174.900 0.843 0.000 1.198 196 G CA -0.600 44.891 45.100 0.652 0.000 0.959 196 G HN 0.403 nan 8.290 nan 0.000 0.482 197 F N 1.918 122.014 119.950 0.244 0.000 2.653 197 F HA 0.587 5.107 4.527 -0.011 0.000 0.327 197 F C -2.195 173.759 175.800 0.255 0.000 1.195 197 F CA -2.425 55.744 58.000 0.281 0.000 0.993 197 F CB 1.519 40.703 39.000 0.307 0.000 1.259 197 F HN 0.456 nan 8.300 nan 0.000 0.478 198 W N 8.634 129.948 121.300 0.023 0.000 2.291 198 W HA 0.304 4.960 4.660 -0.008 0.000 0.312 198 W C -1.235 175.137 176.519 -0.246 0.000 1.061 198 W CA -1.782 55.584 57.345 0.035 0.000 1.296 198 W CB 0.972 30.724 29.460 0.487 0.000 1.223 198 W HN 0.712 nan 8.180 nan 0.000 0.421 199 W N 8.372 129.484 121.300 -0.314 0.000 1.438 199 W HA 0.134 4.783 4.660 -0.018 0.000 0.455 199 W C 1.370 177.864 176.519 -0.042 0.000 0.656 199 W CA -0.656 56.544 57.345 -0.243 0.000 2.049 199 W CB -0.212 29.114 29.460 -0.224 0.000 1.683 199 W HN 0.565 nan 8.180 nan 0.000 0.228 200 K N 1.450 121.831 120.400 -0.031 0.000 2.057 200 K HA -0.101 4.214 4.320 -0.007 0.000 0.206 200 K C 0.801 177.300 176.600 -0.167 0.000 1.050 200 K CA 1.220 57.164 56.287 -0.572 0.000 0.935 200 K CB 0.209 32.125 32.500 -0.974 0.000 0.715 200 K HN 0.169 nan 8.250 nan 0.000 0.439 201 S N -1.794 113.909 115.700 0.005 0.000 2.627 201 S HA 0.354 4.820 4.470 -0.007 0.000 0.283 201 S C -2.483 172.253 174.600 0.228 0.000 1.127 201 S CA -1.620 56.615 58.200 0.059 0.000 0.863 201 S CB 1.784 64.983 63.200 -0.002 0.000 1.121 201 S HN -0.150 nan 8.310 nan 0.000 0.479 202 P HA 0.001 nan 4.420 nan 0.000 0.218 202 P C 0.301 177.732 177.300 0.218 0.000 1.146 202 P CA 1.097 64.372 63.100 0.292 0.000 0.813 202 P CB 0.055 31.873 31.700 0.196 0.000 0.778 203 N N -0.950 117.829 118.700 0.132 0.000 2.214 203 N HA 0.065 4.801 4.740 -0.007 0.000 0.214 203 N C -0.175 175.376 175.510 0.067 0.000 1.132 203 N CA 0.276 53.378 53.050 0.087 0.000 0.856 203 N CB 0.401 38.917 38.487 0.047 0.000 1.020 203 N HN 0.255 nan 8.380 nan 0.000 0.509 204 E N 0.815 121.063 120.200 0.079 0.000 2.317 204 E HA 0.262 4.607 4.350 -0.007 0.000 0.270 204 E C -1.389 175.246 176.600 0.058 0.000 0.899 204 E CA -0.313 56.110 56.400 0.039 0.000 0.814 204 E CB 1.075 30.759 29.700 -0.028 0.000 1.296 204 E HN 0.011 nan 8.360 nan 0.000 0.404 205 L N 5.312 126.577 121.223 0.069 0.000 2.296 205 L HA 0.559 4.895 4.340 -0.007 0.000 0.286 205 L C -0.466 176.360 176.870 -0.074 0.000 1.023 205 L CA -0.824 54.044 54.840 0.047 0.000 0.812 205 L CB 1.104 43.193 42.059 0.051 0.000 1.223 205 L HN 0.397 nan 8.230 nan 0.000 0.421 206 L N 3.240 124.409 121.223 -0.089 0.000 2.346 206 L HA 0.597 4.932 4.340 -0.007 0.000 0.276 206 L C -0.985 175.784 176.870 -0.167 