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 1fx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDDLSFKFKN FSQNGKDLSF QGNASVIETG VLQLNKVGNN LPDETGGIAR DATA SEQUENCE YIAPIHIWNC NTGELASFIT SFSFFMETSA NPKAATDGLT FFLAPPDSPL DATA SEQUENCE RRAGGYFGLF NDTKcXDSSY QTVAVEFDTI GSPVNFWDPG FPHIGIDVNc DATA SEQUENCE VKSINAERWN KRYGLNNVAN VEIIYEASSK TLTASLTYPS DQTSISVTSI DATA SEQUENCE VDLKEILPEW VSVGFSGSTY IGRQATHEVL NWYFTSTFIN T 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.757 174.600 0.262 0.000 1.055 1 S CA 0.000 58.352 58.200 0.254 0.000 1.107 1 S CB 0.000 63.327 63.200 0.212 0.000 0.593 2 D N 0.370 120.903 120.400 0.221 0.000 2.324 2 D HA 0.196 4.838 4.640 0.003 0.000 0.212 2 D C -0.728 175.738 176.300 0.276 0.000 0.984 2 D CA 0.739 54.908 54.000 0.282 0.000 0.885 2 D CB 0.155 41.046 40.800 0.151 0.000 0.996 2 D HN 0.469 nan 8.370 nan 0.000 0.505 3 D N 0.386 120.886 120.400 0.167 0.000 2.619 3 D HA 0.517 5.158 4.640 0.003 0.000 0.241 3 D C -0.970 175.387 176.300 0.095 0.000 1.087 3 D CA -0.467 53.594 54.000 0.102 0.000 0.851 3 D CB 2.852 43.694 40.800 0.069 0.000 1.474 3 D HN -0.117 nan 8.370 nan 0.000 0.478 4 L N 0.875 122.133 121.223 0.058 0.000 2.513 4 L HA 0.673 5.015 4.340 0.003 0.000 0.261 4 L C -1.602 175.247 176.870 -0.035 0.000 0.945 4 L CA -0.090 54.797 54.840 0.078 0.000 0.848 4 L CB 2.182 44.347 42.059 0.176 0.000 1.334 4 L HN 0.320 nan 8.230 nan 0.000 0.407 5 S N 3.418 119.082 115.700 -0.059 0.000 2.543 5 S HA 0.871 5.343 4.470 0.003 0.000 0.273 5 S C -1.589 172.917 174.600 -0.157 0.000 1.152 5 S CA -0.413 57.643 58.200 -0.240 0.000 0.910 5 S CB 0.722 63.819 63.200 -0.171 0.000 1.105 5 S HN 0.753 nan 8.310 nan 0.000 0.465 6 F N 1.428 121.185 119.950 -0.322 0.000 2.645 6 F HA 0.813 5.342 4.527 0.004 0.000 0.310 6 F C -1.036 174.576 175.800 -0.312 0.000 1.102 6 F CA -0.925 56.852 58.000 -0.372 0.000 0.952 6 F CB 1.429 40.057 39.000 -0.620 0.000 1.326 6 F HN 0.559 nan 8.300 nan 0.000 0.456 7 K N 2.073 122.501 120.400 0.048 0.000 2.535 7 K HA 0.562 4.884 4.320 0.003 0.000 0.250 7 K C -2.490 174.108 176.600 -0.002 0.000 0.948 7 K CA -0.516 55.857 56.287 0.143 0.000 0.796 7 K CB 1.701 34.324 32.500 0.204 0.000 1.216 7 K HN 0.716 nan 8.250 nan 0.000 0.432 8 F N 3.865 123.890 119.950 0.124 0.000 2.375 8 F HA 0.367 4.896 4.527 0.003 0.000 0.361 8 F C 1.100 176.847 175.800 -0.088 0.000 1.117 8 F CA -0.578 57.380 58.000 -0.071 0.000 1.037 8 F CB 1.799 40.619 39.000 -0.300 0.000 1.192 8 F HN 0.500 nan 8.300 nan 0.000 0.452 9 K N 1.659 122.107 120.400 0.079 0.000 2.296 9 K HA 0.001 4.323 4.320 0.003 0.000 0.200 9 K C 0.006 176.627 176.600 0.035 0.000 1.048 9 K CA 0.702 57.031 56.287 0.070 0.000 0.966 9 K CB -0.031 32.502 32.500 0.056 0.000 0.754 9 K HN 0.723 nan 8.250 nan 0.000 0.466 10 N N -1.172 117.492 118.700 -0.060 0.000 3.356 10 N HA 0.174 4.915 4.740 0.003 0.000 0.246 10 N C -1.426 173.954 175.510 -0.216 0.000 1.480 10 N CA -0.793 52.220 53.050 -0.061 0.000 0.877 10 N CB 0.279 38.827 38.487 0.101 0.000 1.431 10 N HN -0.228 nan 8.380 nan 0.000 0.500 11 F N 0.173 120.256 119.950 0.221 0.000 2.508 11 F HA 0.693 5.221 4.527 0.003 0.000 0.325 11 F C 0.528 176.436 175.800 0.180 0.000 1.090 11 F CA -0.637 57.496 58.000 0.221 0.000 0.945 11 F CB 2.248 41.328 39.000 0.133 0.000 1.156 11 F HN 0.593 nan 8.300 nan 0.000 0.463 12 S N 0.904 116.820 115.700 0.360 0.000 2.525 12 S HA 0.309 4.781 4.470 0.003 0.000 0.290 12 S C 0.387 175.114 174.600 0.211 0.000 1.152 12 S CA -0.836 57.507 58.200 0.238 0.000 1.072 12 S CB 1.803 65.116 63.200 0.188 0.000 1.027 12 S HN 0.768 nan 8.310 nan 0.000 0.500 13 Q N 1.329 121.215 119.800 0.143 0.000 2.170 13 Q HA -0.115 4.227 4.340 0.003 0.000 0.203 13 Q C 0.954 177.009 176.000 0.092 0.000 0.976 13 Q CA 1.309 57.169 55.803 0.096 0.000 0.858 13 Q CB -0.213 28.559 28.738 0.057 0.000 0.907 13 Q HN 0.876 nan 8.270 nan 0.000 0.433 14 N N -0.082 118.680 118.700 0.103 0.000 2.320 14 N HA 0.058 4.799 4.740 0.003 0.000 0.237 14 N C 0.040 175.623 175.510 0.123 0.000 1.129 14 N CA 0.105 53.211 53.050 0.094 0.000 0.854 14 N CB 0.234 38.764 38.487 0.071 0.000 1.083 14 N HN -0.035 nan 8.380 nan 0.000 0.504 15 G N 0.776 109.681 108.800 0.174 0.000 2.544 15 G HA2 0.123 4.085 3.960 0.003 0.000 0.242 15 G HA3 0.123 4.085 3.960 0.003 0.000 0.242 15 G C 0.629 175.633 174.900 0.173 0.000 1.247 15 G CA -0.365 44.858 45.100 0.205 0.000 0.840 15 G HN 0.163 nan 8.290 nan 0.000 0.578 16 K N 0.416 120.895 120.400 0.132 0.000 2.402 16 K HA 0.081 4.403 4.320 0.003 0.000 0.204 16 K C 0.545 177.160 176.600 0.025 0.000 1.056 16 K CA 0.147 56.479 56.287 0.076 0.000 1.069 16 K CB 1.143 33.669 32.500 0.043 0.000 0.888 16 K HN 0.659 nan 8.250 nan 0.000 0.546 17 D N 0.183 120.618 120.400 0.059 0.000 2.368 17 D HA 0.085 4.727 4.640 0.003 0.000 0.218 17 D C 0.281 176.514 176.300 -0.111 0.000 1.112 17 D CA -0.156 53.809 54.000 -0.058 0.000 0.834 17 D CB 0.102 40.902 40.800 0.000 0.000 0.953 17 D HN 0.008 nan 8.370 nan 0.000 0.505 18 L N -0.150 121.021 121.223 -0.088 0.000 2.354 18 L HA 0.473 4.815 4.340 0.003 0.000 0.269 18 L C -0.257 176.315 176.870 -0.496 0.000 1.005 18 L CA -1.025 53.643 54.840 -0.287 0.000 0.819 18 L CB 2.254 44.084 42.059 -0.381 0.000 1.311 18 L HN -0.126 nan 8.230 nan 0.000 0.423 19 S N 1.430 116.796 115.700 -0.558 0.000 2.454 19 S HA 0.747 5.218 4.470 0.003 0.000 0.306 19 S C -0.992 173.251 174.600 -0.594 0.000 1.100 19 S CA -0.409 57.537 58.200 -0.423 0.000 1.087 19 S CB 0.474 63.536 63.200 -0.229 0.000 1.019 19 S HN 0.304 nan 8.310 nan 0.000 0.480 20 F N 2.332 122.272 119.950 -0.017 0.000 2.538 20 F HA 0.622 5.150 4.527 0.002 0.000 0.325 20 F C 0.564 176.357 175.800 -0.013 0.000 1.066 20 F CA -0.680 57.310 58.000 -0.017 0.000 0.946 20 F CB 1.877 40.863 39.000 -0.023 0.000 1.199 20 F HN 0.431 nan 8.300 nan 0.000 0.473 21 Q N 0.457 120.368 119.800 0.185 0.000 2.345 21 Q HA 0.569 4.911 4.340 0.003 0.000 0.275 21 Q C 0.093 176.143 176.000 0.083 0.000 1.063 21 Q CA -0.454 55.408 55.803 0.098 0.000 0.819 21 Q CB 2.815 31.585 28.738 0.053 0.000 1.356 21 Q HN 0.963 nan 8.270 nan 0.000 0.418 22 G N 2.183 111.014 108.800 0.051 0.000 2.528 22 G HA2 -0.289 3.673 3.960 0.003 0.000 0.262 22 G HA3 -0.289 3.673 3.960 0.003 0.000 0.262 22 G C -0.255 174.662 174.900 0.028 0.000 1.200 22 G CA -0.103 45.017 45.100 0.034 0.000 0.951 22 G HN 0.651 nan 8.290 nan 0.000 0.566 23 N N 2.181 120.893 118.700 0.020 0.000 2.546 23 N HA 0.508 5.249 4.740 0.003 0.000 0.286 23 N C 0.417 175.919 175.510 -0.013 0.000 1.259 23 N CA 0.707 53.755 53.050 -0.003 0.000 0.939 23 N CB 0.686 39.170 38.487 -0.005 0.000 1.243 23 N HN 0.938 nan 8.380 nan 0.000 0.511 24 A N 0.654 123.481 122.820 0.012 0.000 2.306 24 A HA 0.804 5.125 4.320 0.003 0.000 0.330 24 A C 0.302 177.799 177.584 -0.145 0.000 1.146 24 A CA -0.337 51.709 52.037 0.016 0.000 0.827 24 A CB 0.896 19.982 19.000 0.143 0.000 1.178 24 A HN 0.266 nan 8.150 nan 0.000 0.490 25 S N -0.764 114.801 115.700 -0.226 0.000 2.645 25 S HA 0.455 4.927 4.470 0.003 0.000 0.268 25 S C -1.334 173.099 174.600 -0.278 0.000 1.110 25 S CA -0.655 57.216 58.200 -0.548 0.000 0.823 25 S CB 0.336 63.256 63.200 -0.466 0.000 1.091 25 S HN 1.134 nan 8.310 nan 0.000 0.466 26 V N 2.587 122.348 119.914 -0.255 0.000 2.383 26 V HA 0.473 4.595 4.120 0.003 0.000 0.275 26 V C 0.601 176.663 176.094 -0.053 0.000 1.036 26 V CA -0.601 61.654 62.300 -0.075 0.000 0.889 26 V CB 0.397 32.256 31.823 0.059 0.000 0.985 26 V HN 0.845 nan 8.190 nan 0.000 0.459 27 I N 1.606 122.166 120.570 -0.017 0.000 3.078 27 I HA 0.634 4.806 4.170 0.003 0.000 0.318 27 I C 1.547 177.689 176.117 0.042 0.000 1.016 27 I CA -0.292 61.009 61.300 0.002 0.000 1.130 27 I CB 0.858 38.860 38.000 0.003 0.000 1.397 27 I HN 0.583 nan 8.210 nan 0.000 0.570 28 E N 1.084 121.306 120.200 0.037 0.000 2.219 28 E HA -0.195 4.157 4.350 0.003 0.000 0.198 28 E C 1.742 178.384 176.600 0.070 0.000 0.998 28 E CA 2.189 58.619 56.400 0.050 0.000 0.818 28 E CB -1.591 28.132 29.700 0.037 0.000 0.741 28 E HN 0.888 nan 8.360 nan 0.000 0.477 29 T N -3.946 110.656 114.554 0.082 0.000 3.118 29 T HA 0.375 4.727 4.350 0.003 0.000 0.260 29 T C 1.831 176.609 174.700 0.130 0.000 1.139 29 T CA 0.883 63.042 62.100 0.099 0.000 1.085 29 T CB 0.172 69.106 68.868 0.110 0.000 