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 2zwn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEREFDMTIE EVTIKVAPGL DYKVFGFNGQ VPGPLIHVQE GDDVIVNVTN DATA SEQUENCE NTSLPHTIHW HGVHQKGTWR SDGVPGVTQQ PIEAGDSYTY KFKADRIGTL DATA SEQUENCE WYHCHVNVNE HVGVRGMWGP LIVDPKQPLP IEKRVTKDVI MMMSTWESAV DATA SEQUENCE ADKYGEGGTP MNVADYFSVN AKSFPLTQPL RVKKGDVVKI RFFGAGGGIH DATA SEQUENCE AMHSHGHDML VTHKDGLPLD SPYYADTVLV SPGERYDVII EADNPGRFIF DATA SEQUENCE HDHVDTHVTA GGKHPGGPIT VIEYDGVPVD DWYVWKDKDY DPNFFYSESL DATA SEQUENCE KQGYGMFDHD GFKGEFE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.968 52.037 -0.114 0.000 0.836 2 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 3 E N 1.229 121.337 120.200 -0.153 0.000 2.223 3 E HA 0.449 4.799 4.350 0.000 0.000 0.282 3 E C -0.468 175.979 176.600 -0.256 0.000 1.046 3 E CA -0.271 56.008 56.400 -0.201 0.000 0.857 3 E CB 0.468 30.062 29.700 -0.176 0.000 1.055 3 E HN 0.462 nan 8.360 nan 0.000 0.409 4 R N 4.227 124.511 120.500 -0.359 0.000 2.435 4 R HA 0.220 4.560 4.340 0.000 0.000 0.308 4 R C -0.846 174.926 176.300 -0.880 0.000 0.975 4 R CA -0.541 55.223 56.100 -0.560 0.000 0.867 4 R CB 1.636 31.673 30.300 -0.438 0.000 1.171 4 R HN 0.550 nan 8.270 nan 0.000 0.470 5 E N 3.555 123.236 120.200 -0.865 0.000 2.171 5 E HA 0.419 4.769 4.350 0.000 0.000 0.271 5 E C -1.294 174.820 176.600 -0.810 0.000 0.916 5 E CA -0.575 55.402 56.400 -0.706 0.000 0.774 5 E CB 0.893 30.376 29.700 -0.362 0.000 1.128 5 E HN 0.232 nan 8.360 nan 0.000 0.403 6 F N 1.811 121.701 119.950 -0.100 0.000 2.563 6 F HA 0.383 4.910 4.527 0.000 0.000 0.316 6 F C -0.267 175.518 175.800 -0.025 0.000 1.076 6 F CA -1.046 56.913 58.000 -0.068 0.000 0.921 6 F CB 1.772 40.726 39.000 -0.077 0.000 1.209 6 F HN 0.263 nan 8.300 nan 0.000 0.462 7 D N 3.068 123.584 120.400 0.194 0.000 2.344 7 D HA 0.442 5.082 4.640 0.000 0.000 0.239 7 D C -0.785 175.605 176.300 0.150 0.000 1.064 7 D CA -0.075 54.008 54.000 0.138 0.000 0.829 7 D CB 2.399 43.254 40.800 0.091 0.000 1.129 7 D HN 0.470 nan 8.370 nan 0.000 0.506 8 M N 1.237 120.936 119.600 0.165 0.000 2.591 8 M HA 0.329 4.809 4.480 0.000 0.000 0.306 8 M C -0.503 175.918 176.300 0.202 0.000 1.190 8 M CA -0.419 54.985 55.300 0.174 0.000 0.889 8 M CB 2.450 35.143 32.600 0.155 0.000 1.728 8 M HN 0.386 nan 8.290 nan 0.000 0.458 9 T N 0.459 115.143 114.554 0.217 0.000 2.926 9 T HA 0.771 5.121 4.350 0.000 0.000 0.289 9 T C -0.596 174.243 174.700 0.232 0.000 1.054 9 T CA -0.831 61.394 62.100 0.207 0.000 1.015 9 T CB 1.280 70.250 68.868 0.170 0.000 1.167 9 T HN 0.572 nan 8.240 nan 0.000 0.526 10 I N 1.529 122.184 120.570 0.143 0.000 2.406 10 I HA 0.496 4.666 4.170 0.000 0.000 0.290 10 I C -0.355 175.765 176.117 0.004 0.000 0.999 10 I CA -0.869 60.418 61.300 -0.021 0.000 1.124 10 I CB 1.678 39.566 38.000 -0.186 0.000 1.289 10 I HN 0.568 nan 8.210 nan 0.000 0.441 11 E N 5.147 125.337 120.200 -0.016 0.000 2.288 11 E HA 0.387 4.737 4.350 0.000 0.000 0.268 11 E C -1.060 175.540 176.600 -0.000 0.000 0.885 11 E CA -0.788 55.642 56.400 0.051 0.000 0.767 11 E CB 2.411 32.154 29.700 0.072 0.000 1.220 11 E HN 0.499 nan 8.360 nan 0.000 0.427 12 E N 1.386 121.620 120.200 0.057 0.000 2.105 12 E HA 0.310 4.661 4.350 0.000 0.000 0.285 12 E C -0.114 176.409 176.600 -0.129 0.000 1.055 12 E CA -0.383 56.048 56.400 0.052 0.000 0.843 12 E CB 1.016 30.819 29.700 0.172 0.000 1.067 12 E HN 0.281 nan 8.360 nan 0.000 0.398 13 V N 0.091 119.885 119.914 -0.200 0.000 3.160 13 V HA 0.630 4.750 4.120 0.000 0.000 0.310 13 V C -0.286 175.690 176.094 -0.196 0.000 1.181 13 V CA -0.872 61.235 62.300 -0.322 0.000 1.047 13 V CB 2.253 33.764 31.823 -0.520 0.000 1.068 13 V HN 0.405 nan 8.190 nan 0.000 0.441 14 T N 3.611 118.049 114.554 -0.193 0.000 2.797 14 T HA 0.750 5.100 4.350 0.000 0.000 0.279 14 T C -0.212 174.391 174.700 -0.161 0.000 0.991 14 T CA -0.156 61.843 62.100 -0.169 0.000 0.979 14 T CB 0.981 69.753 68.868 -0.160 0.000 0.943 14 T HN 0.978 nan 8.240 nan 0.000 0.444 15 I N -0.339 120.133 120.570 -0.162 0.000 2.693 15 I HA 0.669 4.839 4.170 0.000 0.000 0.303 15 I C -0.316 175.679 176.117 -0.203 0.000 1.025 15 I CA -1.256 59.941 61.300 -0.173 0.000 1.086 15 I CB 1.886 39.773 38.000 -0.187 0.000 1.268 15 I HN 0.356 nan 8.210 nan 0.000 0.440 16 K N 3.685 123.974 120.400 -0.185 0.000 2.263 16 K HA 0.388 4.708 4.320 0.000 0.000 0.282 16 K C -0.082 176.369 176.600 -0.248 0.000 1.089 16 K CA -0.475 55.693 56.287 -0.198 0.000 0.907 16 K CB 1.463 33.878 32.500 -0.141 0.000 1.148 16 K HN 0.723 nan 8.250 nan 0.000 0.470 17 V N 2.939 122.626 119.914 -0.379 0.000 2.500 17 V HA 0.110 4.230 4.120 0.000 0.000 0.243 17 V C 0.622 176.553 176.094 -0.272 0.000 1.039 17 V CA 1.326 63.334 62.300 -0.487 0.000 1.053 17 V CB 0.170 31.386 31.823 -1.012 0.000 0.695 17 V HN 0.861 nan 8.190 nan 0.000 0.463 18 A N -0.975 121.697 122.820 -0.247 0.000 2.594 18 A HA 0.758 5.078 4.320 0.000 0.000 0.291 18 A C -3.066 174.467 177.584 -0.084 0.000 1.105 18 A CA -1.636 50.347 52.037 -0.090 0.000 0.694 18 A CB 0.990 20.017 19.000 0.046 0.000 1.291 18 A HN 0.091 nan 8.150 nan 0.000 0.410 19 P HA 0.285 nan 4.420 nan 0.000 0.262 19 P C 0.936 178.229 177.300 -0.012 0.000 1.199 19 P CA 2.284 65.371 63.100 -0.023 0.000 0.763 19 P CB 0.433 32.132 31.700 -0.001 0.000 0.790 20 G N 2.392 111.163 108.800 -0.048 0.000 2.162 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 20 G C -0.278 174.556 174.900 -0.110 0.000 0.976 20 G CA -0.104 44.967 45.100 -0.048 0.000 0.655 20 G HN 0.576 nan 8.290 nan 0.000 0.533 21 L N 1.736 122.840 121.223 -0.199 0.000 2.401 21 L HA 0.632 4.972 4.340 0.000 0.000 0.263 21 L C -1.025 175.680 176.870 -0.276 0.000 1.004 21 L CA -1.115 53.529 54.840 -0.327 0.000 0.881 21 L CB 1.197 42.834 42.059 -0.703 0.000 1.219 21 L HN 0.038 nan 8.230 nan 0.000 0.441 22 D N 3.477 123.746 120.400 -0.217 0.000 2.210 22 D HA 0.288 4.928 4.640 0.000 0.000 0.249 22 D C -1.294 174.885 176.300 -0.202 0.000 1.062 22 D CA 0.410 54.290 54.000 -0.200 0.000 0.891 22 D CB 1.487 42.183 40.800 -0.174 0.000 1.186 22 D HN 0.384 nan 8.370 nan 0.000 0.432 23 Y N 0.781 120.881 120.300 -0.334 0.000 2.373 23 Y HA 0.187 4.737 4.550 0.000 0.000 0.336 23 Y C -0.018 175.714 175.900 -0.280 0.000 0.979 23 Y CA -0.870 57.041 58.100 -0.316 0.000 1.080 23 Y CB 1.514 39.724 38.460 -0.417 0.000 1.190 23 Y HN -0.004 nan 8.280 nan 0.000 0.446 24 K N 5.189 125.387 120.400 -0.336 0.000 2.339 24 K HA 0.431 4.751 4.320 0.000 0.000 0.286 24 K C -0.677 175.844 176.600 -0.131 0.000 1.050 24 K CA -0.227 55.830 56.287 -0.384 0.000 0.956 24 K CB 0.666 32.618 32.500 -0.914 0.000 0.990 24 K HN 0.476 nan 8.250 nan 0.000 0.475 25 V N -0.084 119.792 119.914 -0.064 0.000 3.141 25 V HA 0.570 4.691 4.120 0.000 0.000 0.312 25 V C -0.972 174.940 176.094 -0.304 0.000 1.157 25 V CA -1.157 61.086 62.300 -0.095 0.000 1.041 25 V CB 1.372 33.172 31.823 -0.038 0.000 1.071 25 V HN 0.449 nan 8.190 nan 0.000 0.441 26 F N 1.597 121.451 119.950 -0.160 0.000 2.291 26 F HA 0.755 5.282 4.527 0.000 0.000 0.368 26 F C 1.040 176.542 175.800 -0.497 0.000 1.085 26 F CA -0.548 57.214 58.000 -0.396 0.000 1.165 26 