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 1hql_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVSFTFPNFW SDVEDSIIFQ GDANTTAGTL QLCKTNQYGT PLQWSAGRAL DATA SEQUENCE YSDPVQLWDN KTESVASFYT EFTFFLKITG NGPADGLAFF LAPPDSDVKD DATA SEQUENCE AGEYLGLFNK STATQPSKNQ VVAVEFDTWT NPNFPEPSYR HIGINVNSIV DATA SEQUENCE SVATKRWEDS DIFSGKIATA RISYDGSAEI LTVVLSYPDG SDYILSHSVD DATA SEQUENCE MRQNLPESVR VGISASTGNN QFLTVYILSW RFSSNL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.661 174.600 0.102 0.000 1.055 4 S CA 0.000 58.251 58.200 0.086 0.000 1.107 4 S CB 0.000 63.234 63.200 0.057 0.000 0.593 5 V N 3.350 123.354 119.914 0.151 0.000 2.581 5 V HA 0.970 5.090 4.120 0.000 0.000 0.303 5 V C 0.036 176.233 176.094 0.173 0.000 1.041 5 V CA -0.280 62.140 62.300 0.200 0.000 0.907 5 V CB 1.905 33.904 31.823 0.293 0.000 0.994 5 V HN 0.895 nan 8.190 nan 0.000 0.442 6 S N 3.793 119.566 115.700 0.120 0.000 2.537 6 S HA 0.903 5.373 4.470 0.000 0.000 0.271 6 S C -1.222 173.337 174.600 -0.068 0.000 1.148 6 S CA -0.742 57.429 58.200 -0.048 0.000 0.868 6 S CB 2.088 65.231 63.200 -0.095 0.000 1.115 6 S HN 1.310 nan 8.310 nan 0.000 0.461 7 F N -1.531 118.248 119.950 -0.285 0.000 2.693 7 F HA 0.869 5.396 4.527 0.000 0.000 0.309 7 F C -1.207 174.315 175.800 -0.462 0.000 1.129 7 F CA -0.757 56.962 58.000 -0.468 0.000 0.948 7 F CB 1.369 39.850 39.000 -0.865 0.000 1.315 7 F HN 0.572 nan 8.300 nan 0.000 0.447 8 T N 2.278 116.656 114.554 -0.292 0.000 2.928 8 T HA 0.568 4.918 4.350 0.000 0.000 0.296 8 T C -1.592 172.862 174.700 -0.410 0.000 1.000 8 T CA -0.315 61.629 62.100 -0.260 0.000 0.989 8 T CB 0.933 69.705 68.868 -0.160 0.000 1.005 8 T HN 0.512 nan 8.240 nan 0.000 0.442 9 F N 4.564 124.517 119.950 0.006 0.000 2.434 9 F HA 0.319 4.846 4.527 -0.000 0.000 0.367 9 F C -1.498 174.196 175.800 -0.176 0.000 1.093 9 F CA -2.242 55.661 58.000 -0.163 0.000 1.085 9 F CB 2.094 40.851 39.000 -0.405 0.000 1.322 9 F HN 0.364 nan 8.300 nan 0.000 0.452 10 P HA -0.096 nan 4.420 nan 0.000 0.223 10 P C -0.706 176.625 177.300 0.051 0.000 1.151 10 P CA 1.237 64.374 63.100 0.060 0.000 0.787 10 P CB 0.246 31.986 31.700 0.066 0.000 0.788 11 N N -2.216 116.453 118.700 -0.052 0.000 3.373 11 N HA 0.208 4.948 4.740 0.000 0.000 0.275 11 N C -1.143 174.146 175.510 -0.368 0.000 1.489 11 N CA -0.786 52.208 53.050 -0.093 0.000 0.872 11 N CB -0.492 38.121 38.487 0.210 0.000 1.555 11 N HN -0.301 nan 8.380 nan 0.000 0.500 12 F N -0.902 119.056 119.950 0.013 0.000 2.850 12 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 12 F C 0.216 175.988 175.800 -0.046 0.000 1.182 12 F CA -0.734 57.267 58.000 0.001 0.000 1.270 12 F CB -0.042 38.916 39.000 -0.069 0.000 0.979 12 F HN 0.449 nan 8.300 nan 0.000 0.506 13 W N 0.615 122.039 121.300 0.208 0.000 2.436 13 W HA -0.054 4.606 4.660 -0.000 0.000 0.284 13 W C 1.824 178.426 176.519 0.139 0.000 1.225 13 W CA 0.824 58.259 57.345 0.150 0.000 1.271 13 W CB -0.240 29.281 29.460 0.102 0.000 1.114 13 W HN 0.028 nan 8.180 nan 0.000 0.559 14 S N 0.404 116.320 115.700 0.359 0.000 2.617 14 S HA 0.042 4.512 4.470 0.000 0.000 0.259 14 S C 0.126 174.870 174.600 0.240 0.000 1.301 14 S CA -0.697 57.664 58.200 0.267 0.000 0.984 14 S CB 0.668 64.011 63.200 0.238 0.000 0.954 14 S HN 0.003 nan 8.310 nan 0.000 0.572 15 D N 1.880 122.396 120.400 0.193 0.000 2.551 15 D HA 0.133 4.773 4.640 0.000 0.000 0.223 15 D C 1.137 177.558 176.300 0.201 0.000 1.144 15 D CA -0.027 54.075 54.000 0.169 0.000 1.025 15 D CB 0.464 41.337 40.800 0.123 0.000 1.085 15 D HN 0.549 nan 8.370 nan 0.000 0.506 16 V N -0.508 119.561 119.914 0.259 0.000 3.593 16 V HA -0.088 4.032 4.120 0.000 0.000 0.275 16 V C 1.522 177.762 176.094 0.245 0.000 1.237 16 V CA 0.514 62.987 62.300 0.289 0.000 1.194 16 V CB -0.755 31.232 31.823 0.273 0.000 0.949 16 V HN 0.192 nan 8.190 nan 0.000 0.467 17 E N 0.944 121.278 120.200 0.224 0.000 2.058 17 E HA -0.180 4.170 4.350 0.000 0.000 0.194 17 E C 0.735 177.404 176.600 0.116 0.000 0.997 17 E CA 1.636 58.160 56.400 0.207 0.000 0.801 17 E CB -0.142 29.636 29.700 0.130 0.000 0.746 17 E HN 0.693 nan 8.360 nan 0.000 0.450 18 D N -0.265 120.184 120.400 0.082 0.000 3.038 18 D HA 0.123 4.763 4.640 0.000 0.000 0.243 18 D C 0.032 176.327 176.300 -0.008 0.000 1.245 18 D CA 0.197 54.213 54.000 0.026 0.000 0.871 18 D CB 0.886 41.703 40.800 0.028 0.000 1.089 18 D HN -0.039 nan 8.370 nan 0.000 0.464 19 S N -0.842 114.836 115.700 -0.035 0.000 2.067 19 S HA 0.150 4.620 4.470 0.000 0.000 0.249 19 S C 0.403 174.856 174.600 -0.245 0.000 0.916 19 S CA -0.255 57.876 58.200 -0.115 0.000 1.458 19 S CB 1.295 64.592 63.200 0.162 0.000 1.037 19 S HN 0.147 nan 8.310 nan 0.000 0.483 20 I N 2.459 122.909 120.570 -0.199 0.000 2.498 20 I HA 0.476 4.646 4.170 0.000 0.000 0.290 20 I C -1.171 174.659 176.117 -0.478 0.000 1.032 20 I CA -0.653 60.405 61.300 -0.402 0.000 1.073 20 I CB 2.038 39.677 38.000 -0.601 0.000 1.251 20 I HN 0.074 nan 8.210 nan 0.000 0.426 21 I N 6.130 126.447 120.570 -0.420 0.000 2.312 21 I HA 0.240 4.410 4.170 0.000 0.000 0.291 21 I C -0.730 175.181 176.117 -0.344 0.000 1.031 21 I CA -0.262 60.876 61.300 -0.270 0.000 1.293 21 I CB 0.424 38.325 38.000 -0.166 0.000 1.403 21 I HN 0.319 nan 8.210 nan 0.000 0.484 22 F N 5.340 125.252 119.950 -0.063 0.000 2.411 22 F HA 0.383 4.910 4.527 0.000 0.000 0.350 22 F C 0.557 176.322 175.800 -0.058 0.000 1.114 22 F CA -0.326 57.633 58.000 -0.069 0.000 1.135 22 F CB 0.777 39.730 39.000 -0.077 0.000 1.120 22 F HN 0.405 nan 8.300 nan 0.000 0.495 23 Q N 1.588 121.442 119.800 0.090 0.000 2.348 23 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 23 Q C 0.643 176.657 176.000 0.024 0.000 1.067 23 Q CA -0.474 55.350 55.803 0.035 0.000 0.839 23 Q CB 2.295 31.033 28.738 -0.001 0.000 1.354 23 Q HN 0.898 nan 8.270 nan 0.000 0.447 24 G N 2.165 110.967 108.800 0.003 0.000 2.611 24 G HA2 -0.365 3.595 3.960 0.000 0.000 0.301 24 G HA3 -0.365 3.595 3.960 0.000 0.000 0.301 24 G C 0.085 174.981 174.900 -0.008 0.000 1.233 24 G CA 0.594 45.689 45.100 -0.009 0.000 0.993 24 G HN 0.748 nan 8.290 nan 0.000 0.553 25 D N 1.764 122.151 120.400 -0.021 0.000 2.347 25 D HA 0.419 5.059 4.640 0.000 0.000 0.215 25 D C 1.731 178.007 176.300 -0.039 0.000 0.976 25 D CA 1.158 55.136 54.000 -0.036 0.000 0.884 25 D CB -0.480 40.290 40.800 -0.049 0.000 0.915 25 D HN 0.948 nan 8.370 nan 0.000 0.526 26 A N 0.721 123.542 122.820 0.001 0.000 2.587 26 A HA 0.198 4.518 4.320 0.000 0.000 0.233 26 A C 0.683 178.282 177.584 0.025 0.000 1.049 26 A CA 0.520 52.593 52.037 0.060 0.000 0.754 26 A CB 0.117 19.212 19.000 0.160 0.000 0.977 26 A HN 0.196 nan 8.150 nan 0.000 0.509 27 N N -1.306 117.344 118.700 -0.082 0.000 3.355 27 N HA 0.323 5.063 4.740 0.000 0.000 0.238 27 N C -1.030 174.296 175.510 -0.307 0.000 1.466 27 N CA 0.316 53.056 53.050 -0.518 0.000 0.882 27 N CB 1.368 39.611 38.487 -0.406 0.000 1.406 27 N HN 0.849 nan 8.380 nan 0.000 0.500 28 T N -1.288 113.040 114.554 -0.377 0.000 2.907 28 T HA 0.739 5.089 4.350 0.000 0.000 0.284 28 T C -0.488 174.121 174.700 -0.151 0.000 1.004 28 T CA -0.206 61.782 62.100 -0.186 0.000 1.063 28 T CB 1.151 69.958 68.868 -0.102 0.000 0.992 28 T HN 0.318 nan 8.240 nan 0.000 0.483 29 T N 2.003 116.484 114.554 -0.121 0.000 3.066 29 T HA 0.616 4.966 4.350 0.000 0.000 0.318 29 T C 0.296 174.883 174.700 -0.189 0.000 0.979 29 T CA 0.028 62.075 62.100 -0.088 0.000 1.025 29 T CB 0.744 69.632 68.868 0.033 0.000 1.002 29 T HN 1.490 nan 8.240 nan 0.000 0.453 30 A N 2.048 124.714 122.820 -0.257 0.000 2.466 30 A HA 0.118 4.439 4.320 0.000 0.000 0.295 30 A C 1.682 178.492 177.584 -1.290 0.000 1.465 30 A CA 1.366 53.099 52.037 -0.508 0.000 0.744 30 A CB -1.927 16.993 19.000 -0.135 0.000 1.098 30 A HN 2.485 nan 8.150 nan 0.000 0.402 31 G N -1.875 105.929 108.800 -1.659 0.000 2.184 31 G HA2 0.067 4.027 3.960 0.000 0.000 0.264 31 G HA3 0.067 4.027 3.960 0.000 0.000 0.264 31 G C 1.079 175.699 174.900 -0.467 0.000 0.975 31 G CA 1.688 45.722 45.100 -1.777 0.000 0.642 31 G HN 2.999 nan 8.290 nan 0.000 0.536 32 T N -2.086 112.326 114.554 -0.236 0.000 2.888 32 T HA 0.763 5.113 4.350 0.000 0.000 0.288 32 T C -0.224 174.381 174.700 -0.159 0.000 1.063 32 T CA -0.996 61.119 62.100 0.026 0.000 1.010 