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 3dwe_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.358 177.584 -0.376 0.000 1.274 1 A CA 0.000 51.745 52.037 -0.486 0.000 0.836 1 A CB 0.000 18.394 19.000 -1.010 0.000 0.831 2 A N 0.899 123.618 122.820 -0.168 0.000 2.359 2 A HA 0.751 5.087 4.320 0.028 0.000 0.303 2 A C -0.637 176.926 177.584 -0.033 0.000 1.066 2 A CA -0.281 51.740 52.037 -0.026 0.000 0.730 2 A CB 1.333 20.438 19.000 0.175 0.000 1.211 2 A HN 0.996 nan 8.150 nan 0.000 0.439 3 Q N 2.437 122.230 119.800 -0.012 0.000 2.400 3 Q HA 0.440 4.797 4.340 0.028 0.000 0.255 3 Q C -0.068 175.928 176.000 -0.005 0.000 1.008 3 Q CA -0.422 55.409 55.803 0.047 0.000 0.841 3 Q CB 0.796 29.629 28.738 0.158 0.000 1.220 3 Q HN 0.846 nan 8.270 nan 0.000 0.474 4 T N 1.160 115.712 114.554 -0.003 0.000 2.868 4 T HA 0.183 4.550 4.350 0.028 0.000 0.292 4 T C 0.473 175.176 174.700 0.006 0.000 1.028 4 T CA -0.452 61.646 62.100 -0.003 0.000 1.059 4 T CB 0.460 69.337 68.868 0.015 0.000 0.991 4 T HN 0.818 nan 8.240 nan 0.000 0.531 5 N N -0.255 118.454 118.700 0.015 0.000 2.727 5 N HA -0.170 4.587 4.740 0.028 0.000 0.249 5 N C 0.185 175.710 175.510 0.024 0.000 1.048 5 N CA 0.798 53.864 53.050 0.027 0.000 0.714 5 N CB -1.585 36.919 38.487 0.028 0.000 0.959 5 N HN 1.092 nan 8.380 nan 0.000 0.544 6 A N 0.344 123.176 122.820 0.020 0.000 2.332 6 A HA 0.517 4.854 4.320 0.028 0.000 0.258 6 A C -1.727 175.873 177.584 0.027 0.000 1.087 6 A CA -0.863 51.178 52.037 0.008 0.000 0.802 6 A CB 0.140 19.153 19.000 0.021 0.000 1.042 6 A HN 0.002 nan 8.150 nan 0.000 0.489 7 P HA -0.079 nan 4.420 nan 0.000 0.266 7 P C 1.028 178.316 177.300 -0.019 0.000 1.193 7 P CA -0.084 63.030 63.100 0.024 0.000 0.770 7 P CB 0.260 31.954 31.700 -0.009 0.000 0.836 8 W N 2.847 124.146 121.300 -0.001 0.000 2.350 8 W HA -0.139 4.536 4.660 0.025 0.000 0.289 8 W C 1.249 177.744 176.519 -0.040 0.000 1.215 8 W CA 1.430 58.756 57.345 -0.032 0.000 1.236 8 W CB -1.972 27.451 29.460 -0.062 0.000 1.130 8 W HN 0.398 nan 8.180 nan 0.000 0.541 9 G N 2.100 110.268 108.800 -1.053 0.000 2.408 9 G HA2 -0.186 3.790 3.960 0.028 0.000 0.217 9 G HA3 -0.186 3.790 3.960 0.028 0.000 0.217 9 G C 1.836 176.471 174.900 -0.442 0.000 1.150 9 G CA 1.330 45.768 45.100 -1.103 0.000 0.776 9 G HN 0.286 nan 8.290 nan 0.000 0.542 10 L N 0.610 121.623 121.223 -0.350 0.000 2.027 10 L HA -0.057 4.300 4.340 0.028 0.000 0.206 10 L C 3.426 180.107 176.870 -0.314 0.000 1.074 10 L CA 1.099 55.600 54.840 -0.566 0.000 0.745 10 L CB -0.597 40.996 42.059 -0.777 0.000 0.898 10 L HN 0.306 nan 8.230 nan 0.000 0.433 11 A N 0.204 122.971 122.820 -0.088 0.000 1.940 11 A HA -0.268 4.069 4.320 0.028 0.000 0.219 11 A C 2.355 180.021 177.584 0.136 0.000 1.176 11 A CA 1.952 54.037 52.037 0.079 0.000 0.631 11 A CB -0.506 18.548 19.000 0.090 0.000 0.814 11 A HN 0.275 nan 8.150 nan 0.000 0.446 12 R N 0.084 120.642 120.500 0.098 0.000 2.081 12 R HA 0.047 4.404 4.340 0.028 0.000 0.235 12 R C 1.715 178.106 176.300 0.151 0.000 1.131 12 R CA 1.545 57.733 56.100 0.147 0.000 0.960 12 R CB -0.639 29.775 30.300 0.190 0.000 0.856 12 R HN 0.554 nan 8.270 nan 0.000 0.436 13 I N 0.395 121.020 120.570 0.091 0.000 2.756 13 I HA -0.155 4.031 4.170 0.028 0.000 0.262 13 I C 0.855 177.184 176.117 0.353 0.000 1.225 13 I CA 1.415 62.817 61.300 0.170 0.000 1.472 13 I CB -0.114 37.915 38.000 0.049 0.000 1.094 13 I HN 0.249 nan 8.210 nan 0.000 0.454 14 S N -1.961 113.981 115.700 0.405 0.000 2.601 14 S HA 0.215 4.702 4.470 0.028 0.000 0.244 14 S C 0.355 175.308 174.600 0.589 0.000 1.001 14 S CA -0.591 57.918 58.200 0.515 0.000 0.984 14 S CB 0.348 63.869 63.200 0.535 0.000 0.842 14 S HN 0.150 nan 8.310 nan 0.000 0.474 15 S N 1.141 117.123 115.700 0.470 0.000 2.526 15 S HA 0.504 4.991 4.470 0.028 0.000 0.293 15 S C 0.900 175.483 174.600 -0.028 0.000 1.092 15 S CA -0.158 58.209 58.200 0.278 0.000 0.980 15 S CB 1.606 64.934 63.200 0.213 0.000 1.048 15 S HN 0.431 nan 8.310 nan 0.000 0.483 16 T N 0.349 114.849 114.554 -0.090 0.000 3.148 16 T HA 0.220 4.587 4.350 0.028 0.000 0.253 16 T C 0.528 175.163 174.700 -0.108 0.000 1.134 16 T CA 0.319 62.277 62.100 -0.236 0.000 1.051 16 T CB -0.484 68.298 68.868 -0.144 0.000 0.959 16 T HN 0.655 nan 8.240 nan 0.000 0.525 17 S N 0.843 116.528 115.700 -0.025 0.000 2.546 17 S HA 0.689 5.176 4.470 0.028 0.000 0.274 17 S C -3.296 171.323 174.600 0.031 0.000 1.121 17 S CA -1.721 56.479 58.200 -0.000 0.000 0.887 17 S CB 2.329 65.538 63.200 0.015 0.000 1.094 17 S HN 0.038 nan 8.310 nan 0.000 0.474 18 P HA 0.453 nan 4.420 nan 0.000 0.274 18 P C 0.825 178.135 177.300 0.017 0.000 1.256 18 P CA 0.568 63.678 63.100 0.017 0.000 0.795 18 P CB 0.136 31.822 31.700 -0.023 0.000 1.038 19 G N -1.141 107.655 108.800 -0.007 0.000 2.132 19 G HA2 -0.149 3.828 3.960 0.028 0.000 0.234 19 G HA3 -0.149 3.828 3.960 0.028 0.000 0.234 19 G C 0.188 175.111 174.900 0.039 0.000 0.989 19 G CA 0.331 45.427 45.100 -0.006 0.000 0.676 19 G HN 0.941 nan 8.290 nan 0.000 0.522 20 T N -2.808 111.789 114.554 0.072 0.000 2.940 20 T HA 0.784 5.151 4.350 0.028 0.000 0.288 20 T C 0.928 175.684 174.700 0.095 0.000 1.045 20 T CA 0.540 62.695 62.100 0.092 0.000 1.018 20 T CB 1.985 70.930 68.868 0.129 0.000 1.151 20 T HN 1.235 nan 8.240 nan 0.000 0.529 21 S N -1.363 114.383 115.700 0.076 0.000 2.847 21 S HA 0.294 4.781 4.470 0.028 0.000 0.254 21 S C 0.012 174.621 174.600 0.015 0.000 1.039 21 S CA -0.512 57.725 58.200 0.062 0.000 1.113 21 S CB -0.008 63.228 63.200 0.061 0.000 1.092 21 S HN 0.780 nan 8.310 nan 0.000 0.620 22 T N 2.810 117.333 114.554 -0.051 0.000 2.797 22 T HA 0.450 4.817 4.350 0.028 0.000 0.279 22 T C -1.575 172.895 174.700 -0.383 0.000 0.991 22 T CA -0.314 61.648 62.100 -0.230 0.000 0.979 22 T CB 0.993 69.662 68.868 -0.332 0.000 0.943 22 T HN 0.314 nan 8.240 nan 0.000 0.444 23 Y N 3.876 123.946 120.300 -0.382 0.000 2.350 23 Y HA 0.471 5.037 4.550 0.026 0.000 0.340 23 Y C -1.380 174.372 175.900 -0.247 0.000 1.006 23 Y CA -2.045 55.908 58.100 -0.245 0.000 1.166 23 Y CB 0.158 38.568 38.460 -0.082 0.000 1.168 23 Y HN 0.585 nan 8.280 nan 0.000 0.502 24 Y N 7.435 127.750 120.300 0.025 0.000 2.352 24 Y HA 0.509 5.077 4.550 0.030 0.000 0.339 24 Y C -0.954 174.721 175.900 -0.376 0.000 0.992 24 Y CA -0.892 57.153 58.100 -0.091 0.000 1.100 24 Y CB 1.089 39.681 38.460 0.221 0.000 1.192 24 Y HN 0.556 nan 8.280 nan 0.000 0.458 25 Y N -0.777 119.083 120.300 -0.734 0.000 2.592 25 Y HA 0.335 4.901 4.550 0.025 0.000 0.334 25 Y C -1.259 173.968 175.900 -1.121 0.000 1.136 25 Y CA -1.833 55.614 58.100 -1.089 0.000 1.042 25 Y CB 0.891 38.767 38.460 -0.973 0.000 1.325 25 Y HN 0.551 nan 8.280 nan 0.000 0.457 26 D N 2.837 122.775 120.400 -0.770 0.000 2.425 26 D HA -0.021 4.636 4.640 0.028 0.000 0.247 26 D C 0.707 176.992 176.300 -0.025 0.000 1.147 26 D CA 0.278 54.099 54.000 -0.298 0.000 0.879 26 D CB 1.157 41.939 40.800 -0.030 0.000 1.179 26 D HN 0.799 nan 8.370 nan 0.000 0.456 27 E N 2.149 122.296 120.200 -0.088 0.000 2.267 27 E HA -0.203 4.164 4.350 0.028 0.000 0.197 27 E C 1.853 178.498 176.600 0.075 0.000 0.998 27 E CA 0.792 57.186 56.400 -0.011 0.000 0.830 27 E CB -0.523 29.155 29.700 -0.036 0.000 0.751 27 E HN 0.553 nan 8.360 nan 0.000 0.491 28 S N 1.480 117.202 115.700 0.038 0.000 2.383 28 S HA -0.031 4.456 4.470 0.028 0.000 0.229 28 S C 1.640 176.272 174.600 0.053 0.000 1.030 28 S CA 1.242 59.449 58.200 0.012 0.000 1.002 28 S CB -0.485 62.681 63.200 -0.057 0.000 0.829 28 S HN 0.531 nan 8.310 nan 0.000 0.467 29 A N 0.455 123.367 122.820 0.152 0.000 2.783 29 A HA 0.112 4.449 4.320 0.028 0.000 0.292 29 A C 1.653 179.303 177.584 0.112 0.000 1.495 29 A CA 1.117 53.277 52.037 0.205 0.000 0.787 29 A CB -2.361 16.732 19.000 0.154 0.000 1.017 29 A HN 2.346 nan 8.150 nan 0.000 0.516 30 G N -2.118 106.725 108.800 0.072 0.000 2.148 30 G HA2 -0.266 3.711 3.960 0.028 0.000 0.254 30 G HA3 -0.266 3.711 3.960 0.028 0.000 0.254 30 G C 0.091 174.981 174.900 -0.016 0.000 0.981 30 G CA 1.361 46.475 45.100 0.023 0.000 0.670 30 G HN 1.995 nan 8.290 nan 0.000 0.528 31 Q N -0.352 119.439 119.800 -0.014 0.000 2.315 31 Q HA 0.406 4.762 4.340 0.028 0.000 0.289 31 Q C 1.621 177.602 176.000 -0.031 0.000 1.044 31 Q CA 1.640 57.429 55.803 -0.023 0.000 0.920 31 Q CB 0.010 28.740 28.738 -0.013 0.000 1.214 31 Q HN 1.675 nan 8.270 nan 0.000 0.392 32 G N 2.271 111.051 108.800 -0.032 0.000 2.176 32 G HA2 -0.302 3.675 3.960 0.028 0.000 0.253 32 G HA3 -0.302 3.675 3.960 0.028 0.000 0.253 32 G C 0.030 174.915 174.900 -0.025 0.000 0.979 32 G CA 0.345 45.430 45.100 -0.025 0.000 0.641 32 G HN 0.998 nan 8.290 nan 0.000 0.530 33 S N -1.225 114.452 115.700 -0.039 0.000 2.713 33 S HA 0.800 5.287 4.470 0.028 0.000 0.283 33 S C 0.021 174.574 174.600 -0.079 0.000 1.161 33 S CA -0.123 58.056 58.200 -0.036 0.000 0.999 33 S CB 2.591 65.774 63.200 -0.029 0.000 1.039 33 S HN 0.983 nan 8.310 nan 0.000 0.548 34 c N 0.989 119.548 118.600 -0.069 0.000 2.698 34 c HA 0.784 5.371 4.570 0.028 0.000 0.309 34 c C -0.741 173.273 174.090 -0.126 0.000 1.186 34 c CA -0.645 55.567 56.329 -0.196 0.000 1.474 34 c CB 1.165 43.633 42.510 -0.071 0.000 2.020 34 c HN 0.767 nan 8.230 nan 0.000 0.474 35 V N 2.449 122.209 119.914 -0.258 0.000 2.483 35 V HA 0.371 4.507 4.120 0.028 0.000 0.297 35 V C -1.169 174.850 176.094 -0.126 0.000 1.027 35 V CA -0.568 61.677 62.300 -0.092 0.000 0.855 35 V CB 1.117 32.893 31.823 -0.079 0.000 0.995 35 V HN 0.794 nan 8.190 nan 0.000 0.424 36 Y N 3.027 123.364 120.300 0.060 0.000 2.316 36 Y HA 0.487 5.053 4.550 0.028 0.000 0.331 36 Y C 0.335 176.265 175.900 0.050 0.000 1.083 36 Y CA -0.383 57.789 58.100 0.119 0.000 1.206 36 Y CB 1.592 40.153 38.460 0.168 0.000 1.195 36 Y HN 0.384 nan 