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 1h1r_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.614 174.600 0.024 0.000 1.055 0 S CA 0.000 58.210 58.200 0.017 0.000 1.107 0 S CB 0.000 63.219 63.200 0.031 0.000 0.593 1 M N 1.942 121.529 119.600 -0.022 0.000 2.453 1 M HA 0.392 4.873 4.480 0.000 0.000 0.239 1 M C 1.456 177.778 176.300 0.038 0.000 1.151 1 M CA 0.487 55.780 55.300 -0.011 0.000 0.989 1 M CB -0.714 31.726 32.600 -0.266 0.000 1.548 1 M HN 0.208 nan 8.290 nan 0.000 0.479 2 E N 2.072 122.267 120.200 -0.009 0.000 2.118 2 E HA -0.137 4.213 4.350 0.000 0.000 0.195 2 E C 1.181 177.718 176.600 -0.104 0.000 0.992 2 E CA 1.374 57.745 56.400 -0.048 0.000 0.804 2 E CB 0.013 29.684 29.700 -0.049 0.000 0.741 2 E HN 0.401 nan 8.360 nan 0.000 0.458 3 N N -0.473 118.107 118.700 -0.200 0.000 2.398 3 N HA -0.007 4.733 4.740 0.000 0.000 0.188 3 N C -0.586 174.573 175.510 -0.584 0.000 1.122 3 N CA 0.161 52.986 53.050 -0.376 0.000 0.866 3 N CB 0.128 38.352 38.487 -0.439 0.000 0.970 3 N HN 0.062 nan 8.380 nan 0.000 0.462 4 F N 0.797 120.689 119.950 -0.097 0.000 2.421 4 F HA 0.331 4.858 4.527 0.000 0.000 0.337 4 F C 0.677 176.417 175.800 -0.100 0.000 1.105 4 F CA -0.969 56.970 58.000 -0.101 0.000 1.049 4 F CB 1.355 40.278 39.000 -0.129 0.000 1.139 4 F HN -0.226 nan 8.300 nan 0.000 0.479 5 Q N 3.479 123.325 119.800 0.076 0.000 2.357 5 Q HA 0.309 4.649 4.340 0.000 0.000 0.266 5 Q C -1.003 175.007 176.000 0.016 0.000 1.021 5 Q CA -0.633 55.178 55.803 0.012 0.000 0.784 5 Q CB 1.083 29.809 28.738 -0.021 0.000 1.243 5 Q HN 0.488 nan 8.270 nan 0.000 0.465 6 K N 2.317 122.706 120.400 -0.019 0.000 2.401 6 K HA 0.115 4.435 4.320 0.000 0.000 0.278 6 K C 0.063 176.650 176.600 -0.022 0.000 1.018 6 K CA -0.080 56.183 56.287 -0.040 0.000 0.981 6 K CB 0.962 33.379 32.500 -0.138 0.000 0.933 6 K HN 0.535 nan 8.250 nan 0.000 0.477 7 V N 2.070 121.981 119.914 -0.005 0.000 2.743 7 V HA -0.007 4.113 4.120 0.000 0.000 0.237 7 V C 0.244 176.355 176.094 0.028 0.000 1.113 7 V CA 0.917 63.212 62.300 -0.008 0.000 1.141 7 V CB -0.070 31.724 31.823 -0.049 0.000 0.873 7 V HN 0.977 nan 8.190 nan 0.000 0.486 8 E N -0.731 119.517 120.200 0.081 0.000 2.432 8 E HA 0.319 4.669 4.350 0.000 0.000 0.279 8 E C -1.190 175.554 176.600 0.239 0.000 1.099 8 E CA -0.904 55.570 56.400 0.123 0.000 0.859 8 E CB 1.646 31.395 29.700 0.082 0.000 1.402 8 E HN 0.002 nan 8.360 nan 0.000 0.451 9 K N 1.316 121.850 120.400 0.223 0.000 2.234 9 K HA 0.314 4.634 4.320 0.000 0.000 0.282 9 K C 0.314 176.938 176.600 0.038 0.000 1.039 9 K CA -0.277 56.104 56.287 0.157 0.000 0.928 9 K CB 0.760 33.314 32.500 0.090 0.000 1.039 9 K HN 0.573 nan 8.250 nan 0.000 0.470 10 I N 1.735 122.282 120.570 -0.039 0.000 2.512 10 I HA 0.129 4.299 4.170 0.000 0.000 0.247 10 I C 1.194 177.271 176.117 -0.066 0.000 1.094 10 I CA 0.552 61.844 61.300 -0.013 0.000 1.427 10 I CB 0.218 38.224 38.000 0.011 0.000 1.149 10 I HN 0.832 nan 8.210 nan 0.000 0.438 11 G N 0.614 109.332 108.800 -0.138 0.000 2.321 11 G HA2 0.282 4.242 3.960 0.000 0.000 0.296 11 G HA3 0.282 4.242 3.960 0.000 0.000 0.296 11 G C -1.859 172.943 174.900 -0.163 0.000 1.287 11 G CA -0.677 44.349 45.100 -0.122 0.000 0.846 11 G HN 0.126 nan 8.290 nan 0.000 0.508 12 E N -0.130 119.995 120.200 -0.126 0.000 2.224 12 E HA 0.592 4.942 4.350 0.000 0.000 0.265 12 E C 0.227 176.762 176.600 -0.108 0.000 0.878 12 E CA -0.714 55.609 56.400 -0.128 0.000 0.759 12 E CB 2.391 32.034 29.700 -0.095 0.000 1.164 12 E HN 0.758 nan 8.360 nan 0.000 0.414 13 G N 1.374 110.098 108.800 -0.126 0.000 3.134 13 G HA2 0.107 4.067 3.960 0.000 0.000 0.158 13 G HA3 0.107 4.067 3.960 0.000 0.000 0.158 13 G C 0.815 175.683 174.900 -0.054 0.000 1.334 13 G CA -0.019 45.024 45.100 -0.096 0.000 1.001 13 G HN 0.380 nan 8.290 nan 0.000 0.600 14 T N -0.147 114.398 114.554 -0.015 0.000 2.635 14 T HA -0.031 4.319 4.350 0.000 0.000 0.267 14 T C 0.626 175.423 174.700 0.162 0.000 1.040 14 T CA 2.214 64.361 62.100 0.077 0.000 1.156 14 T CB -0.542 68.414 68.868 0.146 0.000 0.863 14 T HN 0.538 nan 8.240 nan 0.000 0.430 15 Y N -1.312 118.976 120.300 -0.019 0.000 2.638 15 Y HA 0.624 5.175 4.550 0.000 0.000 0.339 15 Y C 0.496 176.384 175.900 -0.019 0.000 1.084 15 Y CA -1.161 56.929 58.100 -0.016 0.000 1.068 15 Y CB 0.782 39.237 38.460 -0.008 0.000 1.294 15 Y HN 0.378 nan 8.280 nan 0.000 0.480 16 G N 0.249 109.011 108.800 -0.063 0.000 2.682 16 G HA2 -0.054 3.906 3.960 0.000 0.000 0.256 16 G HA3 -0.054 3.906 3.960 0.000 0.000 0.256 16 G C -1.554 173.246 174.900 -0.166 0.000 1.333 16 G CA -0.199 44.814 45.100 -0.144 0.000 0.904 16 G HN 1.187 nan 8.290 nan 0.000 0.569 17 V N -0.571 119.240 119.914 -0.173 0.000 2.789 17 V HA 0.614 4.734 4.120 0.000 0.000 0.311 17 V C 0.229 176.106 176.094 -0.362 0.000 1.073 17 V CA -0.617 61.527 62.300 -0.259 0.000 0.921 17 V CB 1.976 33.651 31.823 -0.246 0.000 1.009 17 V HN 0.975 nan 8.190 nan 0.000 0.426 18 V N 4.855 124.506 119.914 -0.439 0.000 2.459 18 V HA 0.563 4.683 4.120 0.000 0.000 0.295 18 V C -1.056 174.712 176.094 -0.544 0.000 1.029 18 V CA -0.689 61.400 62.300 -0.353 0.000 0.874 18 V CB 1.482 33.196 31.823 -0.181 0.000 0.985 18 V HN 0.758 nan 8.190 nan 0.000 0.438 19 Y N 2.045 122.380 120.300 0.059 0.000 2.562 19 Y HA 0.528 5.078 4.550 0.000 0.000 0.343 19 Y C 0.237 176.182 175.900 0.075 0.000 1.025 19 Y CA -0.956 57.180 58.100 0.061 0.000 1.082 19 Y CB 1.847 40.341 38.460 0.056 0.000 1.264 19 Y HN 0.475 nan 8.280 nan 0.000 0.478 20 K N 1.685 122.222 120.400 0.227 0.000 2.201 20 K HA 0.807 5.127 4.320 0.000 0.000 0.278 20 K C -1.180 175.427 176.600 0.012 0.000 1.027 20 K CA -0.225 56.096 56.287 0.058 0.000 0.909 20 K CB 0.655 33.108 32.500 -0.078 0.000 1.062 20 K HN 0.805 nan 8.250 nan 0.000 0.465 21 A N 3.931 126.732 122.820 -0.030 0.000 2.532 21 A HA 0.621 4.941 4.320 0.000 0.000 0.290 21 A C -1.449 176.150 177.584 0.025 0.000 1.143 21 A CA -0.942 51.108 52.037 0.021 0.000 0.728 21 A CB 1.564 20.611 19.000 0.079 0.000 1.317 21 A HN 0.817 nan 8.150 nan 0.000 0.414 22 R N 1.101 121.652 120.500 0.085 0.000 2.561 22 R HA 0.320 4.660 4.340 0.000 0.000 0.297 22 R C -1.268 175.071 176.300 0.066 0.000 0.969 22 R CA -0.640 55.486 56.100 0.044 0.000 0.879 22 R CB 1.173 31.458 30.300 -0.025 0.000 1.178 22 R HN 0.817 nan 8.270 nan 0.000 0.445 23 N N 3.530 122.235 118.700 0.008 0.000 2.430 23 N HA 0.033 4.773 4.740 0.000 0.000 0.265 23 N C -0.020 175.374 175.510 -0.194 0.000 1.100 23 N CA 0.258 53.156 53.050 -0.252 0.000 0.961 23 N CB 1.302 39.661 38.487 -0.214 0.000 1.075 23 N HN 0.642 nan 8.380 nan 0.000 0.478 24 K N 3.093 123.350 120.400 -0.239 0.000 2.148 24 K HA 0.013 4.333 4.320 0.000 0.000 0.204 24 K C 1.432 177.956 176.600 -0.127 0.000 1.050 24 K CA 1.022 57.218 56.287 -0.151 0.000 0.942 24 K CB 0.288 32.700 32.500 -0.146 0.000 0.724 24 K HN 0.520 nan 8.250 nan 0.000 0.446 25 L N 0.069 121.202 121.223 -0.151 0.000 2.298 25 L HA -0.032 4.308 4.340 0.000 0.000 0.209 25 L C 2.299 179.117 176.870 -0.087 0.000 1.084 25 L CA 1.116 55.887 54.840 -0.114 0.000 0.816 25 L CB -0.121 41.860 42.059 -0.130 0.000 0.967 25 L HN 0.313 nan 8.230 nan 0.000 0.460 26 T N -5.347 109.152 114.554 -0.092 0.000 2.990 26 T HA 0.268 4.619 4.350 0.000 0.000 0.250 26 T C 1.479 176.155 174.700 -0.040 0.000 1.041 26 T CA 0.611 62.677 62.100 -0.056 0.000 1.010 26 T CB 1.022 69.863 68.868 -0.045 0.000 1.003 26 T HN 0.347 nan 8.240 nan 0.000 0.499 27 G N 1.500 110.271 108.800 -0.048 0.000 2.217 27 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 27 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 27 G C -0.088 174.805 174.900 -0.012 0.000 0.990 27 G CA 0.213 45.296 45.100 -0.030 0.000 0.627 27 G HN 0.862 nan 8.290 nan 0.000 0.522 28 E N 0.907 121.109 120.200 0.003 0.000 2.417 28 E HA 0.367 4.717 4.350 0.000 0.000 0.261 28 E C 0.483 177.110 176.600 0.046 0.000 1.000 28 E CA -0.305 56.118 56.400 0.038 0.000 0.919 28 E CB 0.558 30.297 29.700 0.065 0.000 0.955 28 E HN 0.185 nan 8.360 nan 0.000 0.455 29 V N 5.825 125.751 119.914 0.020 0.000 2.530 29 V HA 0.237 4.357 4.120 0.000 0.000 0.282 29 V C 0.324 176.438 176.094 0.034 0.000 1.048 29 V CA -0.202 62.061 62.300 -0.061 0.000 0.997 29 V CB 0.882 32.586 31.823 -0.199 0.000 0.987 29 V HN 0.564 nan 8.190 nan 0.000 0.477 30 V N 1.935 121.872 119.914 0.039 0.000 3.160 30 V HA 1.025 5.145 4.120 0.000 0.000 0.310 30 V C -0.216 175.997 176.094 0.198 0.000 1.181 30 V CA -1.045 61.349 62.300 0.157 0.000 1.047 30 V CB 1.942 33.836 31.823 0.119 0.000 1.068 30 V HN 1.017 nan 8.190 nan 0.000 0.441 31 A N 2.240 125.233 122.820 0.288 0.000 2.292 31 A HA 0.874 5.195 4.320 0.000 0.000 0.319 31 A C -0.701 177.019 177.584 0.226 0.000 1.206 31 A CA -0.660 51.544 52.037 0.280 0.000 0.835 31 A CB 0.714 19.862 19.000 0.246 0.000 1.164 31 A HN 0.954 nan 8.150 nan 0.000 0.505 32 L N 2.205 123.549 121.223 0.202 0.000 2.305 32 L HA 0.453 4.793 4.340 0.000 0.000 0.284 32 L C 0.176 177.206 176.870 0.266 0.000 1.013 32 L CA -0.441 54.521 54.840 0.203 0.000 0.819 32 L CB 1.700 43.876 42.059 0.196 0.000 1.227 32 L HN 0.773 nan 8.230 nan 0.000 0.417 33 K N 4.339 124.879 120.400 0.233 0.000 2.281 33 K HA 0.284 4.604 4.320 0.000 0.000 0.272 33 K C -0.571 176.059 176.600 0.049 0.000 1.048 33 K CA -0.613 55.740 56.287 0.109 0.000 0.898 33 K CB 0.977 33.565 32.500 0.147 0.000 1.128 33 K HN 0.359 nan 8.250 nan 0.000 0.460 34 K N 5.465 125.865 120.400 -0.001 0.000 2.227 34 K HA 0.292 4.612 4.320 0.000 0.000 0.280 34 K C -0.930 175.565 176.600 -0.174 0.000 1.041 34 K CA -0.473 55.674 56.287 -0.235 0.000 0.905 34 K CB 0.637 33.069 32.500 -0.113 0.000 1.068 34 K HN 0.575 nan 8.250 nan 0.000 0.470 35 I N 5.399 125.847 120.570 -0.202 0.000 2.382 35 I HA 0.303 4.473 4.170 0.000 0.000 0.285 35 I C -0.019 176.063 176.117 -0.059 0.000 1.007 35 I CA -0.865 60.412 61.300 -0.039 0.000 1.142 35 I CB 1.572 39.625 38.000 0.088 0.000 1.289 35 I HN 0.456 nan 8.210 nan 0.000 0.453 36 R N 6.142 126.632 120.500 -0.016 0.000 2.316 36 R HA 0.364 4.704 4.340 0.000 0.000 0.314 36 R C 0.110 176.422 176.300 0.019 0.000 1.069 36 R CA -0.168 55.928 56.100 -0.007 0.000 0.959 36 R CB 1.150 31.456 30.300 