F CB 1.059 39.695 39.000 -0.606 0.000 1.429 26 F HN 0.843 nan 8.300 nan 0.000 0.503 27 G N 2.424 111.084 108.800 -0.234 0.000 2.325 27 G HA2 0.394 4.354 3.960 0.000 0.000 0.298 27 G HA3 0.394 4.354 3.960 0.000 0.000 0.298 27 G C -0.648 174.130 174.900 -0.203 0.000 1.134 27 G CA -0.370 44.581 45.100 -0.249 0.000 0.876 27 G HN 0.243 nan 8.290 nan 0.000 0.452 28 F N 1.813 121.747 119.950 -0.027 0.000 2.571 28 F HA 0.077 4.604 4.527 0.000 0.000 0.384 28 F C 1.269 177.116 175.800 0.078 0.000 1.058 28 F CA -0.010 58.022 58.000 0.053 0.000 1.200 28 F CB 0.493 39.585 39.000 0.152 0.000 1.077 28 F HN 0.479 nan 8.300 nan 0.000 0.558 29 N N 2.039 120.900 118.700 0.269 0.000 2.708 29 N HA -0.207 4.533 4.740 0.000 0.000 0.249 29 N C 0.998 176.603 175.510 0.159 0.000 1.097 29 N CA 1.276 54.450 53.050 0.208 0.000 0.710 29 N CB -1.384 37.228 38.487 0.208 0.000 1.032 29 N HN 1.109 nan 8.380 nan 0.000 0.551 30 G N -0.789 108.058 108.800 0.079 0.000 2.198 30 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 30 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 30 G C -0.155 174.712 174.900 -0.055 0.000 1.025 30 G CA 0.983 46.048 45.100 -0.058 0.000 0.769 30 G HN 0.930 nan 8.290 nan 0.000 0.507 31 Q N -1.899 117.903 119.800 0.003 0.000 2.416 31 Q HA 0.781 5.121 4.340 0.000 0.000 0.281 31 Q C -1.211 174.753 176.000 -0.061 0.000 1.067 31 Q CA -1.304 54.509 55.803 0.017 0.000 0.809 31 Q CB 2.799 31.626 28.738 0.148 0.000 1.418 31 Q HN 0.470 nan 8.270 nan 0.000 0.411 32 V N 1.495 121.323 119.914 -0.143 0.000 2.569 32 V HA 0.443 4.563 4.120 0.000 0.000 0.301 32 V C -2.405 173.385 176.094 -0.507 0.000 1.044 32 V CA -1.977 60.097 62.300 -0.376 0.000 0.874 32 V CB 1.676 33.262 31.823 -0.394 0.000 1.002 32 V HN 0.738 nan 8.190 nan 0.000 0.424 33 P HA 0.115 nan 4.420 nan 0.000 0.269 33 P C 0.551 177.760 177.300 -0.153 0.000 1.211 33 P CA 0.432 63.229 63.100 -0.505 0.000 0.781 33 P CB 0.493 31.972 31.700 -0.369 0.000 0.877 34 G N 1.930 110.731 108.800 0.000 0.000 2.716 34 G HA2 0.255 4.215 3.960 0.000 0.000 0.251 34 G HA3 0.255 4.215 3.960 0.000 0.000 0.251 34 G C -2.467 172.679 174.900 0.409 0.000 1.224 34 G CA -0.933 44.336 45.100 0.282 0.000 0.891 34 G HN 0.335 nan 8.290 nan 0.000 0.561 35 P HA 0.069 nan 4.420 nan 0.000 0.266 35 P C -0.006 177.434 177.300 0.233 0.000 1.195 35 P CA -0.436 62.881 63.100 0.362 0.000 0.768 35 P CB 0.592 32.421 31.700 0.216 0.000 0.838 36 L N 4.667 125.846 121.223 -0.073 0.000 2.462 36 L HA 0.184 4.524 4.340 0.000 0.000 0.272 36 L C -0.554 176.319 176.870 0.005 0.000 1.166 36 L CA 0.487 55.171 54.840 -0.260 0.000 0.880 36 L CB -0.669 40.936 42.059 -0.756 0.000 1.142 36 L HN 0.225 nan 8.230 nan 0.000 0.473 37 I N 6.037 126.645 120.570 0.062 0.000 2.339 37 I HA 0.287 4.457 4.170 0.000 0.000 0.290 37 I C -0.470 175.758 176.117 0.185 0.000 0.994 37 I CA -0.383 60.909 61.300 -0.013 0.000 1.191 37 I CB 0.803 38.767 38.000 -0.061 0.000 1.343 37 I HN 0.634 nan 8.210 nan 0.000 0.458 38 H N 6.714 125.859 119.070 0.125 0.000 2.800 38 H HA 0.652 5.208 4.556 0.000 0.000 0.322 38 H C -1.296 174.239 175.328 0.345 0.000 0.979 38 H CA -0.749 55.448 56.048 0.247 0.000 1.277 38 H CB 1.624 31.553 29.762 0.278 0.000 1.484 38 H HN 0.465 nan 8.280 nan 0.000 0.512 39 V N 1.620 121.709 119.914 0.292 0.000 3.156 39 V HA 0.478 4.598 4.120 0.000 0.000 0.310 39 V C -0.939 174.955 176.094 -0.335 0.000 1.234 39 V CA -1.096 61.166 62.300 -0.063 0.000 1.065 39 V CB 2.016 33.842 31.823 0.005 0.000 1.088 39 V HN 0.747 nan 8.190 nan 0.000 0.451 40 Q N 0.294 119.705 119.800 -0.648 0.000 2.266 40 Q HA 0.372 4.712 4.340 0.000 0.000 0.261 40 Q C -0.108 175.772 176.000 -0.200 0.000 0.985 40 Q CA -0.553 54.956 55.803 -0.490 0.000 0.873 40 Q CB 1.650 29.978 28.738 -0.683 0.000 1.306 40 Q HN 0.941 nan 8.270 nan 0.000 0.447 41 E N 1.632 121.779 120.200 -0.088 0.000 2.765 41 E HA -0.071 4.279 4.350 0.000 0.000 0.256 41 E C 0.370 176.936 176.600 -0.058 0.000 0.935 41 E CA 1.370 57.747 56.400 -0.038 0.000 0.954 41 E CB -0.154 29.545 29.700 -0.002 0.000 0.908 41 E HN 0.881 nan 8.360 nan 0.000 0.500 42 G N 3.939 112.713 108.800 -0.043 0.000 2.217 42 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 42 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 42 G C -0.149 174.704 174.900 -0.078 0.000 0.990 42 G CA 0.084 45.157 45.100 -0.046 0.000 0.627 42 G HN 0.661 nan 8.290 nan 0.000 0.522 43 D N 1.878 122.210 120.400 -0.114 0.000 2.423 43 D HA 0.371 5.011 4.640 0.000 0.000 0.238 43 D C 0.032 176.233 176.300 -0.165 0.000 1.142 43 D CA 0.280 54.188 54.000 -0.153 0.000 0.884 43 D CB 0.591 41.276 40.800 -0.191 0.000 1.199 43 D HN 0.246 nan 8.370 nan 0.000 0.438 44 D N 1.101 121.384 120.400 -0.195 0.000 2.359 44 D HA 0.191 4.831 4.640 0.000 0.000 0.230 44 D C -0.318 175.765 176.300 -0.361 0.000 1.118 44 D CA -0.301 53.553 54.000 -0.243 0.000 0.844 44 D CB 1.374 42.059 40.800 -0.192 0.000 1.059 44 D HN -0.057 nan 8.370 nan 0.000 0.493 45 V N 3.856 123.436 119.914 -0.557 0.000 2.427 45 V HA 0.434 4.554 4.120 0.000 0.000 0.286 45 V C 0.460 176.123 176.094 -0.719 0.000 1.034 45 V CA -0.666 61.202 62.300 -0.720 0.000 0.893 45 V CB 1.582 32.758 31.823 -1.078 0.000 0.982 45 V HN 0.354 nan 8.190 nan 0.000 0.452 46 I N 4.801 125.061 120.570 -0.517 0.000 2.447 46 I HA 0.514 4.684 4.170 0.000 0.000 0.287 46 I C -0.902 175.084 176.117 -0.218 0.000 1.023 46 I CA -0.732 60.361 61.300 -0.346 0.000 1.083 46 I CB 2.129 39.964 38.000 -0.275 0.000 1.245 46 I HN 0.263 nan 8.210 nan 0.000 0.434 47 V N 5.608 125.485 119.914 -0.061 0.000 2.407 47 V HA 0.359 4.479 4.120 0.000 0.000 0.291 47 V C -0.375 175.849 176.094 0.217 0.000 1.018 47 V CA -0.811 61.570 62.300 0.134 0.000 0.842 47 V CB 1.568 33.535 31.823 0.239 0.000 0.996 47 V HN 0.631 nan 8.190 nan 0.000 0.426 48 N N 3.889 122.680 118.700 0.151 0.000 2.426 48 N HA 0.426 5.166 4.740 0.000 0.000 0.257 48 N C -0.683 174.949 175.510 0.203 0.000 1.002 48 N CA -0.191 52.941 53.050 0.136 0.000 0.942 48 N CB 2.295 40.817 38.487 0.058 0.000 1.112 48 N HN 0.403 nan 8.380 nan 0.000 0.499 49 V N 2.125 122.199 119.914 0.267 0.000 2.417 49 V HA 0.361 4.481 4.120 0.000 0.000 0.291 49 V C 0.324 176.557 176.094 0.232 0.000 1.024 49 V CA -0.476 62.002 62.300 0.297 0.000 0.861 49 V CB 1.656 33.743 31.823 0.439 0.000 0.985 49 V HN 0.529 nan 8.190 nan 0.000 0.436 50 T N 3.876 118.547 114.554 0.194 0.000 2.779 50 T HA 0.279 4.630 4.350 0.000 0.000 0.280 50 T C -0.034 174.759 174.700 0.155 0.000 0.987 50 T CA -0.413 61.779 62.100 0.154 0.000 0.966 50 T CB 0.866 69.805 68.868 0.118 0.000 0.933 50 T HN 0.600 nan 8.240 nan 0.000 0.442 51 N N 3.307 122.091 118.700 0.141 0.000 2.521 51 N HA 0.114 4.854 4.740 0.000 0.000 0.236 51 N C -0.029 175.539 175.510 0.098 0.000 1.067 51 N CA -0.443 52.684 53.050 0.129 0.000 0.939 51 N CB 0.143 38.714 38.487 0.139 0.000 1.201 51 N HN 0.343 nan 8.380 nan 0.000 0.511 52 N N 1.644 120.402 118.700 0.097 0.000 2.378 52 N HA 0.026 4.766 4.740 0.000 0.000 0.243 52 N C -0.019 175.549 175.510 0.097 0.000 1.137 52 N CA 0.030 53.139 53.050 0.099 0.000 0.862 52 N CB 0.373 38.935 38.487 0.126 0.000 1.116 52 