8.280 nan 0.000 0.497 37 V N 6.245 126.251 119.914 0.153 0.000 2.313 37 V HA 0.294 4.431 4.120 0.028 0.000 0.278 37 V C -0.128 176.020 176.094 0.091 0.000 1.017 37 V CA -0.762 61.579 62.300 0.069 0.000 0.823 37 V CB 0.604 32.408 31.823 -0.032 0.000 1.010 37 V HN 0.580 nan 8.190 nan 0.000 0.443 38 I N 5.172 125.802 120.570 0.100 0.000 2.307 38 I HA 0.508 4.694 4.170 0.028 0.000 0.287 38 I C 0.140 176.290 176.117 0.055 0.000 1.054 38 I CA 0.437 61.799 61.300 0.103 0.000 1.218 38 I CB 0.588 38.657 38.000 0.116 0.000 1.398 38 I HN 0.671 nan 8.210 nan 0.000 0.475 39 D N 2.472 122.883 120.400 0.018 0.000 4.052 39 D HA 0.023 4.680 4.640 0.028 0.000 0.347 39 D C 0.691 176.941 176.300 -0.082 0.000 1.574 39 D CA 0.048 54.004 54.000 -0.073 0.000 0.972 39 D CB 1.094 41.744 40.800 -0.250 0.000 1.472 39 D HN 0.377 nan 8.370 nan 0.000 0.623 40 T N -0.731 113.694 114.554 -0.215 0.000 3.148 40 T HA 0.497 4.864 4.350 0.028 0.000 0.253 40 T C 0.993 175.609 174.700 -0.139 0.000 1.134 40 T CA 1.090 63.098 62.100 -0.154 0.000 1.051 40 T CB -0.025 68.747 68.868 -0.159 0.000 0.959 40 T HN 0.855 nan 8.240 nan 0.000 0.525 41 G N 0.714 109.439 108.800 -0.125 0.000 2.434 41 G HA2 0.141 4.118 3.960 0.028 0.000 0.671 41 G HA3 0.141 4.118 3.960 0.028 0.000 0.671 41 G C -1.360 173.459 174.900 -0.135 0.000 1.280 41 G CA -0.693 44.346 45.100 -0.103 0.000 0.975 41 G HN 0.551 nan 8.290 nan 0.000 0.510 42 I N -0.052 120.444 120.570 -0.124 0.000 2.607 42 I HA 0.340 4.527 4.170 0.028 0.000 0.290 42 I C 0.092 176.159 176.117 -0.084 0.000 1.129 42 I CA -0.630 60.580 61.300 -0.151 0.000 1.042 42 I CB 2.299 40.127 38.000 -0.286 0.000 1.242 42 I HN 0.693 nan 8.210 nan 0.000 0.421 43 E N 4.971 125.182 120.200 0.018 0.000 1.791 43 E HA 0.230 4.597 4.350 0.028 0.000 0.263 43 E C 0.970 177.686 176.600 0.195 0.000 1.213 43 E CA -0.039 56.421 56.400 0.101 0.000 0.991 43 E CB 0.817 30.605 29.700 0.147 0.000 1.068 43 E HN 0.799 nan 8.360 nan 0.000 0.417 44 A N 3.104 125.963 122.820 0.065 0.000 2.019 44 A HA -0.176 4.160 4.320 0.028 0.000 0.219 44 A C 2.102 179.804 177.584 0.196 0.000 1.164 44 A CA 1.536 53.610 52.037 0.062 0.000 0.644 44 A CB -0.323 18.667 19.000 -0.017 0.000 0.805 44 A HN 0.648 nan 8.150 nan 0.000 0.449 45 S N -1.118 114.678 115.700 0.160 0.000 2.555 45 S HA -0.079 4.407 4.470 0.028 0.000 0.230 45 S C 0.670 175.369 174.600 0.165 0.000 0.978 45 S CA 0.210 58.487 58.200 0.129 0.000 0.934 45 S CB -0.807 62.431 63.200 0.064 0.000 0.766 45 S HN 0.696 nan 8.310 nan 0.000 0.533 46 H N 3.190 122.361 119.070 0.169 0.000 3.070 46 H HA 0.145 4.717 4.556 0.027 0.000 0.313 46 H C -1.672 173.655 175.328 -0.001 0.000 0.997 46 H CA -1.224 54.860 56.048 0.061 0.000 1.438 46 H CB 0.763 30.516 29.762 -0.016 0.000 1.455 46 H HN 0.064 nan 8.280 nan 0.000 0.575 47 P HA -0.216 nan 4.420 nan 0.000 0.217 47 P C 1.066 178.425 177.300 0.099 0.000 1.148 47 P CA 1.151 64.315 63.100 0.106 0.000 0.828 47 P CB 0.279 32.002 31.700 0.039 0.000 0.783 48 E N -1.755 118.521 120.200 0.126 0.000 2.265 48 E HA -0.125 4.242 4.350 0.028 0.000 0.196 48 E C 1.359 177.773 176.600 -0.310 0.000 0.996 48 E CA 0.970 57.237 56.400 -0.221 0.000 0.832 48 E CB -0.414 28.972 29.700 -0.523 0.000 0.756 48 E HN 0.377 nan 8.360 nan 0.000 0.491 49 F N 0.493 120.458 119.950 0.025 0.000 2.698 49 F HA 0.097 4.642 4.527 0.030 0.000 0.295 49 F C 0.861 176.652 175.800 -0.015 0.000 1.124 49 F CA 0.186 58.174 58.000 -0.020 0.000 1.426 49 F CB -0.003 38.983 39.000 -0.023 0.000 1.120 49 F HN -0.081 nan 8.300 nan 0.000 0.583 50 E N -0.452 119.833 120.200 0.143 0.000 2.586 50 E HA -0.271 4.096 4.350 0.028 0.000 0.259 50 E C 1.464 178.110 176.600 0.076 0.000 1.107 50 E CA 0.284 56.732 56.400 0.081 0.000 0.754 50 E CB -1.858 27.869 29.700 0.046 0.000 1.335 50 E HN 0.599 nan 8.360 nan 0.000 0.411 51 G N -0.144 108.716 108.800 0.099 0.000 2.179 51 G HA2 -0.411 3.566 3.960 0.028 0.000 0.260 51 G HA3 -0.411 3.566 3.960 0.028 0.000 0.260 51 G C 0.719 175.638 174.900 0.032 0.000 0.977 51 G CA 0.597 45.733 45.100 0.061 0.000 0.641 51 G HN 0.380 nan 8.290 nan 0.000 0.533 52 R N 0.249 120.768 120.500 0.032 0.000 2.310 52 R HA 0.513 4.870 4.340 0.028 0.000 0.202 52 R C 1.277 177.499 176.300 -0.130 0.000 0.933 52 R CA 0.740 56.816 56.100 -0.039 0.000 1.054 52 R CB 0.339 30.618 30.300 -0.034 0.000 0.985 52 R HN 0.564 nan 8.270 nan 0.000 0.489 53 A N 1.033 123.776 122.820 -0.128 0.000 2.325 53 A HA 0.539 4.875 4.320 0.028 0.000 0.333 53 A C -0.730 176.774 177.584 -0.133 0.000 1.155 53 A CA -0.407 51.466 52.037 -0.274 0.000 0.814 53 A CB 1.188 19.808 19.000 -0.634 0.000 1.206 53 A HN 0.107 nan 8.150 nan 0.000 0.482 54 Q N 0.915 120.661 119.800 -0.090 0.000 2.391 54 Q HA 0.358 4.715 4.340 0.028 0.000 0.279 54 Q C -1.330 174.679 176.000 0.015 0.000 1.028 54 Q CA -0.922 54.881 55.803 -0.001 0.000 0.836 54 Q CB 2.035 30.821 28.738 0.081 0.000 1.414 54 Q HN 0.698 nan 8.270 nan 0.000 0.397 55 M N 2.119 121.716 119.600 -0.006 0.000 2.185 55 M HA 0.115 4.612 4.480 0.028 0.000 0.357 55 M C 0.726 177.031 176.300 0.009 0.000 1.260 55 M CA 0.158 55.455 55.300 -0.005 0.000 1.124 55 M CB 0.895 33.475 32.600 -0.032 0.000 1.600 55 M HN 0.739 nan 8.290 nan 0.000 0.467 56 V N 0.289 120.219 119.914 0.028 0.000 3.604 56 V HA 0.431 4.567 4.120 0.028 0.000 0.277 56 V C 0.143 176.197 176.094 -0.067 0.000 1.399 56 V CA 0.197 62.518 62.300 0.035 0.000 1.034 56 V CB 0.224 32.112 31.823 0.108 0.000 0.824 56 V HN 0.816 nan 8.190 nan 0.000 0.439 57 K N -0.092 120.190 120.400 -0.198 0.000 2.572 57 K HA 0.647 4.984 4.320 0.028 0.000 0.263 57 K C -1.079 175.289 176.600 -0.388 0.000 0.932 57 K CA 0.439 56.427 56.287 -0.499 0.000 0.838 57 K CB 2.075 33.890 32.500 -1.142 0.000 1.366 57 K HN 0.232 nan 8.250 nan 0.000 0.425 58 T N 2.301 116.570 114.554 -0.475 0.000 2.883 58 T HA 0.513 4.880 4.350 0.028 0.000 0.301 58 T C -0.944 173.377 174.700 -0.632 0.000 1.158 58 T CA -0.290 61.607 62.100 -0.339 0.000 1.007 58 T CB 0.563 69.353 68.868 -0.131 0.000 1.186 58 T HN 0.488 nan 8.240 nan 0.000 0.499 59 Y N 1.173 121.291 120.300 -0.302 0.000 2.584 59 Y HA 0.441 5.007 4.550 0.028 0.000 0.254 59 Y C -0.337 175.044 175.900 -0.865 0.000 1.177 59 Y CA -0.544 57.215 58.100 -0.567 0.000 1.216 59 Y CB 0.391 38.461 38.460 -0.650 0.000 1.172 59 Y HN 0.505 nan 8.280 nan 0.000 0.529 60 Y N -3.163 116.989 120.300 -0.247 0.000 2.753 60 Y HA 0.232 4.799 4.550 0.028 0.000 0.324 60 Y C 0.692 176.305 175.900 -0.478 0.000 1.147 60 Y CA -1.901 55.846 58.100 -0.589 0.000 1.173 60 Y CB 0.159 38.265 38.460 -0.590 0.000 1.361 60 Y HN -0.073 nan 8.280 nan 0.000 0.545 61 Y N -1.024 119.378 120.300 0.170 0.000 2.497 61 Y HA 0.043 4.610 4.550 0.028 0.000 0.292 61 Y C 1.149 177.076 175.900 0.045 0.000 1.137 61 Y CA 0.755 58.898 58.100 0.072 0.000 1.285 61 Y CB -0.051 38.447 38.460 0.063 0.000 0.991 61 Y HN 0.279 nan 8.280 nan 0.000 0.556 62 S N -0.778 114.979 115.700 0.095 0.000 2.588 62 S HA 0.365 4.852 4.470 0.028 0.000 0.275 62 S C 0.610 175.215 174.600 0.008 0.000 1.130 62 S CA -0.304 57.927 58.200 0.051 0.000 0.855 62 S CB 1.280 64.519 63.200 0.065 0.000 1.116 62 S HN 0.160 nan 8.310 nan 0.000 0.472 63 S N 0.724 116.416 115.700 -0.013 0.000 2.556 63 S HA 0.120 4.607 4.470 0.028 0.000 0.216 63 S C 0.699 175.280 174.600 -0.032 0.000 0.970 63 S CA -0.104 58.078 58.200 -0.030 0.000 0.912 63 S CB -0.411 62.760 63.200 -0.048 0.000 0.790 63 S HN 0.919 nan 8.310 nan 0.000 0.504 64 R N 1.196 121.682 120.500 -0.023 0.000 2.537 64 R HA 0.292 4.649 4.340 0.028 0.000 0.280 64 R C -0.603 175.662 176.300 -0.058 0.000 1.058 64 R CA -0.190 55.891 56.100 -0.032 0.000 1.057 64 R CB -0.879 29.411 30.300 -0.016 0.000 0.973 64 R HN 0.353 nan 8.270 nan 0.000 0.438 65 D N 1.677 122.031 120.400 -0.077 0.000 2.402 65 D HA 0.207 4.864 4.640 0.028 0.000 0.235 65 D C 1.108 177.334 176.300 -0.123 0.000 1.226 65 D CA 0.199 54.127 54.000 -0.121 0.000 0.918 65 D CB 0.457 41.165 40.800 -0.153 0.000 1.043 65 D HN 0.799 nan 8.370 nan 0.000 0.506 66 G N 3.536 112.272 108.800 -0.107 0.000 3.233 66 G HA2 -0.134 3.843 3.960 0.028 0.000 0.227 66 G HA3 -0.134 3.843 3.960 0.028 0.000 0.227 66 G C 1.079 175.924 174.900 -0.092 0.000 1.175 66 G CA -0.279 44.772 45.100 -0.081 0.000 0.781 66 G HN 0.484 nan 8.290 nan 0.000 0.542 67 N N -0.051 118.558 118.700 -0.152 0.000 2.684 67 N HA 0.151 4.908 4.740 0.028 0.000 0.220 67 N C 1.723 177.007 175.510 -0.377 0.000 1.037 67 N CA 1.579 54.546 53.050 -0.138 0.000 0.975 67 N CB 0.569 39.012 38.487 -0.073 0.000 1.426 67 N HN 0.294 nan 8.380 nan 0.000 0.450 68 G N 0.162 108.572 108.800 -0.651 0.000 2.352 68 G HA2 -0.279 3.697 3.960 0.028 0.000 0.204 68 G HA3 -0.279 3.697 3.960 0.028 0.000 0.204 68 G C 0.926 175.201 174.900 -1.041 0.000 1.004 68 G CA 0.793 44.998 45.100 -1.491 0.000 0.648 68 G HN 0.640 nan 8.290 nan 0.000 0.491 69 H N 0.965 119.714 119.070 -0.535 0.000 2.353 69 H HA 0.166 4.738 4.556 0.027 0.000 0.300 69 H C 2.518 177.815 175.328 -0.051 0.000 1.090 69 H CA 2.706 58.674 56.048 -0.132 0.000 1.327 69 H CB -0.735 29.023 29.762 -0.006 0.000 1.383 69 H HN 0.515 nan 8.280 nan 0.000 0.508 70 G N -0.583 107.890 108.800 -0.544 0.000 2.422 70 G HA2 -0.256 3.720 3.960 0.028 0.000 0.218 70 G HA3 -0.256 3.720 3.960 0.028 0.000 0.218 70 G C 1.736 176.531 174.900 -0.176 0.000 1.146 70 G CA 1.179 46.038 45.100 -0.401 0.000 0.769 70 G HN 0.520 nan 8.290 nan 0.000 0.547 71 T N -0.358 114.102 114.554 -0.157 0.000 2.788 71 T HA -0.104 4.263 4.350 0.028 0.000 0.268 71 T C 2.011 176.770 174.700 0.099 0.000 1.044 71 T CA 1.183 63.278 62.100 -0.008 0.000 1.139 71 T CB -0.347 68.491 68.868 -0.049 0.000 0.867 71 T HN 0.390 nan 8.240 nan 0.000 0.454 72 H N 0.288 119.360 119.070 0.005 0.000 2.293 