0.934 29 T HN 1.507 nan 8.240 nan 0.000 0.518 30 G N 0.447 109.336 108.800 0.148 0.000 2.132 30 G HA2 -0.172 3.790 3.960 0.003 0.000 0.228 30 G HA3 -0.172 3.790 3.960 0.003 0.000 0.228 30 G C -0.089 174.991 174.900 0.300 0.000 1.000 30 G CA -0.129 45.097 45.100 0.210 0.000 0.693 30 G HN 0.649 nan 8.290 nan 0.000 0.515 31 V N 0.627 120.678 119.914 0.229 0.000 2.547 31 V HA 0.702 4.824 4.120 0.003 0.000 0.299 31 V C 0.425 176.525 176.094 0.010 0.000 1.040 31 V CA -0.908 61.518 62.300 0.211 0.000 0.913 31 V CB 1.835 33.776 31.823 0.196 0.000 0.992 31 V HN 0.472 nan 8.190 nan 0.000 0.449 32 L N 4.319 125.404 121.223 -0.229 0.000 2.268 32 L HA 0.407 4.749 4.340 0.003 0.000 0.289 32 L C 0.058 176.754 176.870 -0.290 0.000 1.064 32 L CA 0.509 55.070 54.840 -0.466 0.000 0.824 32 L CB 0.762 42.178 42.059 -1.073 0.000 1.202 32 L HN 0.787 nan 8.230 nan 0.000 0.433 33 Q N 4.247 123.936 119.800 -0.185 0.000 2.349 33 Q HA 0.247 4.589 4.340 0.003 0.000 0.254 33 Q C 0.410 176.344 176.000 -0.109 0.000 0.980 33 Q CA -0.312 55.406 55.803 -0.142 0.000 0.924 33 Q CB 0.999 29.678 28.738 -0.099 0.000 1.209 33 Q HN 0.909 nan 8.270 nan 0.000 0.445 34 L N 3.003 124.165 121.223 -0.102 0.000 2.201 34 L HA -0.042 4.300 4.340 0.003 0.000 0.212 34 L C 0.411 177.288 176.870 0.012 0.000 1.105 34 L CA 0.854 55.666 54.840 -0.046 0.000 0.775 34 L CB -0.428 41.595 42.059 -0.060 0.000 0.913 34 L HN 0.671 nan 8.230 nan 0.000 0.440 35 N N -0.747 117.969 118.700 0.027 0.000 2.591 35 N HA 0.374 5.116 4.740 0.003 0.000 0.263 35 N C -1.192 174.330 175.510 0.020 0.000 1.308 35 N CA -1.095 51.982 53.050 0.044 0.000 0.837 35 N CB 1.449 40.001 38.487 0.107 0.000 1.548 35 N HN -0.042 nan 8.380 nan 0.000 0.493 36 K N -0.275 120.132 120.400 0.011 0.000 2.185 36 K HA 0.766 5.088 4.320 0.003 0.000 0.240 36 K C -0.498 176.106 176.600 0.006 0.000 0.983 36 K CA -0.939 55.346 56.287 -0.003 0.000 0.873 36 K CB 1.819 34.309 32.500 -0.017 0.000 1.118 36 K HN 0.451 nan 8.250 nan 0.000 0.441 37 V N -2.936 116.977 119.914 -0.002 0.000 3.103 37 V HA 0.957 5.078 4.120 0.003 0.000 0.318 37 V C 0.111 176.200 176.094 -0.009 0.000 1.114 37 V CA -0.053 62.245 62.300 -0.002 0.000 1.020 37 V CB 0.895 32.716 31.823 -0.003 0.000 1.085 37 V HN 1.202 nan 8.190 nan 0.000 0.446 38 G N 1.618 110.410 108.800 -0.013 0.000 2.326 38 G HA2 0.084 4.046 3.960 0.003 0.000 0.413 38 G HA3 0.084 4.046 3.960 0.003 0.000 0.413 38 G C -0.402 174.484 174.900 -0.024 0.000 1.444 38 G CA -0.168 44.922 45.100 -0.017 0.000 1.002 38 G HN 1.440 nan 8.290 nan 0.000 0.649 39 N N -0.220 118.465 118.700 -0.024 0.000 2.398 39 N HA -0.013 4.728 4.740 0.003 0.000 0.188 39 N C 0.781 176.273 175.510 -0.029 0.000 1.122 39 N CA 0.677 53.708 53.050 -0.031 0.000 0.866 39 N CB -0.062 38.407 38.487 -0.030 0.000 0.970 39 N HN 0.612 nan 8.380 nan 0.000 0.462 40 N N 0.825 119.511 118.700 -0.023 0.000 2.558 40 N HA 0.161 4.903 4.740 0.003 0.000 0.281 40 N C -0.698 174.800 175.510 -0.020 0.000 1.219 40 N CA -0.192 52.846 53.050 -0.020 0.000 0.942 40 N CB 0.028 38.506 38.487 -0.016 0.000 1.241 40 N HN 0.200 nan 8.380 nan 0.000 0.511 41 L N -0.575 120.633 121.223 -0.025 0.000 2.327 41 L HA 0.610 4.952 4.340 0.003 0.000 0.258 41 L C -2.185 174.668 176.870 -0.029 0.000 1.024 41 L CA -2.204 52.623 54.840 -0.022 0.000 0.825 41 L CB 1.781 43.828 42.059 -0.019 0.000 1.386 41 L HN -0.088 nan 8.230 nan 0.000 0.417 42 P HA 0.095 nan 4.420 nan 0.000 0.271 42 P C -0.303 176.970 177.300 -0.045 0.000 1.233 42 P CA -0.338 62.751 63.100 -0.018 0.000 0.789 42 P CB 0.586 32.289 31.700 0.005 0.000 0.951 43 D N -0.050 120.312 120.400 -0.062 0.000 2.104 43 D HA -0.125 4.517 4.640 0.003 0.000 0.194 43 D C 0.102 176.332 176.300 -0.116 0.000 0.994 43 D CA 1.475 55.368 54.000 -0.178 0.000 0.830 43 D CB -0.084 40.633 40.800 -0.139 0.000 0.959 43 D HN 0.533 nan 8.370 nan 0.000 0.452 44 E N -0.022 120.225 120.200 0.079 0.000 2.081 44 E HA 0.335 4.687 4.350 0.003 0.000 0.276 44 E C -0.464 176.192 176.600 0.093 0.000 0.950 44 E CA -0.139 56.370 56.400 0.182 0.000 0.776 44 E CB 1.640 31.474 29.700 0.223 0.000 1.094 44 E HN -0.131 nan 8.360 nan 0.000 0.402 45 T N 1.697 116.300 114.554 0.081 0.000 2.907 45 T HA 0.802 5.154 4.350 0.003 0.000 0.292 45 T C -0.432 174.306 174.700 0.064 0.000 1.043 45 T CA -0.346 61.787 62.100 0.055 0.000 1.003 45 T CB 1.576 70.463 68.868 0.030 0.000 1.084 45 T HN 0.610 nan 8.240 nan 0.000 0.483 46 G N 0.449 109.279 108.800 0.050 0.000 2.488 46 G HA2 0.658 4.620 3.960 0.003 0.000 0.301 46 G HA3 0.658 4.620 3.960 0.003 0.000 0.301 46 G C -0.749 174.173 174.900 0.037 0.000 1.339 46 G CA -0.106 45.026 45.100 0.052 0.000 0.803 46 G HN 1.073 nan 8.290 nan 0.000 0.482 47 G N -1.365 107.457 108.800 0.036 0.000 2.684 47 G HA2 0.694 4.656 3.960 0.003 0.000 0.290 47 G HA3 0.694 4.656 3.960 0.003 0.000 0.290 47 G C -1.717 173.206 174.900 0.038 0.000 1.425 47 G CA -0.626 44.498 45.100 0.040 0.000 0.822 47 G HN 0.734 nan 8.290 nan 0.000 0.482 48 I N -0.042 120.568 120.570 0.066 0.000 2.722 48 I HA 0.674 4.846 4.170 0.003 0.000 0.295 48 I C -0.329 175.839 176.117 0.086 0.000 1.161 48 I CA -1.043 60.304 61.300 0.078 0.000 1.032 48 I CB 2.515 40.554 38.000 0.065 0.000 1.244 48 I HN 0.758 nan 8.210 nan 0.000 0.421 49 A N 5.907 128.756 122.820 0.047 0.000 2.408 49 A HA 0.877 5.199 4.320 0.003 0.000 0.295 49 A C -0.999 176.511 177.584 -0.125 0.000 1.040 49 A CA -0.627 51.343 52.037 -0.111 0.000 0.707 49 A CB 1.432 20.370 19.000 -0.103 0.000 1.235 49 A HN 0.771 nan 8.150 nan 0.000 0.418 50 R N 0.800 121.187 120.500 -0.189 0.000 2.795 50 R HA 0.424 4.765 4.340 0.003 0.000 0.275 50 R C -1.231 175.048 176.300 -0.035 0.000 0.981 50 R CA -0.773 55.252 56.100 -0.125 0.000 0.917 50 R CB 1.875 32.068 30.300 -0.178 0.000 1.202 50 R HN 0.747 nan 8.270 nan 0.000 0.469 51 Y N 1.639 121.922 120.300 -0.028 0.000 2.497 51 Y HA 0.010 4.562 4.550 0.003 0.000 0.334 51 Y C 1.483 177.299 175.900 -0.140 0.000 1.199 51 Y CA 0.198 58.233 58.100 -0.108 0.000 1.425 51 Y CB 0.703 39.000 38.460 -0.272 0.000 1.291 51 Y HN 0.672 nan 8.280 nan 0.000 0.562 52 I N 3.986 124.141 120.570 -0.692 0.000 2.454 52 I HA -0.127 4.045 4.170 0.003 0.000 0.254 52 I C 0.710 176.598 176.117 -0.382 0.000 1.156 52 I CA 0.967 61.971 61.300 -0.494 0.000 1.433 52 I CB -0.279 37.461 38.000 -0.434 0.000 1.082 52 I HN 0.712 nan 8.210 nan 0.000 0.432 53 A N 1.313 123.862 122.820 -0.452 0.000 2.301 53 A HA 0.561 4.883 4.320 0.003 0.000 0.298 53 A C -2.388 175.231 177.584 0.058 0.000 1.185 53 A CA -1.308 50.657 52.037 -0.121 0.000 0.830 53 A CB 0.035 19.037 19.000 0.003 0.000 1.112 53 A HN 0.055 nan 8.150 nan 0.000 0.508 54 P HA 0.310 nan 4.420 nan 0.000 0.274 54 P C -0.641 176.880 177.300 0.369 0.000 1.231 54 P CA -0.170 63.047 63.100 0.196 0.000 0.790 54 P CB 0.517 32.335 31.700 0.197 0.000 0.951 55 I N 1.741 122.480 120.570 0.281 0.000 2.412 55 I HA 0.183 4.355 4.170 0.003 0.000 0.296 55 I C 0.354 176.496 176.117 0.042 0.000 0.987 55 I CA -0.674 60.738 61.300 0.187 0.000 1.180 55 I CB 0.795 38.837 38.000 0.069 0.000 1.340 55 I HN 0.410 nan 8.210 nan 0.000 0.455 56 H N 5.486 124.316 119.070 -0.400 0.000 2.911 56 H HA 0.225 4.783 4.556 0.003 0.000 0.273 56 H C 0.418 175.546 175.328 -0.333 0.000 1.157 56 H CA -0.084 55.431 56.048 -0.889 0.000 1.402 56 H CB 0.826 30.037 29.762 -0.919 0.000 1.463 56 H HN 0.518 nan 8.280 nan 0.000 0.475 57 I N 5.498 125.977 120.570 -0.152 0.000 2.585 57 I HA 0.076 4.248 4.170 0.003 0.000 0.254 57 I C 0.065 176.205 176.117 0.038 0.000 1.129 57 I CA 0.461 61.723 61.300 -0.063 0.000 1.455 57 I CB 0.127 38.173 38.000 0.076 0.000 1.111 57 I HN 0.548 nan 8.210 nan 0.000 0.433 58 W N -0.005 121.243 121.300 -0.087 0.000 3.118 58 W HA 0.442 5.104 4.660 0.004 0.000 0.328 58 W C -1.449 175.039 176.519 -0.050 0.000 1.239 58 W CA -1.104 56.261 57.345 0.033 0.000 1.176 58 W CB 0.224 29.714 29.460 0.050 0.000 1.433 58 W HN -0.234 nan 8.180 nan 0.000 0.562 59 N N 1.621 120.439 118.700 0.197 0.000 2.476 59 N HA 0.199 4.941 4.740 0.003 0.000 0.257 59 N C 0.355 175.958 175.510 0.155 0.000 0.970 59 N CA -0.357 52.655 53.050 -0.064 0.000 0.938 59 N CB 1.684 40.009 38.487 -0.271 0.000 1.144 59 N HN 0.627 nan 8.380 nan 0.000 0.500 60 C N 3.764 123.071 119.300 0.011 0.000 2.432 60 C HA 0.043 4.505 