N HN 0.642 nan 8.380 nan 0.000 0.499 53 T N -3.443 111.153 114.554 0.069 0.000 2.905 53 T HA 0.311 4.661 4.350 0.000 0.000 0.283 53 T C 1.247 175.954 174.700 0.012 0.000 1.031 53 T CA -0.597 61.535 62.100 0.053 0.000 1.002 53 T CB 1.320 70.191 68.868 0.004 0.000 1.200 53 T HN -0.008 nan 8.240 nan 0.000 0.560 54 S N -0.392 115.306 115.700 -0.004 0.000 2.593 54 S HA 0.333 4.803 4.470 0.000 0.000 0.217 54 S C 0.404 174.950 174.600 -0.090 0.000 0.966 54 S CA -0.481 57.711 58.200 -0.012 0.000 0.914 54 S CB -0.676 62.551 63.200 0.045 0.000 0.776 54 S HN 0.581 nan 8.310 nan 0.000 0.523 55 L N 1.588 122.670 121.223 -0.235 0.000 2.333 55 L HA 0.583 4.923 4.340 0.000 0.000 0.263 55 L C -2.737 173.782 176.870 -0.585 0.000 1.014 55 L CA -2.910 51.707 54.840 -0.372 0.000 0.820 55 L CB 2.423 44.206 42.059 -0.461 0.000 1.352 55 L HN -0.116 nan 8.230 nan 0.000 0.421 56 P HA 0.227 nan 4.420 nan 0.000 0.275 56 P C -1.392 175.516 177.300 -0.653 0.000 1.228 56 P CA 0.075 62.933 63.100 -0.403 0.000 0.786 56 P CB 0.914 32.491 31.700 -0.206 0.000 0.927 57 H N -0.412 118.631 119.070 -0.044 0.000 2.960 57 H HA 0.565 5.121 4.556 0.000 0.000 0.338 57 H C 0.160 175.510 175.328 0.036 0.000 1.261 57 H CA -0.380 55.673 56.048 0.008 0.000 1.136 57 H CB 2.022 31.775 29.762 -0.016 0.000 1.875 57 H HN 0.452 nan 8.280 nan 0.000 0.550 58 T N -1.554 113.137 114.554 0.229 0.000 2.804 58 T HA 0.695 5.045 4.350 0.000 0.000 0.290 58 T C -0.509 174.282 174.700 0.151 0.000 1.099 58 T CA -0.868 61.338 62.100 0.176 0.000 1.011 58 T CB 1.377 70.307 68.868 0.104 0.000 1.291 58 T HN 0.396 nan 8.240 nan 0.000 0.523 59 I N 1.696 122.230 120.570 -0.059 0.000 2.410 59 I HA 0.364 4.534 4.170 0.000 0.000 0.286 59 I C -0.831 174.765 176.117 -0.869 0.000 1.009 59 I CA -0.842 60.120 61.300 -0.564 0.000 1.111 59 I CB 1.555 38.940 38.000 -1.025 0.000 1.262 59 I HN 0.796 nan 8.210 nan 0.000 0.443 60 H N 5.797 124.388 119.070 -0.798 0.000 2.473 60 H HA 0.372 4.928 4.556 0.000 0.000 0.327 60 H C -1.646 173.070 175.328 -1.019 0.000 1.105 60 H CA -0.573 55.019 56.048 -0.760 0.000 1.280 60 H CB 0.859 30.364 29.762 -0.429 0.000 1.450 60 H HN 0.384 nan 8.280 nan 0.000 0.492 61 W N 5.228 125.926 121.300 -1.003 0.000 2.295 61 W HA 0.204 4.864 4.660 0.000 0.000 0.333 61 W C -0.240 175.712 176.519 -0.946 0.000 0.990 61 W CA -0.855 55.997 57.345 -0.821 0.000 1.453 61 W CB -0.052 28.919 29.460 -0.814 0.000 1.263 61 W HN 0.684 nan 8.180 nan 0.000 0.380 62 H N 1.904 120.485 119.070 -0.815 0.000 2.878 62 H HA 0.437 4.993 4.556 0.000 0.000 0.290 62 H C 1.311 176.604 175.328 -0.057 0.000 1.065 62 H CA 1.234 56.993 56.048 -0.481 0.000 1.477 62 H CB 0.460 29.898 29.762 -0.540 0.000 1.484 62 H HN 0.774 nan 8.280 nan 0.000 0.504 63 G N 3.324 112.210 108.800 0.143 0.000 2.259 63 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 63 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 63 G C -0.107 174.807 174.900 0.023 0.000 1.001 63 G CA -0.012 45.197 45.100 0.182 0.000 0.627 63 G HN 0.631 nan 8.290 nan 0.000 0.501 64 V N 2.120 122.005 119.914 -0.048 0.000 2.508 64 V HA 0.270 4.390 4.120 0.000 0.000 0.281 64 V C 1.627 177.726 176.094 0.009 0.000 1.041 64 V CA 0.521 62.746 62.300 -0.125 0.000 1.016 64 V CB 0.877 32.483 31.823 -0.362 0.000 0.984 64 V HN 0.479 nan 8.190 nan 0.000 0.478 65 H N 3.029 122.112 119.070 0.023 0.000 2.423 65 H HA -0.058 4.498 4.556 0.000 0.000 0.297 65 H C 0.591 175.961 175.328 0.069 0.000 1.075 65 H CA 0.468 56.546 56.048 0.050 0.000 1.342 65 H CB 0.185 29.982 29.762 0.059 0.000 1.395 65 H HN 0.676 nan 8.280 nan 0.000 0.530 66 Q N 0.528 120.438 119.800 0.183 0.000 2.463 66 Q HA -0.180 4.160 4.340 0.000 0.000 0.299 66 Q C -0.281 175.841 176.000 0.202 0.000 1.353 66 Q CA 0.382 56.291 55.803 0.177 0.000 0.828 66 Q CB -1.529 27.323 28.738 0.190 0.000 1.157 66 Q HN 0.380 nan 8.270 nan 0.000 0.436 67 K N 0.606 121.121 120.400 0.193 0.000 2.361 67 K HA 0.233 4.553 4.320 0.000 0.000 0.283 67 K C 1.235 177.922 176.600 0.144 0.000 1.078 67 K CA 1.365 57.748 56.287 0.159 0.000 1.041 67 K CB -0.300 32.289 32.500 0.149 0.000 0.932 67 K HN 0.509 nan 8.250 nan 0.000 0.462 68 G N 3.029 111.927 108.800 0.164 0.000 2.155 68 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 68 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 68 G C 0.344 175.339 174.900 0.159 0.000 0.983 68 G CA 0.807 46.007 45.100 0.167 0.000 0.676 68 G HN 0.853 nan 8.290 nan 0.000 0.528 69 T N -3.099 111.562 114.554 0.178 0.000 3.571 69 T HA 0.331 4.681 4.350 0.000 0.000 0.292 69 T C 1.426 176.195 174.700 0.116 0.000 0.994 69 T CA 0.473 62.633 62.100 0.099 0.000 0.996 69 T CB -0.725 68.214 68.868 0.118 0.000 1.185 69 T HN 0.964 nan 8.240 nan 0.000 0.482 70 W N 1.951 123.307 121.300 0.093 0.000 2.364 70 W HA -0.067 4.593 4.660 0.000 0.000 0.281 70 W C 0.924 177.513 176.519 0.117 0.000 1.219 70 W CA 0.283 57.684 57.345 0.092 0.000 1.220 70 W CB -0.761 28.734 29.460 0.058 0.000 1.127 70 W HN 0.335 nan 8.180 nan 0.000 0.556 71 R N 0.767 120.893 120.500 -0.622 0.000 2.316 71 R HA -0.010 4.330 4.340 0.000 0.000 0.202 71 R C 1.627 177.910 176.300 -0.027 0.000 1.029 71 R CA 1.011 56.783 56.100 -0.545 0.000 1.018 71 R CB -0.181 29.677 30.300 -0.737 0.000 0.888 71 R HN 0.019 nan 8.270 nan 0.000 0.471 72 S N 0.248 116.031 115.700 0.139 0.000 2.572 72 S HA -0.008 4.462 4.470 0.000 0.000 0.228 72 S C 0.610 175.528 174.600 0.531 0.000 0.963 72 S CA -0.075 58.394 58.200 0.448 0.000 0.939 72 S CB 0.383 63.840 63.200 0.428 0.000 0.804 72 S HN 0.216 nan 8.310 nan 0.000 0.480 73 D N 1.866 122.479 120.400 0.354 0.000 2.269 73 D HA 0.039 4.679 4.640 0.000 0.000 0.208 73 D C 1.448 177.925 176.300 0.295 0.000 0.963 73 D CA 1.125 55.318 54.000 0.323 0.000 0.864 73 D CB -0.167 40.784 40.800 0.251 0.000 0.936 73 D HN 0.443 nan 8.370 nan 0.000 0.505 74 G N -0.269 108.703 108.800 0.287 0.000 2.149 74 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 74 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 74 G C -0.054 174.846 174.900 0.001 0.000 1.018 74 G CA 0.285 45.496 45.100 0.185 0.000 0.728 74 G HN 0.296 nan 8.290 nan 0.000 0.508 75 V N 2.336 122.206 119.914 -0.073 0.000 2.347 75 V HA 0.492 4.612 4.120 0.000 0.000 0.280 75 V C -1.474 174.577 176.094 -0.071 0.000 1.021 75 V CA -1.700 60.469 62.300 -0.219 0.000 0.847 75 V CB 1.847 33.448 31.823 -0.370 0.000 0.990 75 V HN 0.243 nan 8.190 nan 0.000 0.444 76 P HA 0.209 nan 4.420 nan 0.000 0.276 76 P C 0.902 178.200 177.300 -0.004 0.000 1.230 76 P CA 0.867 63.959 63.100 -0.014 0.000 0.776 76 P CB 1.269 32.966 31.700 -0.005 0.000 0.888 77 G N 1.634 110.438 108.800 0.008 0.000 2.189 77 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 77 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 77 G C 0.522 175.443 174.900 0.035 0.000 0.975 77 G CA 0.391 45.503 45.100 0.020 0.000 0.644 77 G HN 0.428 nan 8.290 nan 0.000 0.537 78 V N -0.494 119.447 119.914 0.045 0.000 3.029 78 V HA 0.209 4.329 4.120 0.000 0.000 0.230 78 V C 2.324 178.545 176.094 0.211 0.000 1.254 78 V CA 2.443 64.791 62.300 0.081 0.000 1.276 78 V CB 0.407 32.242 31.823 0.020 0.000 1.080 78 V HN 0.798 