72 H HA -0.085 4.486 4.556 0.026 0.000 0.300 72 H C 2.400 177.767 175.328 0.064 0.000 1.082 72 H CA 1.641 57.761 56.048 0.119 0.000 1.308 72 H CB -0.469 29.483 29.762 0.316 0.000 1.375 72 H HN 0.348 nan 8.280 nan 0.000 0.495 73 C N 0.990 120.406 119.300 0.194 0.000 2.413 73 C HA -0.108 4.368 4.460 0.028 0.000 0.276 73 C C 3.235 178.232 174.990 0.011 0.000 1.236 73 C CA 1.052 60.129 59.018 0.099 0.000 1.735 73 C CB -1.291 26.494 27.740 0.074 0.000 2.031 73 C HN 0.697 nan 8.230 nan 0.000 0.474 74 A N 0.805 123.629 122.820 0.006 0.000 1.940 74 A HA 0.021 4.358 4.320 0.028 0.000 0.219 74 A C 2.400 180.070 177.584 0.143 0.000 1.176 74 A CA 2.142 54.174 52.037 -0.009 0.000 0.631 74 A CB -1.216 17.689 19.000 -0.158 0.000 0.814 74 A HN 0.579 nan 8.150 nan 0.000 0.446 75 G N -1.298 107.610 108.800 0.180 0.000 2.422 75 G HA2 -0.139 3.838 3.960 0.028 0.000 0.218 75 G HA3 -0.139 3.838 3.960 0.028 0.000 0.218 75 G C 1.534 176.390 174.900 -0.073 0.000 1.146 75 G CA 1.600 46.735 45.100 0.057 0.000 0.769 75 G HN 0.439 nan 8.290 nan 0.000 0.547 76 T N 0.694 115.150 114.554 -0.162 0.000 2.904 76 T HA -0.044 4.323 4.350 0.028 0.000 0.267 76 T C 2.564 177.107 174.700 -0.261 0.000 1.059 76 T CA 0.974 62.900 62.100 -0.290 0.000 1.137 76 T CB -0.075 68.565 68.868 -0.380 0.000 0.879 76 T HN 0.078 nan 8.240 nan 0.000 0.467 77 V N 0.720 120.548 119.914 -0.144 0.000 2.261 77 V HA 0.036 4.173 4.120 0.028 0.000 0.246 77 V C 2.307 178.343 176.094 -0.097 0.000 1.047 77 V CA 2.016 64.249 62.300 -0.111 0.000 1.015 77 V CB -0.598 31.181 31.823 -0.074 0.000 0.642 77 V HN 0.609 nan 8.190 nan 0.000 0.446 78 G N -0.778 107.996 108.800 -0.043 0.000 4.399 78 G HA2 0.167 4.144 3.960 0.028 0.000 0.268 78 G HA3 0.167 4.144 3.960 0.028 0.000 0.268 78 G C 0.284 175.210 174.900 0.044 0.000 1.038 78 G CA 0.597 45.684 45.100 -0.020 0.000 0.811 78 G HN 0.536 nan 8.290 nan 0.000 0.408 79 S N -0.290 115.433 115.700 0.039 0.000 2.584 79 S HA 0.267 4.754 4.470 0.028 0.000 0.270 79 S C 1.455 175.976 174.600 -0.132 0.000 1.346 79 S CA -0.156 58.000 58.200 -0.073 0.000 1.018 79 S CB 2.052 65.108 63.200 -0.240 0.000 0.899 79 S HN 0.316 nan 8.310 nan 0.000 0.542 80 R N 0.714 121.122 120.500 -0.154 0.000 2.091 80 R HA -0.111 4.246 4.340 0.028 0.000 0.238 80 R C 1.597 177.756 176.300 -0.235 0.000 1.136 80 R CA 2.091 58.100 56.100 -0.151 0.000 0.959 80 R CB -0.930 29.302 30.300 -0.113 0.000 0.856 80 R HN 0.842 nan 8.270 nan 0.000 0.437 81 T N -0.893 113.415 114.554 -0.410 0.000 2.983 81 T HA 0.017 4.383 4.350 0.028 0.000 0.250 81 T C 0.715 174.982 174.700 -0.721 0.000 1.037 81 T CA 0.782 62.484 62.100 -0.662 0.000 1.142 81 T CB -0.022 68.190 68.868 -1.093 0.000 0.876 81 T HN 0.296 nan 8.240 nan 0.000 0.455 82 Y N 1.223 121.407 120.300 -0.194 0.000 2.458 82 Y HA 0.520 5.083 4.550 0.022 0.000 0.256 82 Y C 1.401 177.128 175.900 -0.287 0.000 1.159 82 Y CA -1.205 56.752 58.100 -0.237 0.000 1.261 82 Y CB 0.063 38.364 38.460 -0.266 0.000 1.119 82 Y HN 0.123 nan 8.280 nan 0.000 0.524 83 G N -0.516 108.174 108.800 -0.185 0.000 2.410 83 G HA2 0.411 4.388 3.960 0.028 0.000 0.330 83 G HA3 0.411 4.388 3.960 0.028 0.000 0.330 83 G C 0.545 175.287 174.900 -0.263 0.000 1.142 83 G CA -0.395 44.581 45.100 -0.207 0.000 0.902 83 G HN 0.006 nan 8.290 nan 0.000 0.491 84 V N 1.352 121.101 119.914 -0.275 0.000 2.323 84 V HA 0.083 4.219 4.120 0.028 0.000 0.244 84 V C 1.905 177.915 176.094 -0.140 0.000 1.041 84 V CA 2.012 64.164 62.300 -0.247 0.000 1.025 84 V CB -0.364 31.336 31.823 -0.206 0.000 0.656 84 V HN 0.818 nan 8.190 nan 0.000 0.451 85 A N -0.247 122.512 122.820 -0.102 0.000 2.654 85 A HA 0.410 4.746 4.320 0.028 0.000 0.345 85 A C 0.835 178.379 177.584 -0.067 0.000 1.368 85 A CA -0.445 51.571 52.037 -0.035 0.000 0.895 85 A CB 0.141 19.154 19.000 0.022 0.000 1.143 85 A HN 0.397 nan 8.150 nan 0.000 0.490 86 K N 0.369 120.702 120.400 -0.110 0.000 2.525 86 K HA -0.007 4.330 4.320 0.028 0.000 0.192 86 K C 0.396 176.972 176.600 -0.040 0.000 1.029 86 K CA 0.848 57.077 56.287 -0.097 0.000 1.029 86 K CB 0.164 32.574 32.500 -0.149 0.000 0.814 86 K HN 0.406 nan 8.250 nan 0.000 0.503 87 K N -0.228 120.159 120.400 -0.023 0.000 2.447 87 K HA 0.083 4.420 4.320 0.028 0.000 0.205 87 K C 0.029 176.604 176.600 -0.042 0.000 1.059 87 K CA -0.034 56.243 56.287 -0.017 0.000 1.065 87 K CB 1.359 33.862 32.500 0.004 0.000 0.885 87 K HN -0.098 nan 8.250 nan 0.000 0.545 88 T N 1.041 115.560 114.554 -0.059 0.000 2.813 88 T HA 0.093 4.460 4.350 0.028 0.000 0.297 88 T C -0.252 174.345 174.700 -0.172 0.000 1.036 88 T CA -0.204 61.834 62.100 -0.104 0.000 1.044 88 T CB 0.477 69.282 68.868 -0.104 0.000 0.993 88 T HN -0.004 nan 8.240 nan 0.000 0.535 89 Q N 2.539 122.174 119.800 -0.274 0.000 2.256 89 Q HA 0.422 4.779 4.340 0.028 0.000 0.254 89 Q C -0.684 174.883 176.000 -0.721 0.000 0.916 89 Q CA -0.245 55.282 55.803 -0.460 0.000 0.932 89 Q CB 1.531 29.962 28.738 -0.511 0.000 1.207 89 Q HN 0.552 nan 8.270 nan 0.000 0.426 90 L N 3.211 124.027 121.223 -0.679 0.000 2.313 90 L HA 0.498 4.854 4.340 0.028 0.000 0.283 90 L C -0.837 175.643 176.870 -0.650 0.000 1.013 90 L CA -0.577 53.886 54.840 -0.627 0.000 0.816 90 L CB 0.733 42.518 42.059 -0.457 0.000 1.236 90 L HN 0.387 nan 8.230 nan 0.000 0.419 91 F N 0.949 120.699 119.950 -0.333 0.000 2.477 91 F HA 0.562 5.107 4.527 0.029 0.000 0.335 91 F C 0.772 176.482 175.800 -0.150 0.000 1.130 91 F CA -1.223 56.587 58.000 -0.318 0.000 0.948 91 F CB 1.795 40.396 39.000 -0.665 0.000 1.154 91 F HN 0.370 nan 8.300 nan 0.000 0.439 92 G N 2.046 110.896 108.800 0.084 0.000 2.338 92 G HA2 0.540 4.517 3.960 0.028 0.000 0.298 92 G HA3 0.540 4.517 3.960 0.028 0.000 0.298 92 G C -1.351 173.612 174.900 0.105 0.000 1.140 92 G CA -0.532 44.596 45.100 0.046 0.000 0.860 92 G HN 0.446 nan 8.290 nan 0.000 0.470 93 V N 2.848 122.838 119.914 0.127 0.000 2.349 93 V HA 0.303 4.439 4.120 0.028 0.000 0.284 93 V C 0.217 176.367 176.094 0.093 0.000 1.014 93 V CA -0.983 61.383 62.300 0.111 0.000 0.826 93 V CB 1.487 33.446 31.823 0.226 0.000 1.009 93 V HN 0.794 nan 8.190 nan 0.000 0.431 94 K N 3.892 124.333 120.400 0.069 0.000 2.183 94 K HA 0.279 4.616 4.320 0.028 0.000 0.272 94 K C 0.817 177.611 176.600 0.323 0.000 1.113 94 K CA -0.184 56.179 56.287 0.127 0.000 0.949 94 K CB 0.863 33.413 32.500 0.084 0.000 1.365 94 K HN 0.682 nan 8.250 nan 0.000 0.420 95 V N 2.199 122.275 119.914 0.270 0.000 3.590 95 V HA 0.232 4.369 4.120 0.028 0.000 0.265 95 V C 0.307 176.601 176.094 0.334 0.000 1.239 95 V CA -0.041 62.426 62.300 0.278 0.000 1.117 95 V CB -0.371 31.506 31.823 0.089 0.000 0.818 95 V HN 0.415 nan 8.190 nan 0.000 0.451 96 L N 2.469 123.805 121.223 0.189 0.000 2.317 96 L HA 0.566 4.922 4.340 0.028 0.000 0.281 96 L C -0.042 176.635 176.870 -0.322 0.000 1.024 96 L CA -0.847 54.005 54.840 0.021 0.000 0.810 96 L CB 1.583 43.672 42.059 0.050 0.000 1.240 96 L HN 0.297 nan 8.230 nan 0.000 0.427 97 D N -0.051 120.015 120.400 -0.557 0.000 2.380 97 D HA -0.019 4.638 4.640 0.028 0.000 0.254 97 D C 0.305 176.406 176.300 -0.332 0.000 1.288 97 D CA -0.378 53.157 54.000 -0.774 0.000 1.008 97 D CB 0.609 41.029 40.800 -0.634 0.000 1.099 97 D HN 0.370 nan 8.370 nan 0.000 0.537 98 D N -1.526 118.727 120.400 -0.245 0.000 2.371 98 D HA -0.054 4.602 4.640 0.028 0.000 0.221 98 D C 0.563 176.824 176.300 -0.065 0.000 0.986 98 D CA 0.548 54.473 54.000 -0.124 0.000 0.899 98 D CB -0.461 40.289 40.800 -0.082 0.000 0.902 98 D HN 0.450 nan 8.370 nan 0.000 0.530 99 N N -0.517 118.142 118.700 -0.068 0.000 2.336 99 N HA 0.147 4.904 4.740 0.028 0.000 0.189 99 N C 1.108 176.604 175.510 -0.024 0.000 1.113 99 N CA 0.350 53.382 53.050 -0.031 0.000 0.858 99 N CB 0.827 39.299 38.487 -0.026 0.000 0.970 99 N HN 0.075 nan 8.380 nan 0.000 0.471 100 G N 0.199 108.984 108.800 -0.024 0.000 2.136 100 G HA2 -0.260 3.717 3.960 0.028 0.000 0.242 100 G HA3 -0.260 3.717 3.960 0.028 0.000 0.242 100 G C -0.137 174.762 174.900 -0.002 0.000 0.989 100 G CA 0.029 45.142 45.100 0.022 0.000 0.682 100 G HN 0.300 nan 8.290 nan 0.000 0.522 101 S N -0.671 115.012 115.700 -0.030 0.000 2.593 101 S HA 0.872 5.358 4.470 0.028 0.000 0.297 101 S C 0.349 174.954 174.600 0.007 0.000 1.112 101 S CA 0.026 58.215 58.200 -0.019 0.000 1.043 101 S CB 2.136 65.322 63.200 -0.024 0.000 1.054 101 S HN 1.634 nan 8.310 nan 0.000 0.516 102 G N 1.198 110.012 108.800 0.023 0.000 2.768 102 G HA2 0.503 4.480 3.960 0.028 0.000 0.297 102 G HA3 0.503 4.480 3.960 0.028 0.000 0.297 102 G C -1.868 173.038 174.900 0.010 0.000 1.430 102 G CA -0.936 44.211 45.100 0.078 0.000 1.030 102 G HN 0.510 nan 8.290 nan 0.000 0.553 103 Q N 1.059 120.870 119.800 0.019 0.000 2.364 103 Q HA 0.237 4.594 4.340 0.028 0.000 0.267 103 Q C 0.540 176.563 176.000 0.038 0.000 0.999 103 Q CA -0.527 55.264 55.803 -0.020 0.000 0.886 103 Q CB 0.970 29.702 28.738 -0.010 0.000 1.243 103 Q HN 0.562 nan 8.270 nan 0.000 0.415 104 Y N 0.830 121.107 120.300 -0.039 0.000 2.193 104 Y HA -0.265 4.302 4.550 0.028 0.000 0.285 104 Y C 2.430 178.279 175.900 -0.085 0.000 1.166 104 Y CA 1.486 59.553 58.100 -0.055 0.000 1.181 104 Y CB -0.573 37.858 38.460 -0.049 0.000 0.976 104 Y HN 0.789 nan 8.280 nan 0.000 0.520 105 S N -1.116 114.628 115.700 0.073 0.000 2.382 105 S HA -0.172 4.314 4.470 0.028 0.000 0.228 105 S C 2.116 176.639 174.600 -0.128 0.000 1.027 105 S CA 1.895 60.078 58.200 -0.028 0.000 0.991 105 S CB -0.346 62.836 63.200 -0.031 0.000 0.823 105 S HN 0.520 nan 8.310 nan 0.000 0.469 106 T N 2.127 116.577 114.554 -0.173 0.000 2.812 106 T HA 0.108 4.475 4.350 0.028 0.000 0.264 106 T C 1.691 176.149 174.700 -0.402 0.000 1.042 106 T CA 1.306 63.160 62.100 -0.409 0.000 1.140 106 T CB -0.292 68.352 68.868 -0.375 0.000 0.870 106 T HN 