4.460 0.003 0.000 0.282 60 C C 1.915 176.992 174.990 0.145 0.000 1.388 60 C CA 0.480 59.618 59.018 0.200 0.000 1.777 60 C CB -0.914 26.877 27.740 0.084 0.000 1.882 60 C HN 0.682 nan 8.230 nan 0.000 0.520 61 N N 0.492 119.235 118.700 0.072 0.000 2.171 61 N HA -0.076 4.666 4.740 0.003 0.000 0.184 61 N C 1.865 177.401 175.510 0.044 0.000 1.021 61 N CA 2.197 55.277 53.050 0.050 0.000 0.854 61 N CB -0.638 37.864 38.487 0.025 0.000 0.994 61 N HN 0.757 nan 8.380 nan 0.000 0.426 62 T N -4.123 110.448 114.554 0.029 0.000 3.040 62 T HA 0.326 4.678 4.350 0.003 0.000 0.250 62 T C 1.342 176.079 174.700 0.062 0.000 1.058 62 T CA 0.562 62.674 62.100 0.020 0.000 0.988 62 T CB 0.346 69.192 68.868 -0.037 0.000 0.993 62 T HN 0.261 nan 8.240 nan 0.000 0.519 63 G N 1.287 110.163 108.800 0.127 0.000 2.162 63 G HA2 -0.243 3.719 3.960 0.003 0.000 0.260 63 G HA3 -0.243 3.719 3.960 0.003 0.000 0.260 63 G C -0.207 174.789 174.900 0.159 0.000 0.976 63 G CA 0.212 45.404 45.100 0.154 0.000 0.655 63 G HN 0.665 nan 8.290 nan 0.000 0.533 64 E N -0.678 119.625 120.200 0.170 0.000 2.349 64 E HA 0.569 4.920 4.350 0.003 0.000 0.265 64 E C -0.367 176.477 176.600 0.406 0.000 1.064 64 E CA -0.652 55.887 56.400 0.231 0.000 0.886 64 E CB 1.502 31.315 29.700 0.188 0.000 1.036 64 E HN 0.205 nan 8.360 nan 0.000 0.413 65 L N 1.758 123.179 121.223 0.330 0.000 2.362 65 L HA 0.526 4.867 4.340 0.003 0.000 0.275 65 L C -0.886 176.006 176.870 0.037 0.000 0.998 65 L CA -0.435 54.553 54.840 0.246 0.000 0.820 65 L CB 1.441 43.596 42.059 0.160 0.000 1.270 65 L HN 0.589 nan 8.230 nan 0.000 0.415 66 A N 3.123 125.748 122.820 -0.326 0.000 2.304 66 A HA 0.755 5.077 4.320 0.003 0.000 0.271 66 A C -0.055 177.483 177.584 -0.078 0.000 1.091 66 A CA -0.282 51.422 52.037 -0.555 0.000 0.812 66 A CB 0.296 18.668 19.000 -1.046 0.000 1.056 66 A HN 0.763 nan 8.150 nan 0.000 0.489 67 S N -0.325 115.319 115.700 -0.093 0.000 2.593 67 S HA 0.814 5.286 4.470 0.003 0.000 0.297 67 S C -0.724 173.879 174.600 0.005 0.000 1.112 67 S CA -0.270 57.902 58.200 -0.047 0.000 1.043 67 S CB 0.843 63.968 63.200 -0.125 0.000 1.054 67 S HN 0.852 nan 8.310 nan 0.000 0.516 68 F N 0.382 120.284 119.950 -0.080 0.000 2.686 68 F HA 0.823 5.352 4.527 0.003 0.000 0.311 68 F C -1.439 174.236 175.800 -0.208 0.000 1.128 68 F CA -1.219 56.636 58.000 -0.241 0.000 0.946 68 F CB 1.138 39.968 39.000 -0.284 0.000 1.336 68 F HN 0.526 nan 8.300 nan 0.000 0.457 69 I N 1.396 121.942 120.570 -0.039 0.000 2.692 69 I HA 0.619 4.791 4.170 0.003 0.000 0.293 69 I C -1.762 174.323 176.117 -0.054 0.000 1.200 69 I CA -0.127 61.162 61.300 -0.019 0.000 1.036 69 I CB 2.385 40.364 38.000 -0.034 0.000 1.258 69 I HN 0.989 nan 8.210 nan 0.000 0.421 70 T N 4.389 119.007 114.554 0.106 0.000 2.916 70 T HA 0.732 5.083 4.350 0.003 0.000 0.305 70 T C -1.384 173.484 174.700 0.281 0.000 1.119 70 T CA -0.318 61.901 62.100 0.197 0.000 1.008 70 T CB 1.366 70.385 68.868 0.252 0.000 1.129 70 T HN 0.759 nan 8.240 nan 0.000 0.480 71 S N 2.765 118.746 115.700 0.469 0.000 2.541 71 S HA 0.926 5.398 4.470 0.003 0.000 0.271 71 S C -1.215 173.735 174.600 0.583 0.000 1.133 71 S CA -0.874 57.525 58.200 0.332 0.000 0.876 71 S CB 1.447 64.773 63.200 0.209 0.000 1.105 71 S HN 1.004 nan 8.310 nan 0.000 0.470 72 F N -1.647 118.493 119.950 0.317 0.000 2.719 72 F HA 0.842 5.371 4.527 0.003 0.000 0.309 72 F C -1.098 174.827 175.800 0.208 0.000 1.138 72 F CA -0.908 57.287 58.000 0.325 0.000 0.943 72 F CB 0.985 40.196 39.000 0.352 0.000 1.304 72 F HN 0.530 nan 8.300 nan 0.000 0.445 73 S N 1.656 117.577 115.700 0.368 0.000 2.503 73 S HA 0.846 5.318 4.470 0.003 0.000 0.301 73 S C -1.202 173.632 174.600 0.391 0.000 1.087 73 S CA -0.611 57.724 58.200 0.224 0.000 1.042 73 S CB 1.449 64.744 63.200 0.158 0.000 1.043 73 S HN 0.793 nan 8.310 nan 0.000 0.489 74 F N 1.033 121.073 119.950 0.151 0.000 2.664 74 F HA 0.932 5.461 4.527 0.003 0.000 0.317 74 F C -1.535 174.413 175.800 0.247 0.000 1.108 74 F CA -1.653 56.435 58.000 0.147 0.000 0.957 74 F CB 1.071 40.097 39.000 0.043 0.000 1.365 74 F HN 0.564 nan 8.300 nan 0.000 0.475 75 F N 0.253 120.251 119.950 0.080 0.000 2.668 75 F HA 0.840 5.368 4.527 0.003 0.000 0.309 75 F C -1.905 173.987 175.800 0.155 0.000 1.117 75 F CA -1.776 56.210 58.000 -0.023 0.000 0.951 75 F CB 1.796 40.781 39.000 -0.025 0.000 1.323 75 F HN 0.623 nan 8.300 nan 0.000 0.451 76 M N 1.763 121.441 119.600 0.130 0.000 2.591 76 M HA 0.546 5.028 4.480 0.003 0.000 0.306 76 M C -1.372 175.056 176.300 0.214 0.000 1.190 76 M CA -0.634 54.676 55.300 0.016 0.000 0.889 76 M CB 2.749 35.318 32.600 -0.053 0.000 1.728 76 M HN 0.654 nan 8.290 nan 0.000 0.458 77 E N 0.902 121.193 120.200 0.152 0.000 2.293 77 E HA 0.644 4.996 4.350 0.003 0.000 0.270 77 E C -1.281 175.396 176.600 0.129 0.000 0.879 77 E CA -0.655 55.868 56.400 0.204 0.000 0.756 77 E CB 3.091 32.886 29.700 0.157 0.000 1.208 77 E HN 0.624 nan 8.360 nan 0.000 0.428 78 T N -0.072 114.526 114.554 0.074 0.000 2.932 78 T HA 0.246 4.598 4.350 0.003 0.000 0.318 78 T C -0.162 174.502 174.700 -0.059 0.000 1.265 78 T CA -0.369 61.705 62.100 -0.043 0.000 1.036 78 T CB 1.642 70.381 68.868 -0.215 0.000 1.209 78 T HN 0.246 nan 8.240 nan 0.000 0.484 79 S N 1.387 117.055 115.700 -0.054 0.000 2.524 79 S HA 0.500 4.972 4.470 0.003 0.000 0.215 79 S C 0.798 175.361 174.600 -0.061 0.000 0.986 79 S CA 0.068 58.242 58.200 -0.044 0.000 0.911 79 S CB 0.234 63.419 63.200 -0.025 0.000 0.805 79 S HN 0.903 nan 8.310 nan 0.000 0.501 80 A N 2.123 124.891 122.820 -0.086 0.000 2.242 80 A HA 0.533 4.855 4.320 0.003 0.000 0.304 80 A C 0.248 177.756 177.584 -0.125 0.000 1.100 80 A CA -0.588 51.398 52.037 -0.085 0.000 0.860 80 A CB 0.091 19.048 19.000 -0.071 0.000 1.168 80 A HN 0.270 nan 8.150 nan 0.000 0.503 81 N N 0.227 118.866 118.700 -0.102 0.000 2.440 81 N HA 0.088 4.830 4.740 0.003 0.000 0.265 81 N C -1.878 173.522 175.510 -0.184 0.000 1.239 81 N CA -1.375 51.609 53.050 -0.111 0.000 0.909 81 N CB 0.859 39.305 38.487 -0.068 0.000 1.066 81 N HN 0.126 nan 8.380 nan 0.000 0.474 82 P HA -0.181 nan 4.420 nan 0.000 0.216 82 P C 1.247 178.417 177.300 -0.216 0.000 1.153 82 P CA 2.533 65.370 63.100 -0.438 0.000 0.858 82 P CB 0.136 31.667 31.700 -0.281 0.000 0.789 83 K N -0.189 120.157 120.400 -0.090 0.000 2.063 83 K HA -0.072 4.250 4.320 0.003 0.000 0.208 83 K C 2.173 178.766 176.600 -0.011 0.000 1.048 83 K CA 2.009 58.282 56.287 -0.024 0.000 0.928 83 K CB -1.868 30.622 32.500 -0.016 0.000 0.713 83 K HN 0.257 nan 8.250 nan 0.000 0.442 84 A N 0.152 122.952 122.820 -0.035 0.000 2.132 84 A HA 0.609 4.930 4.320 0.003 0.000 0.213 84 A C 1.688 179.273 177.584 0.001 0.000 1.154 84 A CA 0.642 52.671 52.037 -0.014 0.000 0.753 84 A CB -0.470 18.520 19.000 -0.016 0.000 0.826 84 A HN 0.866 nan 8.150 nan 0.000 0.469 85 A N 0.565 123.366 122.820 -0.032 0.000 2.498 85 A HA 0.487 4.809 4.320 0.003 0.000 0.239 85 A C 0.746 178.416 177.584 0.143 0.000 1.068 85 A CA 0.763 52.809 52.037 0.015 0.000 0.766 85 A CB -0.244 18.679 19.000 -0.129 0.000 1.003 85 A HN 0.851 nan 8.150 nan 0.000 0.497 86 T N -1.865 112.796 114.554 0.178 0.000 2.888 86 T HA 0.592 4.943 4.350 0.003 0.000 0.288 86 T C -0.109 174.780 174.700 0.316 0.000 1.063 86 T CA -0.344 61.880 62.100 0.207 0.000 1.010 86 T CB 1.910 70.847 68.868 0.114 0.000 1.214 86 T HN 0.468 nan 8.240 nan 0.000 0.533 87 D N -0.671 119.902 120.400 0.288 0.000 2.473 87 D HA 0.376 5.018 4.640 0.003 0.000 0.230 87 D C 0.982 177.439 176.300 0.262 0.000 1.097 87 D CA 0.865 54.949 54.000 0.141 0.000 0.861 87 D CB 1.199 41.953 40.800 -0.077 0.000 1.114 87 D HN 1.096 nan 8.370 nan 0.000 0.500 88 G N 0.975 109.853 108.800 0.130 0.000 2.343 88 G HA2 0.098 4.060 3.960 0.003 0.000 0.562 88 G HA3 0.098 4.060 3.960 0.003 0.000 0.562 88 G C -1.354 173.376 174.900 -0.282 0.000 1.269 88 G CA -0.414 44.725 45.100 0.066 0.000 1.011 88 G HN 0.196 nan 8.290 nan 0.000 0.498 89 L N -3.637 117.489 121.223 -0.161 0.000 2.277 89 L HA 1.054 5.396 4.340 0.003 0.000 0.254 89 L C -0.179 176.606 176.870 -0.142 0.000 1.044 89 L CA -0.920 53.797 54.840 -0.204 0.000 0.842 89 L CB 1.992 43.876 42.059 -0.291 0.000 1.422 89 L HN 0.878 nan 8.230 nan 0.000 0.422 90 T N 0.325 114.836 114.554 -0.072 0.000 2.923 90 T HA 0.516 4.868 4.350 0.003 0.000 0.311 90 T C -1.850 