32 T CB 2.216 71.123 68.868 0.065 0.000 1.214 32 T HN 0.568 nan 8.240 nan 0.000 0.533 33 L N 1.384 122.410 121.223 -0.329 0.000 2.282 33 L HA 0.508 4.848 4.340 0.000 0.000 0.288 33 L C 0.051 176.822 176.870 -0.164 0.000 1.033 33 L CA -0.677 53.919 54.840 -0.407 0.000 0.807 33 L CB 1.606 43.242 42.059 -0.706 0.000 1.209 33 L HN 0.735 nan 8.230 nan 0.000 0.423 34 Q N 3.057 122.777 119.800 -0.134 0.000 2.381 34 Q HA 0.231 4.571 4.340 0.000 0.000 0.263 34 Q C 0.229 176.126 176.000 -0.172 0.000 1.030 34 Q CA -0.696 54.995 55.803 -0.187 0.000 0.772 34 Q CB 1.412 30.072 28.738 -0.131 0.000 1.232 34 Q HN 0.648 nan 8.270 nan 0.000 0.476 35 L N 1.684 122.790 121.223 -0.194 0.000 2.093 35 L HA 0.011 4.351 4.340 0.000 0.000 0.208 35 L C 0.717 177.513 176.870 -0.123 0.000 1.085 35 L CA 0.850 55.605 54.840 -0.142 0.000 0.755 35 L CB -0.774 41.191 42.059 -0.156 0.000 0.904 35 L HN 0.599 nan 8.230 nan 0.000 0.435 36 C N 0.008 119.215 119.300 -0.156 0.000 2.435 36 C HA 0.409 4.869 4.460 0.000 0.000 0.333 36 C C 0.812 175.729 174.990 -0.122 0.000 1.202 36 C CA -1.347 57.595 59.018 -0.127 0.000 1.830 36 C CB 1.982 29.641 27.740 -0.136 0.000 2.326 36 C HN 0.240 nan 8.230 nan 0.000 0.507 37 K N 1.279 121.629 120.400 -0.084 0.000 2.202 37 K HA 0.517 4.837 4.320 0.000 0.000 0.264 37 K C 0.248 176.819 176.600 -0.048 0.000 1.010 37 K CA 0.215 56.465 56.287 -0.062 0.000 0.940 37 K CB 0.802 33.276 32.500 -0.043 0.000 0.983 37 K HN 0.887 nan 8.250 nan 0.000 0.475 38 T N -1.003 113.538 114.554 -0.022 0.000 2.907 38 T HA 0.292 4.642 4.350 0.000 0.000 0.292 38 T C -0.229 174.489 174.700 0.029 0.000 1.043 38 T CA -1.277 60.827 62.100 0.008 0.000 1.003 38 T CB 1.165 70.054 68.868 0.035 0.000 1.084 38 T HN 0.644 nan 8.240 nan 0.000 0.483 39 N N 1.049 119.785 118.700 0.059 0.000 2.322 39 N HA 0.075 4.815 4.740 0.000 0.000 0.270 39 N C 1.358 176.918 175.510 0.085 0.000 1.286 39 N CA -0.717 52.387 53.050 0.090 0.000 0.948 39 N CB 0.194 38.773 38.487 0.155 0.000 1.164 39 N HN 0.764 nan 8.380 nan 0.000 0.551 40 Q N -1.257 118.582 119.800 0.064 0.000 2.500 40 Q HA -0.138 4.202 4.340 0.000 0.000 0.213 40 Q C 0.042 175.928 176.000 -0.189 0.000 0.974 40 Q CA 1.384 57.135 55.803 -0.088 0.000 0.918 40 Q CB -0.532 28.092 28.738 -0.190 0.000 0.980 40 Q HN 0.777 nan 8.270 nan 0.000 0.505 41 Y N 0.172 120.483 120.300 0.019 0.000 2.468 41 Y HA 0.379 4.929 4.550 0.000 0.000 0.268 41 Y C 1.574 177.495 175.900 0.035 0.000 1.177 41 Y CA 0.186 58.301 58.100 0.025 0.000 1.265 41 Y CB 0.589 39.062 38.460 0.022 0.000 1.103 41 Y HN 0.297 nan 8.280 nan 0.000 0.522 42 G N 0.168 109.055 108.800 0.144 0.000 2.162 42 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 42 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 42 G C 0.212 175.186 174.900 0.124 0.000 0.976 42 G CA 0.487 45.661 45.100 0.123 0.000 0.655 42 G HN 0.282 nan 8.290 nan 0.000 0.533 43 T N 3.828 118.457 114.554 0.125 0.000 2.780 43 T HA 0.507 4.858 4.350 0.000 0.000 0.294 43 T C -1.897 172.823 174.700 0.033 0.000 0.949 43 T CA -0.635 61.510 62.100 0.075 0.000 1.074 43 T CB 2.117 71.016 68.868 0.052 0.000 0.910 43 T HN 0.233 nan 8.240 nan 0.000 0.501 44 P HA 0.159 nan 4.420 nan 0.000 0.271 44 P C -0.195 177.064 177.300 -0.067 0.000 1.216 44 P CA -0.351 62.724 63.100 -0.041 0.000 0.771 44 P CB 0.707 32.368 31.700 -0.064 0.000 0.864 45 L N 2.641 123.829 121.223 -0.058 0.000 2.452 45 L HA 0.152 4.492 4.340 0.000 0.000 0.267 45 L C 1.387 178.205 176.870 -0.088 0.000 1.188 45 L CA -0.317 54.492 54.840 -0.052 0.000 0.821 45 L CB -0.173 41.872 42.059 -0.023 0.000 1.102 45 L HN 0.361 nan 8.230 nan 0.000 0.470 46 Q N 0.604 120.365 119.800 -0.065 0.000 2.312 46 Q HA 0.072 4.412 4.340 0.000 0.000 0.236 46 Q C -1.005 175.002 176.000 0.011 0.000 0.965 46 Q CA -0.436 55.301 55.803 -0.110 0.000 0.894 46 Q CB 0.462 29.199 28.738 -0.002 0.000 1.225 46 Q HN 0.462 nan 8.270 nan 0.000 0.478 47 W N 0.469 121.709 121.300 -0.101 0.000 7.223 47 W HA -0.236 4.424 4.660 -0.000 0.000 0.419 47 W C -0.478 176.003 176.519 -0.063 0.000 1.661 47 W CA 0.178 57.477 57.345 -0.077 0.000 1.173 47 W CB -1.739 27.684 29.460 -0.061 0.000 2.887 47 W HN 0.274 nan 8.180 nan 0.000 1.606 48 S N 0.115 115.825 115.700 0.017 0.000 2.648 48 S HA 0.981 5.451 4.470 0.000 0.000 0.305 48 S C 0.115 174.704 174.600 -0.019 0.000 1.094 48 S CA -0.377 57.826 58.200 0.005 0.000 0.983 48 S CB 2.193 65.369 63.200 -0.040 0.000 1.101 48 S HN 0.557 nan 8.310 nan 0.000 0.514 49 A N 0.284 123.092 122.820 -0.020 0.000 2.604 49 A HA 0.902 5.222 4.320 0.000 0.000 0.295 49 A C -0.540 177.015 177.584 -0.047 0.000 1.067 49 A CA -0.417 51.597 52.037 -0.038 0.000 0.683 49 A CB 1.518 20.509 19.000 -0.016 0.000 1.281 49 A HN 1.191 nan 8.150 nan 0.000 0.407 50 G N 0.407 109.168 108.800 -0.064 0.000 2.703 50 G HA2 0.674 4.634 3.960 0.000 0.000 0.294 50 G HA3 0.674 4.634 3.960 0.000 0.000 0.294 50 G C -1.479 173.384 174.900 -0.061 0.000 1.451 50 G CA -0.728 44.340 45.100 -0.052 0.000 0.869 50 G HN 0.768 nan 8.290 nan 0.000 0.516 51 R N -0.507 119.973 120.500 -0.033 0.000 2.740 51 R HA 0.752 5.092 4.340 0.000 0.000 0.273 51 R C -1.135 175.135 176.300 -0.050 0.000 0.998 51 R CA -1.007 55.084 56.100 -0.015 0.000 0.900 51 R CB 2.674 33.001 30.300 0.045 0.000 1.223 51 R HN 0.824 nan 8.270 nan 0.000 0.466 52 A N 2.881 125.626 122.820 -0.125 0.000 2.363 52 A HA 0.552 4.872 4.320 0.000 0.000 0.296 52 A C -1.156 176.326 177.584 -0.170 0.000 1.237 52 A CA -0.588 51.291 52.037 -0.264 0.000 0.773 52 A CB 0.464 19.256 19.000 -0.347 0.000 1.153 52 A HN 0.381 nan 8.150 nan 0.000 0.473 53 L N 1.903 123.023 121.223 -0.172 0.000 2.325 53 L HA 0.400 4.740 4.340 0.000 0.000 0.278 53 L C -0.155 176.642 176.870 -0.121 0.000 1.023 53 L CA -0.528 54.242 54.840 -0.117 0.000 0.811 53 L CB 0.991 42.973 42.059 -0.129 0.000 1.249 53 L HN 0.645 nan 8.230 nan 0.000 0.431 54 Y N 1.323 121.482 120.300 -0.234 0.000 2.465 54 Y HA 0.054 4.604 4.550 0.000 0.000 0.331 54 Y C 1.591 177.324 175.900 -0.279 0.000 1.102 54 Y CA 0.243 58.098 58.100 -0.408 0.000 1.358 54 Y CB 1.058 39.096 38.460 -0.704 0.000 1.213 54 Y HN 0.807 nan 8.280 nan 0.000 0.525 55 S N 2.611 117.842 115.700 -0.780 0.000 2.369 55 S HA -0.230 4.240 4.470 0.000 0.000 0.225 55 S C -0.065 174.263 174.600 -0.455 0.000 1.043 55 S CA 1.752 59.617 58.200 -0.558 0.000 1.074 55 S CB -0.387 62.496 63.200 -0.527 0.000 0.962 55 S HN 0.740 nan 8.310 nan 0.000 0.433 56 D N 2.793 122.819 120.400 -0.623 0.000 2.417 56 D HA 0.283 4.923 4.640 0.000 0.000 0.250 56 D C -2.370 173.912 176.300 -0.030 0.000 1.166 56 D CA -1.099 52.776 54.000 -0.207 0.000 0.881 56 D CB 0.460 41.251 40.800 -0.014 0.000 1.164 56 D HN 0.151 nan 8.370 nan 0.000 0.467 57 P HA 0.179 nan 4.420 nan 0.000 0.276 57 P C -0.772 176.553 177.300 0.041 0.000 1.244 57 P CA -0.553 62.538 63.100 -0.015 0.000 0.801 57 P CB 0.826 32.504 31.700 -0.036 0.000 1.006 58 V N 2.224 122.157 119.914 0.030 0.000 2.555 58 V HA 0.226 4.346 4.120 0.000 0.000 0.302 58 V C -0.232 175.899 176.094 0.061 0.000 1.038 58 V CA -0.600 61.752 62.300 0.088 0.000 0.887 58 V CB 1.532 33.421 31.823 0.111 0.000 0.991 58 V HN 0.424 nan 8.190 nan 0.000 0.434 59 Q N 3.708 123.556 119.800 0.080 0.000 2.369 59 Q HA 0.340 4.680 4.340 0.000 0.000 0.247 59 Q C 0.710 176.774 176.000 0.106 0.000 1.083 59 Q CA 0.143 55.970 55.803 0.040 0.000 0.905 59 Q CB 0.925 29.686 28.738 0.038 0.000 1.305 59 Q HN 0.669 nan 8.270 nan 0.000 0.465 60 L N 2.244 123.517 121.223 0.083 0.000 2.023 60 L HA 0.085 4.425 4.340 0.000 0.000 0.205 60 L C 0.277 177.383 176.870 0.392 0.000 1.073 60 L CA 1.099 56.098 54.840 0.265 0.000 0.745 60 L CB 0.181 42.438 42.059 0.331 0.000 0.900 60 L HN 0.739 nan 8.230 nan 0.000 0.435 61 W N -2.297 119.078 121.300 0.125 0.000 2.962 61 W HA 0.459 5.120 4.660 0.000 0.000 0.405 61 W C -1.657 174.912 176.519 0.082 0.000 1.121 61 W CA -0.785 56.628 57.345 0.113 0.000 1.164 61 W CB 0.690 30.221 29.460 0.118 0.000 1.489 61 W HN -0.267 nan 8.180 nan 0.000 0.599 62 D N 0.340 121.012 120.400 0.452 0.000 2.579 62 D HA 0.162 4.802 4.640 0.000 0.000 0.257 62 D C 0.110 176.703 176.300 0.489 0.000 1.176 62 D CA -0.507 53.641 54.000 0.247 0.000 0.914 62 D CB 2.408 43.292 40.800 