0.394 nan 8.240 nan 0.000 0.445 107 I N 0.649 121.131 120.570 -0.146 0.000 2.226 107 I HA -0.150 4.037 4.170 0.028 0.000 0.245 107 I C 2.191 178.255 176.117 -0.088 0.000 1.100 107 I CA 1.321 62.583 61.300 -0.064 0.000 1.374 107 I CB -0.387 37.660 38.000 0.080 0.000 1.057 107 I HN 0.218 nan 8.210 nan 0.000 0.413 108 I N 0.724 121.238 120.570 -0.094 0.000 2.179 108 I HA -0.301 3.886 4.170 0.028 0.000 0.242 108 I C 2.810 178.875 176.117 -0.086 0.000 1.088 108 I CA 1.394 62.638 61.300 -0.092 0.000 1.357 108 I CB -0.474 37.470 38.000 -0.093 0.000 1.051 108 I HN 0.188 nan 8.210 nan 0.000 0.409 109 A N 0.860 123.592 122.820 -0.147 0.000 1.908 109 A HA -0.176 4.160 4.320 0.028 0.000 0.218 109 A C 2.431 180.024 177.584 0.015 0.000 1.181 109 A CA 2.042 54.016 52.037 -0.105 0.000 0.627 109 A CB -1.490 17.370 19.000 -0.234 0.000 0.818 109 A HN 0.483 nan 8.150 nan 0.000 0.445 110 G N -0.902 107.843 108.800 -0.092 0.000 2.422 110 G HA2 -0.208 3.769 3.960 0.028 0.000 0.218 110 G HA3 -0.208 3.769 3.960 0.028 0.000 0.218 110 G C 1.646 176.644 174.900 0.164 0.000 1.146 110 G CA 1.152 46.337 45.100 0.141 0.000 0.769 110 G HN 0.470 nan 8.290 nan 0.000 0.547 111 M N 0.470 120.101 119.600 0.052 0.000 2.099 111 M HA -0.035 4.462 4.480 0.028 0.000 0.262 111 M C 2.090 178.391 176.300 0.001 0.000 1.067 111 M CA 1.338 56.646 55.300 0.013 0.000 1.124 111 M CB -0.309 32.278 32.600 -0.022 0.000 1.353 111 M HN 0.067 nan 8.290 nan 0.000 0.410 112 D N 0.052 120.463 120.400 0.019 0.000 2.178 112 D HA -0.151 4.506 4.640 0.028 0.000 0.201 112 D C 1.662 177.976 176.300 0.023 0.000 0.980 112 D CA 1.099 55.102 54.000 0.006 0.000 0.842 112 D CB -0.328 40.478 40.800 0.010 0.000 0.948 112 D HN 0.299 nan 8.370 nan 0.000 0.472 113 F N 1.516 121.450 119.950 -0.027 0.000 2.095 113 F HA -0.244 4.299 4.527 0.028 0.000 0.298 113 F C 2.172 177.904 175.800 -0.114 0.000 1.104 113 F CA 1.181 59.165 58.000 -0.026 0.000 1.232 113 F CB -0.243 38.789 39.000 0.054 0.000 0.987 113 F HN -0.222 nan 8.300 nan 0.000 0.475 114 V N 0.814 120.608 119.914 -0.201 0.000 2.407 114 V HA -0.312 3.824 4.120 0.028 0.000 0.248 114 V C 2.781 178.569 176.094 -0.511 0.000 1.055 114 V CA 1.737 63.688 62.300 -0.581 0.000 1.049 114 V CB -1.614 29.859 31.823 -0.583 0.000 0.662 114 V HN 0.532 nan 8.190 nan 0.000 0.455 115 A N -0.822 121.821 122.820 -0.295 0.000 1.940 115 A HA -0.241 4.096 4.320 0.028 0.000 0.219 115 A C 2.545 180.000 177.584 -0.215 0.000 1.176 115 A CA 2.367 54.279 52.037 -0.209 0.000 0.631 115 A CB -0.591 18.332 19.000 -0.128 0.000 0.814 115 A HN 0.497 nan 8.150 nan 0.000 0.446 116 S N -0.846 114.695 115.700 -0.265 0.000 2.388 116 S HA -0.125 4.362 4.470 0.028 0.000 0.223 116 S C 1.784 176.189 174.600 -0.325 0.000 1.034 116 S CA 1.312 59.362 58.200 -0.248 0.000 0.963 116 S CB -0.379 62.692 63.200 -0.214 0.000 0.827 116 S HN 0.606 nan 8.310 nan 0.000 0.481 117 D N 1.430 121.491 120.400 -0.566 0.000 2.221 117 D HA -0.158 4.498 4.640 0.028 0.000 0.204 117 D C 2.006 178.156 176.300 -0.251 0.000 0.982 117 D CA 1.386 55.046 54.000 -0.568 0.000 0.857 117 D CB -0.152 40.022 40.800 -1.043 0.000 0.934 117 D HN 0.682 nan 8.370 nan 0.000 0.475 118 K N -0.203 120.094 120.400 -0.172 0.000 2.280 118 K HA -0.143 4.194 4.320 0.028 0.000 0.202 118 K C 1.304 177.887 176.600 -0.029 0.000 1.047 118 K CA 1.457 57.752 56.287 0.014 0.000 0.942 118 K CB -0.424 32.101 32.500 0.041 0.000 0.739 118 K HN 0.166 nan 8.250 nan 0.000 0.457 119 N N 0.616 119.266 118.700 -0.083 0.000 2.550 119 N HA -0.023 4.734 4.740 0.028 0.000 0.186 119 N C 0.567 176.036 175.510 -0.068 0.000 1.110 119 N CA 0.372 53.383 53.050 -0.066 0.000 0.912 119 N CB 0.093 38.536 38.487 -0.074 0.000 0.968 119 N HN 0.259 nan 8.380 nan 0.000 0.448 120 N N 0.235 118.878 118.700 -0.095 0.000 2.203 120 N HA 0.107 4.864 4.740 0.028 0.000 0.207 120 N C -0.493 174.956 175.510 -0.101 0.000 1.130 120 N CA 0.242 53.234 53.050 -0.096 0.000 0.861 120 N CB 0.538 38.954 38.487 -0.120 0.000 1.005 120 N HN 0.110 nan 8.380 nan 0.000 0.507 121 R N 0.292 120.746 120.500 -0.076 0.000 2.854 121 R HA 0.352 4.709 4.340 0.028 0.000 0.271 121 R C -0.693 175.631 176.300 0.039 0.000 0.996 121 R CA -0.721 55.351 56.100 -0.046 0.000 0.961 121 R CB 0.522 30.765 30.300 -0.096 0.000 1.182 121 R HN -0.115 nan 8.270 nan 0.000 0.479 122 N N 0.033 118.782 118.700 0.081 0.000 2.485 122 N HA 0.248 5.004 4.740 0.028 0.000 0.243 122 N C -1.165 174.397 175.510 0.086 0.000 0.987 122 N CA -0.107 52.983 53.050 0.067 0.000 0.940 122 N CB 0.485 39.001 38.487 0.048 0.000 1.122 122 N HN 0.440 nan 8.380 nan 0.000 0.509 123 c N 4.834 123.477 118.600 0.071 0.000 3.471 123 c HA 0.273 4.859 4.570 0.028 0.000 0.191 123 c C -1.090 173.020 174.090 0.033 0.000 1.480 123 c CA -0.910 55.457 56.329 0.063 0.000 1.281 123 c CB 0.559 43.134 42.510 0.109 0.000 1.898 123 c HN 0.624 nan 8.230 nan 0.000 0.533 124 P HA -0.141 nan 4.420 nan 0.000 0.219 124 P C 1.263 178.561 177.300 -0.004 0.000 1.146 124 P CA 1.500 64.603 63.100 0.005 0.000 0.808 124 P CB 0.279 31.979 31.700 -0.001 0.000 0.779 125 K N -0.676 119.720 120.400 -0.008 0.000 2.400 125 K HA 0.297 4.634 4.320 0.028 0.000 0.194 125 K C 1.332 177.924 176.600 -0.014 0.000 1.033 125 K CA 0.611 56.885 56.287 -0.021 0.000 1.021 125 K CB 0.203 32.683 32.500 -0.034 0.000 0.808 125 K HN 0.282 nan 8.250 nan 0.000 0.505 126 G N -0.107 108.697 108.800 0.006 0.000 2.340 126 G HA2 0.009 3.986 3.960 0.028 0.000 0.527 126 G HA3 0.009 3.986 3.960 0.028 0.000 0.527 126 G C -1.642 173.286 174.900 0.047 0.000 1.381 126 G CA -0.947 44.165 45.100 0.020 0.000 1.001 126 G HN -0.128 nan 8.290 nan 0.000 0.626 127 V N -0.259 119.696 119.914 0.070 0.000 2.656 127 V HA 0.799 4.935 4.120 0.028 0.000 0.307 127 V C 0.109 176.273 176.094 0.116 0.000 1.051 127 V CA -0.761 61.616 62.300 0.128 0.000 0.893 127 V CB 1.636 33.565 31.823 0.176 0.000 0.999 127 V HN 0.998 nan 8.190 nan 0.000 0.426 128 V N 2.446 122.447 119.914 0.145 0.000 2.914 128 V HA 0.943 5.080 4.120 0.028 0.000 0.314 128 V C -0.023 176.182 176.094 0.184 0.000 1.084 128 V CA -0.622 61.750 62.300 0.120 0.000 0.963 128 V CB 2.098 33.968 31.823 0.078 0.000 1.025 128 V HN 1.059 nan 8.190 nan 0.000 0.432 129 A N 1.765 124.665 122.820 0.133 0.000 2.356 129 A HA 0.806 5.142 4.320 0.028 0.000 0.310 129 A C -0.509 177.135 177.584 0.100 0.000 1.075 129 A CA -0.497 51.628 52.037 0.147 0.000 0.746 129 A CB 1.858 20.911 19.000 0.089 0.000 1.221 129 A HN 0.717 nan 8.150 nan 0.000 0.443 130 S N 1.866 117.627 115.700 0.101 0.000 2.474 130 S HA 0.626 5.113 4.470 0.028 0.000 0.321 130 S C -0.900 173.747 174.600 0.078 0.000 1.080 130 S CA -0.386 57.859 58.200 0.076 0.000 1.106 130 S CB -0.043 63.191 63.200 0.058 0.000 0.984 130 S HN 0.565 nan 8.310 nan 0.000 0.464 131 L N 4.652 125.919 121.223 0.074 0.000 2.387 131 L HA 0.375 4.731 4.340 0.028 0.000 0.259 131 L C 0.073 176.998 176.870 0.091 0.000 1.050 131 L CA -0.284 54.603 54.840 0.078 0.000 0.922 131 L CB 1.378 43.474 42.059 0.062 0.000 1.280 131 L HN 0.530 nan 8.230 nan 0.000 0.449 132 S N 4.478 120.250 115.700 0.121 0.000 3.965 132 S HA 0.495 4.981 4.470 0.028 0.000 0.195 132 S C -0.273 174.434 174.600 0.179 0.000 1.449 132 S CA -0.412 57.882 58.200 0.157 0.000 0.965 132 S CB -0.559 62.773 63.200 0.219 0.000 1.459 132 S HN 0.406 nan 8.310 nan 0.000 0.476 133 L N -2.037 119.257 121.223 0.118 0.000 2.765 133 L HA 1.085 5.442 4.340 0.028 0.000 0.263 133 L C -0.340 176.588 176.870 0.097 0.000 1.068 133 L CA -0.825 54.079 54.840 0.106 0.000 0.903 133 L CB 0.676 42.817 42.059 0.136 0.000 1.512 133 L HN 0.231 nan 8.230 nan 0.000 0.404 134 G N -2.331 106.540 108.800 0.118 0.000 2.328 134 G HA2 0.661 4.638 3.960 0.028 0.000 0.299 134 G HA3 0.661 4.638 3.960 0.028 0.000 0.299 134 G C -1.070 173.952 174.900 0.204 0.000 1.435 134 G CA 0.236 45.441 45.100 0.175 0.000 0.865 134 G HN 1.507 nan 8.290 nan 0.000 0.601 135 G N -1.510 107.489 108.800 0.332 0.000 2.753 135 G HA2 0.838 4.814 3.960 0.028 0.000 0.303 135 G HA3 0.838 4.814 3.960 0.028 0.000 0.303 135 G C 0.367 175.510 174.900 0.405 0.000 1.242 135 G CA 0.490 45.769 45.100 0.297 0.000 0.810 135 G HN 1.699 nan 8.290 nan 0.000 0.515 136 G N -1.454 107.507 108.800 0.269 0.000 2.636 136 G HA2 0.394 4.371 3.960 0.028 0.000 0.246 136 G HA3 0.394 4.371 3.960 0.028 0.000 0.246 136 G C -0.274 174.730 174.900 0.173 0.000 1.216 136 G CA -0.154 45.023 45.100 0.128 0.000 0.854 136 G HN 0.750 nan 8.290 nan 0.000 0.572 137 Y N 0.603 120.876 120.300 -0.044 0.000 2.810 137 Y HA 0.283 4.849 4.550 0.028 0.000 0.332 137 Y C 0.650 176.553 175.900 0.003 0.000 1.243 137 Y CA 1.048 59.130 58.100 -0.030 0.000 1.537 137 Y CB 0.531 38.947 38.460 -0.073 0.000 1.265 137 Y HN 0.467 nan 8.280 nan 0.000 0.572 138 S N 3.887 119.110 115.700 -0.794 0.000 2.720 138 S HA 0.260 4.747 4.470 0.028 0.000 0.278 138 S C 0.494 174.618 174.600 -0.794 0.000 1.172 138 S CA -0.221 57.620 58.200 -0.598 0.000 1.019 138 S CB 0.612 63.519 63.200 -0.488 0.000 1.049 138 S HN 0.905 nan 8.310 nan 0.000 0.483 139 S N 3.864 119.243 115.700 -0.534 0.000 2.399 139 S HA -0.092 4.395 4.470 0.028 0.000 0.231 139 S C 1.745 176.204 174.600 -0.234 0.000 1.022 139 S CA 1.626 59.646 58.200 -0.301 0.000 0.983 139 S CB -0.612 62.567 63.200 -0.034 0.000 0.803 139 S HN 0.614 nan 8.310 nan 0.000 0.480 140 S N 1.321 116.888 115.700 -0.222 0.000 2.368 140 S HA 0.016 4.503 4.470 0.028 0.000 0.224 140 S C 1.958 176.413 174.600 -0.242 0.000 1.029 140 S CA 1.125 59.215 58.200 -0.184 0.000 0.988 140 S CB -0.537 62.578 63.200 -0.142 0.000 0.838 140 S HN 0.435 nan 8.310 nan 0.000 0.462 141 V N 2.862 122.545 119.914 -0.385 0.000 2.307 141 V HA -0.162 3.975 4.120 0.028 0.000 0.245 141 V C 2.099 178.021 