0.000 1.006 206 L CA -0.394 54.420 54.840 -0.043 0.000 0.817 206 L CB 1.832 44.003 42.059 0.186 0.000 1.272 206 L HN 0.375 nan 8.230 nan 0.000 0.421 207 F N 1.212 121.197 119.950 0.059 0.000 2.546 207 F HA 0.594 5.115 4.527 -0.010 0.000 0.320 207 F C -0.524 175.218 175.800 -0.098 0.000 1.076 207 F CA -0.657 57.457 58.000 0.189 0.000 0.928 207 F CB 1.637 40.693 39.000 0.094 0.000 1.189 207 F HN 0.170 nan 8.300 nan 0.000 0.465 208 Y N 1.337 122.010 120.300 0.622 0.000 2.499 208 Y HA 0.546 5.091 4.550 -0.009 0.000 0.347 208 Y C -1.171 175.085 175.900 0.593 0.000 0.987 208 Y CA -1.185 57.202 58.100 0.479 0.000 1.044 208 Y CB 2.282 41.019 38.460 0.461 0.000 1.245 208 Y HN 0.478 nan 8.280 nan 0.000 0.461 209 F N 3.992 124.155 119.950 0.354 0.000 2.496 209 F HA 0.427 4.950 4.527 -0.008 0.000 0.341 209 F C -0.173 175.678 175.800 0.085 0.000 1.134 209 F CA -1.166 56.949 58.000 0.191 0.000 0.968 209 F CB 0.727 39.761 39.000 0.057 0.000 1.205 209 F HN 0.642 nan 8.300 nan 0.000 0.436 210 N N 4.269 122.643 118.700 -0.543 0.000 2.727 210 N HA -0.205 4.531 4.740 -0.007 0.000 0.249 210 N C 1.022 176.499 175.510 -0.054 0.000 1.048 210 N CA 1.520 54.347 53.050 -0.372 0.000 0.714 210 N CB -1.229 36.915 38.487 -0.572 0.000 0.959 210 N HN 1.383 nan 8.380 nan 0.000 0.544 211 G N -1.342 107.519 108.800 0.101 0.000 2.179 211 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.260 211 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.260 211 G C -0.020 175.038 174.900 0.264 0.000 0.977 211 G CA 0.737 45.933 45.100 0.160 0.000 0.641 211 G HN 0.589 nan 8.290 nan 0.000 0.533 212 K N 0.881 121.453 120.400 0.287 0.000 2.185 212 K HA 0.402 4.717 4.320 -0.007 0.000 0.269 212 K C 0.293 177.055 176.600 0.269 0.000 0.987 212 K CA -0.580 55.867 56.287 0.267 0.000 0.865 212 K CB 0.839 33.449 32.500 0.184 0.000 1.090 212 K HN 0.289 nan 8.250 nan 0.000 0.450 213 Q N 3.260 123.167 119.800 0.178 0.000 2.255 213 Q HA 0.030 4.366 4.340 -0.007 0.000 0.280 213 Q C 0.569 176.490 176.000 -0.132 0.000 1.068 213 Q CA -0.020 55.646 55.803 -0.228 0.000 0.911 213 Q CB 0.674 29.280 28.738 -0.219 0.000 1.157 213 Q HN 0.596 nan 8.270 nan 0.000 0.380 214 V N 1.154 120.946 119.914 -0.202 0.000 3.484 214 V HA 0.368 4.484 4.120 -0.007 0.000 0.252 214 V C 0.448 176.446 176.094 -0.160 0.000 1.282 214 V CA 0.010 62.166 62.300 -0.239 0.000 1.104 214 V CB 0.312 31.721 31.823 -0.688 0.000 0.868 214 V HN 0.655 nan 8.190 nan 0.000 0.457 215 M N 0.619 120.151 119.600 -0.112 0.000 2.575 215 M HA 0.643 5.119 4.480 -0.007 0.000 0.284 215 M C -0.854 175.512 176.300 0.109 0.000 1.253 215 M CA -0.513 54.774 55.300 -0.022 0.000 0.861 215 M CB 3.239 35.770 32.600 -0.115 0.000 1.733 215 M HN 0.185 