172.968 174.700 0.196 0.000 1.183 90 T CA -0.293 61.790 62.100 -0.028 0.000 1.020 90 T CB 1.449 70.127 68.868 -0.316 0.000 1.165 90 T HN 0.549 nan 8.240 nan 0.000 0.482 91 F N 5.685 125.723 119.950 0.147 0.000 2.444 91 F HA 0.768 5.296 4.527 0.003 0.000 0.342 91 F C -1.320 174.547 175.800 0.111 0.000 1.121 91 F CA -0.952 57.059 58.000 0.018 0.000 0.997 91 F CB 0.629 39.699 39.000 0.118 0.000 1.130 91 F HN 0.562 nan 8.300 nan 0.000 0.454 92 F N 4.698 124.044 119.950 -1.007 0.000 2.662 92 F HA 0.827 5.355 4.527 0.003 0.000 0.312 92 F C -2.523 172.902 175.800 -0.625 0.000 1.113 92 F CA -1.887 55.748 58.000 -0.608 0.000 0.951 92 F CB 1.174 39.951 39.000 -0.371 0.000 1.344 92 F HN 0.260 nan 8.300 nan 0.000 0.462 93 L N 2.565 123.595 121.223 -0.320 0.000 2.356 93 L HA 0.946 5.288 4.340 0.003 0.000 0.277 93 L C -0.249 176.577 176.870 -0.073 0.000 0.996 93 L CA -0.406 54.249 54.840 -0.309 0.000 0.822 93 L CB 1.479 43.447 42.059 -0.153 0.000 1.256 93 L HN 1.144 nan 8.230 nan 0.000 0.413 94 A N 3.652 126.420 122.820 -0.087 0.000 2.588 94 A HA 0.912 5.234 4.320 0.003 0.000 0.290 94 A C -2.964 174.641 177.584 0.036 0.000 1.136 94 A CA -1.556 50.518 52.037 0.061 0.000 0.681 94 A CB 1.265 20.387 19.000 0.203 0.000 1.282 94 A HN 0.396 nan 8.150 nan 0.000 0.421 95 P HA 0.115 nan 4.420 nan 0.000 0.265 95 P C -1.796 175.521 177.300 0.028 0.000 1.193 95 P CA -0.622 62.513 63.100 0.058 0.000 0.765 95 P CB 0.383 32.122 31.700 0.064 0.000 0.823 96 P HA -0.187 nan 4.420 nan 0.000 0.221 96 P C 0.404 177.691 177.300 -0.023 0.000 1.145 96 P CA 1.616 64.705 63.100 -0.019 0.000 0.795 96 P CB 0.009 31.698 31.700 -0.018 0.000 0.775 97 D N -0.906 119.487 120.400 -0.010 0.000 2.424 97 D HA 0.012 4.654 4.640 0.003 0.000 0.220 97 D C 0.175 176.478 176.300 0.004 0.000 1.150 97 D CA -0.241 53.751 54.000 -0.013 0.000 0.831 97 D CB -0.436 40.351 40.800 -0.021 0.000 0.981 97 D HN 0.086 nan 8.370 nan 0.000 0.500 98 S N 1.241 116.954 115.700 0.022 0.000 2.572 98 S HA 0.375 4.847 4.470 0.003 0.000 0.279 98 S C -1.941 172.671 174.600 0.020 0.000 1.341 98 S CA -0.841 57.378 58.200 0.031 0.000 1.043 98 S CB 1.075 64.309 63.200 0.057 0.000 0.887 98 S HN 0.099 nan 8.310 nan 0.000 0.516 99 P HA 0.304 nan 4.420 nan 0.000 0.280 99 P C -0.516 176.776 177.300 -0.014 0.000 1.272 99 P CA -0.976 62.125 63.100 0.002 0.000 0.819 99 P CB 0.697 32.398 31.700 0.002 0.000 1.122 100 L N 1.507 122.720 121.223 -0.015 0.000 2.367 100 L HA 0.169 4.510 4.340 0.003 0.000 0.275 100 L C 0.969 177.819 176.870 -0.034 0.000 1.129 100 L CA -0.092 54.728 54.840 -0.034 0.000 0.839 100 L CB 0.317 42.367 42.059 -0.014 0.000 1.133 100 L HN 0.474 nan 8.230 nan 0.000 0.453 101 R N 3.052 123.516 120.500 -0.059 0.000 3.091 101 R HA 0.421 4.763 4.340 0.003 0.000 0.197 101 R C -0.394 175.890 176.300 -0.027 0.000 1.554 101 R CA -0.922 55.154 56.100 -0.040 0.000 0.895 101 R CB 0.388 30.661 30.300 -0.045 0.000 2.235 101 R HN 0.527 nan 8.270 nan 0.000 0.512 102 R N 0.478 120.964 120.500 -0.024 0.000 2.442 102 R HA 0.241 4.583 4.340 0.003 0.000 0.291 102 R C -0.368 175.976 176.300 0.074 0.000 1.069 102 R CA 0.099 56.207 56.100 0.015 0.000 1.022 102 R CB 0.877 31.149 30.300 -0.046 0.000 0.976 102 R HN 0.608 nan 8.270 nan 0.000 0.443 103 A N 3.436 126.306 122.820 0.084 0.000 3.204 103 A HA 0.706 5.028 4.320 0.003 0.000 0.197 103 A C 0.817 178.454 177.584 0.088 0.000 1.915 103 A CA 0.154 52.235 52.037 0.074 0.000 0.878 103 A CB -0.806 18.231 19.000 0.062 0.000 1.868 103 A HN 1.020 nan 8.150 nan 0.000 0.685 104 G N -1.544 107.292 108.800 0.059 0.000 2.547 104 G HA2 0.015 3.977 3.960 0.003 0.000 0.271 104 G HA3 0.015 3.977 3.960 0.003 0.000 0.271 104 G C 1.173 175.942 174.900 -0.218 0.000 1.209 104 G CA 0.704 45.822 45.100 0.030 0.000 0.959 104 G HN 1.953 nan 8.290 nan 0.000 0.563 105 G N -1.053 107.550 108.800 -0.329 0.000 2.708 105 G HA2 0.226 4.188 3.960 0.003 0.000 0.210 105 G HA3 0.226 4.188 3.960 0.003 0.000 0.210 105 G C 1.065 175.487 174.900 -0.796 0.000 1.141 105 G CA 1.461 46.208 45.100 -0.587 0.000 0.788 105 G HN 0.631 nan 8.290 nan 0.000 0.531 106 Y N -1.537 118.585 120.300 -0.297 0.000 2.458 106 Y HA 0.313 4.865 4.550 0.003 0.000 0.256 106 Y C 0.930 176.813 175.900 -0.028 0.000 1.159 106 Y CA -1.011 57.013 58.100 -0.128 0.000 1.261 106 Y CB -0.071 38.353 38.460 -0.059 0.000 1.119 106 Y HN 0.151 nan 8.280 nan 0.000 0.524 107 F N -0.396 119.601 119.950 0.077 0.000 3.079 107 F HA -0.356 4.173 4.527 0.003 0.000 0.285 107 F C 1.706 177.415 175.800 -0.153 0.000 0.819 107 F CA 1.033 59.004 58.000 -0.050 0.000 1.067 107 F CB -1.717 37.229 39.000 -0.090 0.000 1.263 107 F HN 0.247 nan 8.300 nan 0.000 0.458 108 G N -0.423 108.383 108.800 0.010 0.000 2.184 108 G HA2 -0.346 3.616 3.960 0.003 0.000 0.264 108 G HA3 -0.346 3.616 3.960 0.003 0.000 0.264 108 G C 0.730 175.479 174.900 -0.252 0.000 0.975 108 G CA 0.432 45.478 45.100 -0.089 0.000 0.642 108 G HN 0.517 nan 8.290 nan 0.000 0.536 109 L N -1.771 119.210 121.223 -0.403 0.000 2.470 109 L HA 0.464 4.806 4.340 0.003 0.000 0.219 109 L C 0.879 177.115 176.870 -1.056 0.000 1.071 109 L CA 0.252 54.582 54.840 -0.850 0.000 0.850 109 L CB 0.037 41.322 42.059 -1.290 0.000 1.040 109 L HN 0.156 nan 8.230 nan 0.000 0.475 110 F N -1.371 118.436 119.950 -0.238 0.000 2.598 110 F HA 0.391 4.920 4.527 0.004 0.000 0.327 110 F C 1.014 176.688 175.800 -0.209 0.000 1.057 110 F CA -0.966 56.823 58.000 -0.351 0.000 0.957 110 F CB 0.504 39.250 39.000 -0.424 0.000 1.278 110 F HN -0.304 nan 8.300 nan 0.000 0.484 111 N N 0.035 118.770 118.700 0.059 0.000 2.305 111 N HA 0.050 4.792 4.740 0.003 0.000 0.179 111 N C -0.293 174.940 175.510 -0.462 0.000 1.019 111 N CA 1.192 54.176 53.050 -0.109 0.000 0.869 111 N CB -0.246 38.247 38.487 0.010 0.000 1.000 111 N HN 0.820 nan 8.380 nan 0.000 0.431 112 D N -3.311 116.781 120.400 -0.513 0.000 3.650 112 D HA 0.017 4.659 4.640 0.003 0.000 0.341 112 D C 0.456 176.475 176.300 -0.468 0.000 1.479 112 D CA -0.096 53.422 54.000 -0.803 0.000 0.963 112 D CB -0.160 40.417 40.800 -0.373 0.000 1.449 112 D HN -0.055 nan 8.370 nan 0.000 0.601 113 T N -2.771 111.600 114.554 -0.305 0.000 3.113 113 T HA 0.146 4.498 4.350 0.003 0.000 0.256 113 T C 0.332 174.915 174.700 -0.194 0.000 1.131 113 T CA 0.074 61.975 62.100 -0.333 0.000 1.074 113 T CB -0.437 68.229 68.868 -0.336 0.000 0.944 113 T HN 0.277 nan 8.240 nan 0.000 0.516 114 K N 1.194 121.536 120.400 -0.097 0.000 2.368 114 K HA 0.352 4.673 4.320 0.003 0.000 0.282 114 K C 0.061 176.666 176.600 0.008 0.000 1.035 114 K CA -0.724 55.546 56.287 -0.028 0.000 0.973 114 K CB 0.477 32.976 32.500 -0.001 0.000 0.957 114 K HN 0.255 nan 8.250 nan 0.000 0.474 118 S N 0.883 116.614 115.700 0.052 0.000 2.419 118 S HA -0.156 4.316 4.470 0.003 0.000 0.235 118 S C 1.850 176.484 174.600 0.057 0.000 1.019 118 S CA 1.555 59.796 58.200 0.068 0.000 0.982 118 S CB -0.090 63.135 63.200 0.043 0.000 0.789 118 S HN 0.620 nan 8.310 nan 0.000 0.490 119 S N 0.126 115.811 115.700 -0.025 0.000 2.547 119 S HA -0.030 4.442 4.470 0.003 0.000 0.235 119 S C 1.392 175.973 174.600 -0.032 0.000 0.980 119 S CA 0.382 58.552 58.200 -0.051 0.000 0.941 119 S CB -0.577 62.558 63.200 -0.108 0.000 0.763 119 S HN 0.472 nan 8.310 nan 0.000 0.532 120 Y N 1.607 121.952 120.300 0.074 0.000 2.263 120 Y HA 0.109 4.661 4.550 0.003 0.000 0.292 120 Y C 1.372 177.319 175.900 0.079 0.000 1.130 120 Y CA 0.677 58.828 58.100 0.085 0.000 1.179 120 Y CB -0.760 37.801 38.460 0.168 0.000 0.998 120 Y HN 0.350 nan 8.280 nan 0.000 0.532 121 Q N 0.581 120.527 119.800 0.243 0.000 2.443 121 Q HA -0.189 4.153 4.340 0.003 0.000 0.337 121 Q C -0.772 175.332 176.000 0.175 0.000 1.401 121 Q CA 0.796 56.706 55.803 0.178 0.000 0.943 121 Q CB -1.903 26.922 28.738 0.145 0.000 1.177 121 Q HN 0.227 nan 8.270 nan 0.000 0.394 122 T N -0.236 114.437 114.554 0.198 0.000 2.886 122 T HA 0.617 4.969 4.350 0.003 0.000 0.292 122 T C -0.483 174.310 174.700 0.155 0.000 1.012 122 T CA -0.583 61.612 62.100 0.158 0.000 0.982 122 T CB 2.177 71.106 68.868 0.101 0.000 1.018 122 T HN 0.057 nan 8.240 nan 0.000 0.451 123 V N 2.290 122.280 119.914 0.126 0.000 2.483 123 V HA 0.862 4.984 4.120 0.003 0.000 0.297 123 V C -0.363 175.806 176.094 0.125 0.000 1.027 123 V CA -0.628 61.743 62.300 0.117 0.000 0.855 