0.010 0.000 0.987 36 R HN 0.651 nan 8.270 nan 0.000 0.446 37 L N 1.405 122.640 121.223 0.021 0.000 2.597 37 L HA 0.217 4.558 4.340 0.000 0.000 0.188 37 L C 0.347 177.233 176.870 0.028 0.000 1.333 37 L CA 0.058 54.919 54.840 0.035 0.000 1.543 37 L CB 0.073 42.166 42.059 0.057 0.000 1.504 37 L HN 0.668 nan 8.230 nan 0.000 0.813 38 D N -2.278 118.139 120.400 0.027 0.000 4.970 38 D HA -0.049 4.591 4.640 0.000 0.000 0.132 38 D C -0.847 175.467 176.300 0.022 0.000 0.648 38 D CA 0.707 54.721 54.000 0.022 0.000 0.924 38 D CB -0.472 40.339 40.800 0.019 0.000 0.710 38 D HN 0.487 nan 8.370 nan 0.000 0.604 39 T N -0.481 114.084 114.554 0.019 0.000 2.631 39 T HA 0.402 4.752 4.350 0.000 0.000 0.294 39 T C -1.638 173.071 174.700 0.014 0.000 1.881 39 T CA -0.298 61.812 62.100 0.017 0.000 0.964 39 T CB 0.805 69.682 68.868 0.014 0.000 1.962 39 T HN 0.573 nan 8.240 nan 0.000 0.496 40 E N 0.316 120.523 120.200 0.012 0.000 1.867 40 E HA -0.109 4.241 4.350 0.000 0.000 0.164 40 E C 0.081 176.687 176.600 0.010 0.000 1.355 40 E CA 1.288 57.694 56.400 0.010 0.000 0.575 40 E CB -1.926 27.779 29.700 0.009 0.000 1.037 40 E HN 0.688 nan 8.360 nan 0.000 0.286 41 T N -0.581 113.979 114.554 0.010 0.000 2.641 41 T HA 0.202 4.552 4.350 0.000 0.000 0.278 41 T C 0.119 174.824 174.700 0.008 0.000 1.295 41 T CA -0.702 61.404 62.100 0.009 0.000 1.102 41 T CB 0.459 69.333 68.868 0.011 0.000 1.820 41 T HN 0.104 nan 8.240 nan 0.000 0.444 42 E N 0.605 120.808 120.200 0.006 0.000 2.479 42 E HA 0.340 4.690 4.350 0.000 0.000 0.193 42 E C 1.092 177.694 176.600 0.004 0.000 1.049 42 E CA 0.866 57.268 56.400 0.002 0.000 0.870 42 E CB 0.129 29.827 29.700 -0.004 0.000 0.944 42 E HN 0.880 nan 8.360 nan 0.000 0.492 43 G N 0.805 109.611 108.800 0.010 0.000 2.512 43 G HA2 -0.311 3.649 3.960 0.000 0.000 0.240 43 G HA3 -0.311 3.649 3.960 0.000 0.000 0.240 43 G C -0.037 174.869 174.900 0.011 0.000 1.246 43 G CA -0.226 44.884 45.100 0.018 0.000 0.919 43 G HN 0.077 nan 8.290 nan 0.000 0.577 44 V N 3.900 123.821 119.914 0.011 0.000 2.450 44 V HA 0.331 4.451 4.120 0.000 0.000 0.281 44 V C -1.127 174.937 176.094 -0.050 0.000 1.019 44 V CA -0.130 62.162 62.300 -0.013 0.000 1.062 44 V CB 0.598 32.405 31.823 -0.026 0.000 0.979 44 V HN 0.669 nan 8.190 nan 0.000 0.477 45 P HA 0.041 nan 4.420 nan 0.000 0.265 45 P C 1.011 178.210 177.300 -0.169 0.000 1.187 45 P CA 0.148 63.170 63.100 -0.130 0.000 0.766 45 P CB 0.582 32.169 31.700 -0.189 0.000 0.820 46 S N 1.395 117.013 115.700 -0.136 0.000 2.400 46 S HA -0.196 4.274 4.470 0.000 0.000 0.232 46 S C 1.696 176.187 174.600 -0.180 0.000 1.025 46 S CA 1.772 59.900 58.200 -0.121 0.000 0.993 46 S CB -1.802 61.353 63.200 -0.074 0.000 0.808 46 S HN 0.634 nan 8.310 nan 0.000 0.478 47 T N 0.263 114.635 114.554 -0.303 0.000 2.803 47 T HA 0.086 4.436 4.350 0.000 0.000 0.269 47 T C 1.922 176.314 174.700 -0.515 0.000 1.052 47 T CA 1.159 62.994 62.100 -0.441 0.000 1.136 47 T CB -0.781 67.641 68.868 -0.744 0.000 0.864 47 T HN 0.591 nan 8.240 nan 0.000 0.467 48 A N 1.081 123.574 122.820 -0.545 0.000 1.935 48 A HA 0.307 4.627 4.320 0.000 0.000 0.214 48 A C 2.348 179.897 177.584 -0.058 0.000 1.178 48 A CA 0.646 52.585 52.037 -0.164 0.000 0.640 48 A CB -0.648 18.328 19.000 -0.040 0.000 0.825 48 A HN 0.531 nan 8.150 nan 0.000 0.447 49 I N -0.605 119.906 120.570 -0.098 0.000 2.163 49 I HA -0.302 3.869 4.170 0.000 0.000 0.243 49 I C 2.822 178.918 176.117 -0.034 0.000 1.085 49 I CA 1.529 62.791 61.300 -0.063 0.000 1.347 49 I CB -0.247 37.715 38.000 -0.064 0.000 1.044 49 I HN 0.285 nan 8.210 nan 0.000 0.408 50 R N 0.172 120.652 120.500 -0.034 0.000 2.062 50 R HA -0.172 4.168 4.340 0.000 0.000 0.229 50 R C 2.268 178.597 176.300 0.048 0.000 1.128 50 R CA 1.409 57.510 56.100 0.003 0.000 0.960 50 R CB -0.307 29.992 30.300 -0.001 0.000 0.855 50 R HN 0.377 nan 8.270 nan 0.000 0.432 51 E N 1.090 121.340 120.200 0.083 0.000 2.058 51 E HA -0.219 4.131 4.350 0.000 0.000 0.194 51 E C 1.864 178.521 176.600 0.095 0.000 0.997 51 E CA 1.438 57.938 56.400 0.167 0.000 0.801 51 E CB -0.049 29.838 29.700 0.312 0.000 0.746 51 E HN 0.265 nan 8.360 nan 0.000 0.450 52 I N 1.024 121.628 120.570 0.057 0.000 2.163 52 I HA -0.267 3.903 4.170 0.000 0.000 0.240 52 I C 2.724 178.828 176.117 -0.021 0.000 1.081 52 I CA 1.377 62.675 61.300 -0.003 0.000 1.353 52 I CB -0.408 37.573 38.000 -0.032 0.000 1.054 52 I HN 0.210 nan 8.210 nan 0.000 0.407 53 S N 1.228 116.919 115.700 -0.014 0.000 2.399 53 S HA -0.098 4.372 4.470 0.000 0.000 0.231 53 S C 1.956 176.549 174.600 -0.012 0.000 1.022 53 S CA 0.953 59.144 58.200 -0.016 0.000 0.983 53 S CB -0.777 62.415 63.200 -0.013 0.000 0.803 53 S HN 0.394 nan 8.310 nan 0.000 0.480 54 L N -0.147 121.075 121.223 -0.002 0.000 2.095 54 L HA 0.103 4.443 4.340 0.000 0.000 0.204 54 L C 2.352 179.180 176.870 -0.069 0.000 1.080 54 L CA 0.458 55.295 54.840 -0.004 0.000 0.759 54 L CB -0.495 41.596 42.059 0.052 0.000 0.914 54 L HN 0.274 nan 8.230 nan 0.000 0.439 55 L N 0.190 121.345 121.223 -0.112 0.000 2.275 55 L HA -0.131 4.209 4.340 0.000 0.000 0.215 55 L C 2.330 179.139 176.870 -0.101 0.000 1.119 55 L CA 1.583 56.317 54.840 -0.176 0.000 0.790 55 L CB -0.749 41.227 42.059 -0.139 0.000 0.919 55 L HN 0.160 nan 8.230 nan 0.000 0.443 56 K N -0.754 119.606 120.400 -0.067 0.000 2.288 56 K HA -0.110 4.210 4.320 0.000 0.000 0.201 56 K C 1.749 178.331 176.600 -0.030 0.000 1.048 56 K CA 0.878 57.136 56.287 -0.049 0.000 0.956 56 K CB 0.090 32.565 32.500 -0.040 0.000 0.746 56 K HN 0.419 nan 8.250 nan 0.000 0.461 57 E N 0.452 120.638 120.200 -0.023 0.000 2.190 57 E HA 0.004 4.354 4.350 0.000 0.000 0.191 57 E C 0.165 176.772 176.600 0.013 0.000 0.978 57 E CA 0.275 56.677 56.400 0.003 0.000 0.839 57 E CB 0.258 29.967 29.700 0.016 0.000 0.787 57 E HN 0.187 nan 8.360 nan 0.000 0.473 58 L N 3.026 124.247 121.223 -0.004 0.000 2.423 58 L HA 0.133 4.473 4.340 0.000 0.000 0.249 58 L C 0.233 177.086 176.870 -0.028 0.000 1.276 58 L CA -0.212 54.664 54.840 0.060 0.000 1.199 58 L CB -0.623 41.413 42.059 -0.038 0.000 1.407 58 L HN 0.070 nan 8.230 nan 0.000 0.410 59 N N 2.240 120.920 118.700 -0.032 0.000 2.437 59 N HA 0.130 4.870 4.740 0.000 0.000 0.243 59 N C -0.986 174.308 175.510 -0.360 0.000 1.041 59 N CA -0.316 52.654 53.050 -0.134 0.000 0.940 59 N CB 0.531 38.984 38.487 -0.058 0.000 1.133 59 N HN 0.477 nan 8.380 nan 0.000 0.506 60 H N 3.209 121.989 119.070 -0.484 0.000 3.085 60 H HA 0.281 4.837 4.556 0.000 0.000 0.356 60 H C -2.078 173.056 175.328 -0.324 0.000 1.178 60 H CA -1.088 54.592 56.048 -0.613 0.000 1.214 60 H CB 1.849 30.988 29.762 -1.038 0.000 1.881 60 H HN 0.321 nan 8.280 nan 0.000 0.538 61 P HA -0.119 nan 4.420 nan 0.000 0.218 61 P C -0.224 176.998 177.300 -0.131 0.000 1.146 61 P CA 1.423 64.307 63.100 -0.361 0.000 0.813 61 P CB 0.212 31.666 31.700 -0.411 0.000 0.778 62 N N -1.082 117.689 118.700 0.118 0.000 2.273 62 N HA 0.241 4.981 4.740 0.000 0.000 0.231 62 N C -0.172 175.392 175.510 0.089 0.000 1.134 62 N CA -0.089 53.032 53.050 0.119 0.000 0.856 62 N CB 0.261 38.825 38.487 0.128 0.000 1.068 62 N HN 0.138 nan 8.380 nan 0.000 0.510 63 I N 1.180 121.795 120.570 0.074 0.000 2.478 63 I HA 0.226 4.396 4.170 0.000 0.000 0.287 63 I C 0.079 176.205 176.117 0.016 0.000 1.042 63 I CA -1.456 59.881 61.300 0.062 0.000 1.067 63 I CB 1.894 39.901 38.000 0.011 0.000 1.233 63 I HN -0.161 nan 8.210 nan 0.000 0.431 64 V N 3.000 122.938 119.914 0.041 0.000 2.644 64 V HA 0.041 4.161 4.120 0.000 0.000 0.305 64 V C 0.338 176.482 176.094 0.084 0.000 1.053 64 V CA -0.191 62.128 62.300 0.032 0.000 1.186 64 V CB 0.127 31.930 31.823 -0.034 0.000 0.895 64 V HN 0.839 nan 8.190 nan 0.000 0.490 65 K N 4.191 124.656 120.400 0.107 0.000 2.276 65 K HA 0.430 4.750 4.320 0.000 0.000 0.285 65 K C -0.618 176.083 176.600 0.168 0.000 1.062 65 K CA -0.881 55.456 56.287 0.085 0.000 0.918 65 K CB 1.120 33.639 32.500 0.031 0.000 1.055 65 K HN 0.787 nan 8.250 nan 0.000 0.477 66 L N 6.986 128.238 121.223 0.050 0.000 2.325 66 L HA 0.132 4.472 4.340 0.000 0.000 0.284 66 L C 0.410 177.188 176.870 -0.154 0.000 1.089 66 L CA 0.353 55.078 54.840 -0.192 0.000 0.836 66 L CB 0.464 42.367 42.059 -0.260 0.000 1.184 66 L HN 0.809 nan 8.230 nan 0.000 0.444 67 L N 2.791 123.926 121.223 -0.146 0.000 2.162 67 L HA 0.265 4.605 4.340 0.000 0.000 0.205 67 L C 0.316 177.140 176.870 -0.075 0.000 1.086 67 L CA 0.424 55.223 54.840 -0.068 0.000 0.778 67 L CB -0.208 41.848 42.059 -0.006 0.000 0.928 67 L HN 0.616 nan 8.230 nan 0.000 0.446 68 D N -2.009 118.314 120.400 -0.128 0.000 2.671 68 D HA 0.434 5.074 4.640 0.000 0.000 0.273 68 D C -1.576 174.652 176.300 -0.121 0.000 1.264 68 D CA -0.236 53.715 54.000 -0.082 0.000 0.788 68 D CB 2.686 43.477 40.800 -0.015 0.000 1.324 68 D HN -0.325 nan 8.370 nan 0.000 0.424 69 V N 1.923 121.801 119.914 -0.059 0.000 2.569 69 V HA 0.505 4.625 4.120 0.000 0.000 0.301 69 V C -0.281 175.838 176.094 0.042 0.000 1.044 69 V CA -0.588 61.689 62.300 -0.038 0.000 0.874 69 V CB 1.581 33.372 31.823 -0.054 0.000 1.002 69 V HN 0.430 nan 8.190 nan 0.000 0.424 70 I N 4.426 125.052 120.570 0.093 0.000 2.359 70 I HA 0.406 4.576 4.170 0.000 0.000 0.284 70 I C -0.212 176.049 176.117 0.239 0.000 1.018 70 I CA -0.223 61.166 61.300 0.148 0.000 1.173 70 I CB 0.866 38.933 38.000 0.112 0.000 1.326 70 I HN 0.683 nan 8.210 nan 0.000 0.462 71 H N 5.581 124.698 119.070 0.077 0.000 2.718 71 H HA 0.413 4.970 4.556 0.000 0.000 0.295 71 H C -0.792 174.571 175.328 0.059 0.000 1.051 71 H CA -0.307 55.778 56.048 0.062 0.000 1.260 71 H CB 1.023 30.806 29.762 0.036 0.000 1.403 71 H HN 0.481 nan 8.280 nan 0.000 0.488 72 T N 2.277 116.874 114.554 0.072 0.000 2.948 72 T HA -0.021 4.329 4.350 0.000 0.000 0.285 72 T C 1.407 176.046 174.700 -0.101 0.000 1.019 72 T CA -0.681 61.408 62.100 -0.018 0.000 1.013 72 T CB 1.693 70.622 68.868 0.100 0.000 1.117 72 T HN 0.809 nan 8.240 nan 0.000 0.533 73 E N 1.047 121.201 120.200 -0.077 0.000 2.150 73 E HA -0.161 4.189 4.350 0.000 0.000 0.193 73 E C 1.088 177.680 176.600 -0.012 0.000 0.985 73 E CA 1.730 58.089 56.400 -0.069 0.000 0.814 73 E CB -0.091 29.579 29.700 -0.049 0.000 0.752 73 E HN 0.726 nan 8.360 nan 0.000 