nan 8.290 nan 0.000 0.462 216 R N 1.632 122.198 120.500 0.110 0.000 2.604 216 R HA 0.725 5.060 4.340 -0.007 0.000 0.281 216 R C -2.186 174.197 176.300 0.137 0.000 1.020 216 R CA -0.531 55.649 56.100 0.132 0.000 0.899 216 R CB 1.695 32.025 30.300 0.050 0.000 1.205 216 R HN 0.680 nan 8.270 nan 0.000 0.450 217 I N 4.672 125.352 120.570 0.184 0.000 2.498 217 I HA 0.300 4.465 4.170 -0.007 0.000 0.290 217 I C -0.498 175.677 176.117 0.097 0.000 1.032 217 I CA -0.879 60.499 61.300 0.131 0.000 1.073 217 I CB 2.134 40.239 38.000 0.175 0.000 1.251 217 I HN 0.411 nan 8.210 nan 0.000 0.426 218 V N 8.456 128.407 119.914 0.062 0.000 2.348 218 V HA 0.284 4.399 4.120 -0.007 0.000 0.270 218 V C -2.034 174.098 176.094 0.064 0.000 1.037 218 V CA -1.451 60.881 62.300 0.053 0.000 0.872 218 V CB 1.183 33.022 31.823 0.026 0.000 1.002 218 V HN 0.568 nan 8.190 nan 0.000 0.464 219 P HA 0.265 nan 4.420 nan 0.000 0.272 219 P C 0.752 178.091 177.300 0.066 0.000 1.230 219 P CA -0.308 62.885 63.100 0.156 0.000 0.788 219 P CB 0.690 32.511 31.700 0.202 0.000 0.949 220 R N 0.421 120.904 120.500 -0.030 0.000 2.148 220 R HA 0.027 4.363 4.340 -0.007 0.000 0.227 220 R C 0.687 176.823 176.300 -0.274 0.000 1.103 220 R CA 0.986 56.915 56.100 -0.286 0.000 0.983 220 R CB -0.405 29.498 30.300 -0.661 0.000 0.874 220 R HN 0.423 nan 8.270 nan 0.000 0.451 221 V N -3.560 116.227 119.914 -0.212 0.000 3.159 221 V HA 0.492 4.608 4.120 -0.007 0.000 0.308 221 V C -2.905 173.191 176.094 0.002 0.000 1.190 221 V CA -3.364 58.819 62.300 -0.194 0.000 1.037 221 V CB 2.239 33.734 31.823 -0.547 0.000 1.060 221 V HN -0.233 nan 8.190 nan 0.000 0.437 222 P HA 0.312 nan 4.420 nan 0.000 0.267 222 P C -0.387 177.085 177.300 0.287 0.000 1.209 222 P CA 0.197 63.378 63.100 0.135 0.000 0.763 222 P CB 0.230 31.989 31.700 0.098 0.000 0.816 223 L N 4.153 125.578 121.223 0.337 0.000 2.399 223 L HA 0.143 4.478 4.340 -0.007 0.000 0.257 223 L C 0.614 177.810 176.870 0.543 0.000 1.236 223 L CA 0.134 55.233 54.840 0.432 0.000 1.144 223 L CB -0.297 41.912 42.059 0.250 0.000 1.379 223 L HN 0.418 nan 8.230 nan 0.000 0.414 224 D N -0.236 120.445 120.400 0.468 0.000 2.462 224 D HA 0.011 4.646 4.640 -0.007 0.000 0.221 224 D C 0.393 176.844 176.300 0.251 0.000 1.173 224 D CA -0.328 53.852 54.000 0.300 0.000 0.831 224 D CB 0.308 41.234 40.800 0.210 0.000 1.001 224 D HN 0.596 nan 8.370 nan 0.000 0.499 225 E N 0.132 120.501 120.200 0.283 0.000 2.222 225 E HA 0.377 4.723 4.350 -0.007 0.000 0.272 225 E C -0.560 176.100 176.600 0.101 0.000 0.982 225 E CA -0.880 55.593 56.400 0.121 0.000 0.842 225 E CB 1.582 31.257 29.700 -0.041 0.000 1.144 225 E HN -0.021 nan 8.360 nan 0.000 0.397 226 E N 1.522 121.742 120.200 0.034 0.000 