nan 8.190 nan 0.000 0.495 79 T N -1.491 113.173 114.554 0.183 0.000 2.959 79 T HA 0.310 4.660 4.350 0.000 0.000 0.254 79 T C 0.391 175.136 174.700 0.074 0.000 1.003 79 T CA 0.279 62.525 62.100 0.243 0.000 0.950 79 T CB 0.336 69.359 68.868 0.259 0.000 1.090 79 T HN 0.627 nan 8.240 nan 0.000 0.503 80 Q N -0.287 119.540 119.800 0.045 0.000 2.687 80 Q HA 0.462 4.802 4.340 0.000 0.000 0.295 80 Q C -1.764 174.225 176.000 -0.018 0.000 0.920 80 Q CA -1.230 54.572 55.803 -0.001 0.000 0.766 80 Q CB 1.008 29.691 28.738 -0.092 0.000 1.467 80 Q HN 0.198 nan 8.270 nan 0.000 0.415 81 Q N 0.824 120.611 119.800 -0.023 0.000 2.306 81 Q HA 0.427 4.767 4.340 0.000 0.000 0.241 81 Q C -2.162 173.791 176.000 -0.079 0.000 0.948 81 Q CA -1.910 53.876 55.803 -0.029 0.000 0.886 81 Q CB 0.715 29.451 28.738 -0.003 0.000 1.227 81 Q HN 0.422 nan 8.270 nan 0.000 0.457 82 P HA -0.005 nan 4.420 nan 0.000 0.269 82 P C -0.608 176.647 177.300 -0.076 0.000 1.217 82 P CA 0.289 63.344 63.100 -0.076 0.000 0.783 82 P CB 0.420 32.082 31.700 -0.064 0.000 0.898 83 I N 1.667 122.200 120.570 -0.062 0.000 2.329 83 I HA 0.083 4.253 4.170 0.000 0.000 0.295 83 I C 1.197 177.312 176.117 -0.003 0.000 1.109 83 I CA -0.331 60.966 61.300 -0.004 0.000 1.297 83 I CB -0.132 37.909 38.000 0.067 0.000 1.433 83 I HN 0.178 nan 8.210 nan 0.000 0.509 84 E N 4.446 124.643 120.200 -0.005 0.000 2.392 84 E HA 0.255 4.605 4.350 0.000 0.000 0.256 84 E C 0.225 176.818 176.600 -0.012 0.000 1.145 84 E CA -0.357 56.027 56.400 -0.027 0.000 0.929 84 E CB 0.766 30.457 29.700 -0.015 0.000 0.998 84 E HN 0.637 nan 8.360 nan 0.000 0.442 85 A N 0.488 123.287 122.820 -0.035 0.000 2.566 85 A HA 0.314 4.634 4.320 0.000 0.000 0.245 85 A C 1.307 178.901 177.584 0.017 0.000 1.056 85 A CA 1.006 53.035 52.037 -0.014 0.000 0.757 85 A CB -0.752 18.234 19.000 -0.024 0.000 0.979 85 A HN 0.785 nan 8.150 nan 0.000 0.508 86 G N 2.278 111.100 108.800 0.037 0.000 2.205 86 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 86 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 86 G C -0.007 174.923 174.900 0.050 0.000 0.980 86 G CA 0.544 45.670 45.100 0.044 0.000 0.632 86 G HN 0.830 nan 8.290 nan 0.000 0.533 87 D N 0.246 120.679 120.400 0.056 0.000 2.387 87 D HA 0.747 5.387 4.640 0.000 0.000 0.255 87 D C 0.375 176.732 176.300 0.096 0.000 1.081 87 D CA 0.115 54.154 54.000 0.066 0.000 0.994 87 D CB 1.417 42.254 40.800 0.061 0.000 1.127 87 D HN 0.145 nan 8.370 nan 0.000 0.513 88 S N -0.459 115.302 115.700 0.101 0.000 2.638 88 S HA 0.672 5.142 4.470 0.000 0.000 0.302 88 S C -1.377 173.330 174.600 0.178 0.000 1.096 88 S CA -0.638 57.639 58.200 0.128 0.000 0.953 88 S CB 1.617 64.866 63.200 0.081 0.000 1.107 88 S HN 0.460 nan 8.310 nan 0.000 0.503 89 Y N 0.098 120.403 120.300 0.008 0.000 2.521 89 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 89 Y C -1.203 174.630 175.900 -0.112 0.000 1.151 89 Y CA -0.334 57.714 58.100 -0.087 0.000 1.054 89 Y CB 1.522 39.907 38.460 -0.126 0.000 1.338 89 Y HN 0.590 nan 8.280 nan 0.000 0.453 90 T N 5.578 119.809 114.554 -0.540 0.000 2.779 90 T HA 0.427 4.777 4.350 0.000 0.000 0.280 90 T C -1.466 172.991 174.700 -0.405 0.000 0.987 90 T CA -0.328 61.591 62.100 -0.302 0.000 0.966 90 T CB 0.204 68.925 68.868 -0.244 0.000 0.933 90 T HN 0.369 nan 8.240 nan 0.000 0.442 91 Y N 2.285 122.658 120.300 0.121 0.000 2.342 91 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 91 Y C 0.787 176.676 175.900 -0.019 0.000 1.067 91 Y CA -0.720 57.496 58.100 0.195 0.000 1.128 91 Y CB 1.236 39.971 38.460 0.459 0.000 1.200 91 Y HN 0.313 nan 8.280 nan 0.000 0.464 92 K N 4.853 125.328 120.400 0.124 0.000 2.507 92 K HA 0.595 4.915 4.320 0.000 0.000 0.251 92 K C -1.638 174.986 176.600 0.040 0.000 0.943 92 K CA -0.711 55.528 56.287 -0.080 0.000 0.794 92 K CB 2.061 34.496 32.500 -0.108 0.000 1.188 92 K HN 0.584 nan 8.250 nan 0.000 0.428 93 F N -0.867 118.991 119.950 -0.152 0.000 2.693 93 F HA 0.492 5.019 4.527 0.000 0.000 0.309 93 F C -1.192 174.533 175.800 -0.125 0.000 1.129 93 F CA -1.277 56.648 58.000 -0.126 0.000 0.948 93 F CB 1.270 40.176 39.000 -0.158 0.000 1.315 93 F HN 0.168 nan 8.300 nan 0.000 0.447 94 K N 1.639 122.112 120.400 0.121 0.000 2.201 94 K HA 0.742 5.062 4.320 0.000 0.000 0.278 94 K C -0.295 176.397 176.600 0.153 0.000 1.027 94 K CA -0.609 55.703 56.287 0.041 0.000 0.909 94 K CB 1.593 34.112 32.500 0.032 0.000 1.062 94 K HN 0.953 nan 8.250 nan 0.000 0.465 95 A N 4.436 127.302 122.820 0.077 0.000 3.118 95 A HA 0.061 4.381 4.320 0.000 0.000 0.256 95 A C 0.116 177.726 177.584 0.043 0.000 1.667 95 A CA -0.323 51.780 52.037 0.111 0.000 1.338 95 A CB -0.576 18.466 19.000 0.070 0.000 1.127 95 A HN 0.873 nan 8.150 nan 0.000 0.634 96 D N -0.463 119.962 120.400 0.041 0.000 2.349 96 D HA 0.010 4.650 4.640 0.000 0.000 0.215 96 D C 0.770 177.060 176.300 -0.018 0.000 1.016 96 D CA 0.115 54.130 54.000 0.024 0.000 0.870 96 D CB 0.036 40.871 40.800 0.058 0.000 0.917 96 D HN 0.320 nan 8.370 nan 0.000 0.524 97 R N 1.713 122.154 120.500 -0.098 0.000 2.229 97 R HA 0.383 4.723 4.340 0.000 0.000 0.328 97 R C 0.034 176.305 176.300 -0.049 0.000 1.009 97 R CA -0.837 55.153 56.100 -0.183 0.000 0.864 97 R CB 0.079 30.093 30.300 -0.476 0.000 1.085 97 R HN 0.248 nan 8.270 nan 0.000 0.453 98 I N 1.375 121.943 120.570 -0.003 0.000 2.834 98 I HA 0.852 5.022 4.170 0.000 0.000 0.305 98 I C 0.542 176.688 176.117 0.048 0.000 1.008 98 I CA 0.113 61.436 61.300 0.038 0.000 1.273 98 I CB 1.188 39.222 38.000 0.057 0.000 1.432 98 I HN 0.815 nan 8.210 nan 0.000 0.557 99 G N 3.023 111.855 108.800 0.053 0.000 2.500 99 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 99 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 99 G C -0.314 174.600 174.900 0.025 0.000 1.283 99 G CA -0.339 44.769 45.100 0.013 0.000 0.960 99 G HN 0.873 nan 8.290 nan 0.000 0.528 100 T N 2.059 116.586 114.554 -0.044 0.000 2.775 100 T HA 0.506 4.856 4.350 0.000 0.000 0.287 100 T C 0.799 175.532 174.700 0.055 0.000 0.909 100 T CA 0.405 62.482 62.100 -0.039 0.000 1.081 100 T CB -0.374 68.334 68.868 -0.267 0.000 0.891 100 T HN 0.573 nan 8.240 nan 0.000 0.544 101 L N 2.735 124.095 121.223 0.228 0.000 2.299 101 L HA 0.831 5.171 4.340 0.000 0.000 0.268 101 L C -0.193 177.051 176.870 0.623 0.000 1.012 101 L CA -1.328 53.733 54.840 0.369 0.000 0.816 101 L CB 1.367 43.598 42.059 0.286 0.000 1.355 101 L HN 0.647 nan 8.230 nan 0.000 0.457 102 W N 0.259 121.714 121.300 0.259 0.000 2.988 102 W HA 0.565 5.225 4.660 0.000 0.000 0.355 102 W C -2.214 174.423 176.519 0.196 0.000 1.233 102 W CA -1.484 56.001 57.345 0.232 0.000 1.176 102 W CB 0.631 30.218 29.460 0.211 0.000 1.477 102 W HN 0.487 nan 8.180 nan 0.000 0.582 103 Y N 0.277 120.571 120.300 -0.010 0.000 2.524 103 Y HA 0.777 5.327 4.550 0.000 0.000 0.347 103 Y C -0.899 174.784 175.900 -0.362 0.000 1.005 103 Y CA -1.288 56.513 58.100 -0.498 0.000 1.025 103 Y CB 1.592 39.664 38.460 -0.647 0.000 1.275 103 Y HN 0.749 nan 8.280 nan 0.000 0.460 104 H N -0.107 118.734 119.070 -0.381 0.000 3.014 104 H HA 0.496 5.052 4.556 0.000 0.000 0.337 104 H C -1.369 173.980 175.328 0.035 0.000 1.320 104 H CA -1.521 54.479 56.048 -0.080 0.000 1.128 104 H CB 0.736 30.387 29.762 -0.184 0.000 1.862 104 H HN 1.133 nan 8.280 nan 0.000 0.536 105 C N 1.537 121.081 119.300 0.406 0.000 2.679 105 C HA 0.125 4.585 4.460 0.000 0.000 0.417 105 C C 0.815 175.996 174.990 0.318 0.000 1.302 105 C CA 0.244 59.462 59.018 0.332 0.000 1.973 105 C CB -0.597 27.359 27.740 0.361 0.000 2.715 105 C HN 1.004 nan 8.230 nan 0.000 0.628 106 H N 2.513 121.671 119.070 0.147 0.000 2.662 106 H HA 0.330 4.886 4.556 0.000 0.000 0.268 106 H C -0.446 174.899 175.328 0.028 0.000 1.152 106 H CA 0.186 56.292 56.048 0.097 0.000 1.072 106 H CB 0.551 30.314 29.762 0.001 0.000 1.660 106 H HN 0.470 nan 8.280 nan 0.000 0.584 107 V N 1.938 121.909 119.914 0.095 0.000 2.472 107 V HA 0.102 4.222 4.120 0.000 0.000 0.290 107 V C 0.443 176.366 176.094 -0.285 0.000 1.037 107 V CA -0.894 61.366 62.300 -0.066 0.000 0.908 107 V CB 1.468 33.227 31.823 -0.107 0.000 0.985 107 V HN 0.505 nan 8.190 nan 0.000 0.454 108 N N 2.523 121.068 118.700 -0.257 0.000 2.707 108 N HA -0.157 4.584 4.740 0.000 0.000 0.253 108 N C 1.043 176.446 175.510 -0.177 0.000 0.998 108 N CA 0.820 53.700 53.050 -0.285 0.000 0.751 108 N CB -0.908 37.268 38.487 -0.519 0.000 0.920 108 N HN 0.504 nan 8.380 nan 0.000 0.539 109 V N 0.688 120.550 119.914 -0.088 0.000 2.324 109 V HA -0.346 3.774 4.120 0.000 0.000 0.250 109 V C 2.377 178.485 176.094 0.022 0.000 1.060 109 V CA 2.263 64.540 62.300 -0.039 0.000 1.042 109 V CB -0.271 31.467 31.823 -0.141 0.000 0.650 109 V HN 0.687 nan 8.190 nan 0.000 0.450 110 N N 0.571 119.281 118.700 0.017 0.000 2.137 110 N HA -0.287 4.453 4.740 0.000 0.000 0.190 110 N C 1.829 177.394 175.510 0.092 0.000 1.017 110 N CA 2.285 55.361 53.050 0.044 0.000 0.859 110 N CB -0.321 38.190 38.487 0.039 0.000 1.002 110 N HN 0.719 nan 8.380 nan 0.000 0.428 111 E N -0.085 120.202 120.200 0.145 0.000 2.079 111 E HA -0.065 4.285 4.350 0.000 0.000 0.191 111 E C 1.890 178.700 176.600 0.350 0.000 0.961 111 E CA 0.126 56.674 56.400 0.247 0.000 0.823 111 E CB -0.092 29.799 29.700 0.319 0.000 0.789 111 E HN 0.522 nan 8.360 nan 0.000 0.459 112 H N -0.367 118.814 119.070 0.184 0.000 2.357 112 H HA -0.074 4.482 4.556 0.000 0.000 0.301 112 H C 2.218 177.662 175.328 0.193 0.000 1.082 112 H CA 1.339 57.529 56.048 0.237 0.000 1.342 112 H CB 0.533 30.434 29.762 0.232 0.000 1.389 112 H HN 0.084 nan 8.280 nan 0.000 0.511 113 V N -0.034 120.055 119.914 0.292 0.000 2.535 113 V HA -0.061 4.059 4.120 0.000 0.000 0.246 113 V C 2.674 178.883 176.094 0.192 0.000 1.045 113 V CA 1.379 63.846 62.300 0.279 0.000 1.058 113 V CB -0.576 31.317 31.823 0.115 0.000 0.689 113 V HN 0.521 nan 8.190 nan 0.000 0.461 114 G N 0.497 109.354 108.800 0.096 0.000 2.421 114 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 114 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 114 G C 1.400 176.237 174.900 -0.106 0.000 1.171 114 G CA 1.929 47.028 45.100 -0.003 0.000 0.775 114 G HN 0.730 nan 8.290 nan 0.000 0.543 115 V N -4.640 115.266 119.914 -0.013 0.000 3.382 115 V HA 0.480 4.600 4.120 0.000 0.000 0.296 115 V C 1.371 177.535 176.094 0.117 0.000 1.529 115 V CA -0.237 62.025 62.300 -0.063 0.000 1.048 115 V CB 0.446 32.384 31.823 0.192 0.000 0.878 115 V HN 0.060 nan 8.190 nan 0.000 0.442 116 R N 1.614 122.195 120.500 0.135 0.000 2.468 116 R HA 0.439 4.779 4.340 0.000 0.000 0.280 116 R C 1.571 177.856 176.300 -0.025 0.000 0.963 116 R CA 0.331 56.503 56.100 0.120 0.000 1.083 116 R CB 0.253 30.610 30.300 0.095 0.000 1.200 116 R HN 0.923 nan 8.270 nan 0.000 0.541 117 G N 1.747 110.473 108.800 -0.123 0.000 2.198 117 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 117 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 117 G C 0.367 174.741 174.900 -0.876 0.000 1.025 117 G CA 0.224 44.960 45.100 -0.606 0.000 0.769 117 G HN 0.273 nan 8.290 nan 0.000 0.507 118 M N 0.827 120.186 119.600 -0.401 0.000 3.596 118 M HA 0.342 4.822 4.480 0.000 0.000 0.219 118 M C 0.235 176.697 176.300 0.269 0.000 1.471 118 M CA 0.278 55.463 55.300 -0.191 0.000 1.644 118 M CB -0.712 31.857 32.600 -0.051 0.000 1.083 118 M HN 0.496 nan 8.290 nan 0.000 0.579 119 W N -0.525 120.951 121.300 0.294 0.000 3.153 119 W HA 0.769 5.429 4.660 0.000 0.000 0.316 119 W C -0.946 175.474 176.519 -0.164 0.000 1.255 119 W CA -1.216 56.201 57.345 0.120 0.000 1.192 119 W CB 0.650 30.284 29.460 0.289 0.000 1.400 119 W HN 0.314 nan 8.180 nan 0.000 0.568 120 G N 1.140 109.710 108.800 -0.384 0.000 2.608 120 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 120 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 120 G C -3.453 171.193 174.900 -0.424 0.000 1.425 120 G CA -1.251 43.568 45.100 -0.470 0.000 0.787 120 G HN 0.173 nan 8.290 nan 0.000 0.484 121 P HA 0.516 nan 4.420 nan 0.000 0.292 121 P C -1.149 176.346 177.300 0.325 0.000 1.283 121 P CA -0.645 62.494 63.100 0.065 0.000 0.835 121 P CB 2.258 33.888 31.700 -0.116 0.000 1.017 122 L N 4.931 126.411 121.223 0.428 0.000 2.345 122 L HA 0.441 4.781 4.340 0.000 0.000 0.274 122 L C -1.134 175.923 176.870 0.312 0.000 0.999 122 L CA -0.619 54.462 54.840 0.402 0.000 0.849 122 L CB 0.508 42.860 42.059 0.489 0.000 1.220 122 L HN 0.156 nan 8.230 nan 0.000 0.422 123 I N 6.394 127.113 120.570 0.247 0.000 2.312 123 I HA 0.352 4.522 4.170 0.000 0.000 0.290 123 I C -0.294 176.004 176.117 0.301 0.000 1.008 123 I CA -0.569 60.855 61.300 0.207 0.000 1.226 123 I CB 1.578 39.588 38.000 0.018 0.000 1.371 123 I HN 0.229 nan 8.210 nan 0.000 0.468 124 V N 5.696 125.740 119.914 0.217 0.000 2.313 124 V HA 0.240 4.360 4.120 0.000 0.000 0.278 124 V C -0.189 176.001 176.094 0.160 0.000 1.017 124 V CA -0.823 61.583 62.300 0.175 0.000 0.823 124 V CB 1.374 33.266 31.823 0.114 0.000 1.010 124 V HN 0.539 nan 8.190 nan 0.000 0.443 125 D N 7.759 128.278 120.400 0.199 0.000 2.371 125 D HA 0.220 4.860 4.640 0.000 0.000 0.256 125 D C -2.159 174.203 176.300 0.104 0.000 1.193 125 D CA -1.082 53.034 54.000 0.193 0.000 0.881 125 D CB 1.131 42.108 40.800 0.294 0.000 1.143 125 D HN 0.314 nan 8.370 nan 0.000 0.473 126 P HA 0.053 nan 4.420 nan 0.000 0.271 126 P C 0.382 177.723 177.300 0.068 0.000 1.218 126 P CA -0.315 62.828 63.100 0.073 0.000 0.780 126 P CB 1.143 32.892 31.700 0.083 0.000 0.901 127 K N 0.641 121.070 120.400 0.048 0.000 2.211 127 K HA -0.076 4.244 4.320 0.000 0.000 0.203 127 K C 0.618 177.247 176.600 0.049 0.000 1.050 127 K CA 1.127 57.440 56.287 0.044 0.000 0.945 127 K CB 0.093 32.610 32.500 0.028 0.000 0.732 127 K HN 0.469 nan 8.250 nan 0.000 0.451 128 Q N 0.915 120.746 119.800 0.052 0.000 2.674 128 Q HA 0.255 4.595 4.340 0.000 0.000 0.249 128 Q C -2.471 173.566 176.000 0.063 0.000 1.011 128 Q CA -1.702 54.132 55.803 0.051 0.000 0.734 128 Q CB 1.414 30.177 28.738 0.042 0.000 1.201 128 Q HN 0.144 nan 8.270 nan 0.000 0.498 129 P HA 0.188 nan 4.420 nan 0.000 0.274 129 P C 0.130 177.475 177.300 0.075 0.000 1.246 129 P CA -0.477 62.674 63.100 0.085 0.000 0.795 129 P CB 1.234 32.982 31.700 0.081 0.000 1.006 130 L N 2.034 123.312 121.223 0.092 0.000 2.483 130 L HA 0.035 4.375 4.340 0.000 0.000 0.276 130 L C -1.005 175.895 176.870 0.050 0.000 1.213 