0.466 74 N N -0.162 118.547 118.700 0.015 0.000 2.333 74 N HA 0.047 4.787 4.740 0.000 0.000 0.183 74 N C 0.325 175.859 175.510 0.040 0.000 1.030 74 N CA 0.204 53.273 53.050 0.031 0.000 0.867 74 N CB 0.158 38.668 38.487 0.038 0.000 1.027 74 N HN -0.123 nan 8.380 nan 0.000 0.435 75 K N -0.254 120.180 120.400 0.057 0.000 2.400 75 K HA 0.550 4.870 4.320 0.000 0.000 0.246 75 K C -1.831 174.813 176.600 0.074 0.000 0.995 75 K CA -0.850 55.442 56.287 0.010 0.000 0.840 75 K CB 2.594 35.041 32.500 -0.087 0.000 1.293 75 K HN -0.067 nan 8.250 nan 0.000 0.445 76 L N 1.497 122.702 121.223 -0.031 0.000 2.385 76 L HA 0.481 4.821 4.340 0.000 0.000 0.273 76 L C -1.937 174.859 176.870 -0.122 0.000 0.990 76 L CA -0.290 54.577 54.840 0.045 0.000 0.821 76 L CB 1.150 43.239 42.059 0.050 0.000 1.279 76 L HN 0.525 nan 8.230 nan 0.000 0.412 77 Y N 5.198 125.515 120.300 0.029 0.000 2.331 77 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 77 Y C -0.563 175.291 175.900 -0.077 0.000 0.960 77 Y CA -0.716 57.375 58.100 -0.015 0.000 1.130 77 Y CB 1.752 40.183 38.460 -0.048 0.000 1.164 77 Y HN 0.336 nan 8.280 nan 0.000 0.458 78 L N 5.040 126.281 121.223 0.030 0.000 2.264 78 L HA 0.473 4.813 4.340 0.000 0.000 0.289 78 L C -0.612 176.119 176.870 -0.231 0.000 1.044 78 L CA -0.992 53.737 54.840 -0.184 0.000 0.807 78 L CB 0.953 42.856 42.059 -0.261 0.000 1.192 78 L HN 0.328 nan 8.230 nan 0.000 0.425 79 V N 4.411 124.128 119.914 -0.328 0.000 2.383 79 V HA 0.400 4.520 4.120 0.000 0.000 0.275 79 V C -0.231 175.681 176.094 -0.303 0.000 1.036 79 V CA -0.143 62.004 62.300 -0.255 0.000 0.889 79 V CB 0.947 32.630 31.823 -0.233 0.000 0.985 79 V HN 0.405 nan 8.190 nan 0.000 0.459 80 F N 2.111 122.051 119.950 -0.018 0.000 2.577 80 F HA 0.455 4.982 4.527 0.000 0.000 0.318 80 F C 0.644 176.466 175.800 0.036 0.000 1.065 80 F CA -1.101 56.901 58.000 0.004 0.000 0.929 80 F CB 1.518 40.518 39.000 0.000 0.000 1.237 80 F HN 0.631 nan 8.300 nan 0.000 0.468 81 E N 1.115 121.462 120.200 0.246 0.000 2.481 81 E HA -0.051 4.299 4.350 0.000 0.000 0.263 81 E C -1.130 175.576 176.600 0.177 0.000 0.992 81 E CA -0.132 56.371 56.400 0.171 0.000 0.938 81 E CB 0.551 30.315 29.700 0.108 0.000 0.933 81 E HN 0.442 nan 8.360 nan 0.000 0.453 82 F N 3.398 123.348 119.950 0.000 0.000 2.420 82 F HA 0.353 4.880 4.527 0.000 0.000 0.352 82 F C -1.058 174.650 175.800 -0.154 0.000 1.108 82 F CA -0.760 57.196 58.000 -0.074 0.000 1.162 82 F CB 0.517 39.456 39.000 -0.103 0.000 1.118 82 F HN 0.399 nan 8.300 nan 0.000 0.510 83 L N 6.394 127.098 121.223 -0.865 0.000 2.331 83 L HA 0.320 4.660 4.340 0.000 0.000 0.275 83 L C 1.250 177.453 176.870 -1.111 0.000 1.022 83 L CA -0.482 53.932 54.840 -0.711 0.000 0.812 83 L CB 1.558 43.405 42.059 -0.354 0.000 1.257 83 L HN 0.629 nan 8.230 nan 0.000 0.435 84 H N 0.679 119.432 119.070 -0.528 0.000 2.470 84 H HA 0.066 4.622 4.556 0.000 0.000 0.289 84 H C 0.225 175.437 175.328 -0.193 0.000 1.033 84 H CA 0.535 56.391 56.048 -0.319 0.000 1.331 84 H CB 0.848 30.562 29.762 -0.081 0.000 1.414 84 H HN 0.574 nan 8.280 nan 0.000 0.545 85 Q N 1.141 120.898 119.800 -0.072 0.000 2.738 85 Q HA 0.161 4.501 4.340 0.000 0.000 0.301 85 Q C -2.001 173.954 176.000 -0.075 0.000 0.901 85 Q CA -0.885 54.898 55.803 -0.034 0.000 0.756 85 Q CB 1.941 30.717 28.738 0.063 0.000 1.463 85 Q HN 0.169 nan 8.270 nan 0.000 0.432 86 D N 0.587 120.962 120.400 -0.042 0.000 2.268 86 D HA 0.218 4.858 4.640 0.000 0.000 0.249 86 D C 0.573 176.874 176.300 0.002 0.000 1.008 86 D CA -0.720 53.244 54.000 -0.059 0.000 0.939 86 D CB 1.116 41.879 40.800 -0.061 0.000 1.170 86 D HN 0.526 nan 8.370 nan 0.000 0.468 87 L N 1.042 122.244 121.223 -0.034 0.000 2.083 87 L HA -0.051 4.289 4.340 0.000 0.000 0.209 87 L C 2.092 179.043 176.870 0.135 0.000 1.083 87 L CA 1.819 56.682 54.840 0.039 0.000 0.752 87 L CB -0.689 41.342 42.059 -0.048 0.000 0.899 87 L HN 0.663 nan 8.230 nan 0.000 0.433 88 K N -0.311 120.132 120.400 0.072 0.000 2.009 88 K HA -0.237 4.083 4.320 0.000 0.000 0.210 88 K C 2.120 178.782 176.600 0.102 0.000 1.049 88 K CA 1.925 58.264 56.287 0.088 0.000 0.929 88 K CB -0.095 32.440 32.500 0.057 0.000 0.714 88 K HN 0.323 nan 8.250 nan 0.000 0.440 89 K N -0.391 120.066 120.400 0.095 0.000 2.097 89 K HA -0.169 4.152 4.320 0.000 0.000 0.206 89 K C 2.034 178.721 176.600 0.146 0.000 1.049 89 K CA 1.474 57.820 56.287 0.099 0.000 0.933 89 K CB -0.251 32.300 32.500 0.085 0.000 0.717 89 K HN 0.172 nan 8.250 nan 0.000 0.442 90 F N 1.443 121.421 119.950 0.047 0.000 2.146 90 F HA -0.093 4.434 4.527 0.000 0.000 0.298 90 F C 2.074 177.922 175.800 0.081 0.000 1.096 90 F CA 1.308 59.354 58.000 0.077 0.000 1.275 90 F CB -0.047 39.012 39.000 0.099 0.000 1.008 90 F HN -0.110 nan 8.300 nan 0.000 0.480 91 M N -0.048 119.623 119.600 0.118 0.000 2.132 91 M HA -0.194 4.286 4.480 0.000 0.000 0.263 91 M C 1.833 178.103 176.300 -0.050 0.000 1.065 91 M CA 1.576 56.883 55.300 0.013 0.000 1.122 91 M CB -0.510 32.151 32.600 0.102 0.000 1.365 91 M HN 0.023 nan 8.290 nan 0.000 0.411 92 D N 0.726 121.125 120.400 -0.001 0.000 2.087 92 D HA -0.156 4.484 4.640 0.000 0.000 0.192 92 D C 1.952 178.224 176.300 -0.047 0.000 0.993 92 D CA 1.917 55.913 54.000 -0.006 0.000 0.828 92 D CB -0.361 40.453 40.800 0.023 0.000 0.968 92 D HN 0.350 nan 8.370 nan 0.000 0.448 93 A N 0.274 123.056 122.820 -0.063 0.000 2.131 93 A HA -0.121 4.199 4.320 0.000 0.000 0.220 93 A C 2.195 179.681 177.584 -0.164 0.000 1.158 93 A CA 1.558 53.545 52.037 -0.083 0.000 0.665 93 A CB -0.193 18.776 19.000 -0.052 0.000 0.795 93 A HN 0.164 nan 8.150 nan 0.000 0.460 94 S N -0.963 114.580 115.700 -0.262 0.000 2.540 94 S HA 0.349 4.819 4.470 0.000 0.000 0.218 94 S C 1.677 176.192 174.600 -0.142 0.000 0.977 94 S CA 0.320 58.360 58.200 -0.266 0.000 0.918 94 S CB 0.264 63.219 63.200 -0.407 0.000 0.806 94 S HN 0.727 nan 8.310 nan 0.000 0.496 95 A N 1.069 123.831 122.820 -0.096 0.000 2.248 95 A HA 0.191 4.511 4.320 0.000 0.000 0.210 95 A C 1.653 179.206 177.584 -0.050 0.000 1.174 95 A CA 0.688 52.689 52.037 -0.060 0.000 0.750 95 A CB -0.519 18.458 19.000 -0.038 0.000 0.780 95 A HN 0.488 nan 8.150 nan 0.000 0.478 96 L N -2.034 119.158 121.223 -0.053 0.000 2.316 96 L HA 0.020 4.360 4.340 0.000 0.000 0.207 96 L C 2.426 179.269 176.870 -0.045 0.000 1.070 96 L CA 1.317 56.132 54.840 -0.041 0.000 0.820 96 L CB -0.430 41.610 42.059 -0.032 0.000 0.992 96 L HN 0.236 nan 8.230 nan 0.000 0.466 97 T N -0.794 113.725 114.554 -0.058 0.000 3.010 97 T HA 0.337 4.688 4.350 0.000 0.000 0.252 97 T C 0.853 175.519 174.700 -0.057 0.000 1.047 97 T CA 0.688 62.753 62.100 -0.057 0.000 1.140 97 T CB 0.173 68.998 68.868 -0.072 0.000 0.885 97 T HN 0.466 nan 8.240 nan 0.000 0.464 98 G N 1.269 110.026 108.800 -0.072 0.000 2.663 98 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 98 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 98 G C -0.810 174.062 174.900 -0.047 0.000 1.246 98 G CA -1.051 44.018 45.100 -0.051 0.000 0.795 98 G HN 0.434 nan 8.290 nan 0.000 0.627 99 I N 3.037 123.607 120.570 -0.001 0.000 2.325 99 I HA 0.287 4.457 4.170 0.000 0.000 0.291 99 I C -1.227 174.917 176.117 0.045 0.000 1.019 99 I CA -1.801 59.531 61.300 0.053 0.000 1.302 99 I CB 1.340 39.439 38.000 0.165 0.000 1.401 99 I HN 0.370 nan 8.210 nan 0.000 0.485 100 P HA -0.050 nan 4.420 nan 0.000 0.264 100 P C 0.961 178.270 177.300 0.015 0.000 1.183 100 P CA -0.027 63.077 63.100 0.007 0.000 0.763 100 P CB 1.392 33.085 31.700 -0.012 0.000 0.807 101 L N 4.231 125.467 121.223 0.022 0.000 2.021 101 L HA -0.180 4.160 4.340 0.000 0.000 0.215 101 L C -0.621 176.247 176.870 -0.003 0.000 1.074 101 L CA 2.568 57.434 54.840 0.042 0.000 0.760 101 L CB -1.769 40.316 42.059 0.043 0.000 0.889 101 L HN 0.353 nan 8.230 nan 0.000 0.433 102 P HA -0.189 nan 4.420 nan 0.000 0.218 102 P C 1.600 178.833 177.300 -0.111 0.000 1.148 102 P CA 1.079 64.126 63.100 -0.088 0.000 0.822 102 P CB 0.035 31.685 31.700 -0.083 0.000 0.784 103 L N -1.004 120.135 121.223 -0.139 0.000 2.109 103 L HA -0.058 4.282 4.340 0.000 0.000 0.207 103 L C 2.137 178.810 176.870 -0.329 0.000 1.086 103 L CA 1.527 56.179 54.840 -0.314 0.000 0.760 103 L CB -1.014 40.868 42.059 -0.295 0.000 0.910 103 L HN -0.135 nan 8.230 nan 0.000 0.437 104 I N -0.375 120.158 120.570 -0.061 0.000 2.127 104 I HA -0.348 3.822 4.170 0.000 0.000 0.241 104 I C 2.565 178.785 176.117 0.172 0.000 1.075 104 I CA 1.780 63.158 61.300 0.130 0.000 1.334 104 I CB -0.454 37.695 38.000 0.248 0.000 1.040 104 I HN 0.303 nan 8.210 nan 0.000 0.405 105 K N 0.596 121.065 120.400 0.115 0.000 2.057 105 K HA -0.216 4.104 4.320 0.000 0.000 0.207 105 K C 2.374 179.105 176.600 0.218 0.000 1.049 105 K CA 1.865 58.229 56.287 0.127 0.000 0.931 105 K CB -0.123 32.233 32.500 -0.242 0.000 0.714 105 K HN 0.170 nan 8.250 nan 0.000 0.440 106 S N -0.365 115.379 115.700 0.073 0.000 2.356 106 S HA -0.175 4.295 4.470 0.000 0.000 0.223 106 S C 1.959 176.703 174.600 0.241 0.000 1.032 106 S CA 1.047 59.311 58.200 0.107 0.000 1.005 106 S CB -0.433 62.755 63.200 -0.020 0.000 0.867 106 S HN 0.396 nan 8.310 nan 0.000 0.449 107 Y N 1.204 121.554 120.300 0.083 0.000 2.128 107 Y HA -0.037 4.513 4.550 0.000 0.000 0.284 107 Y C 2.406 178.342 175.900 0.060 0.000 1.154 107 Y CA 0.794 58.922 58.100 0.046 0.000 1.149 107 Y CB -1.382 37.095 38.460 0.029 0.000 0.976 107 Y HN 0.323 nan 8.280 nan 0.000 0.505 108 L N -0.849 120.542 121.223 0.280 0.000 2.083 108 L HA -0.209 4.131 4.340 0.000 0.000 0.209 108 L C 2.208 179.160 176.870 0.138 0.000 1.083 108 L CA 1.448 56.396 54.840 0.179 0.000 0.752 108 L CB -1.185 40.942 42.059 0.113 0.000 0.899 108 L HN 0.113 nan 8.230 nan 0.000 0.433 109 F N 0.257 120.174 119.950 -0.055 0.000 2.075 109 F HA -0.247 4.280 4.527 0.000 0.000 0.297 109 F C 2.531 178.200 175.800 -0.219 0.000 1.113 109 F CA 1.995 59.727 58.000 -0.447 0.000 1.218 109 F CB -0.433 38.288 39.000 -0.465 0.000 0.984 109 F HN 0.215 nan 8.300 nan 0.000 0.472 110 Q N 0.057 119.848 119.800 -0.015 0.000 2.061 110 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 110 Q C 2.352 178.295 176.000 -0.095 0.000 0.984 110 Q CA 2.167 57.938 55.803 -0.052 0.000 0.846 110 Q CB -0.481 