2.390 226 E HA 0.290 4.636 4.350 -0.007 0.000 0.261 226 E C -0.435 176.234 176.600 0.115 0.000 1.076 226 E CA -0.142 56.285 56.400 0.045 0.000 0.905 226 E CB 0.876 30.577 29.700 0.001 0.000 0.984 226 E HN 0.347 nan 8.360 nan 0.000 0.427 227 L N 1.428 122.780 121.223 0.214 0.000 2.376 227 L HA 0.505 4.840 4.340 -0.007 0.000 0.258 227 L C -0.104 176.885 176.870 0.198 0.000 1.013 227 L CA -1.014 53.939 54.840 0.188 0.000 0.822 227 L CB 2.030 44.243 42.059 0.256 0.000 1.388 227 L HN 0.347 nan 8.230 nan 0.000 0.413 228 R N 0.885 121.432 120.500 0.077 0.000 2.500 228 R HA 0.522 4.858 4.340 -0.007 0.000 0.275 228 R C -0.545 175.750 176.300 -0.008 0.000 1.051 228 R CA -0.578 55.552 56.100 0.050 0.000 1.088 228 R CB 1.494 31.755 30.300 -0.066 0.000 1.063 228 R HN 0.507 nan 8.270 nan 0.000 0.511 229 M N 3.007 122.592 119.600 -0.025 0.000 2.264 229 M HA 0.424 4.900 4.480 -0.007 0.000 0.352 229 M C -1.284 174.727 176.300 -0.483 0.000 1.173 229 M CA -0.134 54.912 55.300 -0.425 0.000 1.075 229 M CB 0.766 33.354 32.600 -0.019 0.000 1.621 229 M HN 0.499 nan 8.290 nan 0.000 0.457 230 I N 4.085 124.105 120.570 -0.916 0.000 2.619 230 I HA 0.417 4.582 4.170 -0.007 0.000 0.292 230 I C -1.569 174.006 176.117 -0.903 0.000 1.100 230 I CA -0.517 60.228 61.300 -0.925 0.000 1.043 230 I CB 2.194 39.302 38.000 -1.488 0.000 1.239 230 I HN 0.548 nan 8.210 nan 0.000 0.420 231 F N 4.290 124.074 119.950 -0.277 0.000 2.458 231 F HA 0.559 5.084 4.527 -0.004 0.000 0.336 231 F C 0.039 175.795 175.800 -0.074 0.000 1.114 231 F CA -0.452 57.457 58.000 -0.151 0.000 0.987 231 F CB 1.475 40.295 39.000 -0.300 0.000 1.130 231 F HN 0.493 nan 8.300 nan 0.000 0.458 232 D N -0.046 120.539 120.400 0.308 0.000 2.759 232 D HA 0.511 5.147 4.640 -0.007 0.000 0.321 232 D C -1.308 175.133 176.300 0.236 0.000 1.267 232 D CA -0.630 53.525 54.000 0.258 0.000 0.933 232 D CB 1.812 42.837 40.800 0.375 0.000 1.431 232 D HN 0.428 nan 8.370 nan 0.000 0.504 233 T N -2.852 111.859 114.554 0.262 0.000 2.909 233 T HA 0.777 5.123 4.350 -0.007 0.000 0.299 233 T C -0.842 173.958 174.700 0.167 0.000 1.073 233 T CA -0.717 61.483 62.100 0.166 0.000 0.999 233 T CB 2.201 71.107 68.868 0.062 0.000 1.098 233 T HN 0.481 nan 8.240 nan 0.000 0.477 234 E N 0.971 121.213 120.200 0.069 0.000 2.366 234 E HA 0.534 4.880 4.350 -0.007 0.000 0.278 234 E C -1.181 175.349 176.600 -0.118 0.000 0.923 234 E CA -1.077 55.264 56.400 -0.099 0.000 0.761 234 E CB 2.825 32.459 29.700 -0.110 0.000 1.231 234 E HN 0.522 nan 8.360 nan 0.000 0.443 235 V N 2.337 122.076 119.914 -0.292 0.000 2.546 235 V HA 0.260 4.376 4.120 -0.007 0.000 0.284 235 V C -0.672 175.211 176.094 -0.351 0.000 1.050 235 V CA -0.046 62.107 62.300 -0.245 0.000 