0.140 0.000 1.431 62 D HN 0.219 nan 8.370 nan 0.000 0.454 63 N N 0.369 119.250 118.700 0.303 0.000 2.400 63 N HA 0.008 4.748 4.740 0.000 0.000 0.228 63 N C 1.133 176.745 175.510 0.171 0.000 1.023 63 N CA 0.332 53.559 53.050 0.296 0.000 1.150 63 N CB 0.280 38.914 38.487 0.244 0.000 1.452 63 N HN 0.187 nan 8.380 nan 0.000 0.605 64 K N 0.043 120.514 120.400 0.118 0.000 2.286 64 K HA -0.075 4.245 4.320 0.000 0.000 0.203 64 K C 1.768 178.415 176.600 0.078 0.000 1.045 64 K CA 1.489 57.826 56.287 0.083 0.000 0.935 64 K CB -0.125 32.412 32.500 0.061 0.000 0.737 64 K HN 0.346 nan 8.250 nan 0.000 0.460 65 T N 0.477 115.086 114.554 0.092 0.000 2.896 65 T HA -0.073 4.277 4.350 0.000 0.000 0.263 65 T C -0.237 174.518 174.700 0.092 0.000 1.050 65 T CA 0.331 62.481 62.100 0.083 0.000 1.140 65 T CB -0.102 68.817 68.868 0.085 0.000 0.877 65 T HN 0.311 nan 8.240 nan 0.000 0.457 66 E N 1.450 121.724 120.200 0.123 0.000 2.937 66 E HA -0.114 4.236 4.350 0.000 0.000 0.152 66 E C -0.828 175.836 176.600 0.107 0.000 1.769 66 E CA 0.261 56.728 56.400 0.113 0.000 0.688 66 E CB -1.422 28.321 29.700 0.072 0.000 1.091 66 E HN 0.591 nan 8.360 nan 0.000 0.362 67 S N -0.894 114.895 115.700 0.147 0.000 2.317 67 S HA 0.277 4.747 4.470 0.000 0.000 0.208 67 S C -0.410 174.307 174.600 0.195 0.000 0.849 67 S CA -0.947 57.333 58.200 0.133 0.000 1.042 67 S CB 0.305 63.569 63.200 0.107 0.000 1.316 67 S HN 0.208 nan 8.310 nan 0.000 0.386 68 V N 2.576 122.608 119.914 0.196 0.000 2.585 68 V HA 0.576 4.696 4.120 0.000 0.000 0.296 68 V C 1.267 177.519 176.094 0.264 0.000 1.035 68 V CA 0.318 62.790 62.300 0.286 0.000 1.084 68 V CB 0.395 32.375 31.823 0.261 0.000 0.953 68 V HN 1.102 nan 8.190 nan 0.000 0.483 69 A N 4.643 127.666 122.820 0.338 0.000 2.386 69 A HA 0.547 4.868 4.320 0.000 0.000 0.248 69 A C 0.521 178.313 177.584 0.346 0.000 1.082 69 A CA -0.135 52.082 52.037 0.300 0.000 0.789 69 A CB 0.271 19.460 19.000 0.315 0.000 1.025 69 A HN 0.788 nan 8.150 nan 0.000 0.490 70 S N 0.012 115.843 115.700 0.218 0.000 2.565 70 S HA 0.804 5.274 4.470 0.000 0.000 0.290 70 S C -0.687 174.042 174.600 0.215 0.000 1.150 70 S CA -0.253 58.018 58.200 0.119 0.000 1.058 70 S CB 0.798 63.985 63.200 -0.023 0.000 1.032 70 S HN 0.854 nan 8.310 nan 0.000 0.510 71 F N 0.199 120.244 119.950 0.159 0.000 2.686 71 F HA 0.799 5.326 4.527 0.000 0.000 0.311 71 F C -1.645 174.166 175.800 0.018 0.000 1.128 71 F CA -1.420 56.570 58.000 -0.016 0.000 0.946 71 F CB 0.986 39.994 39.000 0.013 0.000 1.336 71 F HN 0.525 nan 8.300 nan 0.000 0.457 72 Y N 0.382 120.641 120.300 -0.068 0.000 2.470 72 Y HA 0.648 5.199 4.550 0.000 0.000 0.341 72 Y C -1.327 174.504 175.900 -0.115 0.000 1.021 72 Y CA -0.678 57.386 58.100 -0.060 0.000 1.025 72 Y CB 2.184 40.568 38.460 -0.128 0.000 1.266 72 Y HN 1.069 nan 8.280 nan 0.000 0.448 73 T N 5.014 119.156 114.554 -0.686 0.000 2.933 73 T HA 0.477 4.827 4.350 0.000 0.000 0.305 73 T C -1.983 172.367 174.700 -0.584 0.000 1.092 73 T CA -0.514 61.339 62.100 -0.411 0.000 1.008 73 T CB 1.389 70.283 68.868 0.043 0.000 1.102 73 T HN 0.787 nan 8.240 nan 0.000 0.469 74 E N 2.964 123.057 120.200 -0.178 0.000 2.292 74 E HA 0.655 5.005 4.350 0.000 0.000 0.272 74 E C -1.582 175.212 176.600 0.324 0.000 0.881 74 E CA -0.833 55.520 56.400 -0.078 0.000 0.754 74 E CB 1.289 30.949 29.700 -0.066 0.000 1.201 74 E HN 0.568 nan 8.360 nan 0.000 0.425 75 F N -0.173 119.853 119.950 0.127 0.000 2.668 75 F HA 0.617 5.144 4.527 0.000 0.000 0.309 75 F C -1.047 174.825 175.800 0.119 0.000 1.117 75 F CA -0.905 57.213 58.000 0.196 0.000 0.951 75 F CB 1.266 40.345 39.000 0.131 0.000 1.323 75 F HN 0.208 nan 8.300 nan 0.000 0.451 76 T N 0.442 115.204 114.554 0.347 0.000 2.885 76 T HA 0.857 5.207 4.350 0.000 0.000 0.285 76 T C -1.075 173.844 174.700 0.365 0.000 1.019 76 T CA -0.610 61.583 62.100 0.155 0.000 1.010 76 T CB 1.947 70.878 68.868 0.106 0.000 1.022 76 T HN 1.185 nan 8.240 nan 0.000 0.466 77 F N -0.100 119.934 119.950 0.140 0.000 2.668 77 F HA 0.835 5.362 4.527 -0.000 0.000 0.309 77 F C -2.052 173.872 175.800 0.207 0.000 1.117 77 F CA -2.268 55.844 58.000 0.187 0.000 0.951 77 F CB 1.371 40.455 39.000 0.139 0.000 1.323 77 F HN 0.682 nan 8.300 nan 0.000 0.451 78 F N 3.325 123.485 119.950 0.351 0.000 2.520 78 F HA 0.729 5.256 4.527 0.000 0.000 0.322 78 F C -1.593 174.436 175.800 0.382 0.000 1.103 78 F CA -1.108 57.045 58.000 0.254 0.000 0.926 78 F CB 1.764 40.872 39.000 0.181 0.000 1.154 78 F HN 0.569 nan 8.300 nan 0.000 0.453 79 L N 6.465 127.500 121.223 -0.314 0.000 2.272 79 L HA 0.365 4.705 4.340 0.000 0.000 0.284 79 L C -0.259 176.456 176.870 -0.258 0.000 1.045 79 L CA -0.641 54.124 54.840 -0.125 0.000 0.842 79 L CB 0.997 42.984 42.059 -0.121 0.000 1.224 79 L HN 0.564 nan 8.230 nan 0.000 0.430 80 K N 5.326 125.886 120.400 0.266 0.000 2.262 80 K HA 0.439 4.759 4.320 0.000 0.000 0.288 80 K C -0.752 175.965 176.600 0.195 0.000 1.090 80 K CA -0.231 56.319 56.287 0.438 0.000 0.918 80 K CB 0.359 33.231 32.500 0.619 0.000 1.139 80 K HN 0.532 nan 8.250 nan 0.000 0.462 81 I N 3.797 124.433 120.570 0.109 0.000 2.404 81 I HA 0.134 4.304 4.170 0.000 0.000 0.293 81 I C 0.975 177.177 176.117 0.141 0.000 0.992 81 I CA -0.574 60.769 61.300 0.073 0.000 1.149 81 I CB 2.091 40.033 38.000 -0.096 0.000 1.315 81 I HN 0.656 nan 8.210 nan 0.000 0.446 82 T N 0.353 115.011 114.554 0.174 0.000 3.091 82 T HA 0.471 4.821 4.350 0.000 0.000 0.277 82 T C 0.274 175.004 174.700 0.050 0.000 0.996 82 T CA -0.257 61.938 62.100 0.158 0.000 0.897 82 T CB 0.352 69.347 68.868 0.212 0.000 1.109 82 T HN 0.750 nan 8.240 nan 0.000 0.534 83 G N 1.360 110.089 108.800 -0.117 0.000 2.721 83 G HA2 0.442 4.403 3.960 0.000 0.000 0.296 83 G HA3 0.442 4.403 3.960 0.000 0.000 0.296 83 G C -0.163 174.480 174.900 -0.429 0.000 1.383 83 G CA -0.373 44.234 45.100 -0.822 0.000 0.788 83 G HN 0.116 nan 8.290 nan 0.000 0.500 84 N N -1.008 117.352 118.700 -0.566 0.000 2.280 84 N HA 0.161 4.902 4.740 0.000 0.000 0.192 84 N C 0.886 176.470 175.510 0.124 0.000 1.109 84 N CA 0.599 53.574 53.050 -0.124 0.000 0.855 84 N CB 0.852 39.230 38.487 -0.181 0.000 0.974 84 N HN 0.688 nan 8.380 nan 0.000 0.482 85 G N 1.731 110.655 108.800 0.207 0.000 5.001 85 G HA2 0.288 4.248 3.960 0.000 0.000 0.304 85 G HA3 0.288 4.248 3.960 0.000 0.000 0.304 85 G C -2.823 172.439 174.900 0.604 0.000 1.400 85 G CA -0.999 44.458 45.100 0.596 0.000 1.029 85 G HN 0.145 nan 8.290 nan 0.000 0.584 86 P HA 0.429 nan 4.420 nan 0.000 0.268 86 P C -0.298 177.109 177.300 0.179 0.000 1.204 86 P CA 0.181 63.399 63.100 0.196 0.000 0.768 86 P CB 1.979 33.653 31.700 -0.044 0.000 0.842 87 A N 2.693 125.514 122.820 0.002 0.000 2.604 87 A HA 0.427 4.747 4.320 0.000 0.000 0.295 87 A C -0.307 177.166 177.584 -0.184 0.000 1.067 87 A CA -0.480 51.494 52.037 -0.105 0.000 0.683 87 A CB 0.812 19.545 19.000 -0.445 0.000 1.281 87 A HN 0.380 nan 8.150 nan 0.000 0.407 88 D N -0.184 120.118 120.400 -0.164 0.000 2.417 88 D HA 0.438 5.078 4.640 0.000 0.000 0.207 88 D C 0.956 177.266 176.300 0.016 0.000 1.075 88 D CA 1.629 55.579 54.000 -0.084 0.000 0.851 88 D CB 0.815 41.535 40.800 -0.133 0.000 0.976 88 D HN 1.333 nan 8.370 nan 0.000 0.505 89 G N 0.129 108.926 108.800 -0.005 0.000 2.265 89 G HA2 0.115 4.075 3.960 0.000 0.000 0.246 89 G HA3 0.115 4.075 3.960 0.000 0.000 0.246 89 G C -1.484 173.412 174.900 -0.008 0.000 1.299 89 G CA -0.451 44.678 45.100 0.048 0.000 1.117 89 G HN 0.356 nan 8.290 nan 0.000 0.485 90 L N -3.266 117.973 121.223 0.027 0.000 2.654 90 L HA 1.049 5.389 4.340 0.000 0.000 0.257 90 L C -0.330 176.619 176.870 0.133 0.000 1.093 90 L CA -0.592 54.232 54.840 -0.025 0.000 0.903 90 L CB 1.462 43.394 42.059 -0.211 0.000 1.520 90 L HN 2.539 nan 8.230 nan 0.000 0.402 91 A N 0.305 123.196 122.820 0.118 0.000 2.599 91 A HA 0.713 5.033 4.320 0.000 0.000 0.294 91 A C -2.036 175.703 177.584 0.258 0.000 1.055 91 A CA -0.362 51.831 52.037 0.259 0.000 0.683 91 A CB 1.376 20.467 19.000 0.151 0.000 1.278 91 A HN 0.830 nan 8.150 nan 0.000 0.412 92 F N 2.037 122.122 119.950 0.225 0.000 2.450 92 F HA 0.854 5.381 4.527 -0.000 0.000 0.332 92 F C -0.694 175.249 175.800 0.238 0.000 1.093 92 F CA -1.194 56.877 58.000 0.118 0.000 1.003 92 F CB 1.076 40.230 