130 L CA -1.342 53.535 54.840 0.061 0.000 0.843 130 L CB -0.273 41.822 42.059 0.060 0.000 1.107 130 L HN 0.287 nan 8.230 nan 0.000 0.487 131 P HA -0.234 nan 4.420 nan 0.000 0.216 131 P C 1.634 178.953 177.300 0.032 0.000 1.154 131 P CA 1.447 64.566 63.100 0.030 0.000 0.865 131 P CB 0.207 31.920 31.700 0.023 0.000 0.789 132 I N -0.478 120.111 120.570 0.031 0.000 2.394 132 I HA -0.224 3.946 4.170 0.000 0.000 0.251 132 I C 1.936 178.076 176.117 0.038 0.000 1.136 132 I CA 1.554 62.873 61.300 0.031 0.000 1.425 132 I CB -0.154 37.860 38.000 0.023 0.000 1.079 132 I HN -0.058 nan 8.210 nan 0.000 0.425 133 E N 0.587 120.819 120.200 0.053 0.000 2.204 133 E HA -0.222 4.128 4.350 0.000 0.000 0.195 133 E C 1.803 178.426 176.600 0.038 0.000 0.990 133 E CA 0.894 57.324 56.400 0.050 0.000 0.821 133 E CB 0.047 29.790 29.700 0.071 0.000 0.750 133 E HN 0.522 nan 8.360 nan 0.000 0.477 134 K N 0.384 120.807 120.400 0.039 0.000 2.439 134 K HA -0.028 4.292 4.320 0.000 0.000 0.197 134 K C 1.717 178.333 176.600 0.027 0.000 1.041 134 K CA 0.503 56.810 56.287 0.033 0.000 0.970 134 K CB 0.079 32.599 32.500 0.033 0.000 0.773 134 K HN 0.039 nan 8.250 nan 0.000 0.479 135 R N 0.754 121.270 120.500 0.026 0.000 2.280 135 R HA 0.096 4.436 4.340 0.000 0.000 0.195 135 R C 0.276 176.587 176.300 0.018 0.000 0.935 135 R CA -0.097 56.016 56.100 0.023 0.000 1.033 135 R CB 0.292 30.607 30.300 0.025 0.000 0.964 135 R HN -0.101 nan 8.270 nan 0.000 0.489 136 V N 2.037 121.960 119.914 0.015 0.000 2.599 136 V HA -0.068 4.052 4.120 0.000 0.000 0.300 136 V C 1.535 177.631 176.094 0.003 0.000 1.034 136 V CA 1.023 63.327 62.300 0.006 0.000 1.115 136 V CB 1.289 33.112 31.823 0.000 0.000 0.934 136 V HN 0.411 nan 8.190 nan 0.000 0.485 137 T N 0.926 115.479 114.554 -0.002 0.000 3.001 137 T HA 0.255 4.605 4.350 0.000 0.000 0.251 137 T C 0.337 175.032 174.700 -0.008 0.000 1.040 137 T CA -0.114 61.985 62.100 -0.002 0.000 0.985 137 T CB 0.212 69.081 68.868 0.000 0.000 1.011 137 T HN 0.520 nan 8.240 nan 0.000 0.509 138 K N 0.760 121.150 120.400 -0.016 0.000 2.565 138 K HA 0.389 4.709 4.320 0.000 0.000 0.251 138 K C -2.478 174.105 176.600 -0.028 0.000 0.956 138 K CA -0.498 55.778 56.287 -0.018 0.000 0.809 138 K CB 2.021 34.508 32.500 -0.022 0.000 1.267 138 K HN -0.032 nan 8.250 nan 0.000 0.438 139 D N 2.681 123.066 120.400 -0.024 0.000 2.256 139 D HA 0.487 5.127 4.640 0.000 0.000 0.246 139 D C -1.436 174.859 176.300 -0.008 0.000 1.042 139 D CA -0.407 53.573 54.000 -0.033 0.000 0.841 139 D CB 1.966 42.739 40.800 -0.045 0.000 1.223 139 D HN 0.194 nan 8.370 nan 0.000 0.470 140 V N 4.721 124.623 119.914 -0.020 0.000 2.623 140 V HA 0.429 4.549 4.120 0.000 0.000 0.304 140 V C -0.018 176.109 176.094 0.055 0.000 1.054 140 V CA -0.712 61.594 62.300 0.010 0.000 0.882 140 V CB 1.841 33.577 31.823 -0.145 0.000 1.002 140 V HN 0.498 nan 8.190 nan 0.000 0.424 141 I N 5.452 126.141 120.570 0.199 0.000 2.354 141 I HA 0.511 4.681 4.170 0.000 0.000 0.292 141 I C -0.338 175.937 176.117 0.262 0.000 0.989 141 I CA -0.244 61.206 61.300 0.249 0.000 1.188 141 I CB 1.543 39.691 38.000 0.247 0.000 1.342 141 I HN 0.454 nan 8.210 nan 0.000 0.457 142 M N 7.836 127.589 119.600 0.255 0.000 2.053 142 M HA 0.463 4.943 4.480 0.000 0.000 0.297 142 M C -1.100 175.309 176.300 0.181 0.000 0.921 142 M CA -0.284 55.161 55.300 0.240 0.000 0.918 142 M CB 1.617 34.378 32.600 0.270 0.000 1.499 142 M HN 0.411 nan 8.290 nan 0.000 0.422 143 M N 3.729 123.291 119.600 -0.063 0.000 2.066 143 M HA 0.458 4.938 4.480 0.000 0.000 0.340 143 M C -0.916 175.186 176.300 -0.329 0.000 1.053 143 M CA -0.556 54.568 55.300 -0.294 0.000 0.983 143 M CB 1.358 33.646 32.600 -0.521 0.000 1.520 143 M HN 0.548 nan 8.290 nan 0.000 0.428 144 M N 2.601 121.972 119.600 -0.383 0.000 2.277 144 M HA 0.473 4.953 4.480 0.000 0.000 0.350 144 M C 0.110 176.092 176.300 -0.530 0.000 1.180 144 M CA 0.191 55.195 55.300 -0.493 0.000 1.103 144 M CB 1.635 33.694 32.600 -0.900 0.000 1.577 144 M HN 0.744 nan 8.290 nan 0.000 0.459 145 S N 0.122 115.627 115.700 -0.325 0.000 2.688 145 S HA 0.943 5.413 4.470 0.000 0.000 0.275 145 S C -0.654 173.849 174.600 -0.162 0.000 1.175 145 S CA -0.594 57.436 58.200 -0.283 0.000 0.818 145 S CB 1.629 64.567 63.200 -0.437 0.000 1.157 145 S HN 0.812 nan 8.310 nan 0.000 0.482 146 T N -1.976 112.341 114.554 -0.395 0.000 2.901 146 T HA 0.817 5.167 4.350 0.000 0.000 0.293 146 T C -1.904 172.339 174.700 -0.763 0.000 1.084 146 T CA -0.682 61.183 62.100 -0.392 0.000 1.008 146 T CB 1.062 69.832 68.868 -0.163 0.000 1.170 146 T HN 0.783 nan 8.240 nan 0.000 0.509 147 W N -0.089 121.043 121.300 -0.280 0.000 3.022 147 W HA 0.576 5.236 4.660 0.000 0.000 0.335 147 W C -0.802 175.663 176.519 -0.089 0.000 1.133 147 W CA -0.775 56.405 57.345 -0.275 0.000 1.219 147 W CB 1.721 30.906 29.460 -0.458 0.000 1.409 147 W HN 0.707 nan 8.180 nan 0.000 0.507 148 E N 0.946 121.336 120.200 0.316 0.000 2.102 148 E HA 0.166 4.516 4.350 0.000 0.000 0.263 148 E C 0.856 177.683 176.600 0.378 0.000 0.894 148 E CA -0.224 56.347 56.400 0.286 0.000 0.746 148 E CB 1.424 31.247 29.700 0.205 0.000 1.129 148 E HN 0.466 nan 8.360 nan 0.000 0.416 149 S N 2.323 118.216 115.700 0.322 0.000 2.419 149 S HA -0.218 4.252 4.470 0.000 0.000 0.233 149 S C 1.986 176.626 174.600 0.067 0.000 1.016 149 S CA 0.952 59.279 58.200 0.213 0.000 0.974 149 S CB -0.078 63.278 63.200 0.261 0.000 0.786 149 S HN 0.499 nan 8.310 nan 0.000 0.492 150 A N 1.387 124.256 122.820 0.082 0.000 2.019 150 A HA 0.105 4.425 4.320 0.000 0.000 0.219 150 A C 2.107 179.675 177.584 -0.028 0.000 1.164 150 A CA 1.485 53.538 52.037 0.026 0.000 0.644 150 A CB -0.744 18.284 19.000 0.047 0.000 0.805 150 A HN 1.273 nan 8.150 nan 0.000 0.449 151 V N -4.541 115.353 119.914 -0.033 0.000 3.214 151 V HA 0.631 4.751 4.120 0.000 0.000 0.330 151 V C 1.617 177.497 176.094 -0.356 0.000 1.403 151 V CA 0.331 62.570 62.300 -0.102 0.000 1.143 151 V CB -0.707 31.124 31.823 0.013 0.000 1.098 151 V HN 0.396 nan 8.190 nan 0.000 0.463 152 A N 0.664 123.145 122.820 -0.565 0.000 1.940 152 A HA -0.211 4.109 4.320 0.000 0.000 0.219 152 A C 1.749 178.853 177.584 -0.800 0.000 1.176 152 A CA 2.299 53.625 52.037 -1.184 0.000 0.631 152 A CB -0.407 18.111 19.000 -0.804 0.000 0.814 152 A HN 0.587 nan 8.150 nan 0.000 0.446 153 D N -0.937 119.170 120.400 -0.489 0.000 2.463 153 D HA 0.212 4.852 4.640 0.000 0.000 0.224 153 D C -0.381 175.701 176.300 -0.363 0.000 1.174 153 D CA 0.128 53.885 54.000 -0.405 0.000 0.829 153 D CB -0.101 40.535 40.800 -0.273 0.000 0.993 153 D HN 0.292 nan 8.370 nan 0.000 0.497 154 K N 0.903 121.083 120.400 -0.367 0.000 2.756 154 K HA 0.136 4.456 4.320 0.000 0.000 0.218 154 K C -1.081 175.445 176.600 -0.124 0.000 1.057 154 K CA -0.716 55.446 56.287 -0.209 0.000 1.056 154 K CB 0.882 33.317 32.500 -0.108 0.000 1.235 154 K HN -0.080 nan 8.250 nan 0.000 0.547 155 Y N 0.459 120.722 120.300 -0.061 0.000 2.702 155 Y HA 0.080 4.630 4.550 0.000 0.000 0.336 155 Y C 1.694 177.652 175.900 0.095 0.000 1.235 155 Y CA 1.533 59.641 58.100 0.014 0.000 1.492 155 Y CB 0.602 39.109 38.460 0.078 0.000 1.308 155 Y HN 0.887 nan 8.280 nan 