0.981 235 V CB 0.244 31.850 31.823 -0.362 0.000 0.990 235 V HN 0.511 nan 8.190 nan 0.000 0.474 236 F N 6.199 126.056 119.950 -0.156 0.000 2.347 236 F HA 0.427 4.948 4.527 -0.009 0.000 0.366 236 F C -1.304 174.410 175.800 -0.142 0.000 1.107 236 F CA -1.949 55.955 58.000 -0.160 0.000 1.058 236 F CB 1.811 40.739 39.000 -0.120 0.000 1.236 236 F HN 0.402 nan 8.300 nan 0.000 0.456 237 P HA -0.009 nan 4.420 nan 0.000 0.233 237 P C -0.665 176.654 177.300 0.032 0.000 1.167 237 P CA 0.980 64.067 63.100 -0.023 0.000 0.770 237 P CB 0.065 31.669 31.700 -0.160 0.000 0.837 238 F N -3.200 116.877 119.950 0.212 0.000 2.817 238 F HA 0.699 5.220 4.527 -0.009 0.000 0.317 238 F C -0.797 175.090 175.800 0.145 0.000 1.168 238 F CA -2.607 55.476 58.000 0.139 0.000 0.911 238 F CB -0.009 39.023 39.000 0.054 0.000 1.337 238 F HN -0.243 nan 8.300 nan 0.000 0.464 239 A N 1.092 124.098 122.820 0.310 0.000 2.565 239 A HA 0.484 4.800 4.320 -0.007 0.000 0.237 239 A C 0.233 177.966 177.584 0.248 0.000 1.053 239 A CA 0.915 53.064 52.037 0.186 0.000 0.755 239 A CB -0.135 18.930 19.000 0.107 0.000 0.980 239 A HN 0.925 nan 8.150 nan 0.000 0.506 240 T N 0.755 115.415 114.554 0.177 0.000 2.804 240 T HA 0.557 4.902 4.350 -0.007 0.000 0.272 240 T C 1.740 176.526 174.700 0.144 0.000 0.986 240 T CA 0.542 62.771 62.100 0.215 0.000 0.999 240 T CB 0.883 69.957 68.868 0.343 0.000 1.307 240 T HN 1.673 nan 8.240 nan 0.000 0.586 241 A N 0.242 123.148 122.820 0.143 0.000 1.771 241 A HA -0.233 4.083 4.320 -0.007 0.000 0.290 241 A C 1.907 179.592 177.584 0.168 0.000 3.024 241 A CA 3.477 55.602 52.037 0.146 0.000 0.911 241 A CB -1.686 17.352 19.000 0.063 0.000 0.802 241 A HN 1.081 nan 8.150 nan 0.000 0.514 242 G N -3.059 105.814 108.800 0.121 0.000 2.682 242 G HA2 0.373 4.329 3.960 -0.007 0.000 0.200 242 G HA3 0.373 4.329 3.960 -0.007 0.000 0.200 242 G C 0.386 175.210 174.900 -0.127 0.000 1.179 242 G CA 0.467 45.569 45.100 0.003 0.000 0.718 242 G HN 0.846 nan 8.290 nan 0.000 0.685 243 V N 2.747 122.492 119.914 -0.282 0.000 2.963 243 V HA 0.174 4.289 4.120 -0.007 0.000 0.282 243 V C 1.362 177.268 176.094 -0.313 0.000 1.426 243 V CA 0.201 62.189 62.300 -0.521 0.000 1.447 243 V CB -0.552 30.544 31.823 -1.212 0.000 0.849 243 V HN 0.652 nan 8.190 nan 0.000 0.500 244 A N 4.674 127.327 122.820 -0.278 0.000 2.325 244 A HA 0.213 4.529 4.320 -0.007 0.000 0.260 244 A C 0.869 178.413 177.584 -0.067 0.000 1.133 244 A CA -0.108 51.848 52.037 -0.135 0.000 0.801 244 A CB -0.079 18.852 19.000 -0.115 0.000 1.092 244 A HN 0.949 nan 8.150 nan 0.000 0.504 245 N N 0.450 119.155 118.700 0.008 0.000 2.454 245 N HA 0.058 4.793 4.740 -0.007 0.000 0.285 245 N C 0.683 176.220 175.510 0.046 0.000 1.233 245 N