39.000 0.257 0.000 1.151 92 F HN 0.753 nan 8.300 nan 0.000 0.474 93 F N 3.780 123.208 119.950 -0.870 0.000 2.711 93 F HA 0.818 5.345 4.527 -0.000 0.000 0.313 93 F C -2.530 172.843 175.800 -0.712 0.000 1.141 93 F CA -1.528 56.100 58.000 -0.620 0.000 0.941 93 F CB 1.189 39.978 39.000 -0.351 0.000 1.349 93 F HN 0.298 nan 8.300 nan 0.000 0.464 94 L N 2.103 123.171 121.223 -0.258 0.000 2.408 94 L HA 0.966 5.306 4.340 0.000 0.000 0.268 94 L C -0.418 176.460 176.870 0.012 0.000 0.986 94 L CA -0.537 54.145 54.840 -0.264 0.000 0.820 94 L CB 1.707 43.644 42.059 -0.202 0.000 1.303 94 L HN 1.147 nan 8.230 nan 0.000 0.411 95 A N 2.865 125.688 122.820 0.006 0.000 2.599 95 A HA 0.925 5.245 4.320 0.000 0.000 0.290 95 A C -2.998 174.590 177.584 0.006 0.000 1.101 95 A CA -1.524 50.545 52.037 0.052 0.000 0.674 95 A CB 1.331 20.407 19.000 0.127 0.000 1.277 95 A HN 0.410 nan 8.150 nan 0.000 0.419 96 P HA 0.145 nan 4.420 nan 0.000 0.266 96 P C -1.964 175.322 177.300 -0.024 0.000 1.193 96 P CA -0.459 62.634 63.100 -0.012 0.000 0.770 96 P CB 0.203 31.898 31.700 -0.009 0.000 0.836 97 P HA -0.178 nan 4.420 nan 0.000 0.218 97 P C 0.288 177.562 177.300 -0.043 0.000 1.146 97 P CA 1.586 64.656 63.100 -0.050 0.000 0.813 97 P CB -0.007 31.660 31.700 -0.055 0.000 0.778 98 D N -1.992 118.387 120.400 -0.035 0.000 2.340 98 D HA 0.050 4.690 4.640 0.000 0.000 0.217 98 D C 0.360 176.641 176.300 -0.032 0.000 1.081 98 D CA 0.294 54.273 54.000 -0.034 0.000 0.842 98 D CB -0.250 40.531 40.800 -0.032 0.000 0.934 98 D HN 0.038 nan 8.370 nan 0.000 0.511 99 S N 0.765 116.449 115.700 -0.027 0.000 2.533 99 S HA 0.081 4.551 4.470 0.000 0.000 0.282 99 S C -0.166 174.411 174.600 -0.038 0.000 1.304 99 S CA -0.237 57.941 58.200 -0.036 0.000 1.063 99 S CB 0.904 64.088 63.200 -0.026 0.000 0.881 99 S HN -0.024 nan 8.310 nan 0.000 0.493 100 D N 2.073 122.436 120.400 -0.062 0.000 2.414 100 D HA 0.295 4.935 4.640 0.000 0.000 0.241 100 D C -0.447 175.793 176.300 -0.099 0.000 1.008 100 D CA -0.623 53.340 54.000 -0.061 0.000 1.001 100 D CB 1.823 42.593 40.800 -0.050 0.000 1.277 100 D HN 0.409 nan 8.370 nan 0.000 0.538 101 V N 2.243 122.104 119.914 -0.088 0.000 2.694 101 V HA 0.056 4.176 4.120 0.000 0.000 0.306 101 V C 0.381 176.410 176.094 -0.109 0.000 1.054 101 V CA 0.573 62.804 62.300 -0.115 0.000 1.161 101 V CB 0.311 32.089 31.823 -0.074 0.000 0.916 101 V HN 0.435 nan 8.190 nan 0.000 0.490 102 K N 3.816 124.137 120.400 -0.133 0.000 2.220 102 K HA 0.414 4.734 4.320 0.000 0.000 0.265 102 K C -0.454 176.128 176.600 -0.030 0.000 0.988 102 K CA -0.599 55.629 56.287 -0.097 0.000 1.369 102 K CB -0.015 32.403 32.500 -0.136 0.000 2.234 102 K HN 0.730 nan 8.250 nan 0.000 0.900 103 D N 0.317 120.723 120.400 0.011 0.000 2.341 103 D HA 0.309 4.949 4.640 0.000 0.000 0.245 103 D C 0.035 176.472 176.300 0.228 0.000 1.106 103 D CA 0.056 54.130 54.000 0.124 0.000 0.905 103 D CB 0.917 41.789 40.800 0.121 0.000 1.202 103 D HN 0.490 nan 8.370 nan 0.000 0.426 104 A N 1.461 124.434 122.820 0.256 0.000 2.599 104 A HA 0.744 5.064 4.320 0.000 0.000 0.257 104 A C 1.224 178.952 177.584 0.239 0.000 1.641 104 A CA 0.199 52.363 52.037 0.211 0.000 0.842 104 A CB -0.701 18.429 19.000 0.217 0.000 1.599 104 A HN 0.809 nan 8.150 nan 0.000 0.585 105 G N -0.602 108.199 108.800 0.002 0.000 2.566 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 105 G C 0.734 175.530 174.900 -0.174 0.000 1.225 105 G CA 0.871 45.834 45.100 -0.228 0.000 0.966 105 G HN 1.458 nan 8.290 nan 0.000 0.560 106 E N 0.396 120.449 120.200 -0.244 0.000 2.401 106 E HA -0.133 4.217 4.350 0.000 0.000 0.199 106 E C 1.856 178.341 176.600 -0.191 0.000 1.023 106 E CA 2.015 58.303 56.400 -0.186 0.000 0.859 106 E CB -0.280 29.353 29.700 -0.111 0.000 0.780 106 E HN 0.796 nan 8.360 nan 0.000 0.523 107 Y N 0.779 121.174 120.300 0.159 0.000 2.529 107 Y HA 0.235 4.785 4.550 -0.000 0.000 0.290 107 Y C 1.224 177.194 175.900 0.117 0.000 1.177 107 Y CA -0.044 58.151 58.100 0.158 0.000 1.305 107 Y CB -0.084 38.469 38.460 0.155 0.000 1.047 107 Y HN -0.145 nan 8.280 nan 0.000 0.522 108 L N -0.019 121.278 121.223 0.123 0.000 4.137 108 L HA -0.362 3.978 4.340 0.000 0.000 0.421 108 L C 1.466 178.311 176.870 -0.041 0.000 1.162 108 L CA 0.814 55.673 54.840 0.033 0.000 0.978 108 L CB -2.029 40.057 42.059 0.046 0.000 1.957 108 L HN 0.583 nan 8.230 nan 0.000 0.978 109 G N -1.093 107.704 108.800 -0.005 0.000 2.166 109 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 109 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 109 G C 0.667 175.413 174.900 -0.257 0.000 0.986 109 G CA 0.619 45.659 45.100 -0.099 0.000 0.683 109 G HN 0.452 nan 8.290 nan 0.000 0.527 110 L N -2.228 118.832 121.223 -0.272 0.000 2.470 110 L HA 0.472 4.812 4.340 0.000 0.000 0.219 110 L C 0.864 177.248 176.870 -0.810 0.000 1.071 110 L CA 0.326 54.771 54.840 -0.658 0.000 0.850 110 L CB 0.090 41.675 42.059 -0.790 0.000 1.040 110 L HN 0.174 nan 8.230 nan 0.000 0.475 111 F N -1.488 118.395 119.950 -0.112 0.000 2.640 111 F HA 0.413 4.940 4.527 0.000 0.000 0.324 111 F C 0.071 175.712 175.800 -0.265 0.000 1.077 111 F CA -1.150 56.754 58.000 -0.160 0.000 0.965 111 F CB 0.775 39.691 39.000 -0.141 0.000 1.351 111 F HN -0.252 nan 8.300 nan 0.000 0.487 112 N N 0.578 119.212 118.700 -0.110 0.000 2.489 112 N HA 0.281 5.021 4.740 0.000 0.000 0.284 112 N C 0.585 175.760 175.510 -0.558 0.000 1.158 112 N CA -0.464 52.423 53.050 -0.270 0.000 0.965 112 N CB 1.561 39.956 38.487 -0.152 0.000 1.195 112 N HN 0.556 nan 8.380 nan 0.000 0.506 113 K N 0.202 120.227 120.400 -0.625 0.000 2.032 113 K HA -0.147 4.173 4.320 0.000 0.000 0.209 113 K C 1.744 178.180 176.600 -0.272 0.000 1.048 113 K CA 1.778 57.697 56.287 -0.613 0.000 0.927 113 K CB -0.137 32.251 32.500 -0.186 0.000 0.712 113 K HN 0.586 nan 8.250 nan 0.000 0.441 114 S N 0.147 115.743 115.700 -0.174 0.000 2.447 114 S HA -0.089 4.381 4.470 0.000 0.000 0.233 114 S C 1.741 176.289 174.600 -0.087 0.000 1.006 114 S CA 1.344 59.487 58.200 -0.095 0.000 0.957 114 S CB -0.314 62.844 63.200 -0.069 0.000 0.773 114 S HN 0.430 nan 8.310 nan 0.000 0.507 115 T N -3.293 111.193 114.554 -0.113 0.000 3.111 115 T HA 0.642 4.992 4.350 0.000 0.000 0.284 115 T C 1.518 176.159 174.700 -0.098 0.000 0.983 115 T CA 0.213 62.267 62.100 -0.077 0.000 0.900 115 T CB 0.183 69.028 68.868 -0.039 0.000 1.132 115 T HN 0.352 nan 8.240 nan 0.000 0.531 116 A N 2.477 125.190 122.820 -0.179 0.000 2.032 116 A HA -0.039 4.282 4.320 0.000 0.000 0.221 116 A C 2.290 179.618 177.584 -0.427 0.000 1.165 116 A CA 1.948 53.796 52.037 -0.315 0.000 0.645 116 A CB -1.158 17.675 19.000 -0.279 0.000 0.807 116 A HN 0.743 nan 8.150 nan 0.000 0.453 117 T N -3.119 111.290 114.554 -0.242 0.000 3.223 117 T HA 0.384 4.734 4.350 0.000 0.000 0.259 117 T C 0.134 174.758 174.700 -0.126 0.000 1.015 117 T CA -0.258 61.717 62.100 -0.209 0.000 0.908 117 T CB -0.050 68.748 68.868 -0.116 0.000 1.054 117 T HN 0.437 nan 8.240 nan 0.000 0.567 118 Q N 1.309 121.046 119.800 -0.106 0.000 2.558 118 Q HA 0.286 4.626 4.340 0.000 0.000 0.252 118 Q C -2.255 173.731 176.000 -0.024 0.000 1.015 118 Q CA -2.266 53.507 55.803 -0.051 0.000 0.720 118 Q CB 2.230 30.949 28.738 -0.032 0.000 1.215 118 Q HN 0.129 nan 8.270 nan 0.000 0.500 119 P HA -0.265 nan 4.420 nan 0.000 0.216 119 P C 1.279 178.598 177.300 0.031 0.000 1.153 119 P CA 1.600 64.709 63.100 0.014 0.000 0.858 119 P CB 0.221 31.925 31.700 0.006 0.000 0.789 120 S N -1.182 114.529 115.700 0.018 0.000 2.507 120 S HA -0.077 4.393 4.470 0.000 0.000 0.235 120 S C 1.449 176.063 174.600 0.023 0.000 0.988 120 S CA 0.953 59.166 58.200 0.021 0.000 0.944 120 S CB -0.791 62.417 63.200 0.013 0.000 0.762 120 S HN 0.220 nan 8.310 nan 0.000 0.526 121 K N 0.819 121.232 120.400 0.023 0.000 2.373 121 K HA 0.303 4.623 4.320 0.000 0.000 0.202 121 K C -0.348 176.273 176.600 0.036 0.000 1.025 121 K CA -0.179 56.120 56.287 0.020 0.000 1.115 121 K CB 0.257 32.761 32.500 0.007 0.000 0.858 121 K HN 0.320 nan 8.250 nan 0.000 0.525 122 N N 0.962 119.698 118.700 0.060 0.000 2.312 122 N HA 0.231 4.971 4.740 0.000 0.000 0.296 122 N C -0.941 174.604 175.510 0.057 0.000 1.193 122 N CA -0.503 52.594 53.050 0.078 0.000 0.773 122 N CB 1.820 40.428 38.487 