176.094 -0.286 0.000 1.045 141 V CA 1.608 63.654 62.300 -0.423 0.000 1.024 141 V CB -0.855 30.511 31.823 -0.761 0.000 0.651 141 V HN 0.383 nan 8.190 nan 0.000 0.449 142 N N 0.026 118.547 118.700 -0.298 0.000 2.120 142 N HA -0.157 4.599 4.740 0.028 0.000 0.188 142 N C 2.128 177.563 175.510 -0.124 0.000 1.024 142 N CA 1.792 54.727 53.050 -0.190 0.000 0.852 142 N CB -0.588 37.785 38.487 -0.190 0.000 1.003 142 N HN 0.416 nan 8.380 nan 0.000 0.424 143 S N -0.008 115.616 115.700 -0.126 0.000 2.382 143 S HA -0.016 4.471 4.470 0.028 0.000 0.228 143 S C 1.917 176.471 174.600 -0.077 0.000 1.027 143 S CA 1.198 59.349 58.200 -0.083 0.000 0.991 143 S CB -0.280 62.875 63.200 -0.075 0.000 0.823 143 S HN 0.398 nan 8.310 nan 0.000 0.469 144 A N 1.321 124.082 122.820 -0.097 0.000 1.902 144 A HA 0.190 4.527 4.320 0.028 0.000 0.217 144 A C 2.470 180.014 177.584 -0.067 0.000 1.181 144 A CA 1.842 53.831 52.037 -0.080 0.000 0.623 144 A CB -1.389 17.555 19.000 -0.094 0.000 0.818 144 A HN 0.746 nan 8.150 nan 0.000 0.443 145 A N -0.151 122.626 122.820 -0.073 0.000 1.902 145 A HA 0.155 4.492 4.320 0.028 0.000 0.217 145 A C 2.496 180.057 177.584 -0.038 0.000 1.181 145 A CA 2.091 54.098 52.037 -0.050 0.000 0.623 145 A CB -0.991 17.980 19.000 -0.049 0.000 0.818 145 A HN 1.061 nan 8.150 nan 0.000 0.443 146 A N -0.225 122.571 122.820 -0.040 0.000 1.902 146 A HA -0.165 4.172 4.320 0.028 0.000 0.217 146 A C 2.252 179.820 177.584 -0.028 0.000 1.181 146 A CA 1.505 53.525 52.037 -0.027 0.000 0.623 146 A CB -0.460 18.525 19.000 -0.025 0.000 0.818 146 A HN 0.553 nan 8.150 nan 0.000 0.443 147 R N -1.240 119.239 120.500 -0.036 0.000 2.081 147 R HA -0.107 4.250 4.340 0.028 0.000 0.235 147 R C 2.120 178.396 176.300 -0.040 0.000 1.131 147 R CA 1.393 57.471 56.100 -0.036 0.000 0.960 147 R CB -0.603 29.672 30.300 -0.041 0.000 0.856 147 R HN 0.483 nan 8.270 nan 0.000 0.436 148 L N 1.456 122.652 121.223 -0.045 0.000 2.012 148 L HA -0.228 4.129 4.340 0.028 0.000 0.210 148 L C 2.414 179.261 176.870 -0.039 0.000 1.073 148 L CA 1.907 56.715 54.840 -0.053 0.000 0.748 148 L CB -0.680 41.347 42.059 -0.054 0.000 0.891 148 L HN 0.075 nan 8.230 nan 0.000 0.431 149 Q N -0.289 119.496 119.800 -0.024 0.000 2.061 149 Q HA -0.200 4.157 4.340 0.028 0.000 0.204 149 Q C 2.360 178.353 176.000 -0.012 0.000 0.984 149 Q CA 2.574 58.370 55.803 -0.011 0.000 0.846 149 Q CB -0.526 28.210 28.738 -0.003 0.000 0.902 149 Q HN 0.739 nan 8.270 nan 0.000 0.421 150 S N -0.516 115.175 115.700 -0.016 0.000 2.400 150 S HA -0.195 4.291 4.470 0.028 0.000 0.232 150 S C 1.989 176.577 174.600 -0.019 0.000 1.025 150 S CA 1.373 59.564 58.200 -0.014 0.000 0.993 150 S CB -0.941 62.249 63.200 -0.016 0.000 0.808 150 S HN 0.533 nan 8.310 nan 0.000 0.478 151 S N 0.888 116.571 115.700 -0.028 0.000 2.555 151 S HA 0.347 4.834 4.470 0.028 0.000 0.230 151 S C 1.441 176.024 174.600 -0.028 0.000 0.978 151 S CA 0.581 58.760 58.200 -0.035 0.000 0.934 151 S CB -0.720 62.447 63.200 -0.055 0.000 0.766 151 S HN 1.698 nan 8.310 nan 0.000 0.533 152 G N -0.359 108.430 108.800 -0.018 0.000 2.181 152 G HA2 -0.099 3.877 3.960 0.028 0.000 0.152 152 G HA3 -0.099 3.877 3.960 0.028 0.000 0.152 152 G C -0.345 174.556 174.900 0.002 0.000 1.026 152 G CA -0.256 44.839 45.100 -0.007 0.000 0.699 152 G HN 0.689 nan 8.290 nan 0.000 0.497 153 V N 1.878 121.791 119.914 -0.001 0.000 2.495 153 V HA 0.653 4.790 4.120 0.028 0.000 0.298 153 V C 0.686 176.793 176.094 0.022 0.000 1.031 153 V CA -1.021 61.287 62.300 0.014 0.000 0.871 153 V CB 1.829 33.645 31.823 -0.012 0.000 0.988 153 V HN 0.431 nan 8.190 nan 0.000 0.432 154 M N 5.874 125.497 119.600 0.039 0.000 2.350 154 M HA 0.277 4.773 4.480 0.028 0.000 0.338 154 M C -0.948 175.380 176.300 0.046 0.000 1.559 154 M CA 0.273 55.598 55.300 0.042 0.000 1.217 154 M CB 0.577 33.206 32.600 0.050 0.000 1.808 154 M HN 0.443 nan 8.290 nan 0.000 0.458 155 V N 5.921 125.857 119.914 0.035 0.000 2.364 155 V HA 0.577 4.714 4.120 0.028 0.000 0.272 155 V C 0.306 176.423 176.094 0.039 0.000 1.036 155 V CA -0.776 61.544 62.300 0.034 0.000 0.880 155 V CB 0.797 32.630 31.823 0.017 0.000 0.991 155 V HN 0.903 nan 8.190 nan 0.000 0.460 156 A N 5.480 128.328 122.820 0.047 0.000 2.303 156 A HA 0.877 5.214 4.320 0.028 0.000 0.320 156 A C -0.461 177.150 177.584 0.045 0.000 1.192 156 A CA -0.525 51.539 52.037 0.046 0.000 0.821 156 A CB 1.519 20.552 19.000 0.056 0.000 1.188 156 A HN 1.319 nan 8.150 nan 0.000 0.492 157 V N -0.028 119.907 119.914 0.035 0.000 2.823 157 V HA 0.914 5.050 4.120 0.028 0.000 0.312 157 V C 0.238 176.350 176.094 0.029 0.000 1.072 157 V CA -0.526 61.796 62.300 0.036 0.000 0.937 157 V CB 1.221 33.062 31.823 0.029 0.000 1.013 157 V HN 1.710 nan 8.190 nan 0.000 0.430 158 A N 2.923 125.767 122.820 0.039 0.000 2.477 158 A HA 0.704 5.041 4.320 0.028 0.000 0.246 158 A C 1.465 179.051 177.584 0.002 0.000 1.078 158 A CA 0.241 52.295 52.037 0.029 0.000 0.770 158 A CB 0.703 19.730 19.000 0.044 0.000 1.011 158 A HN 2.142 nan 8.150 nan 0.000 0.494 159 A N 2.146 124.950 122.820 -0.026 0.000 2.015 159 A HA 0.454 4.791 4.320 0.028 0.000 0.219 159 A C 1.471 179.001 177.584 -0.089 0.000 1.163 159 A CA 1.584 53.588 52.037 -0.055 0.000 0.646 159 A CB -0.839 18.101 19.000 -0.101 0.000 0.806 159 A HN 2.836 nan 8.150 nan 0.000 0.448 160 G N -1.604 107.149 108.800 -0.077 0.000 2.539 160 G HA2 0.016 3.993 3.960 0.028 0.000 0.686 160 G HA3 0.016 3.993 3.960 0.028 0.000 0.686 160 G C -0.775 174.075 174.900 -0.083 0.000 1.258 160 G CA -0.237 44.765 45.100 -0.163 0.000 0.846 160 G HN 0.227 nan 8.290 nan 0.000 0.647 161 N N 0.896 119.545 118.700 -0.085 0.000 2.458 161 N HA 0.161 4.917 4.740 0.028 0.000 0.274 161 N C 0.786 176.318 175.510 0.037 0.000 1.242 161 N CA -0.354 52.738 53.050 0.070 0.000 0.904 161 N CB 0.309 38.761 38.487 -0.059 0.000 1.206 161 N HN 0.531 nan 8.380 nan 0.000 0.510 162 N N 0.756 119.415 118.700 -0.068 0.000 2.236 162 N HA -0.002 4.755 4.740 0.028 0.000 0.196 162 N C -0.046 175.493 175.510 0.048 0.000 1.114 162 N CA -0.049 52.976 53.050 -0.041 0.000 0.859 162 N CB 0.342 38.737 38.487 -0.154 0.000 0.982 162 N HN 0.363 nan 8.380 nan 0.000 0.493 163 N N 0.662 119.419 118.700 0.093 0.000 2.714 163 N HA -0.235 4.522 4.740 0.028 0.000 0.252 163 N C -0.844 174.783 175.510 0.196 0.000 1.014 163 N CA 0.203 53.368 53.050 0.191 0.000 0.735 163 N CB -0.529 38.074 38.487 0.194 0.000 0.924 163 N HN 0.342 nan 8.380 nan 0.000 0.540 164 A N 0.115 122.860 122.820 -0.126 0.000 2.564 164 A HA 0.410 4.746 4.320 0.028 0.000 0.288 164 A C -1.012 176.076 177.584 -0.827 0.000 1.164 164 A CA -0.634 51.236 52.037 -0.279 0.000 0.712 164 A CB 1.242 20.265 19.000 0.038 0.000 1.303 164 A HN 0.306 nan 8.150 nan 0.000 0.418 165 D N 0.965 121.054 120.400 -0.517 0.000 2.371 165 D HA 0.343 5.000 4.640 0.028 0.000 0.256 165 D C 1.218 177.492 176.300 -0.043 0.000 1.193 165 D CA 0.729 54.520 54.000 -0.349 0.000 0.881 165 D CB 1.453 42.227 40.800 -0.043 0.000 1.143 165 D HN 0.579 nan 8.370 nan 0.000 0.473 166 A N 4.662 127.458 122.820 -0.040 0.000 2.216 166 A HA -0.166 4.171 4.320 0.028 0.000 0.214 166 A C 1.959 179.661 177.584 0.197 0.000 1.160 166 A CA 0.895 53.018 52.037 0.144 0.000 0.725 166 A CB -0.301 18.719 19.000 0.034 0.000 0.784 166 A HN 0.749 nan 8.150 nan 0.000 0.472 167 R N -0.128 120.435 120.500 0.105 0.000 2.200 167 R HA -0.091 4.266 4.340 0.028 0.000 0.234 167 R C 0.801 177.133 176.300 0.053 0.000 1.127 167 R CA 2.007 58.151 56.100 0.072 0.000 0.989 167 R CB -0.780 29.532 30.300 0.020 0.000 0.869 167 R HN 0.535 nan 8.270 nan 0.000 0.459 168 N N -0.984 117.714 118.700 -0.003 0.000 2.268 168 N HA 0.111 4.868 4.740 0.028 0.000 0.204 168 N C -1.161 174.062 175.510 -0.478 0.000 1.124 168 N CA -0.186 52.716 53.050 -0.246 0.000 0.838 168 N CB 0.345 38.594 38.487 -0.396 0.000 0.994 168 N HN 0.154 nan 8.380 nan 0.000 0.489 169 Y N -0.912 119.472 120.300 0.140 0.000 2.545 169 Y HA 0.522 5.090 4.550 0.029 0.000 0.348 169 Y C -0.189 175.766 175.900 0.091 0.000 1.002 169 Y CA -1.033 57.137 58.100 0.117 0.000 1.039 169 Y CB 1.935 40.434 38.460 0.065 0.000 1.271 169 Y HN -0.271 nan 8.280 nan 0.000 0.467 170 S N 2.355 118.170 115.700 0.191 0.000 2.536 170 S HA 0.337 4.824 4.470 0.028 0.000 0.287 170 S C -2.428 172.196 174.600 0.040 0.000 1.101 170 S CA -1.294 56.911 58.200 0.008 0.000 0.950 170 S CB 2.133 65.184 63.200 -0.249 0.000 1.056 170 S HN 0.480 nan 8.310 nan 0.000 0.481 171 P HA 0.137 nan 4.420 nan 0.000 0.249 171 P C 0.975 178.284 177.300 0.015 0.000 1.241 171 P CA 0.130 63.206 63.100 -0.039 0.000 0.781 171 P CB -0.161 31.514 31.700 -0.043 0.000 1.088 172 A N 1.738 124.595 122.820 0.061 0.000 1.948 172 A HA -0.213 4.124 4.320 0.028 0.000 0.220 172 A C 2.296 179.923 177.584 0.071 0.000 1.177 172 A CA 2.470 54.546 52.037 0.065 0.000 0.636 172 A CB -1.467 17.586 19.000 0.088 0.000 0.815 172 A HN 0.426 nan 8.150 nan 0.000 0.449 173 S N -0.580 115.183 115.700 0.104 0.000 2.603 173 S HA 0.088 4.574 4.470 0.028 0.000 0.220 173 S C 0.557 175.215 174.600 0.097 0.000 0.967 173 S CA 0.487 58.763 58.200 0.126 0.000 0.920 173 S CB -0.205 63.132 63.200 0.228 0.000 0.773 173 S HN 0.501 nan 8.310 nan 0.000 0.529 174 E N 3.147 123.376 120.200 0.049 0.000 2.265 174 E HA 0.237 4.603 4.350 0.028 0.000 0.272 174 E C -1.884 174.735 176.600 0.032 0.000 1.067 174 E CA -2.340 54.077 56.400 0.029 0.000 0.900 174 E CB 0.855 30.550 29.700 -0.008 0.000 1.017 174 E HN 0.101 nan 8.360 nan 0.000 0.431 175 P HA -0.126 nan 4.420 nan 0.000 0.218 175 P C 0.772 178.087 177.300 0.025 0.000 1.149 175 P CA 1.331 64.451 63.100 0.033 0.000 0.817 175 P CB 0.182 31.901 31.700 0.033 0.000 0.785 176 S N -1.703 114.008 115.700 0.019 0.000 2.562 176 S HA 0.087 4.574 