28.287 28.738 0.051 0.000 0.902 110 Q HN 0.460 nan 8.270 nan 0.000 0.421 111 L N 0.226 121.407 121.223 -0.070 0.000 2.046 111 L HA -0.220 4.121 4.340 0.000 0.000 0.208 111 L C 2.335 179.123 176.870 -0.135 0.000 1.077 111 L CA 0.955 55.736 54.840 -0.097 0.000 0.747 111 L CB -0.431 41.584 42.059 -0.073 0.000 0.896 111 L HN 0.249 nan 8.230 nan 0.000 0.432 112 L N -0.829 120.297 121.223 -0.162 0.000 2.083 112 L HA -0.236 4.104 4.340 0.000 0.000 0.209 112 L C 2.714 179.443 176.870 -0.234 0.000 1.083 112 L CA 1.231 55.959 54.840 -0.187 0.000 0.752 112 L CB -0.451 41.482 42.059 -0.210 0.000 0.899 112 L HN 0.337 nan 8.230 nan 0.000 0.433 113 Q N -0.445 119.174 119.800 -0.303 0.000 2.050 113 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 113 Q C 2.348 178.184 176.000 -0.273 0.000 0.980 113 Q CA 1.477 57.135 55.803 -0.242 0.000 0.840 113 Q CB -0.432 28.209 28.738 -0.161 0.000 0.898 113 Q HN 0.607 nan 8.270 nan 0.000 0.424 114 G N 0.986 109.642 108.800 -0.241 0.000 2.421 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 114 G C 1.357 176.137 174.900 -0.201 0.000 1.171 114 G CA 0.586 45.498 45.100 -0.312 0.000 0.775 114 G HN 0.197 nan 8.290 nan 0.000 0.543 115 L N 1.385 122.495 121.223 -0.189 0.000 2.017 115 L HA 0.148 4.488 4.340 0.000 0.000 0.208 115 L C 3.143 179.819 176.870 -0.323 0.000 1.073 115 L CA 2.038 56.711 54.840 -0.278 0.000 0.745 115 L CB -0.797 41.096 42.059 -0.277 0.000 0.894 115 L HN 0.254 nan 8.230 nan 0.000 0.432 116 A N -1.324 121.395 122.820 -0.168 0.000 1.940 116 A HA -0.287 4.034 4.320 0.000 0.000 0.219 116 A C 2.286 179.890 177.584 0.034 0.000 1.176 116 A CA 1.906 53.918 52.037 -0.042 0.000 0.631 116 A CB -1.119 17.872 19.000 -0.013 0.000 0.814 116 A HN 0.512 nan 8.150 nan 0.000 0.446 117 F N 0.183 120.043 119.950 -0.151 0.000 2.146 117 F HA -0.211 4.316 4.527 0.000 0.000 0.298 117 F C 2.513 178.371 175.800 0.096 0.000 1.096 117 F CA 1.618 59.580 58.000 -0.063 0.000 1.275 117 F CB -0.494 38.255 39.000 -0.419 0.000 1.008 117 F HN 0.312 nan 8.300 nan 0.000 0.480 118 C N 0.093 119.506 119.300 0.189 0.000 2.413 118 C HA -0.236 4.224 4.460 0.000 0.000 0.277 118 C C 2.726 177.901 174.990 0.309 0.000 1.228 118 C CA 1.392 60.551 59.018 0.235 0.000 1.731 118 C CB -1.559 26.324 27.740 0.239 0.000 2.042 118 C HN 0.510 nan 8.230 nan 0.000 0.468 119 H N 0.292 119.492 119.070 0.215 0.000 2.387 119 H HA -0.046 4.511 4.556 0.000 0.000 0.299 119 H C 2.464 177.881 175.328 0.148 0.000 1.090 119 H CA 1.595 57.808 56.048 0.275 0.000 1.332 119 H CB -0.735 29.158 29.762 0.219 0.000 1.386 119 H HN 0.367 nan 8.280 nan 0.000 0.516 120 S N -0.073 115.711 115.700 0.141 0.000 2.515 120 S HA -0.077 4.393 4.470 0.000 0.000 0.231 120 S C 0.603 174.981 174.600 -0.371 0.000 0.987 120 S CA 0.525 58.666 58.200 -0.098 0.000 0.936 120 S CB -0.116 62.973 63.200 -0.185 0.000 0.766 120 S HN 0.563 nan 8.310 nan 0.000 0.528 121 H N 0.624 119.574 119.070 -0.199 0.000 2.488 121 H HA 0.267 4.823 4.556 0.000 0.000 0.294 121 H C 0.394 175.606 175.328 -0.193 0.000 1.088 121 H CA -0.280 55.635 56.048 -0.222 0.000 1.086 121 H CB 0.081 29.686 29.762 -0.262 0.000 1.569 121 H HN 0.191 nan 8.280 nan 0.000 0.548 122 R N -1.409 118.942 120.500 -0.249 0.000 3.416 122 R HA -0.148 4.192 4.340 0.000 0.000 0.263 122 R C -1.673 174.435 176.300 -0.319 0.000 1.053 122 R CA 0.399 56.042 56.100 -0.761 0.000 0.705 122 R CB -3.303 26.494 30.300 -0.839 0.000 1.124 122 R HN 0.138 nan 8.270 nan 0.000 0.444 123 V N 1.127 121.177 119.914 0.227 0.000 2.487 123 V HA 0.493 4.613 4.120 0.000 0.000 0.298 123 V C 0.565 177.028 176.094 0.615 0.000 1.028 123 V CA -0.903 61.628 62.300 0.385 0.000 0.860 123 V CB 1.923 33.944 31.823 0.330 0.000 0.991 123 V HN 0.321 nan 8.190 nan 0.000 0.427 124 L N 4.161 125.680 121.223 0.494 0.000 2.289 124 L HA 0.448 4.789 4.340 0.000 0.000 0.285 124 L C 1.346 178.373 176.870 0.261 0.000 1.049 124 L CA -0.534 54.519 54.840 0.355 0.000 0.804 124 L CB 1.092 43.269 42.059 0.197 0.000 1.195 124 L HN 0.772 nan 8.230 nan 0.000 0.428 125 H N 4.580 123.731 119.070 0.134 0.000 2.329 125 H HA 0.045 4.601 4.556 0.000 0.000 0.306 125 H C 0.749 176.030 175.328 -0.078 0.000 1.062 125 H CA 1.303 57.294 56.048 -0.094 0.000 1.364 125 H CB 0.562 30.172 29.762 -0.253 0.000 1.409 125 H HN 0.622 nan 8.280 nan 0.000 0.519 126 R N -0.338 120.268 120.500 0.176 0.000 3.954 126 R HA -0.169 4.171 4.340 0.000 0.000 0.422 126 R C -0.619 175.742 176.300 0.103 0.000 1.091 126 R CA 1.069 57.226 56.100 0.094 0.000 1.168 126 R CB -1.595 28.729 30.300 0.040 0.000 1.752 126 R HN 0.339 nan 8.270 nan 0.000 0.547 127 D N 0.139 120.705 120.400 0.278 0.000 2.996 127 D HA 0.217 4.858 4.640 0.000 0.000 0.343 127 D C -0.574 175.774 176.300 0.080 0.000 1.574 127 D CA -0.190 53.903 54.000 0.155 0.000 0.773 127 D CB 0.374 41.215 40.800 0.069 0.000 1.241 127 D HN 0.094 nan 8.370 nan 0.000 0.469 128 L N 1.831 123.030 121.223 -0.040 0.000 2.462 128 L HA 0.279 4.620 4.340 0.000 0.000 0.272 128 L C 0.577 177.241 176.870 -0.343 0.000 1.166 128 L CA 0.540 55.207 54.840 -0.288 0.000 0.880 128 L CB 0.297 42.187 42.059 -0.282 0.000 1.142 128 L HN 0.079 nan 8.230 nan 0.000 0.473 129 K N 2.124 122.262 120.400 -0.435 0.000 2.607 129 K HA 0.411 4.732 4.320 0.000 0.000 0.287 129 K C -2.833 173.523 176.600 -0.407 0.000 0.996 129 K CA -1.553 54.294 56.287 -0.734 0.000 0.876 129 K CB 1.338 33.429 32.500 -0.683 0.000 1.496 129 K HN -0.111 nan 8.250 nan 0.000 0.415 130 P HA -0.222 nan 4.420 nan 0.000 0.218 130 P C 0.768 178.000 177.300 -0.112 0.000 1.148 130 P CA 1.251 64.268 63.100 -0.139 0.000 0.822 130 P CB 0.146 31.835 31.700 -0.018 0.000 0.784 131 Q N -1.495 118.239 119.800 -0.110 0.000 2.436 131 Q HA -0.020 4.320 4.340 0.000 0.000 0.209 131 Q C 0.633 176.564 176.000 -0.114 0.000 0.965 131 Q CA 1.155 56.904 55.803 -0.089 0.000 0.910 131 Q CB -0.904 27.794 28.738 -0.068 0.000 0.980 131 Q HN 0.295 nan 8.270 nan 0.000 0.491 132 N N 0.453 119.068 118.700 -0.142 0.000 2.230 132 N HA 0.244 4.984 4.740 0.000 0.000 0.202 132 N C -0.556 174.853 175.510 -0.168 0.000 1.119 132 N CA 0.109 53.077 53.050 -0.137 0.000 0.851 132 N CB 0.676 39.093 38.487 -0.117 0.000 0.990 132 N HN 0.209 nan 8.380 nan 0.000 0.497 133 L N 1.416 122.531 121.223 -0.180 0.000 2.294 133 L HA 0.474 4.814 4.340 0.000 0.000 0.283 133 L C -0.525 176.222 176.870 -0.204 0.000 1.015 133 L CA -0.426 54.294 54.840 -0.200 0.000 0.831 133 L CB 1.414 43.343 42.059 -0.217 0.000 1.217 133 L HN -0.232 nan 8.230 nan 0.000 0.420 134 L N 5.186 126.286 121.223 -0.204 0.000 2.317 134 L HA 0.629 4.969 4.340 0.000 0.000 0.281 134 L C -0.016 176.714 176.870 -0.234 0.000 1.024 134 L CA -0.723 53.993 54.840 -0.206 0.000 0.810 134 L CB 1.968 43.907 42.059 -0.200 0.000 1.240 134 L HN 0.571 nan 8.230 nan 0.000 0.427 135 I N -0.009 120.423 120.570 -0.230 0.000 2.750 135 I HA 0.632 4.802 4.170 0.000 0.000 0.308 135 I C -0.627 175.437 176.117 -0.088 0.000 1.016 135 I CA -0.693 60.468 61.300 -0.232 0.000 1.098 135 I CB 1.951 39.739 38.000 -0.354 0.000 1.279 135 I HN 0.620 nan 8.210 nan 0.000 0.454 136 N N 0.502 119.174 118.700 -0.046 0.000 2.890 136 N HA 0.324 5.064 4.740 0.000 0.000 0.317 136 N C 0.343 175.755 175.510 -0.162 0.000 1.355 136 N CA -0.251 52.819 53.050 0.034 0.000 0.803 136 N CB 0.726 39.304 38.487 0.152 0.000 1.465 136 N HN 0.726 nan 8.380 nan 0.000 0.591 137 T N -3.782 110.533 114.554 -0.398 0.000 3.148 137 T HA 0.147 4.497 4.350 0.000 0.000 0.253 137 T C 0.232 174.865 174.700 -0.111 0.000 1.134 137 T CA 0.443 62.390 62.100 -0.256 0.000 1.051 137 T CB -0.486 68.200 68.868 -0.303 0.000 0.959 137 T HN 0.626 nan 8.240 nan 0.000 0.525 138 E N 0.599 120.759 120.200 -0.067 0.000 2.476 138 E HA 0.369 4.719 4.350 0.000 0.000 0.196 138 E C 1.367 177.966 176.600 -0.002 0.000 1.029 138 E CA 0.008 56.394 56.400 -0.023 0.000 0.896 138 E CB 0.270 29.966 29.700 -0.008 0.000 1.012 138 E HN 0.613 nan 8.360 nan 0.000 0.475 139 G N 1.443 110.251 108.800 0.013 0.000 2.175 139 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 139 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 139 G C 0.429 175.409 174.900 0.133 0.000 0.982 139 G CA -0.029 45.111 45.100 0.068 0.000 0.641 139 G HN 0.455 nan 8.290 nan 0.000 0.527 140 A N -0.383 122.470 122.820 0.055 0.000 2.366 140 A HA 0.785 5.105 4.320 0.000 0.000 0.249 140 A C 0.142 177.695 177.584 -0.052 0.000 1.084 140 A CA 0.535 52.586 52.037 0.024 0.000 0.794 140 A CB 0.754 19.747 19.000 -0.012 0.000 1.034 140 A HN 1.457 nan 8.150 nan 0.000 0.491 141 I N 0.133 120.631 120.570 -0.120 0.000 2.607 141 I HA 0.497 4.667 4.170 0.000 0.000 0.290 141 I C -1.084 174.934 176.117 -0.164 0.000 1.129 141 I CA -0.520 60.608 61.300 -0.288 0.000 1.042 141 I CB 1.730 39.378 38.000 -0.586 0.000 1.242 141 I HN 0.710 nan 8.210 nan 0.000 0.421 142 K N 7.681 127.985 120.400 -0.160 0.000 2.468 142 K HA 0.527 4.848 4.320 0.000 0.000 0.252 142 K C -1.297 175.254 176.600 -0.082 0.000 0.932 142 K CA -0.838 55.397 56.287 -0.088 0.000 0.794 142 K CB 2.490 34.955 32.500 -0.059 0.000 1.241 142 K HN 0.500 nan 8.250 nan 0.000 0.428 143 L N 2.246 123.455 121.223 -0.023 0.000 2.490 143 L HA 0.314 4.654 4.340 0.000 0.000 0.274 143 L C 0.321 177.286 176.870 0.157 0.000 1.201 143 L CA 0.120 54.956 54.840 -0.006 0.000 0.869 143 L CB 0.339 42.441 42.059 0.072 0.000 1.123 143 L HN 0.812 nan 8.230 nan 0.000 0.484 144 A N 2.006 124.881 122.820 0.092 0.000 2.552 144 A HA 0.531 4.851 4.320 0.000 0.000 0.288 144 A C -0.592 177.088 177.584 0.160 0.000 1.193 144 A CA -0.438 51.673 52.037 0.124 0.000 0.713 144 A CB 1.260 20.204 19.000 -0.094 0.000 1.305 144 A HN 0.730 nan 8.150 nan 0.000 0.424 145 D N -1.395 119.057 120.400 0.085 0.000 3.508 145 D HA -0.153 4.487 4.640 0.000 0.000 0.232 145 D C -0.699 175.616 176.300 0.026 0.000 1.131 145 D CA 0.671 54.697 54.000 0.044 0.000 1.040 145 D CB -1.045 39.739 40.800 -0.028 0.000 0.879 145 D HN 0.439 nan 8.370 nan 0.000 0.407 146 F N 0.280 120.205 119.950 -0.041 0.000 2.663 146 F HA 0.314 4.841 4.527 0.000 0.000 0.299 146 F C 2.290 178.070 175.800 -0.033 0.000 1.143 146 F CA 0.343 58.266 58.000 -0.129 0.000 1.387 146 F CB 0.398 39.396 