123 V CB 1.412 33.288 31.823 0.089 0.000 0.995 123 V HN 1.132 nan 8.190 nan 0.000 0.424 124 A N 4.321 127.213 122.820 0.121 0.000 2.475 124 A HA 0.900 5.222 4.320 0.003 0.000 0.301 124 A C -1.216 176.402 177.584 0.058 0.000 1.059 124 A CA -0.602 51.494 52.037 0.100 0.000 0.710 124 A CB 2.175 21.196 19.000 0.035 0.000 1.288 124 A HN 0.607 nan 8.150 nan 0.000 0.408 125 V N 2.755 122.708 119.914 0.066 0.000 2.328 125 V HA 0.359 4.481 4.120 0.003 0.000 0.278 125 V C 0.043 175.962 176.094 -0.291 0.000 1.021 125 V CA -0.298 61.961 62.300 -0.068 0.000 0.838 125 V CB 0.891 32.747 31.823 0.054 0.000 0.999 125 V HN 0.985 nan 8.190 nan 0.000 0.447 126 E N 4.357 124.301 120.200 -0.427 0.000 2.204 126 E HA 0.582 4.934 4.350 0.003 0.000 0.276 126 E C -1.453 174.687 176.600 -0.766 0.000 0.974 126 E CA -0.694 55.370 56.400 -0.559 0.000 0.815 126 E CB 1.567 30.975 29.700 -0.487 0.000 1.119 126 E HN 0.446 nan 8.360 nan 0.000 0.393 127 F N 1.790 121.569 119.950 -0.285 0.000 2.366 127 F HA 0.192 4.721 4.527 0.003 0.000 0.357 127 F C -0.152 175.688 175.800 0.067 0.000 1.107 127 F CA -0.944 56.885 58.000 -0.285 0.000 1.208 127 F CB 0.936 39.668 39.000 -0.445 0.000 1.464 127 F HN 0.455 nan 8.300 nan 0.000 0.501 128 D N 1.617 122.098 120.400 0.135 0.000 2.336 128 D HA 0.041 4.683 4.640 0.003 0.000 0.249 128 D C 1.313 177.789 176.300 0.292 0.000 1.213 128 D CA 0.151 54.258 54.000 0.177 0.000 0.870 128 D CB 1.305 41.953 40.800 -0.254 0.000 1.076 128 D HN 0.519 nan 8.370 nan 0.000 0.483 129 T N 1.288 116.053 114.554 0.353 0.000 3.148 129 T HA 0.138 4.490 4.350 0.003 0.000 0.253 129 T C 0.789 175.585 174.700 0.160 0.000 1.134 129 T CA -0.159 62.089 62.100 0.246 0.000 1.051 129 T CB 0.106 69.160 68.868 0.310 0.000 0.959 129 T HN 0.285 nan 8.240 nan 0.000 0.525 130 I N 0.657 121.305 120.570 0.130 0.000 2.610 130 I HA 0.673 4.845 4.170 0.003 0.000 0.289 130 I C 0.126 176.260 176.117 0.028 0.000 1.163 130 I CA -0.571 60.766 61.300 0.062 0.000 1.044 130 I CB 1.705 39.706 38.000 0.001 0.000 1.251 130 I HN 0.166 nan 8.210 nan 0.000 0.424 131 G N 3.532 112.338 108.800 0.009 0.000 3.008 131 G HA2 0.589 4.550 3.960 0.003 0.000 0.181 131 G HA3 0.589 4.550 3.960 0.003 0.000 0.181 131 G C -0.660 174.092 174.900 -0.247 0.000 1.309 131 G CA -0.155 44.883 45.100 -0.103 0.000 1.009 131 G HN 0.723 nan 8.290 nan 0.000 0.584 132 S N -0.024 115.503 115.700 -0.289 0.000 2.593 132 S HA 0.317 4.789 4.470 0.003 0.000 0.269 132 S C -1.758 172.750 174.600 -0.154 0.000 1.334 132 S CA -0.632 57.422 58.200 -0.244 0.000 1.015 132 S CB 1.524 64.600 63.200 -0.206 0.000 0.912 132 S HN 0.268 nan 8.310 nan 0.000 0.541 133 P HA 0.068 nan 4.420 nan 0.000 0.225 133 P C 1.352 178.571 177.300 -0.136 0.000 1.156 133 P CA 0.129 63.170 63.100 -0.099 0.000 0.787 133 P CB -0.154 31.511 31.700 -0.057 0.000 0.802 134 V N -0.165 119.648 119.914 -0.168 0.000 2.324 134 V HA -0.224 3.898 4.120 0.003 0.000 0.250 134 V C 0.811 176.678 176.094 -0.379 0.000 1.060 134 V CA 1.646 63.818 62.300 -0.212 0.000 1.042 134 V CB -1.102 30.607 31.823 -0.189 0.000 0.650 134 V HN 0.266 nan 8.190 nan 0.000 0.450 135 N N 0.020 118.366 118.700 -0.589 0.000 2.626 135 N HA 0.306 5.048 4.740 0.003 0.000 0.249 135 N C 0.535 175.367 175.510 -1.130 0.000 1.021 135 N CA -0.308 51.960 53.050 -1.304 0.000 0.886 135 N CB 1.015 38.650 38.487 -1.420 0.000 1.149 135 N HN 0.431 nan 8.380 nan 0.000 0.517 136 F N 0.638 120.137 119.950 -0.751 0.000 2.307 136 F HA -0.054 4.475 4.527 0.003 0.000 0.301 136 F C 1.402 177.090 175.800 -0.186 0.000 1.076 136 F CA 0.322 58.130 58.000 -0.320 0.000 1.383 136 F CB -0.316 38.638 39.000 -0.076 0.000 1.055 136 F HN 0.513 nan 8.300 nan 0.000 0.526 137 W N 0.556 121.611 121.300 -0.408 0.000 3.139 137 W HA 0.337 4.999 4.660 0.003 0.000 0.260 137 W C -0.133 176.289 176.519 -0.162 0.000 1.312 137 W CA -0.516 56.685 57.345 -0.240 0.000 1.606 137 W CB -0.709 28.522 29.460 -0.382 0.000 1.118 137 W HN -0.191 nan 8.180 nan 0.000 0.675 138 D N 1.904 122.054 120.400 -0.417 0.000 2.387 138 D HA 0.258 4.900 4.640 0.003 0.000 0.255 138 D C -1.946 174.116 176.300 -0.397 0.000 1.081 138 D CA -1.846 51.951 54.000 -0.338 0.000 0.994 138 D CB 0.830 41.421 40.800 -0.350 0.000 1.127 138 D HN -0.245 nan 8.370 nan 0.000 0.513 139 P HA 0.140 nan 4.420 nan 0.000 0.274 139 P C 0.353 177.161 177.300 -0.819 0.000 1.256 139 P CA -0.397 62.278 63.100 -0.709 0.000 0.795 139 P CB 0.400 31.568 31.700 -0.886 0.000 1.038 140 G N 0.567 108.849 108.800 -0.862 0.000 3.392 140 G HA2 0.401 4.363 3.960 0.003 0.000 0.247 140 G HA3 0.401 4.363 3.960 0.003 0.000 0.247 140 G C -0.330 174.346 174.900 -0.374 0.000 1.161 140 G CA -0.226 44.565 45.100 -0.514 0.000 1.739 140 G HN 0.499 nan 8.290 nan 0.000 0.619 141 F N -4.214 115.761 119.950 0.040 0.000 2.829 141 F HA 0.503 5.032 4.527 0.003 0.000 0.319 141 F C -3.105 172.848 175.800 0.256 0.000 1.153 141 F CA -2.695 55.366 58.000 0.102 0.000 0.912 141 F CB 0.361 39.414 39.000 0.087 0.000 1.292 141 F HN -0.213 nan 8.300 nan 0.000 0.447 142 P HA 0.219 nan 4.420 nan 0.000 0.268 142 P C -1.152 176.572 177.300 0.707 0.000 1.208 142 P CA 0.508 63.869 63.100 0.436 0.000 0.777 142 P CB 0.300 32.078 31.700 0.130 0.000 0.875 143 H N 0.556 119.973 119.070 0.578 0.000 2.987 143 H HA 0.378 4.936 4.556 0.003 0.000 0.316 143 H C -1.328 174.218 175.328 0.363 0.000 1.380 143 H CA -0.954 55.406 56.048 0.519 0.000 1.160 143 H CB 0.595 30.596 29.762 0.397 0.000 1.865 143 H HN 0.267 nan 8.280 nan 0.000 0.521 144 I N 0.194 120.883 120.570 0.200 0.000 2.378 144 I HA 0.821 4.993 4.170 0.003 0.000 0.291 144 I C -0.258 175.843 176.117 -0.027 0.000 0.992 144 I CA -0.034 61.174 61.300 -0.153 0.000 1.154 144 I CB 0.795 38.563 38.000 -0.388 0.000 1.315 144 I HN 0.806 nan 8.210 nan 0.000 0.448 145 G N 6.307 115.056 108.800 -0.084 0.000 2.733 145 G HA2 0.705 4.667 3.960 0.003 0.000 0.288 145 G HA3 0.705 4.667 3.960 0.003 0.000 0.288 145 G C -1.364 173.507 174.900 -0.049 0.000 1.373 145 G CA -0.857 44.252 45.100 0.016 0.000 0.895 145 G HN 0.632 nan 8.290 nan 0.000 0.479 146 I N 1.330 121.905 120.570 0.008 0.000 2.330 146 I HA 0.269 4.441 4.170 0.003 0.000 0.289 146 I C -1.075 175.066 176.117 0.039 0.000 1.001 146 I CA -0.705 60.606 61.300 0.018 0.000 1.193 146 I CB 1.791 39.811 38.000 0.033 0.000 1.345 146 I HN 0.198 nan 8.210 nan 0.000 0.461 147 D N 6.483 126.912 120.400 0.049 0.000 2.217 147 D HA 0.417 5.059 4.640 0.003 0.000 0.243 147 D C -0.576 175.776 176.300 0.087 0.000 1.054 147 D CA -0.205 53.832 54.000 0.062 0.000 0.838 147 D CB 2.690 43.551 40.800 0.102 0.000 1.162 147 D HN 0.029 nan 8.370 nan 0.000 0.472 148 V N 3.701 123.654 119.914 0.064 0.000 2.357 148 V HA 0.193 4.315 4.120 0.003 0.000 0.281 148 V C 0.146 176.295 176.094 0.092 0.000 1.015 148 V CA -0.863 61.489 62.300 0.085 0.000 0.827 148 V CB 0.827 32.688 31.823 0.063 0.000 1.018 148 V HN 0.536 nan 8.190 nan 0.000 0.432 149 N N 1.486 120.290 118.700 0.173 0.000 2.708 149 N HA -0.203 4.538 4.740 0.003 0.000 0.251 149 N C -0.413 175.158 175.510 0.102 0.000 1.123 149 N CA 1.332 54.532 53.050 0.249 0.000 0.739 149 N CB -0.941 37.677 38.487 0.217 0.000 1.113 149 N HN 0.739 nan 8.380 nan 0.000 0.561 150 c N -2.024 116.441 118.600 -0.224 0.000 3.302 150 c HA 0.355 4.927 4.570 0.003 0.000 0.347 150 c C 1.563 175.019 174.090 -1.057 0.000 1.218 150 c CA -0.501 55.447 56.329 -0.635 0.000 1.234 150 c CB 1.427 43.780 42.510 -0.262 0.000 1.551 150 c HN 0.094 nan 8.230 nan 0.000 0.501 151 V N 2.392 121.571 119.914 -1.225 0.000 3.217 151 V HA 0.096 4.218 4.120 0.003 0.000 0.264 151 V C 1.039 176.949 176.094 -0.307 0.000 1.135 151 V CA 1.583 63.403 62.300 -0.801 0.000 1.142 151 V CB -0.651 30.758 31.823 -0.691 0.000 0.754 151 V HN 0.677 nan 8.190 nan 0.000 0.484 152 K N 1.006 121.242 120.400 -0.274 0.000 2.227 152 K HA 0.291 4.613 4.320 0.003 0.000 0.280 152 K C 0.047 176.636 176.600 -0.018 0.000 1.041 152 K CA -0.203 56.056 56.287 -0.046 0.000 0.905 152 K CB 0.946 33.420 32.500 -0.044 0.000 1.068 152 K HN 0.359 nan 8.250 nan 0.000 0.470 153 S N 3.833 119.564 115.700 0.053 0.000 2.592 153 S HA 0.109 4.581 4.470 0.003 0.000 0.271 153 S C 1.470 176.091 174.600 0.034 0.000 1.326 153 S CA -0.679 57.551 58.200 0.050 0.000 1.024 153 S CB 0.604 63.858 63.200 0.090 0.000 