4.470 0.028 0.000 0.221 176 S C 0.848 175.458 174.600 0.017 0.000 0.975 176 S CA -0.060 58.150 58.200 0.017 0.000 0.918 176 S CB -1.276 61.931 63.200 0.011 0.000 0.772 176 S HN 0.054 nan 8.310 nan 0.000 0.531 177 V N -1.896 118.028 119.914 0.016 0.000 3.096 177 V HA 0.610 4.747 4.120 0.028 0.000 0.319 177 V C 0.178 176.285 176.094 0.023 0.000 1.082 177 V CA -1.462 60.848 62.300 0.018 0.000 1.022 177 V CB 0.918 32.748 31.823 0.011 0.000 1.103 177 V HN 0.255 nan 8.190 nan 0.000 0.455 178 c N 2.331 120.947 118.600 0.027 0.000 2.256 178 c HA 0.619 5.206 4.570 0.028 0.000 0.333 178 c C 0.726 174.825 174.090 0.015 0.000 1.183 178 c CA 0.113 56.459 56.329 0.028 0.000 1.692 178 c CB -0.998 41.537 42.510 0.041 0.000 2.274 178 c HN 1.012 nan 8.230 nan 0.000 0.509 179 T N 5.325 119.879 114.554 -0.001 0.000 2.743 179 T HA 0.405 4.772 4.350 0.028 0.000 0.293 179 T C -0.214 174.441 174.700 -0.075 0.000 0.945 179 T CA -0.205 61.880 62.100 -0.023 0.000 1.030 179 T CB 0.887 69.744 68.868 -0.018 0.000 0.912 179 T HN 0.482 nan 8.240 nan 0.000 0.483 180 V N 3.449 123.314 119.914 -0.081 0.000 2.357 180 V HA 0.649 4.786 4.120 0.028 0.000 0.284 180 V C 0.865 176.834 176.094 -0.207 0.000 1.018 180 V CA -0.847 61.377 62.300 -0.127 0.000 0.841 180 V CB 1.422 33.230 31.823 -0.025 0.000 0.991 180 V HN 1.000 nan 8.190 nan 0.000 0.437 181 G N 3.023 111.514 108.800 -0.515 0.000 2.547 181 G HA2 0.703 4.680 3.960 0.028 0.000 0.291 181 G HA3 0.703 4.680 3.960 0.028 0.000 0.291 181 G C -0.392 174.442 174.900 -0.110 0.000 1.211 181 G CA -0.157 44.601 45.100 -0.570 0.000 0.950 181 G HN 1.076 nan 8.290 nan 0.000 0.504 182 A N -0.179 122.760 122.820 0.199 0.000 2.337 182 A HA 0.808 5.144 4.320 0.028 0.000 0.329 182 A C 0.241 178.015 177.584 0.316 0.000 1.146 182 A CA -0.122 52.079 52.037 0.273 0.000 0.800 182 A CB 1.411 20.571 19.000 0.266 0.000 1.220 182 A HN 1.607 nan 8.150 nan 0.000 0.472 183 S N 0.806 116.666 115.700 0.266 0.000 2.638 183 S HA 0.789 5.276 4.470 0.028 0.000 0.302 183 S C -0.784 173.961 174.600 0.242 0.000 1.096 183 S CA -0.465 57.839 58.200 0.174 0.000 0.953 183 S CB 1.602 64.893 63.200 0.152 0.000 1.107 183 S HN 0.858 nan 8.310 nan 0.000 0.503 184 D N -0.513 119.941 120.400 0.090 0.000 2.494 184 D HA 0.321 4.978 4.640 0.028 0.000 0.259 184 D C 0.848 176.817 176.300 -0.552 0.000 1.109 184 D CA -1.125 52.835 54.000 -0.068 0.000 1.040 184 D CB 0.693 41.450 40.800 -0.072 0.000 1.175 184 D HN 0.544 nan 8.370 nan 0.000 0.584 185 R N -0.715 118.990 120.500 -1.325 0.000 2.285 185 R HA -0.099 4.257 4.340 0.028 0.000 0.213 185 R C 0.104 175.784 176.300 -1.033 0.000 1.068 185 R CA 0.759 55.770 56.100 -1.814 0.000 1.004 185 R CB -0.210 28.817 30.300 -2.121 0.000 0.873 185 R HN 0.542 nan 8.270 nan 0.000 0.467 186 Y N 0.515 120.589 120.300 -0.377 0.000 2.607 186 Y HA 0.215 4.774 4.550 0.015 0.000 0.266 186 Y C -0.196 175.613 175.900 -0.150 0.000 1.178 186 Y CA -0.674 57.299 58.100 -0.213 0.000 1.226 186 Y CB 0.450 38.805 38.460 -0.176 0.000 1.144 186 Y HN 0.068 nan 8.280 nan 0.000 0.528 187 D N 0.410 120.769 120.400 -0.068 0.000 2.870 187 D HA -0.212 4.445 4.640 0.028 0.000 0.228 187 D C -0.165 176.101 176.300 -0.058 0.000 1.147 187 D CA 0.597 54.572 54.000 -0.042 0.000 0.757 187 D CB -0.898 39.884 40.800 -0.031 0.000 1.091 187 D HN 0.417 nan 8.370 nan 0.000 0.429 188 R N 0.304 120.775 120.500 -0.049 0.000 2.404 188 R HA 0.413 4.770 4.340 0.028 0.000 0.291 188 R C 0.830 177.066 176.300 -0.106 0.000 1.025 188 R CA -0.825 55.230 56.100 -0.075 0.000 0.991 188 R CB 1.397 31.668 30.300 -0.048 0.000 1.053 188 R HN 0.047 nan 8.270 nan 0.000 0.479 189 R N 1.499 121.905 120.500 -0.157 0.000 2.537 189 R HA -0.020 4.337 4.340 0.028 0.000 0.281 189 R C -0.582 175.639 176.300 -0.131 0.000 0.988 189 R CA 0.308 56.318 56.100 -0.150 0.000 1.077 189 R CB 0.460 30.675 30.300 -0.141 0.000 0.932 189 R HN 0.571 nan 8.270 nan 0.000 0.409 190 S N 2.381 117.973 115.700 -0.179 0.000 2.558 190 S HA -0.071 4.416 4.470 0.028 0.000 0.288 190 S C 1.450 175.741 174.600 -0.516 0.000 1.318 190 S CA 0.058 57.988 58.200 -0.450 0.000 1.056 190 S CB 1.300 63.971 63.200 -0.881 0.000 0.853 190 S HN 0.826 nan 8.310 nan 0.000 0.505 191 S N 2.228 117.695 115.700 -0.388 0.000 2.419 191 S HA -0.163 4.323 4.470 0.028 0.000 0.233 191 S C 1.303 175.858 174.600 -0.074 0.000 1.016 191 S CA 1.164 59.276 58.200 -0.146 0.000 0.974 191 S CB -0.665 62.529 63.200 -0.010 0.000 0.786 191 S HN 0.830 nan 8.310 nan 0.000 0.492 192 F N 1.396 121.396 119.950 0.082 0.000 2.776 192 F HA 0.509 5.051 4.527 0.025 0.000 0.300 192 F C 0.894 176.741 175.800 0.078 0.000 1.116 192 F CA -0.712 57.328 58.000 0.067 0.000 1.375 192 F CB -0.859 38.164 39.000 0.039 0.000 1.109 192 F HN 0.101 nan 8.300 nan 0.000 0.585 193 S N 1.660 117.276 115.700 -0.139 0.000 2.533 193 S HA 0.119 4.605 4.470 0.028 0.000 0.282 193 S C 0.246 174.947 174.600 0.168 0.000 1.304 193 S CA -0.455 57.794 58.200 0.082 0.000 1.063 193 S CB -0.334 62.905 63.200 0.064 0.000 0.881 193 S HN 0.499 nan 8.310 nan 0.000 0.493 194 N N 2.150 120.891 118.700 0.069 0.000 2.297 194 N HA 0.355 5.112 4.740 0.028 0.000 0.232 194 N C -0.626 174.917 175.510 0.054 0.000 1.311 194 N CA 0.271 53.271 53.050 -0.084 0.000 0.897 194 N CB 0.312 38.682 38.487 -0.195 0.000 1.137 194 N HN 0.742 nan 8.380 nan 0.000 0.449 195 Y N -2.893 117.461 120.300 0.090 0.000 2.974 195 Y HA 0.780 5.347 4.550 0.027 0.000 0.310 195 Y C 0.020 175.981 175.900 0.100 0.000 1.551 195 Y CA -0.861 57.315 58.100 0.126 0.000 1.084 195 Y CB 0.651 39.214 38.460 0.172 0.000 1.446 195 Y HN 0.721 nan 8.280 nan 0.000 0.472 196 G N -0.177 108.852 108.800 0.382 0.000 2.423 196 G HA2 0.167 4.143 3.960 0.028 0.000 0.684 196 G HA3 0.167 4.143 3.960 0.028 0.000 0.684 196 G C 0.330 175.321 174.900 0.150 0.000 1.309 196 G CA -0.083 45.162 45.100 0.241 0.000 0.950 196 G HN 1.582 nan 8.290 nan 0.000 0.587 197 S N -1.347 114.420 115.700 0.113 0.000 2.419 197 S HA -0.096 4.391 4.470 0.028 0.000 0.235 197 S C 2.320 176.957 174.600 0.061 0.000 1.019 197 S CA 2.303 60.549 58.200 0.077 0.000 0.982 197 S CB -0.047 63.190 63.200 0.062 0.000 0.789 197 S HN 1.862 nan 8.310 nan 0.000 0.490 198 V N 0.640 120.588 119.914 0.058 0.000 3.217 198 V HA 0.237 4.373 4.120 0.028 0.000 0.264 198 V C 0.593 176.702 176.094 0.026 0.000 1.135 198 V CA 0.402 62.728 62.300 0.045 0.000 1.142 198 V CB -0.696 31.159 31.823 0.053 0.000 0.754 198 V HN 0.401 nan 8.190 nan 0.000 0.484 199 L N 0.943 122.177 121.223 0.018 0.000 2.456 199 L HA 0.175 4.532 4.340 0.028 0.000 0.272 199 L C 1.281 178.147 176.870 -0.007 0.000 1.189 199 L CA 0.947 55.767 54.840 -0.034 0.000 0.846 199 L CB 0.473 42.481 42.059 -0.086 0.000 1.111 199 L HN 0.225 nan 8.230 nan 0.000 0.475 200 D N 2.023 122.407 120.400 -0.027 0.000 2.422 200 D HA 0.240 4.897 4.640 0.028 0.000 0.218 200 D C -0.065 176.254 176.300 0.032 0.000 1.047 200 D CA 0.561 54.570 54.000 0.014 0.000 0.885 200 D CB 1.308 42.121 40.800 0.021 0.000 1.035 200 D HN 0.257 nan 8.370 nan 0.000 0.502 201 I N -0.626 119.931 120.570 -0.023 0.000 2.897 201 I HA 0.279 4.466 4.170 0.028 0.000 0.299 201 I C -2.019 174.043 176.117 -0.091 0.000 1.527 201 I CA -0.689 60.639 61.300 0.046 0.000 0.979 201 I CB 1.909 39.948 38.000 0.065 0.000 1.360 201 I HN -0.353 nan 8.210 nan 0.000 0.495 202 F N 3.403 123.386 119.950 0.055 0.000 2.492 202 F HA 0.881 5.425 4.527 0.027 0.000 0.327 202 F C 0.760 176.584 175.800 0.040 0.000 1.079 202 F CA -0.198 57.833 58.000 0.050 0.000 0.967 202 F CB 2.200 41.226 39.000 0.043 0.000 1.169 202 F HN 0.497 nan 8.300 nan 0.000 0.472 203 G N 1.273 110.182 108.800 0.182 0.000 2.680 203 G HA2 0.617 4.594 3.960 0.028 0.000 0.290 203 G HA3 0.617 4.594 3.960 0.028 0.000 0.290 203 G C -3.263 171.624 174.900 -0.022 0.000 1.355 203 G CA -2.087 43.041 45.100 0.047 0.000 0.903 203 G HN 0.226 nan 8.290 nan 0.000 0.474 204 P HA 0.194 nan 4.420 nan 0.000 0.263 204 P C 0.640 177.848 177.300 -0.154 0.000 1.195 204 P CA 0.586 63.453 63.100 -0.388 0.000 0.762 204 P CB 1.212 32.157 31.700 -1.259 0.000 0.799 205 G N 1.801 110.715 108.800 0.191 0.000 3.040 205 G HA2 0.044 4.021 3.960 0.028 0.000 0.214 205 G HA3 0.044 4.021 3.960 0.028 0.000 0.214 205 G C -0.136 175.031 174.900 0.446 0.000 1.093 205 G CA 0.119 45.403 45.100 0.307 0.000 0.931 205 G HN 0.416 nan 8.290 nan 0.000 0.632 206 T N 1.581 116.437 114.554 0.504 0.000 2.767 206 T HA 0.484 4.850 4.350 0.028 0.000 0.284 206 T C 0.365 175.365 174.700 0.500 0.000 0.973 206 T CA 0.097 62.478 62.100 0.468 0.000 0.996 206 T CB 1.333 70.397 68.868 0.325 0.000 0.927 206 T HN 0.238 nan 8.240 nan 0.000 0.456 207 S N 2.385 118.294 115.700 0.348 0.000 3.766 207 S HA -0.108 4.379 4.470 0.028 0.000 0.416 207 S C -0.057 174.775 174.600 0.386 0.000 0.902 207 S CA -0.151 58.236 58.200 0.312 0.000 1.283 207 S CB -1.175 62.182 63.200 0.261 0.000 0.891 207 S HN 0.575 nan 8.310 nan 0.000 0.556 208 I N 1.938 122.668 120.570 0.267 0.000 2.307 208 I HA 0.344 4.531 4.170 0.028 0.000 0.289 208 I C 0.274 176.507 176.117 0.193 0.000 1.021 208 I CA -0.728 60.686 61.300 0.190 0.000 1.224 208 I CB 1.027 39.166 38.000 0.231 0.000 1.376 208 I HN 0.384 nan 8.210 nan 0.000 0.470 209 L N 6.602 127.867 121.223 0.070 0.000 2.367 209 L HA 0.476 4.833 4.340 0.028 0.000 0.275 209 L C 0.252 176.927 176.870 -0.325 0.000 1.129 209 L CA 1.068 55.875 54.840 -0.054 0.000 0.839 209 L CB 0.897 42.939 42.059 -0.028 0.000 1.133 209 L HN 0.739 nan 8.230 nan 0.000 0.453 210 S N 1.608 116.946 115.700 -0.603 0.000 2.727 210 S HA 0.611 5.098 4.470 0.028 0.000 0.278 210 S C -0.781 173.366 174.600 -0.755 0.000 1.186 210 S CA -0.088 57.556 58.200 -0.926 0.000 0.836 210 S CB 0.824 63.340 63.200 -1.140 0.000 