39.000 -0.003 0.000 1.019 146 F HN 0.368 nan 8.300 nan 0.000 0.523 147 G N -0.351 108.552 108.800 0.171 0.000 2.470 147 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 147 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 147 G C 1.389 176.330 174.900 0.069 0.000 1.121 147 G CA 0.597 45.853 45.100 0.260 0.000 0.766 147 G HN 0.226 nan 8.290 nan 0.000 0.553 148 L N 0.230 121.423 121.223 -0.049 0.000 2.808 148 L HA 0.496 4.836 4.340 0.000 0.000 0.246 148 L C 1.480 178.299 176.870 -0.084 0.000 1.153 148 L CA -0.561 54.243 54.840 -0.060 0.000 0.956 148 L CB -0.430 41.589 42.059 -0.067 0.000 1.270 148 L HN 0.204 nan 8.230 nan 0.000 0.528 149 A N 1.201 123.957 122.820 -0.107 0.000 2.313 149 A HA 0.603 4.923 4.320 0.000 0.000 0.261 149 A C 0.429 178.031 177.584 0.030 0.000 1.090 149 A CA -0.141 51.865 52.037 -0.052 0.000 0.807 149 A CB 0.513 19.558 19.000 0.075 0.000 1.055 149 A HN 0.457 nan 8.150 nan 0.000 0.492 150 R N -0.888 119.647 120.500 0.058 0.000 2.692 150 R HA 0.672 5.012 4.340 0.000 0.000 0.269 150 R C -0.868 175.458 176.300 0.043 0.000 1.030 150 R CA -0.052 56.054 56.100 0.010 0.000 0.882 150 R CB 1.047 31.295 30.300 -0.088 0.000 1.250 150 R HN 1.151 nan 8.270 nan 0.000 0.465 151 A N 2.097 124.911 122.820 -0.011 0.000 2.363 151 A HA 0.599 4.919 4.320 0.000 0.000 0.270 151 A C -0.514 177.043 177.584 -0.045 0.000 1.121 151 A CA -0.587 51.441 52.037 -0.014 0.000 0.800 151 A CB -0.162 18.812 19.000 -0.044 0.000 1.052 151 A HN 0.593 nan 8.150 nan 0.000 0.493 152 F N 0.989 120.877 119.950 -0.103 0.000 2.572 152 F HA 0.906 5.433 4.527 0.000 0.000 0.342 152 F C 0.435 176.256 175.800 0.034 0.000 1.064 152 F CA -0.789 57.160 58.000 -0.085 0.000 1.008 152 F CB 0.949 39.946 39.000 -0.005 0.000 1.303 152 F HN 0.679 nan 8.300 nan 0.000 0.492 153 G N -0.176 108.824 108.800 0.332 0.000 2.600 153 G HA2 0.604 4.564 3.960 0.000 0.000 0.303 153 G HA3 0.604 4.564 3.960 0.000 0.000 0.303 153 G C -2.017 173.000 174.900 0.196 0.000 1.253 153 G CA -1.090 44.087 45.100 0.129 0.000 0.974 153 G HN 0.658 nan 8.290 nan 0.000 0.483 154 V N 2.369 122.329 119.914 0.076 0.000 2.435 154 V HA 0.439 4.559 4.120 0.000 0.000 0.290 154 V C -1.122 174.981 176.094 0.016 0.000 1.030 154 V CA -1.047 61.296 62.300 0.072 0.000 0.881 154 V CB 1.200 33.045 31.823 0.037 0.000 0.983 154 V HN 0.896 nan 8.190 nan 0.000 0.445 155 P HA 0.045 nan 4.420 nan 0.000 0.269 155 P C -0.203 177.057 177.300 -0.067 0.000 1.200 155 P CA 0.077 63.146 63.100 -0.053 0.000 0.779 155 P CB 0.467 32.087 31.700 -0.132 0.000 0.841 156 V N -0.072 119.781 119.914 -0.101 0.000 2.963 156 V HA 0.267 4.387 4.120 0.000 0.000 0.306 156 V C 0.783 176.647 176.094 -0.385 0.000 1.077 156 V CA -0.391 61.848 62.300 -0.101 0.000 1.124 156 V CB -0.037 31.717 31.823 -0.115 0.000 0.987 156 V HN 0.586 nan 8.190 nan 0.000 0.487 157 R N 1.502 121.757 120.500 -0.408 0.000 2.719 157 R HA 0.499 4.839 4.340 0.000 0.000 0.233 157 R C -0.074 175.891 176.300 -0.559 0.000 1.257 157 R CA -0.724 55.181 56.100 -0.326 0.000 1.109 157 R CB 0.477 30.677 30.300 -0.167 0.000 1.447 157 R HN 0.776 nan 8.270 nan 0.000 0.537 158 T N 1.761 116.186 114.554 -0.215 0.000 2.867 158 T HA 0.122 4.472 4.350 0.000 0.000 0.297 158 T C -0.677 173.768 174.700 -0.425 0.000 0.989 158 T CA 0.669 62.590 62.100 -0.300 0.000 1.159 158 T CB -0.112 68.680 68.868 -0.126 0.000 0.928 158 T HN 0.193 nan 8.240 nan 0.000 0.538 162 E N 2.258 122.446 120.200 -0.020 0.000 1.892 162 E HA 0.378 4.728 4.350 0.000 0.000 0.271 162 E C -0.900 175.663 176.600 -0.062 0.000 1.146 162 E CA 0.015 56.373 56.400 -0.070 0.000 1.096 162 E CB 1.404 31.113 29.700 0.016 0.000 1.155 162 E HN 0.082 nan 8.360 nan 0.000 0.458 163 V N 1.504 121.332 119.914 -0.142 0.000 2.925 163 V HA 0.455 4.575 4.120 0.000 0.000 0.311 163 V C -0.974 175.048 176.094 -0.120 0.000 1.104 163 V CA -0.965 61.273 62.300 -0.104 0.000 0.954 163 V CB 2.172 33.927 31.823 -0.113 0.000 1.022 163 V HN 0.287 nan 8.190 nan 0.000 0.427 164 V N 3.183 123.067 119.914 -0.050 0.000 3.401 164 V HA -0.158 3.962 4.120 0.000 0.000 0.488 164 V C 0.187 176.302 176.094 0.036 0.000 0.682 164 V CA 0.459 62.765 62.300 0.009 0.000 2.033 164 V CB -1.278 30.551 31.823 0.010 0.000 2.477 164 V HN 1.087 nan 8.190 nan 0.000 0.503 165 T N 5.978 120.584 114.554 0.088 0.000 2.946 165 T HA 0.170 4.520 4.350 0.000 0.000 0.312 165 T C 1.111 175.877 174.700 0.109 0.000 1.066 165 T CA 0.531 62.678 62.100 0.079 0.000 1.138 165 T CB 0.696 69.645 68.868 0.136 0.000 1.014 165 T HN 0.876 nan 8.240 nan 0.000 0.544 166 L N 2.823 124.054 121.223 0.014 0.000 2.043 166 L HA -0.082 4.258 4.340 0.000 0.000 0.212 166 L C 1.803 178.774 176.870 0.170 0.000 1.075 166 L CA 1.875 56.747 54.840 0.054 0.000 0.752 166 L CB -0.575 41.500 42.059 0.027 0.000 0.891 166 L HN 0.741 nan 8.230 nan 0.000 0.432 167 W N -1.240 119.973 121.300 -0.145 0.000 2.525 167 W HA -0.119 4.541 4.660 0.000 0.000 0.259 167 W C 1.723 177.944 176.519 -0.497 0.000 1.253 167 W CA 0.587 57.712 57.345 -0.366 0.000 1.262 167 W CB -0.975 28.100 29.460 -0.642 0.000 1.122 167 W HN 0.285 nan 8.180 nan 0.000 0.607 168 Y N -0.953 119.578 120.300 0.385 0.000 2.481 168 Y HA 0.256 4.806 4.550 0.000 0.000 0.247 168 Y C 1.263 177.392 175.900 0.381 0.000 1.151 168 Y CA -0.775 57.540 58.100 0.359 0.000 1.238 168 Y CB -0.390 38.203 38.460 0.222 0.000 1.179 168 Y HN -0.330 nan 8.280 nan 0.000 0.524 169 R N 1.983 122.662 120.500 0.298 0.000 2.316 169 R HA 0.500 4.840 4.340 0.000 0.000 0.314 169 R C 0.208 176.403 176.300 -0.175 0.000 1.069 169 R CA -0.149 55.999 56.100 0.081 0.000 0.959 169 R CB 0.380 30.673 30.300 -0.011 0.000 0.987 169 R HN 0.215 nan 8.270 nan 0.000 0.446 170 A N 6.396 128.974 122.820 -0.403 0.000 2.466 170 A HA 0.203 4.523 4.320 0.000 0.000 0.238 170 A C -1.596 175.577 177.584 -0.684 0.000 1.074 170 A CA -1.278 50.152 52.037 -1.013 0.000 0.774 170 A CB 0.088 18.775 19.000 -0.522 0.000 1.015 170 A HN 0.705 nan 8.150 nan 0.000 0.498 171 P HA -0.191 nan 4.420 nan 0.000 0.217 171 P C 1.168 178.566 177.300 0.164 0.000 1.150 171 P CA 1.618 64.609 63.100 -0.182 0.000 0.832 171 P CB -0.035 31.697 31.700 0.054 0.000 0.787 172 E N 0.324 120.664 120.200 0.233 0.000 2.265 172 E HA -0.133 4.217 4.350 0.000 0.000 0.196 172 E C 1.945 178.664 176.600 0.200 0.000 0.996 172 E CA 0.991 57.616 56.400 0.377 0.000 0.832 172 E CB -1.037 28.903 29.700 0.401 0.000 0.756 172 E HN 0.297 nan 8.360 nan 0.000 0.491 173 I N 0.871 121.471 120.570 0.049 0.000 2.277 173 I HA -0.181 3.989 4.170 0.000 0.000 0.243 173 I C 2.632 178.817 176.117 0.114 0.000 1.094 173 I CA 0.525 61.842 61.300 0.028 0.000 1.393 173 I CB -0.211 37.664 38.000 -0.208 0.000 1.078 173 I HN -0.015 nan 8.210 nan 0.000 0.417 174 L N 0.353 121.591 121.223 0.025 0.000 2.081 174 L HA -0.221 4.119 4.340 0.000 0.000 0.212 174 L C 2.133 179.079 176.870 0.127 0.000 1.080 174 L CA 1.396 56.263 54.840 0.045 0.000 0.754 174 L CB -0.424 41.608 42.059 -0.045 0.000 0.893 174 L HN 0.292 nan 8.230 nan 0.000 0.433 175 L N -0.566 120.755 121.223 0.163 0.000 2.591 175 L HA 0.157 4.497 4.340 0.000 0.000 0.228 175 L C 1.328 178.270 176.870 0.119 0.000 1.133 175 L CA 0.410 55.351 54.840 0.168 0.000 0.880 175 L CB -0.348 41.820 42.059 0.180 0.000 1.033 175 L HN 0.452 nan 8.230 nan 0.000 0.450 176 G N -0.256 108.635 108.800 0.151 0.000 2.147 176 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 176 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 176 G C 0.365 175.295 174.900 0.051 0.000 1.005 176 G CA 0.091 45.226 45.100 0.059 0.000 0.713 176 G HN 0.368 nan 8.290 nan 0.000 0.515 177 C N 0.066 119.437 119.300 0.118 0.000 2.634 177 C HA 0.387 4.847 4.460 0.000 0.000 0.417 177 C C 2.406 177.403 174.990 0.011 0.000 1.334 177 C CA 0.969 60.030 59.018 0.072 0.000 1.829 177 C CB 0.571 28.412 27.740 0.168 0.000 2.665 177 C HN 0.683 nan 8.230 nan 0.000 0.614 178 K N 2.245 122.544 120.400 -0.167 0.000 2.097 178 K HA -0.077 4.243 4.320 0.000 0.000 0.206 178 K C -0.503 175.846 176.600 -0.418 0.000 1.049 178 K CA 1.497 57.552 56.287 -0.387 0.000 0.933 178 K CB -0.034 32.063 32.500 -0.671 0.000 0.717 178 K HN 0.756 nan 8.250 nan 0.000 0.442 179 Y N 0.383 120.665 120.300 -0.031 0.000 2.331 179 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 179 Y C -0.637 175.275 175.900 0.020 0.000 0.960 179 Y CA -1.668 56.365 58.100 -0.111 0.000 1.130 179 Y CB 1.033 39.438 38.460 -0.092 0.000 1.164 179 Y HN 0.011 nan 8.280 nan 0.000 0.458 180 Y N -0.553 119.844 120.300 0.163 0.000 2.598 180 Y HA 0.909 5.459 4.550 0.000 0.000 0.340 180 Y C -0.189 175.742 175.900 0.053 0.000 1.038 180 Y CA -1.288 56.881 58.100 0.114 0.000 1.100 180 Y CB 1.796 40.319 38.460 0.105 0.000 1.281 180 Y HN 0.492 nan 8.280 nan 0.000 0.488 181 S N -0.911 114.934 115.700 0.242 0.000 3.629 181 S HA 0.244 4.714 4.470 0.000 0.000 0.319 181 S C 1.018 175.538 174.600 -0.133 0.000 1.149 181 S CA 0.005 58.176 58.200 -0.049 0.000 1.099 181 S CB 0.403 63.515 63.200 -0.145 0.000 1.433 181 S HN 1.023 nan 8.310 nan 0.000 0.736 182 T N 0.766 115.071 114.554 -0.416 0.000 2.881 182 T HA 0.042 4.392 4.350 0.000 0.000 0.270 182 T C 1.768 176.378 174.700 -0.149 0.000 1.068 182 T CA 1.518 63.276 62.100 -0.570 0.000 1.131 182 T CB -0.910 67.429 68.868 -0.881 0.000 0.871 182 T HN 0.724 nan 8.240 nan 0.000 0.479 183 A N 1.774 124.576 122.820 -0.029 0.000 2.076 183 A HA 0.043 4.363 4.320 0.000 0.000 0.220 183 A C 2.651 180.324 177.584 0.148 0.000 1.160 183 A CA 1.660 53.748 52.037 0.085 0.000 0.653 183 A CB -1.116 17.931 19.000 0.079 0.000 0.801 183 A HN 0.870 nan 8.150 nan 0.000 0.455 184 V N -2.470 117.511 119.914 0.112 0.000 2.667 184 V HA -0.148 3.972 4.120 0.000 0.000 0.252 184 V C 1.568 177.780 176.094 0.196 0.000 1.065 184 V CA 2.341 64.712 62.300 0.118 0.000 1.083 184 V CB -0.606 31.204 31.823 -0.021 0.000 0.692 184 V HN 0.382 nan 8.190 nan 0.000 0.468 185 D N 0.385 120.911 120.400 0.210 0.000 2.234 185 D HA 0.034 4.674 4.640 0.000 0.000 0.205 185 D C 2.180 178.610 176.300 0.216 0.000 0.962 185 D CA 1.022 55.159 54.000 0.229 0.000 0.855 185 D CB 0.058 41.050 40.800 0.320 0.000 0.951 185 D HN 0.410 nan 8.370 nan 0.000 