0.921 153 S HN 0.704 nan 8.310 nan 0.000 0.527 154 I N -1.118 119.472 120.570 0.033 0.000 3.030 154 I HA 0.302 4.474 4.170 0.003 0.000 0.270 154 I C 0.501 176.639 176.117 0.035 0.000 1.211 154 I CA 0.345 61.663 61.300 0.030 0.000 1.479 154 I CB -0.062 37.956 38.000 0.030 0.000 1.105 154 I HN 0.357 nan 8.210 nan 0.000 0.447 155 N N 1.046 119.771 118.700 0.043 0.000 2.367 155 N HA 0.733 5.475 4.740 0.003 0.000 0.278 155 N C -1.761 173.788 175.510 0.066 0.000 1.117 155 N CA -0.135 52.943 53.050 0.048 0.000 0.867 155 N CB 2.544 41.056 38.487 0.042 0.000 1.649 155 N HN 0.334 nan 8.380 nan 0.000 0.479 156 A N 1.424 124.294 122.820 0.084 0.000 2.594 156 A HA 0.721 5.043 4.320 0.003 0.000 0.295 156 A C -1.613 176.068 177.584 0.162 0.000 1.071 156 A CA -0.630 51.489 52.037 0.136 0.000 0.685 156 A CB 1.451 20.540 19.000 0.148 0.000 1.285 156 A HN 0.496 nan 8.150 nan 0.000 0.405 157 E N 0.757 121.080 120.200 0.204 0.000 2.266 157 E HA 0.334 4.686 4.350 0.003 0.000 0.268 157 E C -0.688 176.091 176.600 0.299 0.000 0.879 157 E CA -0.879 55.640 56.400 0.199 0.000 0.762 157 E CB 2.358 32.131 29.700 0.122 0.000 1.199 157 E HN 0.682 nan 8.360 nan 0.000 0.422 158 R N 1.531 122.162 120.500 0.219 0.000 2.570 158 R HA 0.067 4.408 4.340 0.003 0.000 0.277 158 R C -0.974 175.499 176.300 0.289 0.000 1.039 158 R CA 0.112 56.297 56.100 0.142 0.000 1.065 158 R CB 0.459 30.565 30.300 -0.324 0.000 0.964 158 R HN 0.467 nan 8.270 nan 0.000 0.428 159 W N 4.860 126.254 121.300 0.156 0.000 2.715 159 W HA 0.321 4.982 4.660 0.003 0.000 0.331 159 W C -1.500 175.121 176.519 0.171 0.000 1.031 159 W CA -1.360 56.091 57.345 0.176 0.000 1.237 159 W CB 0.876 30.471 29.460 0.226 0.000 1.378 159 W HN 0.599 nan 8.180 nan 0.000 0.454 160 N N 5.906 124.678 118.700 0.119 0.000 2.719 160 N HA 0.097 4.839 4.740 0.003 0.000 0.243 160 N C -0.214 175.088 175.510 -0.346 0.000 1.104 160 N CA -0.506 52.483 53.050 -0.101 0.000 0.981 160 N CB 0.599 39.084 38.487 -0.003 0.000 1.290 160 N HN 0.336 nan 8.380 nan 0.000 0.513 161 K N 1.461 121.374 120.400 -0.813 0.000 2.469 161 K HA 0.145 4.467 4.320 0.003 0.000 0.274 161 K C -0.307 176.106 176.600 -0.312 0.000 0.983 161 K CA 0.057 55.791 56.287 -0.923 0.000 0.974 161 K CB 0.936 32.766 32.500 -1.115 0.000 0.913 161 K HN 0.337 nan 8.250 nan 0.000 0.493 162 R N 1.848 122.231 120.500 -0.195 0.000 2.686 162 R HA 0.347 4.689 4.340 0.003 0.000 0.286 162 R C -1.200 175.028 176.300 -0.120 0.000 0.969 162 R CA -0.873 55.145 56.100 -0.136 0.000 0.898 162 R CB 1.297 31.369 30.300 -0.380 0.000 1.183 162 R HN 0.549 nan 8.270 nan 0.000 0.456 163 Y N -0.155 120.152 120.300 0.011 0.000 2.587 163 Y HA 0.667 5.219 4.550 0.003 0.000 0.337 163 Y C 0.743 176.684 175.900 0.069 0.000 1.065 163 Y CA -0.190 57.952 58.100 0.070 0.000 1.126 163 Y CB 2.559 41.044 38.460 0.042 0.000 1.279 163 Y HN 0.853 nan 8.280 nan 0.000 0.489 164 G N 0.604 109.568 108.800 0.273 0.000 2.650 164 G HA2 -0.174 3.788 3.960 0.003 0.000 0.686 164 G HA3 -0.174 3.788 3.960 0.003 0.000 0.686 164 G C -0.140 174.832 174.900 0.119 0.000 1.205 164 G CA -0.514 44.697 45.100 0.186 0.000 0.781 164 G HN 0.801 nan 8.290 nan 0.000 0.648 165 L N 0.945 122.155 121.223 -0.021 0.000 2.201 165 L HA -0.077 4.265 4.340 0.003 0.000 0.212 165 L C 2.693 179.445 176.870 -0.196 0.000 1.105 165 L CA 1.945 56.586 54.840 -0.331 0.000 0.775 165 L CB -0.234 41.575 42.059 -0.417 0.000 0.913 165 L HN 0.821 nan 8.230 nan 0.000 0.440 166 N N -0.890 117.759 118.700 -0.085 0.000 2.494 166 N HA -0.167 4.575 4.740 0.003 0.000 0.182 166 N C 0.237 175.730 175.510 -0.030 0.000 1.076 166 N CA 0.574 53.590 53.050 -0.057 0.000 0.908 166 N CB -0.521 37.944 38.487 -0.036 0.000 0.967 166 N HN 0.387 nan 8.380 nan 0.000 0.449 167 N N 0.361 119.057 118.700 -0.006 0.000 2.635 167 N HA 0.192 4.934 4.740 0.003 0.000 0.307 167 N C -1.008 174.571 175.510 0.115 0.000 1.433 167 N CA -0.325 52.746 53.050 0.036 0.000 0.973 167 N CB 1.214 39.691 38.487 -0.015 0.000 1.304 167 N HN -0.087 nan 8.380 nan 0.000 0.507 168 V N 1.270 121.209 119.914 0.042 0.000 2.763 168 V HA 0.296 4.418 4.120 0.003 0.000 0.306 168 V C 0.608 176.673 176.094 -0.050 0.000 1.059 168 V CA -0.198 62.094 62.300 -0.014 0.000 1.138 168 V CB 0.762 32.565 31.823 -0.034 0.000 0.940 168 V HN 0.329 nan 8.190 nan 0.000 0.489 169 A N 4.562 127.186 122.820 -0.328 0.000 2.350 169 A HA 0.668 4.990 4.320 0.003 0.000 0.324 169 A C -0.303 177.067 177.584 -0.358 0.000 1.118 169 A CA -0.834 50.898 52.037 -0.508 0.000 0.783 169 A CB 0.630 19.079 19.000 -0.918 0.000 1.236 169 A HN 0.905 nan 8.150 nan 0.000 0.457 170 N N 0.436 118.973 118.700 -0.271 0.000 2.408 170 N HA 0.540 5.282 4.740 0.003 0.000 0.280 170 N C -1.112 174.242 175.510 -0.259 0.000 1.002 170 N CA -0.512 52.420 53.050 -0.197 0.000 0.907 170 N CB 2.137 40.553 38.487 -0.118 0.000 1.161 170 N HN 0.365 nan 8.380 nan 0.000 0.488 171 V N 1.366 121.051 119.914 -0.382 0.000 2.628 171 V HA 0.430 4.552 4.120 0.003 0.000 0.306 171 V C -0.243 175.651 176.094 -0.334 0.000 1.045 171 V CA -0.617 61.415 62.300 -0.446 0.000 0.905 171 V CB 1.801 33.093 31.823 -0.885 0.000 0.997 171 V HN 0.702 nan 8.190 nan 0.000 0.436 172 E N 3.469 123.571 120.200 -0.163 0.000 2.263 172 E HA 0.626 4.978 4.350 0.003 0.000 0.268 172 E C -1.793 174.796 176.600 -0.019 0.000 0.884 172 E CA -0.525 55.834 56.400 -0.069 0.000 0.766 172 E CB 1.821 31.493 29.700 -0.047 0.000 1.196 172 E HN 0.651 nan 8.360 nan 0.000 0.416 173 I N 5.592 126.172 120.570 0.016 0.000 2.465 173 I HA 0.476 4.648 4.170 0.003 0.000 0.291 173 I C -0.562 175.562 176.117 0.012 0.000 1.014 173 I CA -0.789 60.536 61.300 0.043 0.000 1.093 173 I CB 1.678 39.731 38.000 0.089 0.000 1.267 173 I HN 0.453 nan 8.210 nan 0.000 0.431 174 I N 5.736 126.265 120.570 -0.068 0.000 2.582 174 I HA 0.319 4.491 4.170 0.003 0.000 0.292 174 I C -1.463 174.461 176.117 -0.322 0.000 1.066 174 I CA -0.829 60.349 61.300 -0.203 0.000 1.053 174 I CB 2.427 40.340 38.000 -0.146 0.000 1.241 174 I HN 0.428 nan 8.210 nan 0.000 0.421 175 Y N 5.525 125.360 120.300 -0.775 0.000 2.326 175 Y HA 0.359 4.911 4.550 0.003 0.000 0.331 175 Y C -0.464 175.171 175.900 -0.442 0.000 0.962 175 Y CA -0.679 57.004 58.100 -0.695 0.000 1.167 175 Y CB 1.326 39.127 38.460 -1.099 0.000 1.148 175 Y HN 0.525 nan 8.280 nan 0.000 0.463 176 E N 5.128 124.879 120.200 -0.748 0.000 2.055 176 E HA 0.457 4.809 4.350 0.003 0.000 0.274 176 E C 0.164 176.340 176.600 -0.706 0.000 0.949 176 E CA 0.079 56.156 56.400 -0.539 0.000 0.775 176 E CB 1.330 30.822 29.700 -0.346 0.000 1.097 176 E HN 0.966 nan 8.360 nan 0.000 0.404 177 A N 3.544 126.061 122.820 -0.506 0.000 1.908 177 A HA -0.242 4.080 4.320 0.003 0.000 0.218 177 A C 2.123 179.578 177.584 -0.214 0.000 1.181 177 A CA 2.170 54.012 52.037 -0.324 0.000 0.627 177 A CB -0.643 18.309 19.000 -0.080 0.000 0.818 177 A HN 0.729 nan 8.150 nan 0.000 0.445 178 S N 0.347 115.942 115.700 -0.174 0.000 2.370 178 S HA -0.173 4.298 4.470 0.003 0.000 0.226 178 S C 1.883 176.408 174.600 -0.125 0.000 1.033 178 S CA 1.867 59.997 58.200 -0.116 0.000 1.011 178 S CB -0.801 62.343 63.200 -0.092 0.000 0.852 178 S HN 1.043 nan 8.310 nan 0.000 0.457 179 S N 0.310 115.908 115.700 -0.171 0.000 2.540 179 S HA 0.355 4.827 4.470 0.003 0.000 0.218 179 S C 0.474 174.976 174.600 -0.164 0.000 0.977 179 S CA -0.180 57.936 58.200 -0.141 0.000 0.918 179 S CB -0.443 62.680 63.200 -0.128 0.000 0.806 179 S HN 0.507 nan 8.310 nan 0.000 0.496 180 K N 0.831 121.072 120.400 -0.265 0.000 3.160 180 K HA -0.115 4.207 4.320 0.003 0.000 0.280 180 K C -0.873 175.603 176.600 -0.207 0.000 1.154 180 K CA 0.951 57.087 56.287 -0.252 0.000 0.822 180 K CB -2.453 30.027 32.500 -0.033 0.000 1.239 180 K HN 0.488 nan 8.250 nan 0.000 0.489 181 T N 1.238 115.599 114.554 -0.321 0.000 2.771 181 T HA 0.407 4.759 4.350 0.003 0.000 0.291 181 T C -0.327 174.286 174.700 -0.145 0.000 0.954 181 T CA -0.570 61.426 62.100 -0.174 0.000 1.045 181 T CB 1.142 69.918 68.868 -0.155 0.000 0.917 181 T HN 0.176 nan 8.240 nan 0.000 0.484 182 L N 4.390 125.638 121.223 0.041 0.000 2.316 182 L HA 0.549 4.891 4.340 0.003 0.000 0.280 182 L C -0.406 176.485 176.870 0.035 0.000 1.006 182 L CA 0.056 54.967 54.840 0.118 0.000 0.836 182 L CB 1.190 43.382 42.059 0.223 0.000 1.221 182 L HN 0.590 nan 