1.186 210 S HN 0.886 nan 8.310 nan 0.000 0.499 211 T N 0.545 114.760 114.554 -0.565 0.000 2.903 211 T HA 0.382 4.749 4.350 0.028 0.000 0.314 211 T C -0.396 174.375 174.700 0.117 0.000 1.078 211 T CA -0.221 61.674 62.100 -0.341 0.000 1.114 211 T CB 0.340 68.830 68.868 -0.630 0.000 0.987 211 T HN 0.545 nan 8.240 nan 0.000 0.548 212 W N 2.320 123.623 121.300 0.004 0.000 3.047 212 W HA 0.499 5.178 4.660 0.032 0.000 0.341 212 W C -0.433 176.188 176.519 0.169 0.000 1.225 212 W CA -1.657 55.751 57.345 0.105 0.000 1.150 212 W CB 1.622 31.134 29.460 0.086 0.000 1.470 212 W HN 0.926 nan 8.180 nan 0.000 0.578 213 I N 0.711 121.160 120.570 -0.202 0.000 3.060 213 I HA 0.493 4.680 4.170 0.028 0.000 0.285 213 I C 1.128 177.309 176.117 0.106 0.000 1.190 213 I CA 1.002 62.261 61.300 -0.067 0.000 1.363 213 I CB 0.169 38.032 38.000 -0.230 0.000 1.396 213 I HN 0.758 nan 8.210 nan 0.000 0.607 214 G N 2.291 111.124 108.800 0.054 0.000 2.160 214 G HA2 -0.043 3.934 3.960 0.028 0.000 0.251 214 G HA3 -0.043 3.934 3.960 0.028 0.000 0.251 214 G C 0.954 175.848 174.900 -0.010 0.000 1.008 214 G CA 0.304 45.428 45.100 0.040 0.000 0.724 214 G HN 2.263 nan 8.290 nan 0.000 0.514 215 G N -1.568 107.174 108.800 -0.097 0.000 2.221 215 G HA2 0.106 4.083 3.960 0.028 0.000 0.265 215 G HA3 0.106 4.083 3.960 0.028 0.000 0.265 215 G C 0.768 175.544 174.900 -0.207 0.000 1.041 215 G CA 1.559 46.378 45.100 -0.469 0.000 0.807 215 G HN 2.414 nan 8.290 nan 0.000 0.502 216 S N -1.314 114.475 115.700 0.147 0.000 2.776 216 S HA 0.938 5.424 4.470 0.028 0.000 0.306 216 S C 0.070 174.844 174.600 0.291 0.000 1.114 216 S CA 0.483 58.806 58.200 0.206 0.000 0.973 216 S CB 2.452 65.769 63.200 0.195 0.000 1.250 216 S HN 1.674 nan 8.310 nan 0.000 0.549 217 T N -1.799 112.837 114.554 0.137 0.000 2.864 217 T HA 0.827 5.194 4.350 0.028 0.000 0.299 217 T C -1.009 173.661 174.700 -0.050 0.000 1.166 217 T CA -0.859 61.239 62.100 -0.003 0.000 1.007 217 T CB 1.775 70.538 68.868 -0.175 0.000 1.219 217 T HN 0.868 nan 8.240 nan 0.000 0.506 218 R N -0.066 120.379 120.500 -0.090 0.000 2.604 218 R HA 0.610 4.967 4.340 0.028 0.000 0.261 218 R C -1.531 174.753 176.300 -0.026 0.000 1.080 218 R CA -0.326 55.681 56.100 -0.154 0.000 0.917 218 R CB 2.266 32.370 30.300 -0.327 0.000 1.252 218 R HN 0.872 nan 8.270 nan 0.000 0.456 219 S N 4.570 120.228 115.700 -0.069 0.000 2.442 219 S HA 0.746 5.233 4.470 0.028 0.000 0.297 219 S C -0.250 174.299 174.600 -0.086 0.000 1.131 219 S CA -0.593 57.617 58.200 0.018 0.000 1.092 219 S CB 0.107 63.326 63.200 0.032 0.000 0.998 219 S HN 0.459 nan 8.310 nan 0.000 0.478 220 I N 1.069 121.580 120.570 -0.098 0.000 3.264 220 I HA 0.783 4.970 4.170 0.028 0.000 0.315 220 I C -0.726 175.360 176.117 -0.052 0.000 1.154 220 I CA -0.930 60.263 61.300 -0.179 0.000 0.962 220 I CB 2.115 39.897 38.000 -0.363 0.000 1.265 220 I HN 0.417 nan 8.210 nan 0.000 0.463 221 S N 0.287 115.942 115.700 -0.074 0.000 2.542 221 S HA 0.987 5.474 4.470 0.028 0.000 0.293 221 S C -0.302 174.171 174.600 -0.211 0.000 1.089 221 S CA -0.356 57.844 58.200 -0.001 0.000 0.961 221 S CB 1.757 65.006 63.200 0.082 0.000 1.062 221 S HN 1.321 nan 8.310 nan 0.000 0.483 222 G N 0.319 109.079 108.800 -0.066 0.000 2.340 222 G HA2 0.303 4.280 3.960 0.028 0.000 0.300 222 G HA3 0.303 4.280 3.960 0.028 0.000 0.300 222 G C 0.338 175.375 174.900 0.227 0.000 1.488 222 G CA -0.025 44.949 45.100 -0.210 0.000 0.878 222 G HN 0.719 nan 8.290 nan 0.000 0.618 223 T N -1.797 112.915 114.554 0.264 0.000 2.977 223 T HA -0.040 4.327 4.350 0.028 0.000 0.271 223 T C 2.292 177.071 174.700 0.132 0.000 1.105 223 T CA 2.264 64.490 62.100 0.210 0.000 1.116 223 T CB -0.130 68.824 68.868 0.144 0.000 0.878 223 T HN 0.477 nan 8.240 nan 0.000 0.509 224 S N 1.137 116.893 115.700 0.093 0.000 2.419 224 S HA 0.017 4.504 4.470 0.028 0.000 0.235 224 S C 1.728 176.428 174.600 0.166 0.000 1.019 224 S CA 1.276 59.545 58.200 0.116 0.000 0.982 224 S CB -0.376 62.872 63.200 0.081 0.000 0.789 224 S HN 0.397 nan 8.310 nan 0.000 0.490 225 M N 0.452 120.161 119.600 0.182 0.000 2.466 225 M HA 0.308 4.804 4.480 0.028 0.000 0.265 225 M C 2.121 178.598 176.300 0.296 0.000 1.122 225 M CA 0.613 56.057 55.300 0.240 0.000 1.157 225 M CB -0.661 32.091 32.600 0.254 0.000 1.352 225 M HN 0.260 nan 8.290 nan 0.000 0.464 226 A N -0.576 122.389 122.820 0.241 0.000 1.897 226 A HA -0.101 4.236 4.320 0.028 0.000 0.215 226 A C 2.238 179.937 177.584 0.191 0.000 1.181 226 A CA 2.053 54.214 52.037 0.207 0.000 0.620 226 A CB -1.188 17.897 19.000 0.141 0.000 0.821 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 T N 1.026 115.665 114.554 0.142 0.000 2.635 227 T HA -0.109 4.258 4.350 0.028 0.000 0.267 227 T C -0.259 174.499 174.700 0.096 0.000 1.040 227 T CA 1.887 64.048 62.100 0.102 0.000 1.156 227 T CB -1.198 67.722 68.868 0.088 0.000 0.863 227 T HN 0.498 nan 8.240 nan 0.000 0.430 228 P HA -0.091 nan 4.420 nan 0.000 0.222 228 P C 1.166 178.443 177.300 -0.037 0.000 1.147 228 P CA 1.185 64.291 63.100 0.010 0.000 0.790 228 P CB -0.206 31.478 31.700 -0.026 0.000 0.780 229 H N -0.324 118.730 119.070 -0.026 0.000 2.353 229 H HA -0.045 4.527 4.556 0.026 0.000 0.300 229 H C 2.022 177.338 175.328 -0.021 0.000 1.090 229 H CA 1.239 57.250 56.048 -0.062 0.000 1.327 229 H CB -0.531 29.178 29.762 -0.087 0.000 1.383 229 H HN -0.002 nan 8.280 nan 0.000 0.508 230 V N 1.060 121.060 119.914 0.143 0.000 2.379 230 V HA -0.195 3.942 4.120 0.028 0.000 0.245 230 V C 2.825 178.970 176.094 0.085 0.000 1.044 230 V CA 1.335 63.699 62.300 0.107 0.000 1.036 230 V CB -0.880 30.999 31.823 0.094 0.000 0.664 230 V HN 0.437 nan 8.190 nan 0.000 0.453 231 A N 0.701 123.560 122.820 0.065 0.000 1.877 231 A HA -0.111 4.225 4.320 0.028 0.000 0.216 231 A C 2.430 180.039 177.584 0.042 0.000 1.186 231 A CA 2.033 54.102 52.037 0.053 0.000 0.620 231 A CB -1.287 17.739 19.000 0.042 0.000 0.822 231 A HN 0.517 nan 8.150 nan 0.000 0.443 232 G N -0.324 108.484 108.800 0.013 0.000 2.418 232 G HA2 -0.140 3.837 3.960 0.028 0.000 0.217 232 G HA3 -0.140 3.837 3.960 0.028 0.000 0.217 232 G C 1.485 176.421 174.900 0.059 0.000 1.158 232 G CA 1.207 46.308 45.100 0.001 0.000 0.771 232 G HN 0.491 nan 8.290 nan 0.000 0.545 233 L N 1.462 122.728 121.223 0.072 0.000 2.017 233 L HA 0.117 4.474 4.340 0.028 0.000 0.208 233 L C 3.058 180.045 176.870 0.195 0.000 1.073 233 L CA 2.201 57.120 54.840 0.133 0.000 0.745 233 L CB -0.831 41.303 42.059 0.125 0.000 0.894 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 A N -0.387 122.515 122.820 0.137 0.000 1.883 234 A HA -0.164 4.173 4.320 0.028 0.000 0.217 234 A C 2.473 180.111 177.584 0.089 0.000 1.186 234 A CA 2.165 54.270 52.037 0.113 0.000 0.624 234 A CB -1.303 17.749 19.000 0.087 0.000 0.822 234 A HN 0.606 nan 8.150 nan 0.000 0.444 235 A N -1.404 121.466 122.820 0.083 0.000 1.877 235 A HA -0.144 4.193 4.320 0.028 0.000 0.216 235 A C 2.163 179.791 177.584 0.072 0.000 1.186 235 A CA 1.767 53.837 52.037 0.055 0.000 0.620 235 A CB -0.940 18.079 19.000 0.032 0.000 0.822 235 A HN 0.834 nan 8.150 nan 0.000 0.443 236 Y N 0.550 120.846 120.300 -0.007 0.000 2.128 236 Y HA -0.202 4.366 4.550 0.031 0.000 0.284 236 Y C 1.906 177.804 175.900 -0.003 0.000 1.154 236 Y CA 2.093 60.192 58.100 -0.002 0.000 1.149 236 Y CB -0.303 38.168 38.460 0.019 0.000 0.976 236 Y HN 0.212 nan 8.280 nan 0.000 0.505 237 L N -0.623 120.628 121.223 0.047 0.000 2.156 237 L HA -0.210 4.147 4.340 0.028 0.000 0.208 237 L C 2.454 179.223 176.870 -0.168 0.000 1.095 237 L CA 1.344 56.127 54.840 -0.094 0.000 0.770 237 L CB -0.442 41.634 42.059 0.028 0.000 0.914 237 L HN 0.336 nan 8.230 nan 0.000 0.439 238 M N -0.555 118.985 119.600 -0.101 0.000 2.132 238 M HA -0.158 4.339 4.480 0.028 0.000 0.263 238 M C 2.449 178.683 176.300 -0.110 0.000 1.065 238 M CA 2.239 57.481 55.300 -0.098 0.000 1.122 238 M CB -0.600 31.972 32.600 -0.047 0.000 1.365 238 M HN 0.378 nan 8.290 nan 0.000 0.411 239 T N -0.551 113.932 114.554 -0.119 0.000 2.759 239 T HA -0.128 4.239 4.350 0.028 0.000 0.269 239 T C 1.663 176.268 174.700 -0.160 0.000 1.042 239 T CA 1.101 63.126 62.100 -0.125 0.000 1.140 239 T CB -0.782 68.014 68.868 -0.119 0.000 0.864 239 T HN 0.367 nan 8.240 nan 0.000 0.455 240 L N 0.879 121.958 121.223 -0.239 0.000 2.465 240 L HA 0.214 4.571 4.340 0.028 0.000 0.224 240 L C 2.181 178.963 176.870 -0.148 0.000 1.145 240 L CA 0.676 55.386 54.840 -0.216 0.000 0.834 240 L CB -0.869 41.014 42.059 -0.294 0.000 0.944 240 L HN 0.677 nan 8.230 nan 0.000 0.451 241 G N -0.252 108.463 108.800 -0.143 0.000 2.143 241 G HA2 -0.276 3.701 3.960 0.028 0.000 0.248 241 G HA3 -0.276 3.701 3.960 0.028 0.000 0.248 241 G C 1.011 175.822 174.900 -0.149 0.000 0.991 241 G CA 0.315 45.344 45.100 -0.118 0.000 0.689 241 G HN 0.259 nan 8.290 nan 0.000 0.522 242 K N -0.656 119.610 120.400 -0.222 0.000 2.305 242 K HA 0.141 4.478 4.320 0.028 0.000 0.199 242 K C 1.165 177.450 176.600 -0.525 0.000 1.047 242 K CA 1.340 57.422 56.287 -0.342 0.000 0.976 242 K CB 0.317 32.572 32.500 -0.409 0.000 0.765 242 K HN 0.505 nan 8.250 nan 0.000 0.474 243 T N -0.373 113.942 114.554 -0.398 0.000 2.665 243 T HA 0.278 4.645 4.350 0.028 0.000 0.303 243 T C -1.431 173.180 174.700 -0.149 0.000 1.334 243 T CA -0.536 61.375 62.100 -0.315 0.000 1.011 243 T CB 1.689 70.298 68.868 -0.432 0.000 1.573 243 T HN 0.229 nan 8.240 nan 0.000 0.492 244 T N -1.068 113.438 114.554 -0.081 0.000 2.864 244 T HA 0.752 5.119 4.350 0.028 0.000 0.289 244 T C 1.491 176.185 174.700 -0.010 0.000 1.082 244 T CA 0.004 62.081 62.100 -0.039 0.000 1.009 244 T CB 1.034 69.887 68.868 -0.025 0.000 1.234 244 T HN 0.813 nan 8.240 nan 0.000 0.526 245 A N 0.568 123.389 122.820 0.001 0.000 1.940 245 A HA 0.201 4.537 4.320 