0.202 0.000 1.435 122 N HN -0.067 nan 8.380 nan 0.000 0.484 123 Q N 1.048 120.860 119.800 0.020 0.000 3.300 123 Q HA 0.433 4.773 4.340 0.000 0.000 0.271 123 Q C -1.582 174.411 176.000 -0.012 0.000 0.926 123 Q CA -0.282 55.534 55.803 0.022 0.000 0.788 123 Q CB 1.608 30.358 28.738 0.021 0.000 1.385 123 Q HN 0.294 nan 8.270 nan 0.000 0.424 124 V N 0.632 120.545 119.914 -0.002 0.000 2.882 124 V HA 0.488 4.608 4.120 0.000 0.000 0.295 124 V C -1.722 174.393 176.094 0.036 0.000 1.273 124 V CA -0.548 61.728 62.300 -0.040 0.000 0.949 124 V CB 2.286 33.944 31.823 -0.276 0.000 1.071 124 V HN 0.202 nan 8.190 nan 0.000 0.432 125 V N 5.891 125.838 119.914 0.056 0.000 2.495 125 V HA 1.030 5.150 4.120 0.000 0.000 0.298 125 V C 0.299 176.455 176.094 0.104 0.000 1.031 125 V CA 0.357 62.711 62.300 0.090 0.000 0.871 125 V CB 1.361 33.232 31.823 0.081 0.000 0.988 125 V HN 1.437 nan 8.190 nan 0.000 0.432 126 A N 3.871 126.774 122.820 0.139 0.000 2.610 126 A HA 0.875 5.195 4.320 0.000 0.000 0.291 126 A C -1.579 176.111 177.584 0.176 0.000 1.086 126 A CA -0.547 51.591 52.037 0.169 0.000 0.677 126 A CB 2.026 21.111 19.000 0.141 0.000 1.278 126 A HN 0.590 nan 8.150 nan 0.000 0.414 127 V N 1.985 122.034 119.914 0.225 0.000 2.384 127 V HA 0.474 4.594 4.120 0.000 0.000 0.287 127 V C -0.109 175.954 176.094 -0.051 0.000 1.020 127 V CA -0.260 62.088 62.300 0.080 0.000 0.850 127 V CB 1.198 33.115 31.823 0.158 0.000 0.987 127 V HN 1.001 nan 8.190 nan 0.000 0.436 128 E N 4.176 124.244 120.200 -0.220 0.000 2.212 128 E HA 0.675 5.025 4.350 0.000 0.000 0.270 128 E C -1.600 174.633 176.600 -0.611 0.000 0.956 128 E CA -0.746 55.526 56.400 -0.213 0.000 0.825 128 E CB 1.885 31.569 29.700 -0.027 0.000 1.167 128 E HN 0.408 nan 8.360 nan 0.000 0.400 129 F N 1.356 121.245 119.950 -0.102 0.000 2.564 129 F HA 0.219 4.746 4.527 0.000 0.000 0.368 129 F C -0.362 175.476 175.800 0.063 0.000 1.127 129 F CA -0.954 56.919 58.000 -0.211 0.000 1.170 129 F CB 1.184 39.952 39.000 -0.387 0.000 1.397 129 F HN 0.433 nan 8.300 nan 0.000 0.493 130 D N 1.829 122.253 120.400 0.041 0.000 2.339 130 D HA 0.069 4.709 4.640 0.000 0.000 0.241 130 D C 1.122 177.485 176.300 0.106 0.000 1.183 130 D CA 0.204 54.181 54.000 -0.039 0.000 0.859 130 D CB 1.367 41.872 40.800 -0.493 0.000 1.067 130 D HN 0.546 nan 8.370 nan 0.000 0.484 131 T N 1.120 115.780 114.554 0.177 0.000 3.163 131 T HA 0.091 4.441 4.350 0.000 0.000 0.252 131 T C 0.299 175.119 174.700 0.200 0.000 1.056 131 T CA -0.629 61.536 62.100 0.108 0.000 0.947 131 T CB -0.042 68.828 68.868 0.004 0.000 1.016 131 T HN 0.372 nan 8.240 nan 0.000 0.554 132 W N 1.779 123.075 121.300 -0.006 0.000 3.132 132 W HA 0.384 5.044 4.660 0.000 0.000 0.337 132 W C -1.726 174.805 176.519 0.021 0.000 1.082 132 W CA -0.669 56.678 57.345 0.003 0.000 1.242 132 W CB 1.873 31.314 29.460 -0.031 0.000 1.354 132 W HN -0.130 nan 8.180 nan 0.000 0.461 133 T N 5.410 119.773 114.554 -0.318 0.000 2.779 133 T HA 0.119 4.469 4.350 0.000 0.000 0.296 133 T C -0.082 174.478 174.700 -0.234 0.000 0.938 133 T CA 0.395 62.376 62.100 -0.198 0.000 1.119 133 T CB 0.295 69.007 68.868 -0.260 0.000 0.891 133 T HN 0.259 nan 8.240 nan 0.000 0.526 134 N N 4.379 122.994 118.700 -0.143 0.000 2.430 134 N HA 0.316 5.056 4.740 0.000 0.000 0.292 134 N C -1.576 173.693 175.510 -0.403 0.000 1.051 134 N CA -1.711 51.200 53.050 -0.233 0.000 0.917 134 N CB 1.604 39.805 38.487 -0.476 0.000 1.164 134 N HN 0.320 nan 8.380 nan 0.000 0.484 135 P HA 0.078 nan 4.420 nan 0.000 0.252 135 P C -0.237 176.940 177.300 -0.205 0.000 1.218 135 P CA 0.548 63.527 63.100 -0.201 0.000 0.807 135 P CB 0.455 32.100 31.700 -0.092 0.000 1.072 136 N N 1.139 119.683 118.700 -0.260 0.000 2.149 136 N HA -0.091 4.649 4.740 0.000 0.000 0.188 136 N C 0.605 176.110 175.510 -0.009 0.000 1.019 136 N CA 1.249 54.242 53.050 -0.095 0.000 0.857 136 N CB -0.709 37.794 38.487 0.026 0.000 0.997 136 N HN 0.352 nan 8.380 nan 0.000 0.426 137 F N -2.565 117.394 119.950 0.015 0.000 2.643 137 F HA 0.650 5.177 4.527 -0.000 0.000 0.314 137 F C -2.915 172.871 175.800 -0.024 0.000 1.096 137 F CA -3.300 54.699 58.000 -0.003 0.000 0.953 137 F CB 0.380 39.378 39.000 -0.002 0.000 1.345 137 F HN -0.277 nan 8.300 nan 0.000 0.468 138 P HA 0.226 nan 4.420 nan 0.000 0.271 138 P C -1.295 176.067 177.300 0.103 0.000 1.226 138 P CA 0.319 63.462 63.100 0.072 0.000 0.765 138 P CB 1.078 32.809 31.700 0.051 0.000 0.835 139 E N 2.616 122.783 120.200 -0.056 0.000 2.392 139 E HA 0.446 4.796 4.350 0.000 0.000 0.281 139 E C -3.161 173.248 176.600 -0.318 0.000 1.088 139 E CA -2.137 54.181 56.400 -0.137 0.000 0.850 139 E CB -0.028 29.683 29.700 0.019 0.000 1.267 139 E HN 0.054 nan 8.360 nan 0.000 0.438 140 P HA -0.049 nan 4.420 nan 0.000 0.264 140 P C 0.407 177.324 177.300 -0.639 0.000 1.173 140 P CA 0.344 62.963 63.100 -0.802 0.000 0.761 140 P CB 0.523 31.471 31.700 -1.253 0.000 0.794 141 S N 0.878 116.231 115.700 -0.578 0.000 2.650 141 S HA 0.050 4.520 4.470 0.000 0.000 0.219 141 S C 0.196 174.692 174.600 -0.175 0.000 0.960 141 S CA -0.058 57.969 58.200 -0.288 0.000 0.925 141 S CB -0.991 62.126 63.200 -0.137 0.000 0.775 141 S HN 0.474 nan 8.310 nan 0.000 0.525 142 Y N -0.677 119.634 120.300 0.019 0.000 2.576 142 Y HA 0.772 5.322 4.550 0.000 0.000 0.346 142 Y C -0.119 175.908 175.900 0.213 0.000 1.018 142 Y CA -2.168 55.971 58.100 0.067 0.000 1.050 142 Y CB 0.504 39.006 38.460 0.070 0.000 1.280 142 Y HN -0.264 nan 8.280 nan 0.000 0.474 143 R N 2.585 123.310 120.500 0.375 0.000 2.758 143 R HA 0.120 4.460 4.340 0.000 0.000 0.263 143 R C -0.154 176.503 176.300 0.594 0.000 1.010 143 R CA 0.458 56.760 56.100 0.337 0.000 1.114 143 R CB -0.754 29.636 30.300 0.149 0.000 0.985 143 R HN 1.128 nan 8.270 nan 0.000 0.439 144 H N -1.183 118.158 119.070 0.451 0.000 2.967 144 H HA 0.461 5.017 4.556 0.000 0.000 0.318 144 H C -0.952 174.500 175.328 0.207 0.000 1.375 144 H CA -0.867 55.414 56.048 0.388 0.000 1.132 144 H CB 0.987 30.906 29.762 0.261 0.000 1.848 144 H HN 0.401 nan 8.280 nan 0.000 0.524 145 I N 0.521 121.146 120.570 0.091 0.000 2.493 145 I HA 0.630 4.800 4.170 0.000 0.000 0.298 145 I C 0.319 176.403 176.117 -0.055 0.000 0.998 145 I CA -0.469 60.679 61.300 -0.254 0.000 1.137 145 I CB 2.091 39.851 38.000 -0.401 0.000 1.310 145 I HN 0.832 nan 8.210 nan 0.000 0.445 146 G N 5.481 114.190 108.800 -0.152 0.000 2.692 146 G HA2 0.677 4.637 3.960 0.000 0.000 0.291 146 G HA3 0.677 4.637 3.960 0.000 0.000 0.291 146 G C -1.432 173.433 174.900 -0.058 0.000 1.423 146 G CA -0.520 44.565 45.100 -0.024 0.000 0.843 146 G HN 0.424 nan 8.290 nan 0.000 0.486 147 I N 1.693 122.248 120.570 -0.024 0.000 2.330 147 I HA 0.260 4.430 4.170 0.000 0.000 0.289 147 I C -0.912 175.206 176.117 0.001 0.000 1.001 147 I CA -0.904 60.398 61.300 0.003 0.000 1.193 147 I CB 1.610 39.614 38.000 0.007 0.000 1.345 147 I HN 0.182 nan 8.210 nan 0.000 0.461 148 N N 6.026 124.760 118.700 0.057 0.000 2.408 148 N HA 0.394 5.134 4.740 0.000 0.000 0.280 148 N C -0.788 174.790 175.510 0.115 0.000 1.002 148 N CA -0.399 52.700 53.050 0.082 0.000 0.907 148 N CB 2.399 40.983 38.487 0.161 0.000 1.161 148 N HN 0.173 nan 8.380 nan 0.000 0.488 149 V N 3.209 123.173 119.914 0.083 0.000 2.284 149 V HA 0.288 4.408 4.120 0.000 0.000 0.274 149 V C 0.264 176.425 176.094 0.111 0.000 1.023 149 V CA -0.789 61.569 62.300 0.096 0.000 0.808 149 V CB 0.126 31.991 31.823 0.070 0.000 1.035 149 V HN 0.698 nan 8.190 nan 0.000 0.445 150 N N 1.750 120.567 118.700 0.195 0.000 2.708 150 N HA -0.185 4.555 4.740 0.000 0.000 0.251 150 N C 0.055 175.688 175.510 0.204 0.000 1.123 150 N CA 1.590 54.792 53.050 0.254 0.000 0.739 150 N CB -0.510 38.054 38.487 0.130 0.000 1.113 150 N HN 0.793 nan 8.380 nan 0.000 0.561 151 S N -0.891 114.826 115.700 0.028 0.000 2.547 151 S HA 0.490 4.960 4.470 0.000 0.000 0.270 151 S C 0.377 174.466 174.600 -0.851 0.000 1.150 151 S CA -0.705 57.182 58.200 -0.521 0.000 0.850 151 S CB 1.210 64.249 63.200 -0.267 0.000 1.118 151 S HN 0.035 nan 8.310 nan 0.000 0.461 152 I N 3.811 123.648 120.570 -1.223 0.000 3.291 152 I HA 0.303 4.473 4.170 0.000 0.000 0.279 152 I C -0.065 175.722 176.117 -0.550 0.000 1.294 152 I CA 0.843 61.608 61.300 -0.890 0.000 1.428 152 