8.230 nan 0.000 0.418 183 T N 4.170 118.722 114.554 -0.004 0.000 2.841 183 T HA 0.884 5.236 4.350 0.003 0.000 0.283 183 T C -0.740 173.961 174.700 0.002 0.000 1.000 183 T CA -0.440 61.654 62.100 -0.010 0.000 0.977 183 T CB 1.676 70.523 68.868 -0.034 0.000 0.979 183 T HN 0.752 nan 8.240 nan 0.000 0.446 184 A N 2.326 125.148 122.820 0.004 0.000 2.374 184 A HA 0.833 5.155 4.320 0.003 0.000 0.305 184 A C -0.229 177.355 177.584 0.000 0.000 1.053 184 A CA -0.830 51.216 52.037 0.015 0.000 0.726 184 A CB 1.197 20.202 19.000 0.008 0.000 1.229 184 A HN 0.900 nan 8.150 nan 0.000 0.431 185 S N 1.774 117.475 115.700 0.002 0.000 2.536 185 S HA 0.782 5.254 4.470 0.003 0.000 0.287 185 S C -0.934 173.647 174.600 -0.033 0.000 1.101 185 S CA -0.646 57.545 58.200 -0.015 0.000 0.950 185 S CB 1.421 64.606 63.200 -0.025 0.000 1.056 185 S HN 1.354 nan 8.310 nan 0.000 0.481 186 L N 1.871 123.062 121.223 -0.054 0.000 2.365 186 L HA 0.827 5.169 4.340 0.003 0.000 0.273 186 L C -1.269 175.503 176.870 -0.164 0.000 1.000 186 L CA -0.037 54.721 54.840 -0.135 0.000 0.819 186 L CB 2.148 44.108 42.059 -0.165 0.000 1.284 186 L HN 0.909 nan 8.230 nan 0.000 0.418 187 T N 2.947 117.365 114.554 -0.227 0.000 2.921 187 T HA 0.420 4.772 4.350 0.003 0.000 0.297 187 T C -1.371 173.197 174.700 -0.220 0.000 1.013 187 T CA -0.202 61.803 62.100 -0.157 0.000 0.990 187 T CB 0.955 69.779 68.868 -0.074 0.000 1.023 187 T HN 0.290 nan 8.240 nan 0.000 0.447 188 Y N 4.329 124.635 120.300 0.009 0.000 2.434 188 Y HA 0.268 4.820 4.550 0.003 0.000 0.341 188 Y C -1.333 174.562 175.900 -0.008 0.000 0.965 188 Y CA -2.343 55.756 58.100 -0.003 0.000 1.205 188 Y CB 1.143 39.619 38.460 0.026 0.000 1.121 188 Y HN 0.460 nan 8.280 nan 0.000 0.507 189 P HA -0.213 nan 4.420 nan 0.000 0.221 189 P C 1.393 178.726 177.300 0.055 0.000 1.145 189 P CA 1.739 64.871 63.100 0.053 0.000 0.795 189 P CB 0.303 32.016 31.700 0.022 0.000 0.775 190 S N 1.022 116.765 115.700 0.072 0.000 2.368 190 S HA -0.155 4.317 4.470 0.003 0.000 0.225 190 S C 1.430 176.050 174.600 0.033 0.000 1.030 190 S CA 1.661 59.885 58.200 0.039 0.000 0.999 190 S CB -0.973 62.241 63.200 0.024 0.000 0.844 190 S HN 0.256 nan 8.310 nan 0.000 0.459 191 D N -1.456 118.976 120.400 0.053 0.000 2.539 191 D HA 0.198 4.840 4.640 0.003 0.000 0.232 191 D C 0.531 176.864 176.300 0.055 0.000 1.256 191 D CA 0.108 54.133 54.000 0.041 0.000 0.810 191 D CB -0.503 40.313 40.800 0.026 0.000 1.090 191 D HN 0.270 nan 8.370 nan 0.000 0.519 192 Q N -0.292 119.551 119.800 0.072 0.000 2.465 192 Q HA -0.142 4.200 4.340 0.003 0.000 0.248 192 Q C -0.703 175.348 176.000 0.085 0.000 0.819 192 Q CA 1.085 56.927 55.803 0.064 0.000 1.219 192 Q CB -2.465 26.296 28.738 0.038 0.000 1.472 192 Q HN 0.336 nan 8.270 nan 0.000 0.630 193 T N 0.266 114.901 114.554 0.136 0.000 2.853 193 T HA 0.373 4.725 4.350 0.003 0.000 0.298 193 T C -0.136 174.661 174.700 0.162 0.000 0.978 193 T CA 0.694 62.892 62.100 0.165 0.000 1.152 193 T CB 0.996 70.009 68.868 0.241 0.000 0.914 193 T HN 0.267 nan 8.240 nan 0.000 0.539 194 S N 2.892 118.656 115.700 0.108 0.000 2.536 194 S HA 0.810 5.282 4.470 0.003 0.000 0.287 194 S C -0.859 173.782 174.600 0.069 0.000 1.101 194 S CA -0.962 57.276 58.200 0.064 0.000 0.950 194 S CB 0.532 63.749 63.200 0.029 0.000 1.056 194 S HN 0.691 nan 8.310 nan 0.000 0.481 195 I N 0.983 121.582 120.570 0.048 0.000 2.894 195 I HA 0.898 5.070 4.170 0.003 0.000 0.302 195 I C -0.851 175.277 176.117 0.017 0.000 1.188 195 I CA -0.735 60.597 61.300 0.054 0.000 1.014 195 I CB 2.299 40.358 38.000 0.099 0.000 1.242 195 I HN 0.640 nan 8.210 nan 0.000 0.430 196 S N 3.320 119.031 115.700 0.019 0.000 2.556 196 S HA 0.814 5.286 4.470 0.003 0.000 0.271 196 S C -1.412 173.193 174.600 0.009 0.000 1.135 196 S CA -0.745 57.456 58.200 0.003 0.000 0.858 196 S CB 2.034 65.233 63.200 -0.002 0.000 1.114 196 S HN 0.940 nan 8.310 nan 0.000 0.468 197 V N 1.393 121.305 119.914 -0.003 0.000 2.789 197 V HA 0.863 4.985 4.120 0.003 0.000 0.311 197 V C -1.077 175.019 176.094 0.003 0.000 1.073 197 V CA 0.092 62.395 62.300 0.005 0.000 0.921 197 V CB 2.146 33.967 31.823 -0.002 0.000 1.009 197 V HN 1.217 nan 8.190 nan 0.000 0.426 198 T N 4.027 118.588 114.554 0.011 0.000 2.896 198 T HA 0.738 5.090 4.350 0.003 0.000 0.297 198 T C -1.087 173.625 174.700 0.020 0.000 1.108 198 T CA -0.532 61.574 62.100 0.011 0.000 1.004 198 T CB 1.807 70.675 68.868 -0.000 0.000 1.159 198 T HN 0.822 nan 8.240 nan 0.000 0.499 199 S N 0.467 116.184 115.700 0.027 0.000 2.565 199 S HA 0.683 5.155 4.470 0.003 0.000 0.269 199 S C -1.836 172.789 174.600 0.043 0.000 1.153 199 S CA -0.712 57.510 58.200 0.036 0.000 0.835 199 S CB 0.849 64.077 63.200 0.046 0.000 1.122 199 S HN 0.592 nan 8.310 nan 0.000 0.462 200 I N 2.901 123.494 120.570 0.039 0.000 2.382 200 I HA 0.596 4.768 4.170 0.003 0.000 0.285 200 I C -0.766 175.388 176.117 0.061 0.000 1.007 200 I CA -0.741 60.582 61.300 0.039 0.000 1.142 200 I CB 1.577 39.582 38.000 0.008 0.000 1.289 200 I HN 0.332 nan 8.210 nan 0.000 0.453 201 V N 5.751 125.731 119.914 0.111 0.000 2.733 201 V HA 0.380 4.502 4.120 0.003 0.000 0.306 201 V C -1.165 175.006 176.094 0.129 0.000 1.084 201 V CA -0.456 61.903 62.300 0.098 0.000 0.905 201 V CB 2.410 34.283 31.823 0.083 0.000 1.010 201 V HN 0.672 nan 8.190 nan 0.000 0.424 202 D N 5.401 125.837 120.400 0.059 0.000 2.402 202 D HA 0.175 4.816 4.640 0.003 0.000 0.235 202 D C 0.955 177.236 176.300 -0.031 0.000 1.226 202 D CA -0.166 53.850 54.000 0.028 0.000 0.918 202 D CB 1.309 42.093 40.800 -0.026 0.000 1.043 202 D HN 0.456 nan 8.370 nan 0.000 0.506 203 L N 3.962 125.166 121.223 -0.032 0.000 2.187 203 L HA -0.128 4.214 4.340 0.003 0.000 0.213 203 L C 2.163 178.895 176.870 -0.231 0.000 1.100 203 L CA 1.458 56.229 54.840 -0.116 0.000 0.765 203 L CB -0.405 41.542 42.059 -0.188 0.000 0.904 203 L HN 0.415 nan 8.230 nan 0.000 0.437 204 K N -0.655 119.473 120.400 -0.453 0.000 2.283 204 K HA -0.134 4.188 4.320 0.003 0.000 0.202 204 K C 1.623 177.851 176.600 -0.619 0.000 1.048 204 K CA 1.018 56.668 56.287 -1.062 0.000 0.948 204 K CB -0.004 31.866 32.500 -1.051 0.000 0.742 204 K HN 0.451 nan 8.250 nan 0.000 0.458 205 E N -0.239 119.788 120.200 -0.289 0.000 2.447 205 E HA 0.023 4.375 4.350 0.003 0.000 0.195 205 E C 1.273 177.852 176.600 -0.036 0.000 1.028 205 E CA 0.370 56.688 56.400 -0.136 0.000 0.876 205 E CB 0.352 29.999 29.700 -0.089 0.000 0.885 205 E HN 0.231 nan 8.360 nan 0.000 0.500 206 I N -0.149 120.412 120.570 -0.015 0.000 3.971 206 I HA 0.058 4.230 4.170 0.003 0.000 0.303 206 I C 0.424 176.609 176.117 0.114 0.000 1.233 206 I CA 0.214 61.546 61.300 0.053 0.000 1.346 206 I CB 0.736 38.763 38.000 0.045 0.000 1.273 206 I HN -0.106 nan 8.210 nan 0.000 0.448 207 L N 1.983 123.297 121.223 0.152 0.000 2.334 207 L HA 0.479 4.821 4.340 0.003 0.000 0.270 207 L C -2.283 174.848 176.870 0.437 0.000 1.018 207 L CA -1.910 53.076 54.840 0.243 0.000 0.811 207 L CB 0.849 43.037 42.059 0.214 0.000 1.271 207 L HN -0.181 nan 8.230 nan 0.000 0.443 208 P HA 0.122 nan 4.420 nan 0.000 0.277 208 P C -0.159 177.220 177.300 0.132 0.000 1.271 208 P CA -0.365 62.901 63.100 0.275 0.000 0.795 208 P CB 0.840 32.639 31.700 0.165 0.000 1.101 209 E N -0.694 119.343 120.200 -0.272 0.000 2.153 209 E HA -0.136 4.216 4.350 0.003 0.000 0.194 209 E C -0.183 176.259 176.600 -0.264 0.000 0.988 209 E CA 1.404 57.386 56.400 -0.697 0.000 0.811 209 E CB -0.082 29.229 29.700 -0.648 0.000 0.746 209 E HN 0.457 nan 8.360 nan 0.000 0.466 210 W N 0.675 121.936 121.300 -0.065 0.000 2.532 210 W HA 0.379 5.041 4.660 0.003 0.000 0.321 210 W C -0.504 176.009 176.519 -0.010 0.000 1.037 210 W CA -0.775 56.565 57.345 -0.009 0.000 1.220 210 W CB 1.321 30.742 29.460 -0.065 0.000 1.361 210 W HN -0.274 nan 8.180 nan 0.000 0.468 211 V N 0.316 120.341 119.914 0.185 0.000 3.102 211 V HA 0.848 4.970 4.120 0.003 0.000 0.312 211 V C -0.143 175.952 176.094 0.001 0.000 1.135 211 V CA -1.273 61.069 62.300 0.069 0.000 1.022 211 V CB 1.380 33.209 31.823 0.011 0.000 1.056 211 V HN 0.486 nan 8.190 nan 0.000 0.436 212 S N 1.251 116.894 115.700 -0.096 0.000 2.608 212 S HA 0.889 5.361 4.470 0.003 0.000 0.291 212 S C -0.222 174.150 174.600 -0.379 0.000 1.146 212 S CA -0.152 57.943 58.200 -0.176 0.000 1.043 212 S CB 1.449 64.544 