0.028 0.000 0.219 245 A C 2.492 180.088 177.584 0.021 0.000 1.176 245 A CA 2.113 54.159 52.037 0.016 0.000 0.631 245 A CB -1.514 17.496 19.000 0.017 0.000 0.814 245 A HN 1.372 nan 8.150 nan 0.000 0.446 246 A N -0.423 122.407 122.820 0.016 0.000 2.066 246 A HA 0.090 4.427 4.320 0.028 0.000 0.218 246 A C 2.077 179.680 177.584 0.033 0.000 1.157 246 A CA 1.888 53.938 52.037 0.020 0.000 0.670 246 A CB -0.409 18.600 19.000 0.014 0.000 0.804 246 A HN 1.039 nan 8.150 nan 0.000 0.453 247 S N -2.205 113.518 115.700 0.037 0.000 2.666 247 S HA 0.529 5.016 4.470 0.028 0.000 0.239 247 S C 1.547 176.207 174.600 0.099 0.000 1.031 247 S CA 0.563 58.801 58.200 0.064 0.000 1.015 247 S CB 0.177 63.414 63.200 0.062 0.000 0.981 247 S HN 0.639 nan 8.310 nan 0.000 0.547 248 A N 1.077 123.944 122.820 0.079 0.000 1.933 248 A HA -0.064 4.273 4.320 0.028 0.000 0.218 248 A C 2.345 180.022 177.584 0.156 0.000 1.175 248 A CA 1.406 53.511 52.037 0.113 0.000 0.628 248 A CB -1.438 17.605 19.000 0.072 0.000 0.814 248 A HN 0.692 nan 8.150 nan 0.000 0.444 249 c N -0.904 117.762 118.600 0.111 0.000 2.432 249 c HA -0.062 4.525 4.570 0.028 0.000 0.277 249 c C 2.784 176.939 174.090 0.109 0.000 1.249 249 c CA 1.461 57.851 56.329 0.101 0.000 1.725 249 c CB -1.265 41.287 42.510 0.070 0.000 2.028 249 c HN 0.678 nan 8.230 nan 0.000 0.477 250 R N -1.413 119.151 120.500 0.108 0.000 2.083 250 R HA -0.165 4.192 4.340 0.028 0.000 0.237 250 R C 2.237 178.609 176.300 0.120 0.000 1.137 250 R CA 2.307 58.467 56.100 0.099 0.000 0.951 250 R CB -0.713 29.642 30.300 0.093 0.000 0.851 250 R HN 0.775 nan 8.270 nan 0.000 0.434 251 Y N 0.661 120.990 120.300 0.049 0.000 2.181 251 Y HA -0.178 4.388 4.550 0.027 0.000 0.288 251 Y C 1.853 177.794 175.900 0.069 0.000 1.146 251 Y CA 1.727 59.860 58.100 0.054 0.000 1.164 251 Y CB -0.100 38.389 38.460 0.049 0.000 0.982 251 Y HN 0.020 nan 8.280 nan 0.000 0.515 252 I N -0.028 120.664 120.570 0.203 0.000 2.226 252 I HA -0.353 3.834 4.170 0.028 0.000 0.245 252 I C 2.657 178.807 176.117 0.054 0.000 1.100 252 I CA 1.260 62.640 61.300 0.134 0.000 1.374 252 I CB -0.715 37.389 38.000 0.174 0.000 1.057 252 I HN 0.350 nan 8.210 nan 0.000 0.413 253 A N 0.434 123.288 122.820 0.056 0.000 1.902 253 A HA -0.247 4.090 4.320 0.028 0.000 0.217 253 A C 1.940 179.526 177.584 0.003 0.000 1.181 253 A CA 2.090 54.153 52.037 0.044 0.000 0.623 253 A CB -0.629 18.401 19.000 0.051 0.000 0.818 253 A HN 0.333 nan 8.150 nan 0.000 0.443 254 D N -0.418 119.952 120.400 -0.049 0.000 2.149 254 D HA -0.117 4.540 4.640 0.028 0.000 0.198 254 D C 1.995 178.228 176.300 -0.112 0.000 0.990 254 D CA 2.089 56.035 54.000 -0.090 0.000 0.839 254 D CB -0.383 40.324 40.800 -0.154 0.000 0.948 254 D HN 0.629 nan 8.370 nan 0.000 0.460 255 T N -2.571 111.878 114.554 -0.175 0.000 3.069 255 T HA 0.536 4.903 4.350 0.028 0.000 0.252 255 T C 0.736 175.496 174.700 0.100 0.000 1.053 255 T CA -0.143 61.889 62.100 -0.113 0.000 0.964 255 T CB 0.203 68.879 68.868 -0.319 0.000 1.005 255 T HN 0.091 nan 8.240 nan 0.000 0.532 256 A N 1.768 124.646 122.820 0.096 0.000 2.406 256 A HA 0.409 4.746 4.320 0.028 0.000 0.243 256 A C 0.209 177.875 177.584 0.136 0.000 1.082 256 A CA -0.566 51.569 52.037 0.163 0.000 0.786 256 A CB -0.310 18.761 19.000 0.117 0.000 1.029 256 A HN 0.606 nan 8.150 nan 0.000 0.495 257 N N 0.496 119.247 118.700 0.085 0.000 2.468 257 N HA 0.244 5.001 4.740 0.028 0.000 0.265 257 N C -0.653 174.855 175.510 -0.003 0.000 1.199 257 N CA 0.449 53.474 53.050 -0.041 0.000 0.928 257 N CB 0.448 38.858 38.487 -0.128 0.000 1.059 257 N HN 0.503 nan 8.380 nan 0.000 0.467 258 K N 1.172 121.563 120.400 -0.015 0.000 2.244 258 K HA 0.388 4.724 4.320 0.028 0.000 0.260 258 K C 0.586 177.172 176.600 -0.024 0.000 0.951 258 K CA -0.721 55.561 56.287 -0.007 0.000 0.826 258 K CB 1.840 34.340 32.500 0.001 0.000 1.108 258 K HN 0.698 nan 8.250 nan 0.000 0.433 259 G N 2.396 111.179 108.800 -0.030 0.000 2.153 259 G HA2 -0.232 3.745 3.960 0.028 0.000 0.252 259 G HA3 -0.232 3.745 3.960 0.028 0.000 0.252 259 G C 0.085 174.956 174.900 -0.050 0.000 0.994 259 G CA 0.266 45.342 45.100 -0.040 0.000 0.698 259 G HN 0.744 nan 8.290 nan 0.000 0.521 260 D N -0.352 120.013 120.400 -0.057 0.000 2.367 260 D HA 0.185 4.842 4.640 0.028 0.000 0.207 260 D C 1.512 177.768 176.300 -0.074 0.000 1.034 260 D CA 0.148 54.113 54.000 -0.058 0.000 0.861 260 D CB 0.430 41.198 40.800 -0.054 0.000 0.943 260 D HN 0.470 nan 8.370 nan 0.000 0.515 261 L N 1.167 122.323 121.223 -0.111 0.000 2.357 261 L HA 0.250 4.607 4.340 0.028 0.000 0.273 261 L C 0.842 177.625 176.870 -0.145 0.000 1.080 261 L CA -0.496 54.249 54.840 -0.157 0.000 0.803 261 L CB 1.440 43.324 42.059 -0.293 0.000 1.174 261 L HN -0.124 nan 8.230 nan 0.000 0.443 262 S N 0.684 116.306 115.700 -0.130 0.000 2.651 262 S HA 0.320 4.807 4.470 0.028 0.000 0.291 262 S C 0.351 174.874 174.600 -0.128 0.000 1.141 262 S CA -0.633 57.503 58.200 -0.107 0.000 1.027 262 S CB 1.416 64.570 63.200 -0.077 0.000 1.043 262 S HN 0.737 nan 8.310 nan 0.000 0.530 263 N N -0.315 118.323 118.700 -0.103 0.000 2.735 263 N HA -0.130 4.627 4.740 0.028 0.000 0.248 263 N C -0.908 174.521 175.510 -0.134 0.000 1.083 263 N CA 0.441 53.428 53.050 -0.105 0.000 0.703 263 N CB -1.455 36.975 38.487 -0.094 0.000 1.005 263 N HN 0.656 nan 8.380 nan 0.000 0.550 264 I N 1.203 121.688 120.570 -0.142 0.000 2.337 264 I HA 0.265 4.452 4.170 0.028 0.000 0.291 264 I C -1.446 174.619 176.117 -0.086 0.000 1.046 264 I CA -1.694 59.523 61.300 -0.139 0.000 1.324 264 I CB 0.264 38.161 38.000 -0.171 0.000 1.409 264 I HN 0.040 nan 8.210 nan 0.000 0.494 265 P HA 0.029 nan 4.420 nan 0.000 0.269 265 P C -0.184 177.138 177.300 0.037 0.000 1.209 265 P CA -0.286 62.755 63.100 -0.099 0.000 0.776 265 P CB 0.321 31.830 31.700 -0.319 0.000 0.876 266 F N 2.206 122.125 119.950 -0.052 0.000 2.604 266 F HA 0.214 4.757 4.527 0.027 0.000 0.393 266 F C 1.616 177.428 175.800 0.020 0.000 1.043 266 F CA 2.224 60.216 58.000 -0.013 0.000 1.227 266 F CB -0.318 38.674 39.000 -0.013 0.000 1.016 266 F HN 0.660 nan 8.300 nan 0.000 0.556 267 G N 2.812 111.423 108.800 -0.315 0.000 2.194 267 G HA2 -0.221 3.755 3.960 0.028 0.000 0.236 267 G HA3 -0.221 3.755 3.960 0.028 0.000 0.236 267 G C 0.228 175.118 174.900 -0.016 0.000 0.987 267 G CA 0.029 45.043 45.100 -0.143 0.000 0.635 267 G HN 0.824 nan 8.290 nan 0.000 0.520 268 T N 1.524 116.091 114.554 0.023 0.000 2.867 268 T HA 0.583 4.950 4.350 0.028 0.000 0.282 268 T C 0.765 175.524 174.700 0.098 0.000 1.000 268 T CA 0.132 62.306 62.100 0.122 0.000 1.042 268 T CB 2.155 71.161 68.868 0.231 0.000 0.973 268 T HN 1.359 nan 8.240 nan 0.000 0.465 269 V N 2.140 122.142 119.914 0.147 0.000 2.788 269 V HA 0.206 4.342 4.120 0.028 0.000 0.307 269 V C 0.395 176.587 176.094 0.163 0.000 1.069 269 V CA -0.388 61.991 62.300 0.131 0.000 1.173 269 V CB -0.013 31.895 31.823 0.142 0.000 0.925 269 V HN 0.960 nan 8.190 nan 0.000 0.492 270 N N 4.083 122.815 118.700 0.054 0.000 3.091 270 N HA 0.573 5.330 4.740 0.028 0.000 0.255 270 N C -1.110 174.414 175.510 0.024 0.000 1.204 270 N CA -0.464 52.575 53.050 -0.017 0.000 0.990 270 N CB 0.158 38.608 38.487 -0.063 0.000 1.260 270 N HN 0.788 nan 8.380 nan 0.000 0.502 271 L N 2.491 123.783 121.223 0.115 0.000 2.438 271 L HA 0.508 4.864 4.340 0.028 0.000 0.270 271 L C -1.314 175.672 176.870 0.193 0.000 0.972 271 L CA -0.984 53.936 54.840 0.133 0.000 0.831 271 L CB 2.014 44.157 42.059 0.141 0.000 1.273 271 L HN 0.255 nan 8.230 nan 0.000 0.405 272 L N 3.275 124.577 121.223 0.133 0.000 2.325 272 L HA 0.763 5.120 4.340 0.028 0.000 0.281 272 L C 0.278 177.245 176.870 0.162 0.000 1.004 272 L CA -0.167 54.764 54.840 0.151 0.000 0.823 272 L CB 1.655 43.766 42.059 0.086 0.000 1.236 272 L HN 0.692 nan 8.230 nan 0.000 0.415 273 A N 4.327 127.248 122.820 0.168 0.000 2.565 273 A HA 0.273 4.610 4.320 0.028 0.000 0.237 273 A C -1.161 176.573 177.584 0.250 0.000 1.053 273 A CA 0.612 52.757 52.037 0.179 0.000 0.755 273 A CB -0.410 18.673 19.000 0.139 0.000 0.980 273 A HN 0.802 nan 8.150 nan 0.000 0.506 274 Y N 2.048 122.408 120.300 0.100 0.000 2.442 274 Y HA 0.309 4.875 4.550 0.027 0.000 0.330 274 Y C 0.592 176.585 175.900 0.155 0.000 1.100 274 Y CA -0.998 57.172 58.100 0.115 0.000 1.034 274 Y CB 1.139 39.657 38.460 0.097 0.000 1.285 274 Y HN 0.826 nan 8.280 nan 0.000 0.440 275 N N 3.106 121.711 118.700 -0.159 0.000 2.467 275 N HA -0.090 4.667 4.740 0.028 0.000 0.184 275 N C -0.514 174.841 175.510 -0.258 0.000 1.106 275 N CA 0.574 53.565 53.050 -0.098 0.000 0.892 275 N CB -0.126 38.358 38.487 -0.004 0.000 0.969 275 N HN 0.755 nan 8.380 nan 0.000 0.454 276 N N -0.135 117.921 118.700 -1.073 0.000 2.696 276 N HA -0.270 4.486 4.740 0.028 0.000 0.249 276 N C -1.236 174.205 175.510 -0.115 0.000 1.090 276 N CA 0.626 53.252 53.050 -0.706 0.000 0.716 276 N CB -1.299 37.019 38.487 -0.281 0.000 1.020 276 N HN 0.526 nan 8.380 nan 0.000 0.548 277 Y N 1.277 121.503 120.300 -0.123 0.000 2.359 277 Y HA 0.332 4.897 4.550 0.026 0.000 0.334 277 Y C 0.473 176.392 175.900 0.031 0.000 1.058 277 Y CA 0.077 58.198 58.100 0.035 0.000 1.244 277 Y CB 0.498 39.025 38.460 0.111 0.000 1.187 277 Y HN 0.219 nan 8.280 nan 0.000 0.510 278 Q N 5.502 124.960 119.800 -0.570 0.000 2.400 278 Q HA 0.770 5.127 4.340 0.028 0.000 0.255 278 Q C 0.060 175.526 176.000 -0.889 0.000 1.008 278 Q CA -0.407 55.083 55.803 -0.522 0.000 0.841 278 Q CB 0.639 nan 28.738 nan 0.000 1.220 278 Q HN 1.157 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.352 122.820 -0.780 0.000 2.254 279 A HA 0.000 4.337 4.320 0.028 0.000 0.244 279 A CA 0.000 51.722 52.037 -0.525 0.000 0.836 279 A CB 0.000 18.825 19.000 -0.292 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486