0.500 186 I N 0.518 121.234 120.570 0.242 0.000 2.252 186 I HA -0.212 3.958 4.170 0.000 0.000 0.245 186 I C 2.379 178.621 176.117 0.209 0.000 1.102 186 I CA 0.753 62.170 61.300 0.196 0.000 1.385 186 I CB -1.009 37.103 38.000 0.188 0.000 1.064 186 I HN 0.276 nan 8.210 nan 0.000 0.414 187 W N 2.142 123.500 121.300 0.096 0.000 2.338 187 W HA -0.242 4.418 4.660 0.000 0.000 0.304 187 W C 2.535 179.145 176.519 0.151 0.000 1.212 187 W CA 1.906 59.315 57.345 0.108 0.000 1.264 187 W CB -0.290 29.219 29.460 0.083 0.000 1.142 187 W HN 0.108 nan 8.180 nan 0.000 0.512 188 S N 1.450 117.380 115.700 0.383 0.000 2.353 188 S HA -0.229 4.241 4.470 0.000 0.000 0.222 188 S C 1.986 176.678 174.600 0.154 0.000 1.035 188 S CA 1.642 60.028 58.200 0.311 0.000 1.025 188 S CB -0.958 62.377 63.200 0.225 0.000 0.902 188 S HN 0.270 nan 8.310 nan 0.000 0.440 189 L N 0.917 122.197 121.223 0.095 0.000 2.131 189 L HA -0.113 4.227 4.340 0.000 0.000 0.210 189 L C 2.659 179.579 176.870 0.084 0.000 1.092 189 L CA 1.307 56.182 54.840 0.059 0.000 0.759 189 L CB -1.131 40.952 42.059 0.039 0.000 0.903 189 L HN 0.469 nan 8.230 nan 0.000 0.435 190 G N -1.078 107.743 108.800 0.034 0.000 2.408 190 G HA2 -0.235 3.726 3.960 0.000 0.000 0.217 190 G HA3 -0.235 3.726 3.960 0.000 0.000 0.217 190 G C 1.595 176.452 174.900 -0.072 0.000 1.150 190 G CA 0.841 45.939 45.100 -0.004 0.000 0.776 190 G HN 0.420 nan 8.290 nan 0.000 0.542 191 C N 0.207 119.440 119.300 -0.112 0.000 2.435 191 C HA 0.123 4.584 4.460 0.000 0.000 0.279 191 C C 2.796 177.838 174.990 0.086 0.000 1.321 191 C CA 0.227 59.211 59.018 -0.057 0.000 1.752 191 C CB -0.905 26.905 27.740 0.117 0.000 1.959 191 C HN 0.459 nan 8.230 nan 0.000 0.500 192 I N 0.068 120.732 120.570 0.158 0.000 2.286 192 I HA -0.157 4.013 4.170 0.000 0.000 0.245 192 I C 2.425 178.657 176.117 0.192 0.000 1.104 192 I CA 1.269 62.663 61.300 0.157 0.000 1.397 192 I CB -0.511 37.531 38.000 0.071 0.000 1.072 192 I HN 0.221 nan 8.210 nan 0.000 0.417 193 F N 2.241 122.192 119.950 0.001 0.000 2.095 193 F HA -0.258 4.269 4.527 0.000 0.000 0.298 193 F C 2.460 178.236 175.800 -0.041 0.000 1.104 193 F CA 1.383 59.383 58.000 -0.001 0.000 1.232 193 F CB -0.969 38.007 39.000 -0.041 0.000 0.987 193 F HN 0.051 nan 8.300 nan 0.000 0.475 194 A N 0.004 122.724 122.820 -0.166 0.000 1.883 194 A HA -0.278 4.042 4.320 0.000 0.000 0.217 194 A C 2.284 179.764 177.584 -0.174 0.000 1.186 194 A CA 1.892 53.734 52.037 -0.325 0.000 0.624 194 A CB -1.140 17.627 19.000 -0.389 0.000 0.822 194 A HN 0.581 nan 8.150 nan 0.000 0.444 195 E N -0.837 119.323 120.200 -0.067 0.000 2.153 195 E HA -0.173 4.177 4.350 0.000 0.000 0.194 195 E C 2.014 178.642 176.600 0.046 0.000 0.988 195 E CA 1.183 57.577 56.400 -0.009 0.000 0.811 195 E CB -0.197 29.552 29.700 0.081 0.000 0.746 195 E HN 0.656 nan 8.360 nan 0.000 0.466 196 M N -0.131 119.537 119.600 0.114 0.000 2.159 196 M HA -0.155 4.325 4.480 0.000 0.000 0.263 196 M C 2.135 178.503 176.300 0.112 0.000 1.063 196 M CA 1.027 56.427 55.300 0.166 0.000 1.110 196 M CB 0.157 32.921 32.600 0.273 0.000 1.374 196 M HN 0.111 nan 8.290 nan 0.000 0.411 197 V N -0.456 119.493 119.914 0.057 0.000 2.302 197 V HA -0.182 3.938 4.120 0.000 0.000 0.243 197 V C 2.469 178.534 176.094 -0.048 0.000 1.036 197 V CA 2.213 64.512 62.300 -0.002 0.000 1.020 197 V CB -1.042 30.717 31.823 -0.106 0.000 0.657 197 V HN 0.599 nan 8.190 nan 0.000 0.453 198 T N -3.121 111.380 114.554 -0.088 0.000 3.067 198 T HA 0.027 4.377 4.350 0.000 0.000 0.257 198 T C 1.227 175.886 174.700 -0.068 0.000 1.105 198 T CA 0.349 62.390 62.100 -0.099 0.000 1.104 198 T CB -0.174 68.603 68.868 -0.151 0.000 0.925 198 T HN 0.374 nan 8.240 nan 0.000 0.498 199 R N 0.822 121.300 120.500 -0.037 0.000 3.875 199 R HA -0.142 4.198 4.340 0.000 0.000 0.321 199 R C -0.690 175.597 176.300 -0.023 0.000 1.196 199 R CA 0.915 57.008 56.100 -0.011 0.000 0.868 199 R CB -1.343 28.949 30.300 -0.012 0.000 1.333 199 R HN 0.710 nan 8.270 nan 0.000 0.522 200 R N -1.039 119.425 120.500 -0.060 0.000 2.725 200 R HA 0.712 5.052 4.340 0.000 0.000 0.277 200 R C -0.688 175.530 176.300 -0.137 0.000 0.987 200 R CA -0.513 55.532 56.100 -0.091 0.000 0.901 200 R CB 1.446 31.666 30.300 -0.133 0.000 1.207 200 R HN 0.067 nan 8.270 nan 0.000 0.463 201 A N 2.151 124.865 122.820 -0.177 0.000 2.511 201 A HA 0.055 4.375 4.320 0.000 0.000 0.242 201 A C 1.010 178.359 177.584 -0.392 0.000 1.069 201 A CA -0.449 51.437 52.037 -0.251 0.000 0.763 201 A CB 0.190 18.932 19.000 -0.431 0.000 1.001 201 A HN 0.790 nan 8.150 nan 0.000 0.498 202 L N 2.174 123.140 121.223 -0.428 0.000 2.046 202 L HA 0.057 4.397 4.340 0.000 0.000 0.208 202 L C 0.179 176.578 176.870 -0.785 0.000 1.077 202 L CA 1.954 56.371 54.840 -0.705 0.000 0.747 202 L CB -0.361 41.133 42.059 -0.941 0.000 0.896 202 L HN 0.610 nan 8.230 nan 0.000 0.432 203 F N 0.873 120.618 119.950 -0.341 0.000 2.622 203 F HA 0.390 4.917 4.527 0.000 0.000 0.338 203 F C -2.132 173.311 175.800 -0.594 0.000 1.334 203 F CA -2.734 55.060 58.000 -0.342 0.000 1.179 203 F CB 0.198 39.103 39.000 -0.157 0.000 1.471 203 F HN 0.015 nan 8.300 nan 0.000 0.576 204 P HA 0.166 nan 4.420 nan 0.000 0.231 204 P C 0.523 177.460 177.300 -0.605 0.000 1.811 204 P CA 0.339 62.483 63.100 -1.593 0.000 1.051 204 P CB 0.511 31.283 31.700 -1.546 0.000 1.951 205 G N 2.108 110.805 108.800 -0.172 0.000 2.537 205 G HA2 0.224 4.184 3.960 0.000 0.000 0.273 205 G HA3 0.224 4.184 3.960 0.000 0.000 0.273 205 G C 0.302 175.332 174.900 0.217 0.000 1.189 205 G CA -0.531 44.584 45.100 0.025 0.000 0.881 205 G HN 0.264 nan 8.290 nan 0.000 0.535 206 D N -2.123 118.344 120.400 0.111 0.000 2.398 206 D HA 0.199 4.839 4.640 0.000 0.000 0.210 206 D C 0.949 177.281 176.300 0.053 0.000 1.094 206 D CA 0.395 54.465 54.000 0.117 0.000 0.839 206 D CB 0.543 41.398 40.800 0.093 0.000 0.963 206 D HN 0.494 nan 8.370 nan 0.000 0.506 207 S N -1.358 114.350 115.700 0.014 0.000 2.672 207 S HA 0.283 4.753 4.470 0.000 0.000 0.271 207 S C 0.334 174.896 174.600 -0.062 0.000 1.171 207 S CA -0.882 57.305 58.200 -0.023 0.000 0.817 207 S CB 1.321 64.498 63.200 -0.039 0.000 1.150 207 S HN -0.126 nan 8.310 nan 0.000 0.478 208 E N -0.086 120.069 120.200 -0.076 0.000 2.047 208 E HA -0.090 4.260 4.350 0.000 0.000 0.191 208 E C 1.701 178.169 176.600 -0.219 0.000 0.987 208 E CA 1.390 57.725 56.400 -0.107 0.000 0.799 208 E CB -0.287 29.374 29.700 -0.064 0.000 0.752 208 E HN 0.558 nan 8.360 nan 0.000 0.449 209 I N 1.839 122.250 120.570 -0.265 0.000 2.315 209 I HA -0.226 3.944 4.170 0.000 0.000 0.248 209 I C 1.939 177.663 176.117 -0.654 0.000 1.117 209 I CA 1.409 62.392 61.300 -0.528 0.000 1.404 209 I CB -0.099 37.604 38.000 -0.495 0.000 1.071 209 I HN -0.030 nan 8.210 nan 0.000 0.419 210 D N -0.171 120.008 120.400 -0.369 0.000 2.123 210 D HA -0.292 4.349 4.640 0.000 0.000 0.196 210 D C 2.129 178.298 176.300 -0.218 0.000 0.992 210 D CA 1.514 55.378 54.000 -0.227 0.000 0.833 210 D CB -0.126 40.614 40.800 -0.100 0.000 0.954 210 D HN 0.435 nan 8.370 nan 0.000 0.455 211 Q N -0.127 119.545 119.800 -0.213 0.000 2.050 211 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 211 Q C 2.377 178.178 176.000 -0.332 0.000 0.980 211 Q CA 1.237 56.926 55.803 -0.189 0.000 0.840 211 Q CB -0.436 28.241 28.738 -0.101 0.000 0.898 211 Q HN 0.389 nan 8.270 nan 0.000 0.424 212 L N -0.630 120.314 121.223 -0.465 0.000 2.012 212 L HA -0.178 4.162 4.340 0.000 0.000 0.210 212 L C 2.186 178.535 176.870 -0.869 0.000 1.073 212 L CA 1.091 55.477 54.840 -0.758 0.000 0.748 212 L CB -0.544 40.986 42.059 -0.882 0.000 0.891 212 L HN 0.279 nan 8.230 nan 0.000 0.431 213 F N 0.366 119.905 119.950 -0.686 0.000 2.186 213 F HA -0.137 4.390 4.527 0.000 0.000 0.299 213 F C 2.723 178.208 175.800 -0.526 0.000 1.090 213 F CA 0.993 58.687 58.000 -0.509 0.000 1.307 213 F CB -1.028 37.841 39.000 -0.218 0.000 1.019 213 F HN 0.025 nan 8.300 nan 0.000 0.489 214 R N 0.204 120.581 120.500 -0.204 0.000 2.083 214 R HA -0.180 4.161 4.340 0.000 0.000 0.237 214 R C 2.282 178.476 176.300 -0.177 0.000 1.137 214 R CA 1.742 57.742 56.100 -0.167 0.000 0.951 214 R CB -0.685 29.581 30.300 -0.058 0.000 0.851 214 R HN 0.266 nan 8.270 nan 0.000 0.434 215 I N -0.017 120.303 120.570 -0.416 0.000 2.202 215 I HA -0.259 3.912 4.170 0.000 0.000 0.242 215 I C 1.868 178.046 176.117 0.101 0.000 1.091 215 I CA 1.067 62.042 61.300 -0.543 0.000 1.368 215 I CB -0.230 37.458 38.000 -0.520 0.000 1.058 215 I HN 0.037 nan 8.210 nan 0.000 0.410 216 F N 1.204 121.170 119.950 0.027 0.000 2.171 216 F HA -0.141 4.386 4.527 0.000 0.000 0.300 216 F C 2.557 178.367 175.800 0.016 0.000 1.090 216 F CA 1.199 59.300 58.000 0.169 0.000 1.293 216 F CB -1.161 38.016 39.000 0.295 0.000 1.013 216 F HN 0.035 nan 8.300 nan 0.000 0.486 217 R N -0.846 119.541 120.500 -0.189 0.000 2.280 217 R HA -0.038 4.302 4.340 0.000 0.000 0.207 217 R C 1.730 177.976 176.300 -0.090 0.000 1.043 217 R CA 1.343 57.193 56.100 -0.415 0.000 1.006 217 R CB -0.403 29.426 30.300 -0.784 0.000 0.885 217 R HN 0.223 nan 8.270 nan 0.000 0.467 218 T N 0.213 114.803 114.554 0.059 0.000 3.033 218 T HA 0.154 4.504 4.350 0.000 0.000 0.248 218 T C 1.479 176.259 174.700 0.133 0.000 1.040 218 T CA 0.473 62.621 62.100 0.080 0.000 1.133 218 T CB 0.321 69.322 68.868 0.222 0.000 0.895 218 T HN 0.090 nan 8.240 nan 0.000 0.465 219 L N 0.622 121.997 121.223 0.255 0.000 2.693 219 L HA 0.452 4.792 4.340 0.000 0.000 0.235 219 L C 0.967 178.069 176.870 0.387 0.000 1.127 219 L CA -0.380 54.644 54.840 0.306 0.000 0.914 219 L CB -0.051 42.143 42.059 0.226 0.000 1.193 219 L HN 0.381 nan 8.230 nan 0.000 0.502 220 G N 0.440 109.452 108.800 0.353 0.000 2.785 220 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 220 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 220 G C -0.298 174.757 174.900 0.258 0.000 1.155 220 G CA -0.877 44.404 45.100 0.303 0.000 0.760 220 G HN -0.066 nan 8.290 nan 0.000 0.624 221 T N 5.062 119.673 114.554 0.094 0.000 2.834 221 T HA 0.479 4.829 4.350 0.000 0.000 0.298 221 T C -1.247 173.236 174.700 -0.361 0.000 0.966 221 T CA 0.139 62.021 62.100 -0.364 0.000 1.141 221 T CB 1.140 69.861 68.868 -0.245 0.000 0.905 221 T