CA 0.261 53.350 53.050 0.066 0.000 1.036 245 N CB -0.368 38.167 38.487 0.080 0.000 1.423 245 N HN 0.549 nan 8.380 nan 0.000 0.495 246 I N -0.383 120.215 120.570 0.047 0.000 3.645 246 I HA 0.431 4.596 4.170 -0.007 0.000 0.300 246 I C 0.887 177.034 176.117 0.050 0.000 1.260 246 I CA -0.096 61.215 61.300 0.018 0.000 1.365 246 I CB -0.188 37.797 38.000 -0.024 0.000 1.077 246 I HN 0.366 nan 8.210 nan 0.000 0.439 247 G N 2.264 111.124 108.800 0.099 0.000 2.712 247 G HA2 -0.079 3.876 3.960 -0.007 0.000 0.686 247 G HA3 -0.079 3.876 3.960 -0.007 0.000 0.686 247 G C -0.803 174.147 174.900 0.084 0.000 1.181 247 G CA -0.735 44.431 45.100 0.110 0.000 0.762 247 G HN 0.284 nan 8.290 nan 0.000 0.641 248 L N 2.926 124.192 121.223 0.071 0.000 2.439 248 L HA 0.388 4.723 4.340 -0.007 0.000 0.269 248 L C -0.989 175.931 176.870 0.083 0.000 1.179 248 L CA -1.527 53.344 54.840 0.051 0.000 0.828 248 L CB 0.651 42.721 42.059 0.018 0.000 1.106 248 L HN 0.516 nan 8.230 nan 0.000 0.467 249 P HA 0.146 nan 4.420 nan 0.000 0.274 249 P C -1.364 176.045 177.300 0.182 0.000 1.256 249 P CA -0.528 62.614 63.100 0.071 0.000 0.795 249 P CB 0.794 32.476 31.700 -0.030 0.000 1.038 250 K N 1.727 122.194 120.400 0.113 0.000 2.185 250 K HA 0.278 4.593 4.320 -0.007 0.000 0.269 250 K C -1.831 174.841 176.600 0.120 0.000 0.987 250 K CA -1.838 54.511 56.287 0.103 0.000 0.865 250 K CB 0.904 33.433 32.500 0.048 0.000 1.090 250 K HN 0.204 nan 8.250 nan 0.000 0.450 251 P HA -0.296 nan 4.420 nan 0.000 0.216 251 P C 0.940 178.277 177.300 0.061 0.000 1.150 251 P CA 1.375 64.548 63.100 0.121 0.000 0.843 251 P CB 0.164 31.904 31.700 0.068 0.000 0.787 252 E N -0.864 119.358 120.200 0.037 0.000 2.160 252 E HA -0.232 4.114 4.350 -0.007 0.000 0.195 252 E C 1.284 177.896 176.600 0.019 0.000 0.991 252 E CA 1.302 57.714 56.400 0.021 0.000 0.810 252 E CB -0.827 28.880 29.700 0.012 0.000 0.742 252 E HN 0.239 nan 8.360 nan 0.000 0.466 253 N N 0.605 119.319 118.700 0.023 0.000 2.368 253 N HA 0.069 4.805 4.740 -0.007 0.000 0.176 253 N C 1.975 177.491 175.510 0.010 0.000 1.021 253 N CA 0.524 53.581 53.050 0.012 0.000 0.888 253 N CB -0.092 38.400 38.487 0.008 0.000 0.995 253 N HN 0.195 nan 8.380 nan 0.000 0.437 254 L N 0.604 121.840 121.223 0.021 0.000 2.141 254 L HA -0.014 4.322 4.340 -0.007 0.000 0.209 254 L C 2.075 178.953 176.870 0.014 0.000 1.094 254 L CA 0.921 55.767 54.840 0.010 0.000 0.763 254 L CB -0.105 41.969 42.059 0.025 0.000 0.908 254 L HN 0.053 nan 8.230 nan 0.000 0.437 255 R N -0.704 119.809 120.500 0.021 0.000 2.276 255 R HA -0.042 4.294 4.340 -0.007 0.000 0.203 255 R C 0.212 176.519 176.300 0.011 0.000 1.017 255 R CA 0.220 56.330 56.100 0.016 0.000 1.010 255 R CB -0.047 30.263 30.300 