I CB 0.106 37.521 38.000 -0.975 0.000 1.070 152 I HN 0.445 nan 8.210 nan 0.000 0.478 153 V N 1.844 121.499 119.914 -0.432 0.000 2.348 153 V HA 0.260 4.380 4.120 0.000 0.000 0.270 153 V C 0.612 176.643 176.094 -0.105 0.000 1.037 153 V CA -0.548 61.644 62.300 -0.180 0.000 0.872 153 V CB 0.472 32.220 31.823 -0.124 0.000 1.002 153 V HN 0.199 nan 8.190 nan 0.000 0.464 154 S N 3.451 119.127 115.700 -0.039 0.000 2.560 154 S HA 0.066 4.536 4.470 0.000 0.000 0.284 154 S C 1.352 175.905 174.600 -0.077 0.000 1.327 154 S CA -0.231 57.946 58.200 -0.038 0.000 1.055 154 S CB 1.453 64.656 63.200 0.006 0.000 0.868 154 S HN 0.801 nan 8.310 nan 0.000 0.506 155 V N -0.152 119.685 119.914 -0.128 0.000 2.871 155 V HA 0.467 4.587 4.120 0.000 0.000 0.256 155 V C 0.613 176.551 176.094 -0.261 0.000 1.082 155 V CA 0.927 63.110 62.300 -0.195 0.000 1.105 155 V CB -1.228 30.425 31.823 -0.283 0.000 0.713 155 V HN 0.876 nan 8.190 nan 0.000 0.473 156 A N 0.135 122.818 122.820 -0.229 0.000 2.574 156 A HA 0.790 5.110 4.320 0.000 0.000 0.297 156 A C -0.266 177.297 177.584 -0.034 0.000 1.062 156 A CA 0.208 52.169 52.037 -0.127 0.000 0.686 156 A CB 1.573 20.476 19.000 -0.162 0.000 1.285 156 A HN 0.750 nan 8.150 nan 0.000 0.403 157 T N -0.690 113.880 114.554 0.026 0.000 2.841 157 T HA 0.859 5.209 4.350 0.000 0.000 0.296 157 T C -1.276 173.507 174.700 0.138 0.000 1.166 157 T CA -0.902 61.245 62.100 0.078 0.000 1.007 157 T CB 1.971 70.862 68.868 0.038 0.000 1.253 157 T HN 0.532 nan 8.240 nan 0.000 0.511 158 K N 0.894 121.412 120.400 0.197 0.000 2.501 158 K HA 0.425 4.746 4.320 0.000 0.000 0.252 158 K C -0.603 176.206 176.600 0.349 0.000 0.934 158 K CA -0.734 55.697 56.287 0.240 0.000 0.797 158 K CB 2.856 35.481 32.500 0.209 0.000 1.270 158 K HN 0.826 nan 8.250 nan 0.000 0.431 159 R N 1.591 122.301 120.500 0.349 0.000 2.570 159 R HA 0.038 4.378 4.340 0.000 0.000 0.277 159 R C -0.764 175.789 176.300 0.422 0.000 1.039 159 R CA 0.031 56.328 56.100 0.329 0.000 1.065 159 R CB 0.430 30.628 30.300 -0.171 0.000 0.964 159 R HN 0.462 nan 8.270 nan 0.000 0.428 160 W N 6.272 127.677 121.300 0.174 0.000 2.338 160 W HA 0.248 4.908 4.660 -0.000 0.000 0.315 160 W C -0.937 175.638 176.519 0.093 0.000 1.005 160 W CA -1.188 56.142 57.345 -0.025 0.000 1.380 160 W CB 0.731 30.155 29.460 -0.060 0.000 1.235 160 W HN 0.581 nan 8.180 nan 0.000 0.409 161 E N 3.180 123.611 120.200 0.385 0.000 2.452 161 E HA -0.090 4.260 4.350 0.000 0.000 0.261 161 E C 0.830 177.411 176.600 -0.032 0.000 0.987 161 E CA 0.618 57.118 56.400 0.167 0.000 0.926 161 E CB 0.787 30.610 29.700 0.205 0.000 0.934 161 E HN 0.416 nan 8.360 nan 0.000 0.452 162 D N 1.147 121.542 120.400 -0.008 0.000 2.178 162 D HA -0.154 4.486 4.640 0.000 0.000 0.201 162 D C 1.743 178.081 176.300 0.063 0.000 0.980 162 D CA 1.526 55.556 54.000 0.050 0.000 0.842 162 D CB -0.175 40.661 40.800 0.060 0.000 0.948 162 D HN 0.465 nan 8.370 nan 0.000 0.472 163 S N 0.238 115.931 115.700 -0.011 0.000 2.400 163 S HA -0.172 4.298 4.470 0.000 0.000 0.232 163 S C 1.470 176.019 174.600 -0.084 0.000 1.025 163 S CA 1.116 59.299 58.200 -0.028 0.000 0.993 163 S CB -0.071 63.110 63.200 -0.033 0.000 0.808 163 S HN 0.059 nan 8.310 nan 0.000 0.478 164 D N 1.293 121.578 120.400 -0.191 0.000 2.216 164 D HA 0.227 4.867 4.640 0.000 0.000 0.208 164 D C 1.971 178.023 176.300 -0.414 0.000 0.960 164 D CA 0.679 54.383 54.000 -0.495 0.000 0.861 164 D CB -0.244 40.117 40.800 -0.732 0.000 0.985 164 D HN 0.426 nan 8.370 nan 0.000 0.493 165 I N 0.105 120.412 120.570 -0.439 0.000 2.179 165 I HA -0.240 3.930 4.170 0.000 0.000 0.242 165 I C 1.344 177.193 176.117 -0.446 0.000 1.088 165 I CA 1.048 61.991 61.300 -0.595 0.000 1.357 165 I CB -0.133 37.316 38.000 -0.917 0.000 1.051 165 I HN -0.116 nan 8.210 nan 0.000 0.409 166 F N 0.580 120.392 119.950 -0.230 0.000 2.692 166 F HA 0.034 4.562 4.527 0.000 0.000 0.303 166 F C 2.443 178.178 175.800 -0.108 0.000 1.114 166 F CA 0.201 58.112 58.000 -0.149 0.000 1.361 166 F CB -0.579 38.346 39.000 -0.125 0.000 1.063 166 F HN 0.045 nan 8.300 nan 0.000 0.550 167 S N -0.215 115.493 115.700 0.014 0.000 2.442 167 S HA -0.012 4.458 4.470 0.000 0.000 0.236 167 S C 2.012 176.645 174.600 0.055 0.000 1.007 167 S CA 0.787 59.003 58.200 0.027 0.000 0.965 167 S CB -0.779 62.421 63.200 0.001 0.000 0.773 167 S HN 0.581 nan 8.310 nan 0.000 0.504 168 G N 0.844 109.632 108.800 -0.021 0.000 2.198 168 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 168 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 168 G C -0.155 174.874 174.900 0.215 0.000 1.025 168 G CA 0.578 45.697 45.100 0.031 0.000 0.769 168 G HN 0.682 nan 8.290 nan 0.000 0.507 169 K N -0.952 119.518 120.400 0.116 0.000 2.350 169 K HA 0.712 5.033 4.320 0.000 0.000 0.241 169 K C 0.412 177.123 176.600 0.185 0.000 0.994 169 K CA -1.185 55.248 56.287 0.243 0.000 0.839 169 K CB 1.783 34.421 32.500 0.229 0.000 1.244 169 K HN 0.125 nan 8.250 nan 0.000 0.443 170 I N 2.205 122.898 120.570 0.204 0.000 2.471 170 I HA 0.129 4.299 4.170 0.000 0.000 0.286 170 I C 0.136 176.111 176.117 -0.237 0.000 1.079 170 I CA -0.132 61.207 61.300 0.066 0.000 1.398 170 I CB 0.999 39.056 38.000 0.096 0.000 1.403 170 I HN 0.606 nan 8.210 nan 0.000 0.530 171 A N 5.030 127.481 122.820 -0.616 0.000 2.295 171 A HA 0.723 5.043 4.320 0.000 0.000 0.318 171 A C -0.138 176.976 177.584 -0.783 0.000 1.134 171 A CA -0.358 51.053 52.037 -1.042 0.000 0.827 171 A CB 0.814 18.821 19.000 -1.655 0.000 1.136 171 A HN 0.644 nan 8.150 nan 0.000 0.493 172 T N 1.551 115.751 114.554 -0.590 0.000 2.809 172 T HA 0.607 4.957 4.350 0.000 0.000 0.284 172 T C -0.180 174.289 174.700 -0.385 0.000 0.992 172 T CA 0.062 61.935 62.100 -0.378 0.000 0.957 172 T CB 1.254 70.001 68.868 -0.202 0.000 0.942 172 T HN 1.054 nan 8.240 nan 0.000 0.439 173 A N 4.184 126.676 122.820 -0.546 0.000 2.317 173 A HA 0.810 5.130 4.320 0.000 0.000 0.327 173 A C -0.106 177.193 177.584 -0.476 0.000 1.178 173 A CA -0.858 50.834 52.037 -0.574 0.000 0.817 173 A CB 0.755 19.088 19.000 -1.111 0.000 1.189 173 A HN 0.806 nan 8.150 nan 0.000 0.489 174 R N 1.839 122.216 120.500 -0.205 0.000 2.502 174 R HA 0.606 4.946 4.340 0.000 0.000 0.300 174 R C -1.561 174.710 176.300 -0.047 0.000 0.984 174 R CA -0.303 55.715 56.100 -0.137 0.000 0.882 174 R CB 1.890 32.230 30.300 0.066 0.000 1.180 174 R HN 0.671 nan 8.270 nan 0.000 0.444 175 I N 1.962 122.451 120.570 -0.134 0.000 2.466 175 I HA 0.318 4.488 4.170 0.000 0.000 0.289 175 I C -0.193 175.976 176.117 0.086 0.000 1.026 175 I CA -0.583 60.737 61.300 0.033 0.000 1.078 175 I CB 2.228 40.263 38.000 0.059 0.000 1.249 175 I HN 0.647 nan 8.210 nan 0.000 0.429 176 S N 5.271 121.068 115.700 0.161 0.000 2.570 176 S HA 0.695 5.165 4.470 0.000 0.000 0.286 176 S C -1.348 173.224 174.600 -0.047 0.000 1.099 176 S CA -0.726 57.544 58.200 0.117 0.000 0.913 176 S CB 2.308 65.624 63.200 0.193 0.000 1.085 176 S HN 0.537 nan 8.310 nan 0.000 0.480 177 Y N 1.378 121.376 120.300 -0.504 0.000 2.361 177 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 177 Y C -1.553 174.147 175.900 -0.334 0.000 1.044 177 Y CA -0.846 56.944 58.100 -0.517 0.000 1.085 177 Y CB 1.693 39.541 38.460 -1.020 0.000 1.194 177 Y HN 0.860 nan 8.280 nan 0.000 0.438 178 D N 3.771 123.735 120.400 -0.727 0.000 2.359 178 D HA 0.255 4.895 4.640 0.000 0.000 0.230 178 D C 1.112 176.939 176.300 -0.789 0.000 1.118 178 D CA 0.413 54.084 54.000 -0.548 0.000 0.844 178 D CB 1.564 42.167 40.800 -0.328 0.000 1.059 178 D HN 0.927 nan 8.370 nan 0.000 0.493 179 G N 2.488 111.004 108.800 -0.473 0.000 2.470 179 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 179 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 179 G C 1.374 176.190 174.900 -0.141 0.000 1.121 179 G CA 0.512 45.475 45.100 -0.228 0.000 0.766 179 G HN 0.493 nan 8.290 nan 0.000 0.553 180 S N 0.668 116.279 115.700 -0.148 0.000 2.371 180 S HA 0.180 4.650 4.470 0.000 0.000 0.221 180 S C 2.651 177.186 174.600 -0.107 0.000 1.036 180 S CA 0.782 58.928 58.200 -0.089 0.000 0.965 180 S CB -0.146 63.011 63.200 -0.070 0.000 0.845 180 S HN 0.493 nan 8.310 nan 0.000 0.475 181 A N 0.850 123.577 122.820 -0.156 0.000 2.123 181 A HA 0.101 4.421 4.320 0.000 0.000 0.214 181 A C 