HN 0.641 nan 8.240 nan 0.000 0.535 222 P HA 0.247 nan 4.420 nan 0.000 0.271 222 P C -0.903 176.283 177.300 -0.191 0.000 1.216 222 P CA -0.410 62.423 63.100 -0.446 0.000 0.776 222 P CB 0.841 32.139 31.700 -0.670 0.000 0.881 223 D N 0.447 120.792 120.400 -0.092 0.000 2.654 223 D HA 0.183 4.823 4.640 0.000 0.000 0.255 223 D C 0.933 177.204 176.300 -0.049 0.000 1.101 223 D CA -0.613 53.345 54.000 -0.070 0.000 1.116 223 D CB 0.307 41.086 40.800 -0.034 0.000 1.348 223 D HN 0.117 nan 8.370 nan 0.000 0.609 224 E N -0.458 119.701 120.200 -0.068 0.000 2.153 224 E HA -0.067 4.283 4.350 0.000 0.000 0.194 224 E C 2.058 178.672 176.600 0.024 0.000 0.988 224 E CA 0.651 57.022 56.400 -0.049 0.000 0.811 224 E CB -0.201 29.456 29.700 -0.072 0.000 0.746 224 E HN 0.358 nan 8.360 nan 0.000 0.466 225 V N 1.133 121.065 119.914 0.031 0.000 2.237 225 V HA -0.206 3.914 4.120 0.000 0.000 0.245 225 V C 2.546 178.704 176.094 0.108 0.000 1.046 225 V CA 1.795 64.131 62.300 0.060 0.000 1.007 225 V CB -0.801 31.051 31.823 0.048 0.000 0.638 225 V HN 0.174 nan 8.190 nan 0.000 0.445 226 V N -1.438 118.546 119.914 0.116 0.000 2.490 226 V HA -0.136 3.984 4.120 0.000 0.000 0.250 226 V C 0.653 176.917 176.094 0.283 0.000 1.061 226 V CA 1.581 63.983 62.300 0.169 0.000 1.064 226 V CB 0.076 31.986 31.823 0.146 0.000 0.670 226 V HN 0.720 nan 8.190 nan 0.000 0.461 227 W N 2.009 123.326 121.300 0.029 0.000 2.330 227 W HA 0.531 5.192 4.660 0.000 0.000 0.286 227 W C -3.146 173.375 176.519 0.003 0.000 1.019 227 W CA -3.373 54.003 57.345 0.052 0.000 1.485 227 W CB 0.371 29.845 29.460 0.022 0.000 1.457 227 W HN 0.134 nan 8.180 nan 0.000 0.359 228 P HA 0.164 nan 4.420 nan 0.000 0.263 228 P C 0.925 178.228 177.300 0.005 0.000 1.175 228 P CA 2.982 66.141 63.100 0.098 0.000 0.761 228 P CB 0.734 32.503 31.700 0.115 0.000 0.794 229 G N 1.367 110.091 108.800 -0.126 0.000 2.253 229 G HA2 -0.340 3.620 3.960 0.000 0.000 0.251 229 G HA3 -0.340 3.620 3.960 0.000 0.000 0.251 229 G C 1.003 175.636 174.900 -0.445 0.000 0.998 229 G CA 0.342 45.312 45.100 -0.217 0.000 0.621 229 G HN 0.394 nan 8.290 nan 0.000 0.524 230 V N 0.633 120.152 119.914 -0.659 0.000 2.282 230 V HA -0.199 3.921 4.120 0.000 0.000 0.249 230 V C 3.097 178.671 176.094 -0.866 0.000 1.057 230 V CA 3.387 65.134 62.300 -0.922 0.000 1.032 230 V CB -2.009 29.329 31.823 -0.808 0.000 0.645 230 V HN 1.105 nan 8.190 nan 0.000 0.447 231 T N -2.795 111.218 114.554 -0.902 0.000 3.025 231 T HA -0.090 4.260 4.350 0.000 0.000 0.270 231 T C 1.661 175.996 174.700 -0.609 0.000 1.126 231 T CA 1.531 62.910 62.100 -1.202 0.000 1.105 231 T CB -0.332 68.065 68.868 -0.785 0.000 0.884 231 T HN 0.445 nan 8.240 nan 0.000 0.522 232 S N 0.339 115.805 115.700 -0.390 0.000 2.540 232 S HA 0.412 4.882 4.470 0.000 0.000 0.218 232 S C 0.724 175.225 174.600 -0.166 0.000 0.977 232 S CA -0.397 57.675 58.200 -0.213 0.000 0.918 232 S CB -0.290 62.806 63.200 -0.173 0.000 0.806 232 S HN 0.515 nan 8.310 nan 0.000 0.496 233 M N 2.147 121.623 119.600 -0.206 0.000 2.252 233 M HA 0.069 4.549 4.480 0.000 0.000 0.329 233 M C -1.563 174.719 176.300 -0.030 0.000 1.101 233 M CA -1.200 54.030 55.300 -0.117 0.000 1.117 233 M CB -0.118 32.393 32.600 -0.148 0.000 1.563 233 M HN -0.100 nan 8.290 nan 0.000 0.445 234 P HA -0.154 nan 4.420 nan 0.000 0.215 234 P C 0.185 177.482 177.300 -0.005 0.000 1.153 234 P CA 1.446 64.527 63.100 -0.032 0.000 0.853 234 P CB 0.145 31.810 31.700 -0.058 0.000 0.788 235 D N -2.886 117.534 120.400 0.034 0.000 2.388 235 D HA 0.032 4.672 4.640 0.000 0.000 0.221 235 D C 0.044 176.402 176.300 0.096 0.000 1.133 235 D CA -0.267 53.767 54.000 0.057 0.000 0.831 235 D CB -0.272 40.577 40.800 0.081 0.000 0.962 235 D HN 0.231 nan 8.370 nan 0.000 0.502 236 Y N 2.240 122.507 120.300 -0.055 0.000 2.377 236 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 236 Y C -0.139 175.481 175.900 -0.467 0.000 1.108 236 Y CA -0.034 57.970 58.100 -0.160 0.000 1.308 236 Y CB 0.502 38.867 38.460 -0.157 0.000 1.216 236 Y HN -0.373 nan 8.280 nan 0.000 0.518 237 K N 7.654 126.907 120.400 -1.911 0.000 2.378 237 K HA 0.290 4.610 4.320 0.000 0.000 0.252 237 K C -2.328 173.498 176.600 -1.291 0.000 0.931 237 K CA -2.261 53.285 56.287 -1.235 0.000 0.794 237 K CB 1.576 33.498 32.500 -0.963 0.000 1.181 237 K HN 0.364 nan 8.250 nan 0.000 0.425 238 P HA -0.137 nan 4.420 nan 0.000 0.222 238 P C 1.030 178.192 177.300 -0.230 0.000 1.147 238 P CA 1.037 63.984 63.100 -0.255 0.000 0.790 238 P CB 0.278 31.931 31.700 -0.078 0.000 0.780 239 S N -1.988 113.569 115.700 -0.238 0.000 2.555 239 S HA -0.050 4.421 4.470 0.000 0.000 0.230 239 S C 0.690 175.295 174.600 0.009 0.000 0.978 239 S CA -0.137 58.002 58.200 -0.101 0.000 0.934 239 S CB -1.248 61.916 63.200 -0.060 0.000 0.766 239 S HN -0.163 nan 8.310 nan 0.000 0.533 240 F N 3.673 123.554 119.950 -0.115 0.000 2.623 240 F HA 0.322 4.849 4.527 0.000 0.000 0.383 240 F C -1.993 173.663 175.800 -0.241 0.000 1.077 240 F CA -2.667 55.303 58.000 -0.049 0.000 1.268 240 F CB -0.847 38.191 39.000 0.063 0.000 1.053 240 F HN 0.091 nan 8.300 nan 0.000 0.571 241 P HA 0.044 nan 4.420 nan 0.000 0.266 241 P C -0.750 176.150 177.300 -0.667 0.000 1.195 241 P CA -0.107 62.539 63.100 -0.757 0.000 0.768 241 P CB 0.402 31.154 31.700 -1.580 0.000 0.838 242 K N 2.788 122.871 120.400 -0.529 0.000 2.244 242 K HA 0.190 4.510 4.320 0.000 0.000 0.263 242 K C -0.467 175.995 176.600 -0.231 0.000 1.103 242 K CA -0.261 55.861 56.287 -0.275 0.000 0.966 242 K CB 0.451 32.856 32.500 -0.158 0.000 1.429 242 K HN 0.494 nan 8.250 nan 0.000 0.434 243 W N 1.254 122.537 121.300 -0.029 0.000 2.313 243 W HA 0.324 4.984 4.660 0.000 0.000 0.328 243 W C 0.503 177.034 176.519 0.020 0.000 1.197 243 W CA -1.061 56.285 57.345 0.003 0.000 1.235 243 W CB 1.019 30.498 29.460 0.033 0.000 1.158 243 W HN 0.440 nan 8.180 nan 0.000 0.578 244 A N 3.562 126.535 122.820 0.254 0.000 2.425 244 A HA 0.269 4.589 4.320 0.000 0.000 0.249 244 A C 0.378 178.070 177.584 0.180 0.000 1.084 244 A CA -0.408 51.729 52.037 0.167 0.000 0.781 244 A CB 0.193 19.267 19.000 0.122 0.000 1.019 244 A HN 0.691 nan 8.150 nan 0.000 0.490 245 R N 2.109 122.705 120.500 0.159 0.000 2.537 245 R HA 0.119 4.459 4.340 0.000 0.000 0.280 245 R C -0.295 176.082 176.300 0.129 0.000 1.058 245 R CA 0.088 56.289 56.100 0.169 0.000 1.057 245 R CB 0.308 30.713 30.300 0.176 0.000 0.973 245 R HN 0.836 nan 8.270 nan 0.000 0.438 246 Q N 2.241 122.106 119.800 0.109 0.000 2.259 246 Q HA 0.009 4.349 4.340 0.000 0.000 0.249 246 Q C -0.668 175.383 176.000 0.086 0.000 0.914 246 Q CA -0.322 55.513 55.803 0.052 0.000 0.904 246 Q CB 1.225 29.943 28.738 -0.034 0.000 1.213 246 Q HN 0.600 nan 8.270 nan 0.000 0.428 247 D N 2.076 122.516 120.400 0.066 0.000 2.451 247 D HA -0.088 4.552 4.640 0.000 0.000 0.254 247 D C 0.366 176.704 176.300 0.063 0.000 1.204 247 D CA 0.245 54.301 54.000 0.093 0.000 0.896 247 D CB 0.429 41.257 40.800 0.046 0.000 1.136 247 D HN 0.466 nan 8.370 nan 0.000 0.499 248 F N 2.274 122.200 119.950 -0.040 0.000 2.225 248 F HA -0.266 4.262 4.527 0.000 0.000 0.302 248 F C 2.783 178.531 175.800 -0.087 0.000 1.068 248 F CA 1.455 59.411 58.000 -0.073 0.000 1.327 248 F CB -0.486 38.465 39.000 -0.082 0.000 1.043 248 F HN 0.445 nan 8.300 nan 0.000 0.506 249 S N -0.408 115.328 115.700 0.060 0.000 2.442 249 S HA -0.179 4.291 4.470 0.000 0.000 0.236 249 S C 1.683 176.237 174.600 -0.077 0.000 1.007 249 S CA 0.965 59.159 58.200 -0.010 0.000 0.965 249 S CB -0.477 62.726 63.200 0.005 0.000 0.773 249 S HN 0.483 nan 8.310 nan 0.000 0.504 250 K N 0.660 120.998 120.400 -0.103 0.000 2.356 250 K HA 0.228 4.548 4.320 0.000 0.000 0.195 250 K C 1.804 178.277 176.600 -0.212 0.000 1.037 250 K CA 0.576 56.785 56.287 -0.129 0.000 1.014 250 K CB -0.169 32.273 32.500 -0.096 0.000 0.815 250 K HN 0.282 nan 8.250 nan 0.000 0.507 251 V N 1.382 121.096 119.914 -0.334 0.000 2.323 251 V HA -0.090 4.030 4.120 0.000 0.000 0.244 251 V C 1.103 176.964 176.094 -0.388 0.000 1.041 251 V CA 1.117 63.138 62.300 -0.464 0.000 1.025 251 V CB 0.108 31.409 31.823 -0.869 0.000 0.656 251 V HN -0.011 nan 8.190 nan 0.000 0.451 252 V N 0.876 120.591 119.914 -0.332 0.000 2.465 252 V HA 0.259 4.379 4.120 0.000 0.000 0.263 252 V C -1.851 174.127 176.094 -0.192 0.000 0.981 252 V CA -0.795 61.338 62.300 -0.279 0.000 0.838 252 V CB 1.165 32.782 31.823 -0.344 0.000 1.068 252 V HN 0.306 nan 8.190 nan 0.000 0.458 253 P HA -0.072 nan 4.420 nan 0.000 0.216 253 P C -1.307 175.945 177.300 -0.079 0.000 1.150 253 P CA 1.407 64.445 63.100 -0.104 0.000 0.843 253 P CB -0.562 31.083 31.700 -0.091 0.000 0.787 254 P HA 0.018 nan 4.420 nan 0.000 0.237 254 P C 0.168 177.448 177.300 -0.034 0.000 1.178 254 P CA 0.322 63.394 63.100 -0.047 0.000 0.766 254 P CB -0.097 31.579 31.700 -0.041 0.000 0.876 255 L N 1.619 122.802 121.223 -0.066 0.000 2.397 255 L HA 0.149 4.490 4.340 0.000 0.000 0.271 255 L C 0.577 177.445 176.870 -0.003 0.000 1.148 255 L CA -0.432 54.379 54.840 -0.048 0.000 0.825 255 L CB -0.025 41.938 42.059 -0.161 0.000 1.117 255 L HN -0.034 nan 8.230 nan 0.000 0.456 256 D N 1.275 121.707 120.400 0.055 0.000 2.398 256 D HA 0.027 4.667 4.640 0.000 0.000 0.247 256 D C 0.821 177.157 176.300 0.060 0.000 1.227 256 D CA -0.245 53.795 54.000 0.067 0.000 0.980 256 D CB 0.310 41.178 40.800 0.114 0.000 1.106 256 D HN 0.639 nan 8.370 nan 0.000 0.493 257 E N -0.754 119.483 120.200 0.061 0.000 2.097 257 E HA -0.265 4.085 4.350 0.000 0.000 0.196 257 E C 1.062 177.712 176.600 0.084 0.000 1.000 257 E CA 1.520 57.955 56.400 0.058 0.000 0.804 257 E CB 0.038 29.770 29.700 0.053 0.000 0.740 257 E HN 0.425 nan 8.360 nan 0.000 0.454 258 D N -0.674 119.813 120.400 0.145 0.000 2.097 258 D HA -0.122 4.518 4.640 0.000 0.000 0.195 258 D C 1.838 178.209 176.300 0.119 0.000 0.989 258 D CA 1.350 55.499 54.000 0.248 0.000 0.827 258 D CB -0.717 40.278 40.800 0.324 0.000 0.966 258 D HN 0.359 nan 8.370 nan 0.000 0.456 259 G N 0.581 109.382 108.800 0.000 0.000 2.440 259 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 259 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 259 G C 1.747 176.478 174.900 -0.282 0.000 1.154 259 G CA 0.470 45.294 