0.000 0.589 156 G N 1.262 110.265 108.800 0.339 0.000 2.176 156 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 156 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 156 G C -0.106 174.894 174.900 0.167 0.000 0.986 156 G CA -0.036 45.208 45.100 0.240 0.000 0.643 156 G HN 0.554 nan 8.290 nan 0.000 0.522 157 E N -0.838 119.454 120.200 0.153 0.000 2.392 157 E HA 0.633 4.983 4.350 0.000 0.000 0.269 157 E C 0.343 177.020 176.600 0.128 0.000 0.924 157 E CA -0.360 56.107 56.400 0.112 0.000 0.784 157 E CB 2.280 32.021 29.700 0.068 0.000 1.292 157 E HN 1.541 nan 8.360 nan 0.000 0.447 158 G N -0.674 108.193 108.800 0.110 0.000 2.541 158 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 158 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 158 G C 0.440 175.408 174.900 0.114 0.000 1.286 158 G CA -0.094 45.077 45.100 0.119 0.000 0.894 158 G HN 1.259 nan 8.290 nan 0.000 0.575 159 G N -1.655 107.206 108.800 0.101 0.000 2.160 159 G HA2 0.286 4.246 3.960 0.000 0.000 0.244 159 G HA3 0.286 4.246 3.960 0.000 0.000 0.244 159 G C 0.825 175.762 174.900 0.062 0.000 1.022 159 G CA 1.639 46.786 45.100 0.078 0.000 0.741 159 G HN 2.874 nan 8.290 nan 0.000 0.508 160 T N -3.598 110.993 114.554 0.061 0.000 2.942 160 T HA 0.739 5.089 4.350 0.000 0.000 0.289 160 T C -1.100 173.629 174.700 0.048 0.000 1.044 160 T CA -1.205 60.926 62.100 0.051 0.000 1.023 160 T CB 2.680 71.578 68.868 0.050 0.000 1.123 160 T HN -0.138 nan 8.240 nan 0.000 0.512 161 P HA 0.015 nan 4.420 nan 0.000 0.221 161 P C 1.054 178.380 177.300 0.044 0.000 1.145 161 P CA 0.864 63.990 63.100 0.042 0.000 0.795 161 P CB -0.120 31.602 31.700 0.036 0.000 0.775 162 M N -1.970 117.656 119.600 0.043 0.000 2.558 162 M HA 0.036 4.516 4.480 0.000 0.000 0.255 162 M C 0.378 176.707 176.300 0.049 0.000 1.113 162 M CA 0.518 55.843 55.300 0.043 0.000 1.097 162 M CB -1.053 31.570 32.600 0.038 0.000 1.426 162 M HN -0.126 nan 8.290 nan 0.000 0.488 163 N N -0.920 117.814 118.700 0.056 0.000 2.445 163 N HA 0.404 5.144 4.740 0.000 0.000 0.264 163 N C -1.046 174.505 175.510 0.069 0.000 1.227 163 N CA -0.355 52.734 53.050 0.065 0.000 0.963 163 N CB 1.215 39.747 38.487 0.074 0.000 1.188 163 N HN -0.181 nan 8.380 nan 0.000 0.491 164 V N 0.930 120.890 119.914 0.077 0.000 2.378 164 V HA 0.550 4.670 4.120 0.000 0.000 0.288 164 V C -0.237 175.906 176.094 0.082 0.000 1.016 164 V CA -0.985 61.364 62.300 0.082 0.000 0.840 164 V CB 1.029 32.901 31.823 0.081 0.000 0.994 164 V HN 0.788 nan 8.190 nan 0.000 0.431 165 A N 3.599 126.460 122.820 0.068 0.000 2.350 165 A HA 0.541 4.861 4.320 0.000 0.000 0.293 165 A C 0.581 178.115 177.584 -0.083 0.000 1.231 165 A CA -0.252 51.774 52.037 -0.018 0.000 0.883 165 A CB -0.040 18.940 19.000 -0.034 0.000 1.133 165 A HN 0.933 nan 8.150 nan 0.000 0.533 166 D N 0.669 120.986 120.400 -0.137 0.000 2.500 166 D HA 0.155 4.795 4.640 0.000 0.000 0.217 166 D C -0.516 175.531 176.300 -0.422 0.000 1.159 166 D CA 0.270 54.185 54.000 -0.141 0.000 0.828 166 D CB -0.170 40.625 40.800 -0.008 0.000 1.039 166 D HN 0.473 nan 8.370 nan 0.000 0.512 167 Y N -0.624 119.328 120.300 -0.579 0.000 2.545 167 Y HA 0.594 5.144 4.550 0.000 0.000 0.348 167 Y C -0.933 174.507 175.900 -0.767 0.000 1.002 167 Y CA -1.253 56.603 58.100 -0.406 0.000 1.039 167 Y CB 1.993 40.406 38.460 -0.078 0.000 1.271 167 Y HN -0.328 nan 8.280 nan 0.000 0.467 168 F N 0.374 120.564 119.950 0.400 0.000 2.601 168 F HA 0.694 5.221 4.527 0.000 0.000 0.309 168 F C -0.490 175.518 175.800 0.347 0.000 1.089 168 F CA -0.839 57.339 58.000 0.298 0.000 0.940 168 F CB 2.433 41.504 39.000 0.118 0.000 1.273 168 F HN 0.374 nan 8.300 nan 0.000 0.450 169 S N 0.429 116.419 115.700 0.483 0.000 2.570 169 S HA 0.791 5.261 4.470 0.000 0.000 0.270 169 S C -2.002 172.753 174.600 0.258 0.000 1.149 169 S CA -0.894 57.550 58.200 0.406 0.000 0.837 169 S CB 1.739 65.261 63.200 0.538 0.000 1.124 169 S HN 0.815 nan 8.310 nan 0.000 0.465 170 V N 2.035 122.116 119.914 0.278 0.000 2.459 170 V HA 0.533 4.654 4.120 0.000 0.000 0.295 170 V C -0.541 175.657 176.094 0.174 0.000 1.029 170 V CA -0.434 61.989 62.300 0.205 0.000 0.874 170 V CB 0.676 32.673 31.823 0.290 0.000 0.985 170 V HN 1.038 nan 8.190 nan 0.000 0.438 171 N N 4.897 123.590 118.700 -0.012 0.000 2.716 171 N HA -0.245 4.496 4.740 0.000 0.000 0.250 171 N C 0.729 176.189 175.510 -0.083 0.000 1.033 171 N CA 1.607 54.509 53.050 -0.246 0.000 0.727 171 N CB -1.363 36.631 38.487 -0.822 0.000 0.950 171 N HN 1.884 nan 8.380 nan 0.000 0.541 172 A N -2.480 120.481 122.820 0.234 0.000 2.899 172 A HA -0.316 4.004 4.320 0.000 0.000 0.257 172 A C 0.218 177.887 177.584 0.142 0.000 1.335 172 A CA 1.840 54.069 52.037 0.321 0.000 0.924 172 A CB -1.426 17.664 19.000 0.150 0.000 1.105 172 A HN 0.521 nan 8.150 nan 0.000 0.765 173 K N -0.192 120.352 120.400 0.240 0.000 2.375 173 K HA 0.625 4.945 4.320 0.000 0.000 0.249 173 K C -0.425 176.319 176.600 0.240 0.000 0.942 173 K CA -0.033 56.369 56.287 0.191 0.000 0.806 173 K CB 2.063 34.718 32.500 0.257 0.000 1.227 173 K HN 0.372 nan 8.250 nan 0.000 0.430 174 S N 2.248 118.051 115.700 0.171 0.000 2.451 174 S HA 0.337 4.807 4.470 0.000 0.000 0.301 174 S C -0.567 174.176 174.600 0.238 0.000 1.116 174 S CA -0.767 57.584 58.200 0.251 0.000 1.093 174 S CB 0.246 63.600 63.200 0.256 0.000 1.017 174 S HN 0.496 nan 8.310 nan 0.000 0.482 175 F N 7.142 127.190 119.950 0.163 0.000 2.629 175 F HA 0.241 4.768 4.527 0.000 0.000 0.377 175 F C -1.312 174.535 175.800 0.078 0.000 1.101 175 F CA -1.132 56.946 58.000 0.129 0.000 1.301 175 F CB 0.935 39.959 39.000 0.040 0.000 1.062 175 F HN 0.500 nan 8.300 nan 0.000 0.583 176 P HA 0.011 nan 4.420 nan 0.000 0.255 176 P C 1.025 178.186 177.300 -0.232 0.000 1.248 176 P CA 0.712 63.183 63.100 -1.048 0.000 0.807 176 P CB 0.077 31.297 31.700 -0.799 0.000 1.150 177 L N -0.195 120.957 121.223 -0.119 0.000 2.599 177 L HA 0.045 4.385 4.340 0.000 0.000 0.230 177 L C 1.448 178.223 176.870 -0.159 0.000 1.141 177 L CA 0.370 55.145 54.840 -0.109 0.000 0.877 177 L CB -1.105 40.910 42.059 -0.073 0.000 1.009 177 L HN 0.079 nan 8.230 nan 0.000 0.447 178 T N -2.173 112.349 114.554 -0.054 0.000 2.689 178 T HA 0.198 4.548 4.350 0.000 0.000 0.308 178 T C 0.202 174.501 174.700 -0.667 0.000 1.021 178 T CA -0.529 61.389 62.100 -0.303 0.000 0.973 178 T CB 1.096 70.101 68.868 0.230 0.000 1.113 178 T HN -0.025 nan 8.240 nan 0.000 0.522 179 Q N 0.714 119.881 119.800 -1.055 0.000 2.413 179 Q HA 0.454 4.794 4.340 0.000 0.000 0.276 179 Q C -2.691 173.189 176.000 -0.201 0.000 1.099 179 Q CA -2.275 52.995 55.803 -0.887 0.000 0.814 179 Q CB 2.234 30.438 28.738 -0.889 0.000 1.379 179 Q HN 0.522 nan 8.270 nan 0.000 0.436 180 P HA 0.134 nan 4.420 nan 0.000 0.272 180 P C -0.535 177.093 177.300 0.547 0.000 1.223 180 P CA -0.307 63.038 63.100 0.409 0.000 0.784 180 P CB 0.851 32.741 31.700 0.318 0.000 0.923 181 L N 3.237 124.739 121.223 0.466 0.000 2.288 181 L HA 0.290 4.630 4.340 0.000 0.000 0.283 181 L C 0.446 177.421 176.870 0.175 0.000 1.072 181 L CA -0.562 54.442 54.840 0.273 0.000 0.862 181 L CB -0.067 42.009 42.059 0.027 0.000 1.245 181 L HN 0.265 nan 8.230 nan 