0.426 177.925 177.584 -0.141 0.000 1.152 181 A CA 0.369 52.327 52.037 -0.132 0.000 0.728 181 A CB -0.266 18.655 19.000 -0.132 0.000 0.814 181 A HN 0.468 nan 8.150 nan 0.000 0.464 182 E N -1.155 118.903 120.200 -0.237 0.000 2.287 182 E HA -0.189 4.161 4.350 0.000 0.000 0.229 182 E C -0.825 175.745 176.600 -0.049 0.000 1.194 182 E CA 0.842 57.156 56.400 -0.143 0.000 0.704 182 E CB -2.097 27.616 29.700 0.021 0.000 1.216 182 E HN 0.691 nan 8.360 nan 0.000 0.381 183 I N 1.104 121.541 120.570 -0.221 0.000 2.466 183 I HA 0.326 4.496 4.170 0.000 0.000 0.289 183 I C -0.227 175.959 176.117 0.116 0.000 1.026 183 I CA -1.097 60.194 61.300 -0.014 0.000 1.078 183 I CB 1.508 39.471 38.000 -0.063 0.000 1.249 183 I HN 0.026 nan 8.210 nan 0.000 0.429 184 L N 6.269 127.673 121.223 0.303 0.000 2.282 184 L HA 0.613 4.953 4.340 0.000 0.000 0.288 184 L C -0.460 176.531 176.870 0.201 0.000 1.033 184 L CA 0.450 55.493 54.840 0.340 0.000 0.807 184 L CB 1.602 43.866 42.059 0.342 0.000 1.209 184 L HN 0.529 nan 8.230 nan 0.000 0.423 185 T N 4.306 118.956 114.554 0.160 0.000 2.861 185 T HA 0.583 4.933 4.350 0.000 0.000 0.287 185 T C -1.316 173.466 174.700 0.137 0.000 1.003 185 T CA -0.416 61.761 62.100 0.128 0.000 0.977 185 T CB 1.841 70.762 68.868 0.089 0.000 0.996 185 T HN 0.466 nan 8.240 nan 0.000 0.448 186 V N 3.952 123.940 119.914 0.122 0.000 2.588 186 V HA 0.822 4.942 4.120 0.000 0.000 0.304 186 V C -1.382 174.780 176.094 0.113 0.000 1.042 186 V CA -0.459 61.910 62.300 0.115 0.000 0.877 186 V CB 1.677 33.550 31.823 0.084 0.000 0.996 186 V HN 0.713 nan 8.190 nan 0.000 0.425 187 V N 7.661 127.642 119.914 0.112 0.000 2.525 187 V HA 0.476 4.596 4.120 0.000 0.000 0.299 187 V C -0.388 175.772 176.094 0.111 0.000 1.034 187 V CA -0.525 61.846 62.300 0.119 0.000 0.863 187 V CB 1.680 33.563 31.823 0.100 0.000 0.999 187 V HN 0.803 nan 8.190 nan 0.000 0.423 188 L N 4.050 125.382 121.223 0.182 0.000 2.287 188 L HA 0.665 5.005 4.340 0.000 0.000 0.287 188 L C -0.265 176.735 176.870 0.218 0.000 1.022 188 L CA 0.161 55.097 54.840 0.160 0.000 0.814 188 L CB 1.769 43.946 42.059 0.197 0.000 1.217 188 L HN 0.713 nan 8.230 nan 0.000 0.420 189 S N 3.321 119.029 115.700 0.013 0.000 2.500 189 S HA 0.615 5.085 4.470 0.000 0.000 0.301 189 S C -1.312 173.213 174.600 -0.125 0.000 1.092 189 S CA -0.408 57.825 58.200 0.055 0.000 1.030 189 S CB 1.593 64.805 63.200 0.021 0.000 1.031 189 S HN 0.360 nan 8.310 nan 0.000 0.483 190 Y N 2.503 122.859 120.300 0.093 0.000 2.409 190 Y HA 0.377 4.927 4.550 0.000 0.000 0.339 190 Y C -1.415 174.515 175.900 0.049 0.000 1.033 190 Y CA -2.006 56.136 58.100 0.070 0.000 1.094 190 Y CB 1.099 39.634 38.460 0.125 0.000 1.210 190 Y HN 0.455 nan 8.280 nan 0.000 0.456 191 P HA -0.175 nan 4.420 nan 0.000 0.220 191 P C 0.207 177.574 177.300 0.111 0.000 1.144 191 P CA 1.570 64.733 63.100 0.104 0.000 0.800 191 P CB 0.565 32.318 31.700 0.088 0.000 0.772 192 D N 0.625 121.113 120.400 0.148 0.000 2.096 192 D HA -0.051 4.589 4.640 0.000 0.000 0.200 192 D C 1.614 177.963 176.300 0.081 0.000 0.980 192 D CA 2.033 56.095 54.000 0.104 0.000 0.860 192 D CB -0.655 40.204 40.800 0.098 0.000 1.005 192 D HN 0.325 nan 8.370 nan 0.000 0.449 193 G N -0.116 108.737 108.800 0.089 0.000 4.783 193 G HA2 0.181 4.141 3.960 0.000 0.000 0.225 193 G HA3 0.181 4.141 3.960 0.000 0.000 0.225 193 G C -0.739 174.186 174.900 0.041 0.000 1.572 193 G CA 0.087 45.221 45.100 0.057 0.000 1.037 193 G HN 0.338 nan 8.290 nan 0.000 0.487 194 S N 0.039 115.787 115.700 0.081 0.000 2.561 194 S HA 0.794 5.264 4.470 0.000 0.000 0.303 194 S C -1.592 173.051 174.600 0.072 0.000 1.110 194 S CA -0.842 57.369 58.200 0.018 0.000 1.034 194 S CB 2.917 66.114 63.200 -0.004 0.000 1.010 194 S HN 0.036 nan 8.310 nan 0.000 0.482 195 D N 1.767 122.134 120.400 -0.056 0.000 2.649 195 D HA 0.311 4.951 4.640 0.000 0.000 0.249 195 D C -1.336 174.908 176.300 -0.093 0.000 1.112 195 D CA -0.187 53.829 54.000 0.027 0.000 0.850 195 D CB 1.520 42.342 40.800 0.037 0.000 1.399 195 D HN 0.546 nan 8.370 nan 0.000 0.503 196 Y N 1.158 121.536 120.300 0.128 0.000 2.330 196 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 196 Y C 0.182 176.128 175.900 0.077 0.000 1.036 196 Y CA -0.746 57.419 58.100 0.107 0.000 1.125 196 Y CB 1.176 39.704 38.460 0.114 0.000 1.194 196 Y HN 0.164 nan 8.280 nan 0.000 0.469 197 I N 4.705 125.386 120.570 0.185 0.000 2.465 197 I HA 0.438 4.608 4.170 0.000 0.000 0.291 197 I C -1.284 174.910 176.117 0.128 0.000 1.014 197 I CA -0.638 60.741 61.300 0.132 0.000 1.093 197 I CB 1.854 39.906 38.000 0.085 0.000 1.267 197 I HN 0.380 nan 8.210 nan 0.000 0.431 198 L N 5.462 126.755 121.223 0.115 0.000 2.476 198 L HA 0.742 5.082 4.340 0.000 0.000 0.269 198 L C -1.065 175.874 176.870 0.114 0.000 0.965 198 L CA 0.233 55.139 54.840 0.110 0.000 0.845 198 L CB 1.864 43.979 42.059 0.093 0.000 1.259 198 L HN 0.576 nan 8.230 nan 0.000 0.403 199 S N 2.816 118.590 115.700 0.124 0.000 2.568 199 S HA 0.824 5.294 4.470 0.000 0.000 0.293 199 S C -1.669 173.048 174.600 0.196 0.000 1.089 199 S CA -0.542 57.739 58.200 0.135 0.000 0.945 199 S CB 1.647 64.899 63.200 0.086 0.000 1.077 199 S HN 0.796 nan 8.310 nan 0.000 0.485 200 H N 0.264 119.381 119.070 0.078 0.000 3.112 200 H HA 0.418 4.974 4.556 0.000 0.000 0.347 200 H C -0.667 174.717 175.328 0.093 0.000 1.188 200 H CA -0.461 55.633 56.048 0.076 0.000 1.240 200 H CB 1.162 30.971 29.762 0.078 0.000 1.920 200 H HN 0.630 nan 8.280 nan 0.000 0.535 201 S N 2.975 118.510 115.700 -0.275 0.000 2.549 201 S HA 0.500 4.970 4.470 0.000 0.000 0.279 201 S C -0.390 174.277 174.600 0.113 0.000 1.321 201 S CA -0.254 57.904 58.200 -0.070 0.000 1.054 201 S CB 1.065 64.179 63.200 -0.144 0.000 0.899 201 S HN 0.719 nan 8.310 nan 0.000 0.497 202 V N 2.029 122.067 119.914 0.206 0.000 2.852 202 V HA 0.420 4.540 4.120 0.000 0.000 0.300 202 V C -2.041 174.200 176.094 0.244 0.000 1.205 202 V CA -0.687 61.749 62.300 0.227 0.000 0.940 202 V CB 2.171 34.138 31.823 0.240 0.000 1.047 202 V HN 1.048 nan 8.190 nan 0.000 0.429 203 D N 6.882 127.363 120.400 0.136 0.000 2.427 203 D HA 0.346 4.987 4.640 0.000 0.000 0.226 203 D C 1.088 177.398 176.300 0.018 0.000 1.076 203 D CA -0.518 53.539 54.000 0.096 0.000 0.849 203 D CB 1.575 42.379 40.800 0.007 0.000 1.052 203 D HN 0.498 nan 8.370 nan 0.000 0.515 204 M N 2.821 122.444 119.600 0.038 0.000 2.202 204 M HA -0.115 4.365 4.480 0.000 0.000 0.262 204 M C 1.720 177.916 176.300 -0.172 0.000 1.063 204 M CA 1.129 56.429 55.300 -0.001 0.000 1.097 204 M CB -0.593 32.070 32.600 0.104 0.000 1.382 204 M HN 0.410 nan 8.290 nan 0.000 0.413 205 R N 0.250 120.420 120.500 -0.550 0.000 2.127 205 R HA -0.154 4.186 4.340 0.000 0.000 0.238 205 R C 1.550 177.435 176.300 -0.692 0.000 1.134 205 R CA 1.092 56.383 56.100 -1.348 0.000 0.975 205 R CB -0.270 29.297 30.300 -1.221 0.000 0.865 205 R HN 0.599 nan 8.270 nan 0.000 0.447 206 Q N -0.628 118.987 119.800 -0.308 0.000 2.220 206 Q HA 0.153 4.493 4.340 0.000 0.000 0.205 206 Q C 0.378 176.360 176.000 -0.030 0.000 0.865 206 Q CA -0.022 55.697 55.803 -0.138 0.000 0.960 206 Q CB 0.768 29.448 28.738 -0.098 0.000 1.097 206 Q HN 0.308 nan 8.270 nan 0.000 0.493 207 N N -0.491 118.210 118.700 0.003 0.000 2.129 207 N HA 0.228 4.968 4.740 0.000 0.000 0.222 207 N C -0.456 175.119 175.510 0.109 0.000 1.303 207 N CA 0.330 53.415 53.050 0.058 0.000 0.897 207 N CB 1.670 40.190 38.487 0.055 0.000 1.093 207 N HN 0.061 nan 8.380 nan 0.000 0.501 208 L N 1.225 122.558 121.223 0.185 0.000 2.469 208 L HA 0.504 4.844 4.340 0.000 0.000 0.256 208 L C -2.505 174.644 176.870 0.464 0.000 1.006 208 L CA -1.706 53.287 54.840 0.255 0.000 0.832 208 L CB 3.160 45.354 42.059 0.224 0.000 1.421 208 L HN -0.204 nan 8.230 nan 0.000 0.410 209 P HA 0.102 nan 4.420 nan 0.000 0.275 209 P C -0.094 177.138 177.300 -0.113 0.000 1.266 209 P CA -0.180 63.017 63.100 0.162 0.000 0.793 209 P CB 0.876 32.595 31.700 0.032 0.000 1.074 210 E N -0.782 119.022 120.200 -0.661 0.000 2.160 210 E HA -0.088 4.262 4.350 0.000 0.000 0.195 210 E C 0.674 177.005 176.600 -0.450 0.000 0.991 210 E CA 1.153 56.910 56.400 -1.071 0.000 0.810 210 E CB 0.007 29.150 29.700 -0.929 0.000 0.742 210 E HN 0.292 nan 8.360 nan 0.000 0.466 