45.100 -0.459 0.000 0.767 259 G HN 0.231 nan 8.290 nan 0.000 0.552 260 R N 0.110 120.536 120.500 -0.123 0.000 2.092 260 R HA -0.009 4.332 4.340 0.000 0.000 0.231 260 R C 2.929 179.157 176.300 -0.121 0.000 1.119 260 R CA 1.246 57.311 56.100 -0.058 0.000 0.970 260 R CB -0.391 29.931 30.300 0.037 0.000 0.864 260 R HN 0.418 nan 8.270 nan 0.000 0.440 261 S N 0.990 116.647 115.700 -0.072 0.000 2.356 261 S HA -0.131 4.339 4.470 0.000 0.000 0.223 261 S C 1.910 176.424 174.600 -0.142 0.000 1.032 261 S CA 1.059 59.237 58.200 -0.035 0.000 1.005 261 S CB -0.156 63.152 63.200 0.179 0.000 0.867 261 S HN 0.225 nan 8.310 nan 0.000 0.449 262 L N 1.452 122.440 121.223 -0.392 0.000 1.994 262 L HA 0.083 4.423 4.340 0.000 0.000 0.208 262 L C 2.226 178.976 176.870 -0.200 0.000 1.071 262 L CA 1.892 56.379 54.840 -0.589 0.000 0.745 262 L CB -1.129 40.398 42.059 -0.887 0.000 0.892 262 L HN 0.457 nan 8.230 nan 0.000 0.431 263 L N -0.293 120.876 121.223 -0.090 0.000 2.042 263 L HA -0.217 4.124 4.340 0.000 0.000 0.210 263 L C 2.738 179.546 176.870 -0.102 0.000 1.076 263 L CA 2.262 57.084 54.840 -0.030 0.000 0.749 263 L CB -0.931 41.051 42.059 -0.128 0.000 0.893 263 L HN 0.635 nan 8.230 nan 0.000 0.432 264 S N -1.709 113.789 115.700 -0.337 0.000 2.423 264 S HA -0.213 4.257 4.470 0.000 0.000 0.231 264 S C 1.784 176.249 174.600 -0.226 0.000 1.014 264 S CA 1.099 58.936 58.200 -0.605 0.000 0.965 264 S CB -0.574 62.009 63.200 -1.028 0.000 0.785 264 S HN 0.711 nan 8.310 nan 0.000 0.495 265 Q N 0.246 119.981 119.800 -0.107 0.000 2.245 265 Q HA 0.227 4.567 4.340 0.000 0.000 0.201 265 Q C 2.094 178.113 176.000 0.032 0.000 0.955 265 Q CA 0.961 56.769 55.803 0.007 0.000 0.870 265 Q CB -0.302 28.451 28.738 0.024 0.000 0.945 265 Q HN 0.602 nan 8.270 nan 0.000 0.461 266 M N 0.019 119.619 119.600 0.001 0.000 2.419 266 M HA -0.019 4.461 4.480 0.000 0.000 0.264 266 M C 1.123 177.414 176.300 -0.015 0.000 1.082 266 M CA 1.015 56.329 55.300 0.024 0.000 1.119 266 M CB 0.329 32.943 32.600 0.022 0.000 1.398 266 M HN 0.145 nan 8.290 nan 0.000 0.453 267 L N -1.271 119.900 121.223 -0.086 0.000 2.818 267 L HA 0.179 4.519 4.340 0.000 0.000 0.243 267 L C 0.300 177.174 176.870 0.007 0.000 1.185 267 L CA -0.465 54.251 54.840 -0.205 0.000 0.988 267 L CB -0.677 41.202 42.059 -0.301 0.000 1.292 267 L HN 0.154 nan 8.230 nan 0.000 0.519 268 H N -1.239 117.826 119.070 -0.009 0.000 2.948 268 H HA -0.071 4.485 4.556 0.000 0.000 0.351 268 H C 0.721 176.036 175.328 -0.021 0.000 1.079 268 H CA 0.765 56.801 56.048 -0.020 0.000 1.407 268 H CB 0.655 30.407 29.762 -0.016 0.000 1.373 268 H HN 0.015 nan 8.280 nan 0.000 0.605 269 Y N 0.748 120.957 120.300 -0.151 0.000 2.163 269 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 269 Y C 1.272 176.594 175.900 -0.962 0.000 1.136 269 Y CA 1.644 59.511 58.100 -0.390 0.000 1.147 269 Y CB -0.025 38.271 38.460 -0.273 0.000 0.987 269 Y HN 0.648 nan 8.280 nan 0.000 0.509 270 D N 0.686 120.837 120.400 -0.415 0.000 2.358 270 D HA 0.028 4.668 4.640 0.000 0.000 0.258 270 D C -1.967 174.209 176.300 -0.208 0.000 1.223 270 D CA -1.898 51.744 54.000 -0.598 0.000 0.886 270 D CB 1.310 42.075 40.800 -0.058 0.000 1.120 270 D HN 0.045 nan 8.370 nan 0.000 0.482 271 P HA -0.100 nan 4.420 nan 0.000 0.220 271 P C 0.922 178.228 177.300 0.009 0.000 1.148 271 P CA 0.692 63.781 63.100 -0.018 0.000 0.803 271 P CB 0.362 32.097 31.700 0.058 0.000 0.782 272 N N -0.197 118.515 118.700 0.021 0.000 2.120 272 N HA -0.120 4.620 4.740 0.000 0.000 0.188 272 N C 1.436 176.918 175.510 -0.047 0.000 1.024 272 N CA 1.160 54.217 53.050 0.012 0.000 0.852 272 N CB -0.387 38.127 38.487 0.044 0.000 1.003 272 N HN 0.178 nan 8.380 nan 0.000 0.424 273 K N 0.869 121.192 120.400 -0.129 0.000 2.243 273 K HA 0.021 4.341 4.320 0.000 0.000 0.201 273 K C 0.794 177.219 176.600 -0.293 0.000 1.051 273 K CA -0.047 56.049 56.287 -0.320 0.000 0.970 273 K CB -0.058 31.984 32.500 -0.764 0.000 0.755 273 K HN 0.177 nan 8.250 nan 0.000 0.465 274 R N 1.819 122.246 120.500 -0.122 0.000 2.537 274 R HA 0.008 4.348 4.340 0.000 0.000 0.281 274 R C 0.182 176.493 176.300 0.019 0.000 0.988 274 R CA 0.005 56.113 56.100 0.014 0.000 1.077 274 R CB 0.016 30.378 30.300 0.104 0.000 0.932 274 R HN 0.101 nan 8.270 nan 0.000 0.409 275 I N 3.636 124.229 120.570 0.039 0.000 2.710 275 I HA -0.091 4.080 4.170 0.000 0.000 0.286 275 I C 0.339 176.507 176.117 0.085 0.000 1.181 275 I CA 0.520 61.855 61.300 0.059 0.000 1.430 275 I CB 0.705 38.752 38.000 0.078 0.000 1.367 275 I HN 0.797 nan 8.210 nan 0.000 0.577 276 S N 5.836 121.589 115.700 0.088 0.000 2.617 276 S HA 0.422 4.892 4.470 0.000 0.000 0.269 276 S C 1.052 175.724 174.600 0.121 0.000 1.292 276 S CA -0.219 58.049 58.200 0.114 0.000 1.010 276 S CB 1.712 64.976 63.200 0.106 0.000 0.944 276 S HN 0.811 nan 8.310 nan 0.000 0.536 277 A N 1.745 124.649 122.820 0.140 0.000 1.908 277 A HA -0.115 4.205 4.320 0.000 0.000 0.218 277 A C 2.171 179.784 177.584 0.049 0.000 1.181 277 A CA 1.755 53.838 52.037 0.077 0.000 0.627 277 A CB -0.930 18.086 19.000 0.027 0.000 0.818 277 A HN 0.931 nan 8.150 nan 0.000 0.445 278 K N -0.338 120.100 120.400 0.065 0.000 2.032 278 K HA -0.159 4.161 4.320 0.000 0.000 0.209 278 K C 2.176 178.819 176.600 0.071 0.000 1.048 278 K CA 1.403 57.721 56.287 0.051 0.000 0.927 278 K CB -0.339 32.200 32.500 0.066 0.000 0.712 278 K HN 0.392 nan 8.250 nan 0.000 0.441 279 A N 0.866 123.742 122.820 0.093 0.000 1.930 279 A HA -0.059 4.261 4.320 0.000 0.000 0.217 279 A C 2.253 179.941 177.584 0.172 0.000 1.175 279 A CA 1.724 53.831 52.037 0.116 0.000 0.627 279 A CB -0.574 18.487 19.000 0.102 0.000 0.815 279 A HN 0.474 nan 8.150 nan 0.000 0.443 280 A N -0.169 122.759 122.820 0.180 0.000 2.019 280 A HA 0.009 4.329 4.320 0.000 0.000 0.219 280 A C 2.009 179.817 177.584 0.373 0.000 1.164 280 A CA 1.313 53.517 52.037 0.279 0.000 0.644 280 A CB -0.582 18.545 19.000 0.212 0.000 0.805 280 A HN 0.490 nan 8.150 nan 0.000 0.449 281 L N -1.188 120.146 121.223 0.186 0.000 2.275 281 L HA -0.093 4.247 4.340 0.000 0.000 0.215 281 L C 2.276 179.376 176.870 0.382 0.000 1.119 281 L CA 0.850 55.778 54.840 0.147 0.000 0.790 281 L CB -0.264 41.747 42.059 -0.080 0.000 0.919 281 L HN 0.390 nan 8.230 nan 0.000 0.443 282 A N -2.164 120.844 122.820 0.313 0.000 2.507 282 A HA 0.057 4.377 4.320 0.000 0.000 0.270 282 A C 0.459 178.219 177.584 0.293 0.000 1.318 282 A CA -0.313 51.888 52.037 0.273 0.000 0.924 282 A CB -0.658 18.439 19.000 0.163 0.000 1.061 282 A HN 0.256 nan 8.150 nan 0.000 0.516 283 H N 1.092 120.383 119.070 0.368 0.000 2.652 283 H HA 0.158 4.714 4.556 0.000 0.000 0.349 283 H C -1.691 173.766 175.328 0.216 0.000 1.099 283 H CA -1.308 54.900 56.048 0.266 0.000 1.417 283 H CB 1.510 31.430 29.762 0.264 0.000 1.457 283 H HN 0.069 nan 8.280 nan 0.000 0.568 284 P HA -0.186 nan 4.420 nan 0.000 0.222 284 P C 1.405 178.778 177.300 0.121 0.000 1.142 284 P CA 0.799 63.885 63.100 -0.024 0.000 0.788 284 P CB -0.239 31.385 31.700 -0.127 0.000 0.767 285 F N 0.003 120.041 119.950 0.146 0.000 2.269 285 F HA -0.097 4.430 4.527 0.000 0.000 0.301 285 F C 1.384 176.977 175.800 -0.346 0.000 1.082 285 F CA 1.178 59.079 58.000 -0.166 0.000 1.360 285 F CB -0.617 38.130 39.000 -0.421 0.000 1.041 285 F HN -0.239 nan 8.300 nan 0.000 0.512 286 F N 0.948 120.904 119.950 0.010 0.000 2.660 286 F HA 0.100 4.627 4.527 0.000 0.000 0.302 286 F C 2.186 177.818 175.800 -0.280 0.000 1.103 286 F CA 0.109 57.944 58.000 -0.274 0.000 1.340 286 F CB -1.101 37.752 39.000 -0.244 0.000 1.048 286 F HN 0.156 nan 8.300 nan 0.000 0.551 287 Q N 0.490 120.262 119.800 -0.047 0.000 2.170 287 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 287 Q C 0.456 176.396 176.000 -0.099 0.000 0.976 287 Q CA 1.885 57.657 55.803 -0.052 0.000 0.858 287 Q CB -0.602 28.117 28.738 -0.031 0.000 0.907 287 Q HN 0.403 nan 8.270 nan 0.000 0.433 288 D N 0.783 121.098 120.400 -0.142 0.000 2.491 288 D HA 0.099 4.739 4.640 0.000 0.000 0.228 288 D C 0.117 176.308 176.300 -0.182 0.000 1.183 288 D CA -0.487 53.427 54.000 -0.144 0.000 0.827 288 D CB 0.152 40.873 40.800 -0.131 0.000 0.989 288 D HN 0.097 nan 8.370 nan 0.000 0.494 289 V N 1.434 121.207 119.914 -0.236 0.000 2.655 289 V HA 0.326 4.446 4.120 0.000 0.000 0.300 289 V C 0.527 176.506 176.094 -0.193 0.000 1.044 289 V CA 0.789 62.933 62.300 -0.260 0.000 1.095 289 V CB 0.791 32.344 31.823 -0.450 0.000 0.952 289 V HN 0.604 nan 8.190 nan 0.000 0.485 290 T N 3.305 117.777 114.554 -0.136 0.000 2.645 290 T HA 0.507 4.857 4.350 0.000 0.000 0.273 290 T C -0.439 174.225 174.700 -0.059 0.000 0.960 290 T CA -0.790 61.257 62.100 -0.088 0.000 1.051 290 T CB 1.546 70.370 68.868 -0.074 0.000 1.366 290 T HN 0.579 nan 8.240 nan 0.000 0.536 291 K N 2.193 122.569 120.400 -0.040 0.000 2.753 291 K HA 0.380 4.700 4.320 0.000 0.000 0.185 291 K C -2.557 174.018 176.600 -0.042 0.000 1.071 291 K CA -1.858 54.413 56.287 -0.026 0.000 0.999 291 K CB 0.679 33.182 32.500 0.006 0.000 1.244 291 K HN 0.473 nan 8.250 nan 0.000 0.594 292 P HA 0.033 nan 4.420 nan 0.000 0.273 292 P C 0.407 177.666 177.300 -0.070 0.000 1.250 292 P CA -0.527 62.531 63.100 -0.070 0.000 0.793 292 P CB 0.990 32.637 31.700 -0.087 0.000 1.011 293 V N 1.233 121.120 119.914 -0.045 0.000 6.227 293 V HA 0.188 4.308 4.120 0.000 0.000 0.208 293 V C -1.242 174.826 176.094 -0.043 0.000 1.547 293 V CA 0.150 62.435 62.300 -0.024 0.000 0.816 293 V CB -0.051 31.766 31.823 -0.010 0.000 1.454 293 V HN 0.708 nan 8.190 nan 0.000 0.355 294 P HA 0.173 nan 4.420 nan 0.000 0.190 294 P C -0.863 176.597 177.300 0.267 0.000 0.872 294 P CA 1.039 64.141 63.100 0.003 0.000 1.046 294 P CB 0.693 32.301 31.700 -0.153 0.000 0.779 295 H N 0.363 119.589 119.070 0.260 0.000 4.431 295 H HA -0.115 4.441 4.556 0.000 0.000 0.264 295 H C -1.560 173.953 175.328 0.309 0.000 0.586 295 H CA -0.023 56.151 56.048 0.210 0.000 0.723 295 H CB -2.157 27.674 29.762 0.115 0.000 1.080 295 H HN 0.163 nan 8.280 nan 0.000 0.306 296 L N 0.000 121.460 121.223 0.396 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.863 54.840 0.038 0.000 0.813 296 L CB 0.000 42.109 42.059 0.084 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502