63.200 -0.176 0.000 1.037 212 S HN 2.198 nan 8.310 nan 0.000 0.520 213 V N -0.975 118.692 119.914 -0.411 0.000 2.680 213 V HA 1.039 5.161 4.120 0.003 0.000 0.309 213 V C 0.283 176.012 176.094 -0.609 0.000 1.052 213 V CA 0.175 62.093 62.300 -0.636 0.000 0.908 213 V CB 0.851 32.355 31.823 -0.532 0.000 1.001 213 V HN 1.474 nan 8.190 nan 0.000 0.431 214 G N 2.321 110.447 108.800 -1.123 0.000 2.428 214 G HA2 0.655 4.616 3.960 0.003 0.000 0.305 214 G HA3 0.655 4.616 3.960 0.003 0.000 0.305 214 G C -1.941 172.290 174.900 -1.116 0.000 1.260 214 G CA -0.649 43.886 45.100 -0.942 0.000 0.853 214 G HN 0.761 nan 8.290 nan 0.000 0.480 215 F N 0.166 119.943 119.950 -0.287 0.000 2.620 215 F HA 0.823 5.352 4.527 0.003 0.000 0.320 215 F C 0.457 176.281 175.800 0.041 0.000 1.069 215 F CA -0.486 57.434 58.000 -0.134 0.000 0.953 215 F CB 2.657 41.423 39.000 -0.390 0.000 1.322 215 F HN 0.692 nan 8.300 nan 0.000 0.479 216 S N -0.033 115.751 115.700 0.140 0.000 2.546 216 S HA 0.937 5.409 4.470 0.003 0.000 0.274 216 S C -1.014 173.573 174.600 -0.023 0.000 1.121 216 S CA -0.526 57.667 58.200 -0.012 0.000 0.887 216 S CB 1.901 64.965 63.200 -0.227 0.000 1.094 216 S HN 1.222 nan 8.310 nan 0.000 0.474 217 G N 0.600 109.399 108.800 -0.003 0.000 2.706 217 G HA2 0.746 4.708 3.960 0.003 0.000 0.297 217 G HA3 0.746 4.708 3.960 0.003 0.000 0.297 217 G C -0.919 174.014 174.900 0.055 0.000 1.403 217 G CA -0.306 44.782 45.100 -0.020 0.000 0.954 217 G HN 1.732 nan 8.290 nan 0.000 0.500 218 S N -0.591 115.145 115.700 0.060 0.000 2.588 218 S HA 0.886 5.358 4.470 0.003 0.000 0.269 218 S C -0.807 173.893 174.600 0.167 0.000 1.157 218 S CA -0.424 57.840 58.200 0.108 0.000 0.824 218 S CB 2.115 65.354 63.200 0.064 0.000 1.126 218 S HN 1.238 nan 8.310 nan 0.000 0.464 219 T N -0.345 114.308 114.554 0.165 0.000 2.731 219 T HA 0.645 4.997 4.350 0.003 0.000 0.300 219 T C -2.305 172.521 174.700 0.210 0.000 1.283 219 T CA -0.506 61.714 62.100 0.200 0.000 1.005 219 T CB 1.250 70.245 68.868 0.213 0.000 1.420 219 T HN 0.817 nan 8.240 nan 0.000 0.503 220 Y N 0.828 121.154 120.300 0.044 0.000 2.576 220 Y HA 0.630 5.182 4.550 0.003 0.000 0.346 220 Y C -0.463 175.451 175.900 0.023 0.000 1.018 220 Y CA -1.489 56.627 58.100 0.026 0.000 1.050 220 Y CB 1.002 39.470 38.460 0.013 0.000 1.280 220 Y HN 0.671 nan 8.280 nan 0.000 0.474 221 I N 2.671 122.853 120.570 -0.648 0.000 2.710 221 I HA 0.390 4.562 4.170 0.003 0.000 0.286 221 I C 1.141 177.135 176.117 -0.206 0.000 1.181 221 I CA 0.861 61.935 61.300 -0.376 0.000 1.430 221 I CB -0.174 37.598 38.000 -0.380 0.000 1.367 221 I HN 0.836 nan 8.210 nan 0.000 0.577 222 G N 4.215 112.966 108.800 -0.081 0.000 2.217 222 G HA2 -0.259 3.703 3.960 0.003 0.000 0.246 222 G HA3 -0.259 3.703 3.960 0.003 0.000 0.246 222 G C 0.611 175.524 174.900 0.023 0.000 0.990 222 G CA 0.247 45.338 45.100 -0.015 0.000 0.627 222 G HN 0.874 nan 8.290 nan 0.000 0.522 223 R N 0.065 120.594 120.500 0.048 0.000 2.569 223 R HA 0.286 4.628 4.340 0.003 0.000 0.429 223 R C -0.056 176.281 176.300 0.062 0.000 0.994 223 R CA -0.512 55.621 56.100 0.056 0.000 1.089 223 R CB -0.090 30.266 30.300 0.093 0.000 1.420 223 R HN 0.443 nan 8.270 nan 0.000 0.615 224 Q N 1.405 121.226 119.800 0.035 0.000 2.361 224 Q HA 0.490 4.832 4.340 0.003 0.000 0.276 224 Q C -0.328 175.688 176.000 0.027 0.000 1.022 224 Q CA 0.441 56.269 55.803 0.041 0.000 0.898 224 Q CB 1.312 30.058 28.738 0.012 0.000 1.246 224 Q HN 0.468 nan 8.270 nan 0.000 0.410 225 A N 1.760 124.607 122.820 0.044 0.000 2.574 225 A HA 0.545 4.867 4.320 0.003 0.000 0.297 225 A C -0.950 176.552 177.584 -0.136 0.000 1.062 225 A CA -0.599 51.427 52.037 -0.018 0.000 0.686 225 A CB 2.199 21.236 19.000 0.063 0.000 1.285 225 A HN 0.529 nan 8.150 nan 0.000 0.403 226 T N 0.324 114.757 114.554 -0.202 0.000 2.902 226 T HA 0.642 4.994 4.350 0.003 0.000 0.283 226 T C -0.972 173.454 174.700 -0.457 0.000 1.009 226 T CA -0.180 61.792 62.100 -0.213 0.000 1.051 226 T CB 0.235 69.041 68.868 -0.102 0.000 0.999 226 T HN 0.629 nan 8.240 nan 0.000 0.474 227 H N 2.342 121.382 119.070 -0.049 0.000 2.539 227 H HA 0.540 5.098 4.556 0.003 0.000 0.332 227 H C -0.493 174.706 175.328 -0.216 0.000 1.031 227 H CA -0.684 55.313 56.048 -0.086 0.000 1.206 227 H CB 1.152 30.894 29.762 -0.034 0.000 1.446 227 H HN 0.557 nan 8.280 nan 0.000 0.496 228 E N 2.047 122.075 120.200 -0.287 0.000 2.248 228 E HA 0.470 4.821 4.350 0.003 0.000 0.267 228 E C -0.919 175.549 176.600 -0.221 0.000 0.877 228 E CA -0.954 55.215 56.400 -0.385 0.000 0.759 228 E CB 2.882 32.156 29.700 -0.710 0.000 1.182 228 E HN 0.202 nan 8.360 nan 0.000 0.418 229 V N 4.320 124.107 119.914 -0.211 0.000 2.435 229 V HA 0.179 4.300 4.120 0.003 0.000 0.290 229 V C 0.753 176.944 176.094 0.162 0.000 1.030 229 V CA -0.291 61.947 62.300 -0.105 0.000 0.881 229 V CB 1.300 32.783 31.823 -0.567 0.000 0.983 229 V HN 0.731 nan 8.190 nan 0.000 0.445 230 L N 3.440 124.869 121.223 0.345 0.000 2.253 230 L HA 0.216 4.558 4.340 0.003 0.000 0.205 230 L C 0.612 177.768 176.870 0.477 0.000 1.078 230 L CA 0.663 55.754 54.840 0.417 0.000 0.805 230 L CB 0.000 42.262 42.059 0.337 0.000 0.963 230 L HN 0.933 nan 8.230 nan 0.000 0.459 231 N N -3.015 115.980 118.700 0.492 0.000 3.020 231 N HA 0.411 5.153 4.740 0.003 0.000 0.248 231 N C -1.803 174.119 175.510 0.685 0.000 1.480 231 N CA -0.759 52.545 53.050 0.423 0.000 0.874 231 N CB 0.913 39.581 38.487 0.301 0.000 1.433 231 N HN -0.052 nan 8.380 nan 0.000 0.530 232 W N 0.288 121.859 121.300 0.452 0.000 3.800 232 W HA 0.534 5.196 4.660 0.003 0.000 0.299 232 W C -2.418 174.464 176.519 0.604 0.000 1.231 232 W CA -1.145 56.571 57.345 0.619 0.000 1.232 232 W CB 0.714 30.622 29.460 0.747 0.000 1.291 232 W HN 0.630 nan 8.180 nan 0.000 0.514 233 Y N 7.348 127.936 120.300 0.480 0.000 2.425 233 Y HA 0.757 5.308 4.550 0.003 0.000 0.344 233 Y C -2.076 173.764 175.900 -0.099 0.000 0.969 233 Y CA -1.742 56.408 58.100 0.083 0.000 1.052 233 Y CB 1.536 40.056 38.460 0.099 0.000 1.215 233 Y HN 0.296 nan 8.280 nan 0.000 0.451 234 F N 4.493 123.557 119.950 -1.476 0.000 2.596 234 F HA 0.609 5.138 4.527 0.003 0.000 0.311 234 F C -1.508 173.507 175.800 -1.308 0.000 1.116 234 F CA -0.226 56.978 58.000 -1.325 0.000 0.957 234 F CB 2.109 40.167 39.000 -1.571 0.000 1.250 234 F HN 0.589 nan 8.300 nan 0.000 0.444 235 T N 3.623 117.247 114.554 -1.549 0.000 3.105 235 T HA 0.639 4.991 4.350 0.003 0.000 0.321 235 T C -1.643 172.539 174.700 -0.862 0.000 1.135 235 T CA -0.241 61.279 62.100 -0.968 0.000 1.053 235 T CB 0.946 69.475 68.868 -0.564 0.000 1.133 235 T HN 0.961 nan 8.240 nan 0.000 0.463 236 S N 2.823 118.221 115.700 -0.503 0.000 2.548 236 S HA 0.899 5.371 4.470 0.003 0.000 0.286 236 S C -0.564 173.952 174.600 -0.140 0.000 1.098 236 S CA -0.755 57.288 58.200 -0.261 0.000 0.930 236 S CB 2.136 65.269 63.200 -0.112 0.000 1.070 236 S HN 0.930 nan 8.310 nan 0.000 0.480 237 T N 0.407 114.878 114.554 -0.138 0.000 2.885 237 T HA 0.574 4.925 4.350 0.003 0.000 0.322 237 T C -1.046 173.579 174.700 -0.125 0.000 1.387 237 T CA -0.523 61.535 62.100 -0.069 0.000 1.041 237 T CB 0.829 69.680 68.868 -0.028 0.000 1.287 237 T HN 0.491 nan 8.240 nan 0.000 0.491 238 F N 1.825 121.766 119.950 -0.015 0.000 2.656 238 F HA 0.487 5.016 4.527 0.003 0.000 0.291 238 F C 1.244 177.034 175.800 -0.016 0.000 1.122 238 F CA -0.178 57.811 58.000 -0.018 0.000 1.427 238 F CB 0.500 39.478 39.000 -0.037 0.000 1.125 238 F HN 0.352 nan 8.300 nan 0.000 0.583 239 I N 1.790 122.455 120.570 0.159 0.000 2.261 239 I HA 0.168 4.340 4.170 0.003 0.000 0.285 239 I C 0.482 176.619 176.117 0.033 0.000 1.113 239 I CA -0.341 61.009 61.300 0.083 0.000 1.377 239 I CB -1.455 36.587 38.000 0.071 0.000 1.530 239 I HN 0.122 nan 8.210 nan 0.000 0.607 240 N N 2.969 121.678 118.700 0.015 0.000 2.513 240 N HA 0.624 5.366 4.740 0.003 0.000 0.268 240 N C 0.575 176.074 175.510 -0.018 0.000 1.180 240 N CA 0.377 53.416 53.050 -0.019 0.000 0.948 240 N CB 0.127 38.587 38.487 -0.045 0.000 1.083 240 N HN 0.623 nan 8.380 nan 0.000 0.455 241 T N 0.000 114.539 114.554 -0.024 0.000 3.816 241 T HA 0.000 4.352 4.350 0.003 0.000 0.228 241 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 241 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 241 T HN 0.000 nan 8.240 nan 0.000 0.658