211 S N 0.197 115.750 115.700 -0.245 0.000 2.473 211 S HA 0.453 4.923 4.470 0.000 0.000 0.307 211 S C -0.552 174.005 174.600 -0.070 0.000 1.094 211 S CA -0.817 57.308 58.200 -0.125 0.000 1.070 211 S CB 1.325 64.461 63.200 -0.106 0.000 1.019 211 S HN 0.097 nan 8.310 nan 0.000 0.480 212 V N 2.614 122.499 119.914 -0.047 0.000 3.182 212 V HA 0.763 4.883 4.120 0.000 0.000 0.308 212 V C -1.094 174.951 176.094 -0.082 0.000 1.240 212 V CA -1.239 61.030 62.300 -0.051 0.000 1.063 212 V CB 1.801 33.603 31.823 -0.034 0.000 1.076 212 V HN 0.867 nan 8.190 nan 0.000 0.446 213 R N 0.200 120.628 120.500 -0.119 0.000 2.740 213 R HA 0.839 5.179 4.340 0.000 0.000 0.282 213 R C -0.951 175.157 176.300 -0.320 0.000 0.969 213 R CA -0.582 55.416 56.100 -0.170 0.000 0.918 213 R CB 2.265 32.482 30.300 -0.138 0.000 1.175 213 R HN 1.016 nan 8.270 nan 0.000 0.464 214 V N -0.805 118.881 119.914 -0.380 0.000 2.732 214 V HA 1.017 5.137 4.120 0.000 0.000 0.310 214 V C 0.102 175.907 176.094 -0.482 0.000 1.053 214 V CA -0.331 61.618 62.300 -0.585 0.000 0.957 214 V CB 1.563 33.060 31.823 -0.542 0.000 1.018 214 V HN 0.911 nan 8.190 nan 0.000 0.452 215 G N 2.225 110.466 108.800 -0.932 0.000 2.548 215 G HA2 0.665 4.625 3.960 0.000 0.000 0.301 215 G HA3 0.665 4.625 3.960 0.000 0.000 0.301 215 G C -1.814 172.604 174.900 -0.804 0.000 1.349 215 G CA -0.825 43.870 45.100 -0.675 0.000 0.792 215 G HN 0.871 nan 8.290 nan 0.000 0.481 216 I N 0.444 120.703 120.570 -0.519 0.000 2.582 216 I HA 0.649 4.819 4.170 0.000 0.000 0.292 216 I C -0.112 175.962 176.117 -0.072 0.000 1.066 216 I CA -0.789 60.287 61.300 -0.375 0.000 1.053 216 I CB 2.287 39.791 38.000 -0.827 0.000 1.241 216 I HN 0.529 nan 8.210 nan 0.000 0.421 217 S N 3.560 119.263 115.700 0.006 0.000 2.667 217 S HA 0.977 5.447 4.470 0.000 0.000 0.292 217 S C -1.313 173.224 174.600 -0.105 0.000 1.126 217 S CA -0.296 57.871 58.200 -0.055 0.000 0.881 217 S CB 2.087 65.209 63.200 -0.131 0.000 1.132 217 S HN 0.841 nan 8.310 nan 0.000 0.492 218 A N 1.124 123.877 122.820 -0.113 0.000 2.610 218 A HA 0.900 5.220 4.320 0.000 0.000 0.291 218 A C -0.795 176.729 177.584 -0.101 0.000 1.086 218 A CA -0.219 51.752 52.037 -0.110 0.000 0.677 218 A CB 1.138 20.052 19.000 -0.143 0.000 1.278 218 A HN 1.810 nan 8.150 nan 0.000 0.414 219 S N -0.856 114.783 115.700 -0.102 0.000 2.611 219 S HA 0.902 5.373 4.470 0.000 0.000 0.268 219 S C -0.525 173.976 174.600 -0.166 0.000 1.156 219 S CA 0.078 58.214 58.200 -0.108 0.000 0.817 219 S CB 1.284 64.444 63.200 -0.066 0.000 1.122 219 S HN 2.277 nan 8.310 nan 0.000 0.466 220 T N -2.103 112.317 114.554 -0.224 0.000 2.883 220 T HA 0.898 5.248 4.350 0.000 0.000 0.296 220 T C 0.396 174.712 174.700 -0.640 0.000 1.117 220 T CA -0.248 61.635 62.100 -0.362 0.000 1.006 220 T CB 1.237 69.921 68.868 -0.307 0.000 1.191 220 T HN 1.301 nan 8.240 nan 0.000 0.508 221 G N 0.376 108.614 108.800 -0.937 0.000 3.407 221 G HA2 0.326 4.286 3.960 0.000 0.000 0.187 221 G HA3 0.326 4.286 3.960 0.000 0.000 0.187 221 G C 0.518 174.485 174.900 -1.556 0.000 1.262 221 G CA -0.397 43.630 45.100 -1.789 0.000 0.808 221 G HN 0.607 nan 8.290 nan 0.000 0.687 222 N N 0.735 118.824 118.700 -1.018 0.000 2.135 222 N HA -0.020 4.720 4.740 0.000 0.000 0.186 222 N C 0.886 176.148 175.510 -0.413 0.000 1.027 222 N CA 0.291 53.093 53.050 -0.412 0.000 0.849 222 N CB -0.447 37.962 38.487 -0.130 0.000 1.002 222 N HN 0.423 nan 8.380 nan 0.000 0.425 223 N N 0.919 119.314 118.700 -0.508 0.000 2.340 223 N HA -0.003 4.737 4.740 0.000 0.000 0.236 223 N C 0.017 175.201 175.510 -0.543 0.000 1.296 223 N CA 0.377 53.099 53.050 -0.547 0.000 0.896 223 N CB 0.411 38.639 38.487 -0.432 0.000 1.127 223 N HN 0.176 nan 8.380 nan 0.000 0.442 224 Q N 0.911 120.276 119.800 -0.725 0.000 2.227 224 Q HA 0.179 4.519 4.340 0.000 0.000 0.332 224 Q C -0.612 175.189 176.000 -0.331 0.000 0.878 224 Q CA -0.109 55.428 55.803 -0.445 0.000 1.120 224 Q CB 0.397 28.930 28.738 -0.342 0.000 1.315 224 Q HN 0.621 nan 8.270 nan 0.000 0.414 225 F N 0.062 119.986 119.950 -0.043 0.000 2.678 225 F HA 0.254 4.781 4.527 0.000 0.000 0.305 225 F C 0.385 176.181 175.800 -0.008 0.000 1.090 225 F CA -0.169 57.832 58.000 0.003 0.000 1.272 225 F CB 1.099 40.122 39.000 0.040 0.000 1.060 225 F HN 0.158 nan 8.300 nan 0.000 0.576 226 L N 0.710 121.991 121.223 0.097 0.000 2.401 226 L HA 0.600 4.940 4.340 0.000 0.000 0.266 226 L C -1.251 175.608 176.870 -0.018 0.000 0.991 226 L CA 0.027 54.887 54.840 0.034 0.000 0.818 226 L CB 2.133 44.185 42.059 -0.013 0.000 1.321 226 L HN -0.196 nan 8.230 nan 0.000 0.413 227 T N 3.801 118.355 114.554 -0.000 0.000 3.011 227 T HA 0.432 4.782 4.350 0.000 0.000 0.303 227 T C -0.532 174.073 174.700 -0.158 0.000 0.997 227 T CA -0.316 61.715 62.100 -0.114 0.000 1.007 227 T CB 1.942 70.769 68.868 -0.069 0.000 1.017 227 T HN 0.321 nan 8.240 nan 0.000 0.443 228 V N 4.110 123.868 119.914 -0.260 0.000 2.509 228 V HA 0.508 4.628 4.120 0.000 0.000 0.284 228 V C -1.023 174.880 176.094 -0.318 0.000 1.047 228 V CA -0.512 61.693 62.300 -0.159 0.000 0.952 228 V CB 0.591 32.326 31.823 -0.148 0.000 0.988 228 V HN 0.801 nan 8.190 nan 0.000 0.469 229 Y N 3.925 124.315 120.300 0.150 0.000 2.442 229 Y HA 0.627 5.177 4.550 -0.000 0.000 0.344 229 Y C -0.046 175.955 175.900 0.168 0.000 0.976 229 Y CA -0.727 57.444 58.100 0.118 0.000 1.040 229 Y CB 1.881 40.431 38.460 0.149 0.000 1.228 229 Y HN 0.425 nan 8.280 nan 0.000 0.451 230 I N 4.578 125.274 120.570 0.209 0.000 2.355 230 I HA 0.215 4.385 4.170 0.000 0.000 0.288 230 I C 0.499 176.818 176.117 0.336 0.000 0.999 230 I CA -0.206 61.232 61.300 0.230 0.000 1.163 230 I CB 1.250 39.239 38.000 -0.018 0.000 1.316 230 I HN 0.683 nan 8.210 nan 0.000 0.454 231 L N 4.068 125.531 121.223 0.400 0.000 2.209 231 L HA 0.129 4.469 4.340 0.000 0.000 0.207 231 L C 0.797 177.938 176.870 0.452 0.000 1.094 231 L CA 0.510 55.575 54.840 0.374 0.000 0.790 231 L CB -0.539 41.666 42.059 0.244 0.000 0.932 231 L HN 0.723 nan 8.230 nan 0.000 0.447 232 S N -2.438 113.563 115.700 0.501 0.000 2.596 232 S HA 0.582 5.052 4.470 0.000 0.000 0.270 232 S C -2.014 172.971 174.600 0.642 0.000 1.155 232 S CA -0.707 57.728 58.200 0.391 0.000 0.827 232 S CB 2.642 65.992 63.200 0.250 0.000 1.130 232 S HN 0.192 nan 8.310 nan 0.000 0.467 233 W N 2.139 123.647 121.300 0.346 0.000 3.953 233 W HA 0.614 5.274 4.660 -0.000 0.000 0.286 233 W C -1.526 175.253 176.519 0.433 0.000 1.256 233 W CA -0.632 56.997 57.345 0.473 0.000 1.244 233 W CB 1.198 31.034 29.460 0.627 0.000 1.262 233 W HN 1.205 nan 8.180 nan 0.000 0.522 234 R N 4.682 125.328 120.500 0.243 0.000 2.808 234 R HA 0.904 5.245 4.340 0.000 0.000 0.272 234 R C -2.285 173.739 176.300 -0.461 0.000 0.995 234 R CA -0.753 55.213 56.100 -0.223 0.000 0.917 234 R CB 2.865 33.111 30.300 -0.090 0.000 1.217 234 R HN 0.472 nan 8.270 nan 0.000 0.471 235 F N 1.078 120.360 119.950 -1.114 0.000 2.665 235 F HA 0.537 5.064 4.527 0.000 0.000 0.308 235 F C -1.805 173.594 175.800 -0.667 0.000 1.112 235 F CA -0.085 57.367 58.000 -0.913 0.000 0.972 235 F CB 2.423 40.628 39.000 -1.324 0.000 1.295 235 F HN 0.911 nan 8.300 nan 0.000 0.440 236 S N 3.582 118.682 115.700 -1.001 0.000 2.541 236 S HA 0.818 5.288 4.470 0.000 0.000 0.271 236 S C -1.576 172.631 174.600 -0.656 0.000 1.133 236 S CA -0.465 57.395 58.200 -0.566 0.000 0.876 236 S CB 1.798 64.847 63.200 -0.252 0.000 1.105 236 S HN 0.967 nan 8.310 nan 0.000 0.470 237 S N 1.569 117.129 115.700 -0.233 0.000 2.588 237 S HA 0.754 5.224 4.470 0.000 0.000 0.275 237 S C -1.968 172.673 174.600 0.069 0.000 1.130 237 S CA -0.706 57.494 58.200 -0.000 0.000 0.855 237 S CB 1.167 64.510 63.200 0.237 0.000 1.116 237 S HN 0.809 nan 8.310 nan 0.000 0.472 238 N N 2.372 121.138 118.700 0.110 0.000 2.455 238 N HA 0.361 5.101 4.740 0.000 0.000 0.285 238 N C -1.087 174.491 175.510 0.114 0.000 1.080 238 N CA -0.465 52.637 53.050 0.086 0.000 0.932 238 N CB 1.540 40.051 38.487 0.041 0.000 1.610 238 N HN 0.484 nan 8.380 nan 0.000 0.493 239 L N 0.000 121.288 121.223 0.108 0.000 2.949 239 L HA 0.000 4.340 4.340 0.000 0.000 0.249 239 L CA 0.000 54.910 54.840 0.116 0.000 0.813 239 L CB 0.000 42.119 42.059 0.099 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502