0.017 0.000 0.900 255 R HN 0.133 nan 8.270 nan 0.000 0.469 256 D N 0.306 120.711 120.400 0.008 0.000 2.412 256 D HA 0.054 4.689 4.640 -0.007 0.000 0.224 256 D C 0.112 176.415 176.300 0.004 0.000 1.093 256 D CA -0.278 53.725 54.000 0.005 0.000 0.850 256 D CB 0.675 41.476 40.800 0.002 0.000 1.046 256 D HN -0.123 nan 8.370 nan 0.000 0.507 257 N N 1.356 120.062 118.700 0.010 0.000 2.585 257 N HA -0.145 4.590 4.740 -0.007 0.000 0.188 257 N C 1.490 177.002 175.510 0.004 0.000 1.102 257 N CA 0.523 53.584 53.050 0.017 0.000 0.920 257 N CB 0.072 38.579 38.487 0.034 0.000 0.963 257 N HN 0.441 nan 8.380 nan 0.000 0.447 258 S N -0.884 114.814 115.700 -0.004 0.000 2.558 258 S HA 0.171 4.637 4.470 -0.007 0.000 0.217 258 S C 1.365 175.945 174.600 -0.035 0.000 0.975 258 S CA 0.243 58.433 58.200 -0.017 0.000 0.912 258 S CB 0.296 63.490 63.200 -0.009 0.000 0.776 258 S HN 0.161 nan 8.310 nan 0.000 0.526 259 K N 0.925 121.307 120.400 -0.030 0.000 2.474 259 K HA 0.176 4.491 4.320 -0.007 0.000 0.204 259 K C 0.619 177.194 176.600 -0.043 0.000 1.220 259 K CA 0.495 56.759 56.287 -0.038 0.000 0.966 259 K CB 0.164 32.649 32.500 -0.025 0.000 1.049 259 K HN 0.460 nan 8.250 nan 0.000 0.554 260 N N 0.461 119.141 118.700 -0.033 0.000 2.322 260 N HA -0.008 4.728 4.740 -0.007 0.000 0.194 260 N C -0.601 174.882 175.510 -0.046 0.000 1.126 260 N CA 0.165 53.196 53.050 -0.031 0.000 0.845 260 N CB 0.482 38.961 38.487 -0.013 0.000 0.976 260 N HN -0.240 nan 8.380 nan 0.000 0.475 261 T N 1.111 115.620 114.554 -0.074 0.000 2.840 261 T HA 0.277 4.622 4.350 -0.007 0.000 0.287 261 T C -0.485 174.110 174.700 -0.176 0.000 0.991 261 T CA -0.678 61.352 62.100 -0.118 0.000 0.964 261 T CB 1.645 70.445 68.868 -0.115 0.000 0.954 261 T HN 0.181 nan 8.240 nan 0.000 0.438 262 M N 3.951 123.434 119.600 -0.195 0.000 2.200 262 M HA 0.353 4.829 4.480 -0.007 0.000 0.355 262 M C -0.808 175.292 176.300 -0.333 0.000 1.283 262 M CA 0.110 55.268 55.300 -0.237 0.000 1.124 262 M CB 0.153 32.600 32.600 -0.255 0.000 1.625 262 M HN 0.385 nan 8.290 nan 0.000 0.463 263 K N 4.666 124.862 120.400 -0.339 0.000 2.394 263 K HA 0.491 4.807 4.320 -0.007 0.000 0.260 263 K C -1.441 175.074 176.600 -0.141 0.000 0.967 263 K CA -0.746 55.303 56.287 -0.396 0.000 0.855 263 K CB 2.188 34.236 32.500 -0.754 0.000 1.101 263 K HN 0.510 nan 8.250 nan 0.000 0.433 264 V N 3.125 122.913 119.914 -0.211 0.000 2.350 264 V HA -0.003 4.112 4.120 -0.007 0.000 0.276 264 V C 0.763 176.940 176.094 0.139 0.000 1.028 264 V CA -0.274 61.923 62.300 -0.172 0.000 0.860 264 V CB 1.146 32.501 31.823 -0.780 0.000 0.990 264 V HN 0.789 nan 8.190 nan 0.000 0.453 265 D N 4.778 125.322 120.400 0.240 0.000 2.149 265 D HA -0.009 4.626 4.640 -0.007 0.000 0.201 265 D C 0.251 176.724 176.300 0.289 0.000 0.972 265 D CA 1.139 55.265 54.000 0.210 0.000 0.835 265 D CB 0.443 41.171 40.800 -0.121 0.000 0.966 265 D HN 0.656 nan 8.370 nan 0.000 0.476 266 W N -1.635 119.796 121.300 0.219 0.000 3.173 266 W HA 0.463 5.117 4.660 -0.009 0.000 0.313 266 W C -1.962 174.639 176.519 0.137 0.000 1.228 266 W CA -0.996 56.433 57.345 0.140 0.000 1.185 266 W CB 0.345 29.810 29.460 0.009 0.000 1.390 266 W HN -0.308 nan 8.180 nan 0.000 0.568 267 V N 2.461 122.684 119.914 0.516 0.000 2.656 267 V HA 0.747 4.863 4.120 -0.007 0.000 0.307 267 V C -0.890 175.457 176.094 0.421 0.000 1.051 267 V CA -0.792 61.840 62.300 0.555 0.000 0.893 267 V CB 2.044 34.222 31.823 0.592 0.000 0.999 267 V HN 0.664 nan 8.190 nan 0.000 0.426 268 R N 4.184 124.943 120.500 0.432 0.000 2.621 268 R HA 0.827 5.162 4.340 -0.007 0.000 0.284 268 R C -1.809 174.538 176.300 0.078 0.000 0.998 268 R CA -0.641 55.517 56.100 0.095 0.000 0.895 268 R CB 2.591 32.884 30.300 -0.012 0.000 1.195 268 R HN 0.534 nan 8.270 nan 0.000 0.450 269 V N 3.093 122.854 119.914 -0.255 0.000 2.709 269 V HA 0.538 4.654 4.120 -0.007 0.000 0.308 269 V C -1.329 174.392 176.094 -0.621 0.000 1.062 269 V CA -0.853 61.282 62.300 -0.274 0.000 0.901 269 V CB 1.856 33.602 31.823 -0.128 0.000 1.003 269 V HN 0.631 nan 8.190 nan 0.000 0.425 270 Y N 2.587 122.678 120.300 -0.349 0.000 2.545 270 Y HA 0.699 5.244 4.550 -0.008 0.000 0.348 270 Y C 0.056 175.875 175.900 -0.135 0.000 1.002 270 Y CA -1.016 56.940 58.100 -0.240 0.000 1.039 270 Y CB 2.299 40.589 38.460 -0.284 0.000 1.271 270 Y HN 0.644 nan 8.280 nan 0.000 0.467 271 K N 1.431 121.933 120.400 0.169 0.000 2.395 271 K HA 0.757 5.072 4.320 -0.007 0.000 0.247 271 K C -1.790 174.936 176.600 0.210 0.000 0.973 271 K CA -0.888 55.513 56.287 0.191 0.000 0.828 271 K CB 2.092 34.549 32.500 -0.071 0.000 1.272 271 K HN 0.583 nan 8.250 nan 0.000 0.439 272 L N 2.131 123.375 121.223 0.036 0.000 2.326 272 L HA 0.437 4.772 4.340 -0.007 0.000 0.278 272 L C -0.119 176.692 176.870 -0.099 0.000 1.092 272 L CA -0.895 53.806 54.840 -0.231 0.000 0.810 272 L CB 1.461 43.306 42.059 -0.356 0.000 1.153 272 L HN 0.592 nan 8.230 nan 0.000 0.439 273 V N -1.317 118.525 119.914 -0.119 0.000 3.040 273 V HA 0.814 4.930 4.120 -0.007 0.000 0.312 273 V C -0.915 175.130 176.094 -0.081 0.000 1.115 273 V CA -0.586 61.674 62.300 -0.067 0.000 0.998 273 V CB 1.898 33.698 31.823 -0.038 0.000 1.042 273 V HN 0.877 nan 8.190 nan 0.000 0.433 274 D N 0.000 120.367 120.400 -0.055 0.000 6.856 274 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 274 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 274 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683