0.000 0.432 182 R N 4.291 124.896 120.500 0.176 0.000 2.254 182 R HA 0.505 4.845 4.340 0.000 0.000 0.318 182 R C -0.544 175.745 176.300 -0.018 0.000 1.031 182 R CA -0.378 55.751 56.100 0.049 0.000 0.905 182 R CB 1.563 31.849 30.300 -0.024 0.000 1.050 182 R HN 0.527 nan 8.270 nan 0.000 0.456 183 V N -0.449 119.388 119.914 -0.130 0.000 3.158 183 V HA 0.704 4.824 4.120 0.000 0.000 0.311 183 V C -0.876 175.100 176.094 -0.197 0.000 1.181 183 V CA -1.130 61.044 62.300 -0.210 0.000 1.054 183 V CB 2.227 33.807 31.823 -0.405 0.000 1.085 183 V HN 0.813 nan 8.190 nan 0.000 0.446 184 K N 0.331 120.650 120.400 -0.134 0.000 2.443 184 K HA 0.568 4.888 4.320 0.000 0.000 0.251 184 K C -0.792 175.851 176.600 0.072 0.000 0.972 184 K CA -0.944 55.344 56.287 0.001 0.000 0.833 184 K CB 2.483 35.002 32.500 0.033 0.000 1.317 184 K HN 0.744 nan 8.250 nan 0.000 0.441 185 K N 0.343 120.894 120.400 0.251 0.000 2.511 185 K HA 0.020 4.340 4.320 0.000 0.000 0.280 185 K C 0.603 177.291 176.600 0.147 0.000 1.008 185 K CA 1.849 58.306 56.287 0.284 0.000 1.050 185 K CB -0.203 32.431 32.500 0.223 0.000 0.889 185 K HN 0.912 nan 8.250 nan 0.000 0.484 186 G N 3.091 111.974 108.800 0.138 0.000 2.234 186 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 186 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 186 G C -0.199 174.734 174.900 0.056 0.000 0.997 186 G CA 0.027 45.177 45.100 0.084 0.000 0.623 186 G HN 0.718 nan 8.290 nan 0.000 0.514 187 D N 0.378 120.800 120.400 0.037 0.000 2.449 187 D HA 0.386 5.026 4.640 0.000 0.000 0.236 187 D C 0.432 176.737 176.300 0.009 0.000 1.149 187 D CA 0.543 54.544 54.000 0.002 0.000 0.878 187 D CB 1.570 42.340 40.800 -0.049 0.000 1.198 187 D HN 0.214 nan 8.370 nan 0.000 0.446 188 V N 3.079 122.994 119.914 0.002 0.000 2.350 188 V HA 0.202 4.322 4.120 0.000 0.000 0.285 188 V C 0.098 176.182 176.094 -0.017 0.000 1.014 188 V CA -0.772 61.530 62.300 0.003 0.000 0.831 188 V CB 1.710 33.542 31.823 0.015 0.000 1.000 188 V HN 0.208 nan 8.190 nan 0.000 0.433 189 V N 4.978 124.871 119.914 -0.035 0.000 2.370 189 V HA 0.411 4.531 4.120 0.000 0.000 0.279 189 V C 0.156 176.215 176.094 -0.058 0.000 1.029 189 V CA -0.821 61.445 62.300 -0.057 0.000 0.870 189 V CB 1.596 33.366 31.823 -0.088 0.000 0.984 189 V HN 0.836 nan 8.190 nan 0.000 0.451 190 K N 5.499 125.862 120.400 -0.062 0.000 2.234 190 K HA 0.617 4.937 4.320 0.000 0.000 0.277 190 K C -1.078 175.447 176.600 -0.125 0.000 1.038 190 K CA -0.426 55.813 56.287 -0.080 0.000 0.888 190 K CB 0.732 33.191 32.500 -0.068 0.000 1.091 190 K HN 0.643 nan 8.250 nan 0.000 0.467 191 I N 4.754 125.210 120.570 -0.190 0.000 2.404 191 I HA 0.355 4.525 4.170 0.000 0.000 0.293 191 I C -0.220 175.627 176.117 -0.450 0.000 0.992 191 I CA -0.893 60.208 61.300 -0.332 0.000 1.149 191 I CB 1.833 39.574 38.000 -0.432 0.000 1.315 191 I HN 0.464 nan 8.210 nan 0.000 0.446 192 R N 5.821 126.112 120.500 -0.348 0.000 2.288 192 R HA 0.488 4.828 4.340 0.000 0.000 0.326 192 R C -1.433 174.736 176.300 -0.220 0.000 0.959 192 R CA -0.583 55.342 56.100 -0.292 0.000 0.834 192 R CB 1.096 31.325 30.300 -0.119 0.000 1.157 192 R HN 0.310 nan 8.270 nan 0.000 0.470 193 F N 3.100 123.006 119.950 -0.073 0.000 2.394 193 F HA 0.420 4.947 4.527 0.000 0.000 0.340 193 F C 0.083 175.752 175.800 -0.218 0.000 1.105 193 F CA -0.588 57.408 58.000 -0.006 0.000 1.124 193 F CB 0.705 39.731 39.000 0.042 0.000 1.145 193 F HN 0.296 nan 8.300 nan 0.000 0.505 194 F N 0.412 120.325 119.950 -0.062 0.000 2.529 194 F HA 0.501 5.028 4.527 0.000 0.000 0.320 194 F C 0.658 176.189 175.800 -0.448 0.000 1.118 194 F CA -1.225 56.547 58.000 -0.380 0.000 0.915 194 F CB 1.943 40.577 39.000 -0.611 0.000 1.161 194 F HN 0.592 nan 8.300 nan 0.000 0.445 195 G N 1.419 110.033 108.800 -0.309 0.000 2.985 195 G HA2 0.395 4.355 3.960 0.000 0.000 0.282 195 G HA3 0.395 4.355 3.960 0.000 0.000 0.282 195 G C 0.604 175.155 174.900 -0.582 0.000 0.791 195 G CA 0.172 45.095 45.100 -0.295 0.000 1.934 195 G HN 0.886 nan 8.290 nan 0.000 0.563 196 A N 2.006 124.350 122.820 -0.792 0.000 1.898 196 A HA 0.396 4.716 4.320 0.000 0.000 0.214 196 A C 1.793 178.945 177.584 -0.720 0.000 1.183 196 A CA 1.419 52.759 52.037 -1.162 0.000 0.622 196 A CB -0.337 17.561 19.000 -1.837 0.000 0.824 196 A HN 0.704 nan 8.150 nan 0.000 0.444 197 G N -2.114 106.364 108.800 -0.536 0.000 2.574 197 G HA2 0.404 4.364 3.960 0.000 0.000 0.248 197 G HA3 0.404 4.364 3.960 0.000 0.000 0.248 197 G C 0.834 175.664 174.900 -0.117 0.000 1.422 197 G CA 0.199 45.131 45.100 -0.281 0.000 1.051 197 G HN 0.594 nan 8.290 nan 0.000 0.560 198 G N -1.145 107.615 108.800 -0.067 0.000 3.189 198 G HA2 0.457 4.417 3.960 0.000 0.000 0.225 198 G HA3 0.457 4.417 3.960 0.000 0.000 0.225 198 G C 0.635 175.542 174.900 0.011 0.000 1.159 198 G CA 0.654 45.744 45.100 -0.016 0.000 0.763 198 G HN 0.816 nan 8.290 nan 0.000 0.549 199 G N -0.349 108.470 108.800 0.031 0.000 2.521 199 G HA2 0.584 4.544 3.960 0.000 0.000 0.323 199 G HA3 0.584 4.544 3.960 0.000 0.000 0.323 199 G C -0.829 174.016 174.900 -0.091 0.000 1.211 199 G CA -0.832 44.252 45.100 -0.026 0.000 0.979 199 G HN 0.146 nan 8.290 nan 0.000 0.490 200 I N 0.441 120.906 120.570 -0.175 0.000 2.441 200 I HA 0.347 4.517 4.170 0.000 0.000 0.295 200 I C -0.655 175.262 176.117 -0.334 0.000 0.994 200 I CA -0.738 60.475 61.300 -0.144 0.000 1.144 200 I CB 1.778 39.734 38.000 -0.073 0.000 1.314 200 I HN 0.362 nan 8.210 nan 0.000 0.445 201 H N 4.822 123.911 119.070 0.032 0.000 2.689 201 H HA 0.486 5.042 4.556 0.000 0.000 0.346 201 H C -0.833 174.451 175.328 -0.073 0.000 1.037 201 H CA -0.805 55.259 56.048 0.027 0.000 1.234 201 H CB 2.170 31.953 29.762 0.035 0.000 1.572 201 H HN 0.639 nan 8.280 nan 0.000 0.524 202 A N 5.166 127.997 122.820 0.018 0.000 2.540 202 A HA 0.330 4.650 4.320 0.000 0.000 0.340 202 A C 0.078 177.653 177.584 -0.015 0.000 1.424 202 A CA -0.711 51.299 52.037 -0.045 0.000 0.940 202 A CB -0.105 18.858 19.000 -0.061 0.000 1.149 202 A HN 0.443 nan 8.150 nan 0.000 0.505 203 M N 3.025 122.553 119.600 -0.120 0.000 2.143 203 M HA 0.202 4.682 4.480 0.000 0.000 0.348 203 M C -0.334 176.036 176.300 0.115 0.000 1.375 203 M CA -0.023 55.228 55.300 -0.082 0.000 1.124 203 M CB -0.001 32.293 32.600 -0.510 0.000 1.669 203 M HN 0.722 nan 8.290 nan 0.000 0.469 204 H N 2.049 121.171 119.070 0.086 0.000 2.539 204 H HA 0.531 5.087 4.556 0.000 0.000 0.332 204 H C -0.864 174.564 175.328 0.167 0.000 1.031 204 H CA -0.888 55.203 56.048 0.070 0.000 1.206 204 H CB 1.098 30.875 29.762 0.024 0.000 1.446 204 H HN 0.643 nan 8.280 nan 0.000 0.496 205 S N 4.917 120.384 115.700 -0.389 0.000 2.422 205 S HA 0.297 4.768 4.470 0.000 0.000 0.308 205 S C -0.206 174.094 174.600 -0.501 0.000 1.097 205 S CA -0.880 56.929 58.200 -0.651 0.000 1.099 205 S CB 0.138 62.821 63.200 -0.863 0.000 0.976 205 S HN 0.730 nan 8.310 nan 0.000 0.471 206 H N 1.407 120.221 119.070 -0.428 0.000 2.771 206 H HA 0.319 4.875 4.556 0.000 0.000 0.364 206 H C 1.631 176.794 175.328 -0.275 0.000 1.133 206 H CA 0.562 56.502 56.048 -0.181 0.000 1.423 206 H CB 0.703 30.584 29.762 0.197 0.000 1.425 206 H HN 1.100 nan 8.280 nan 0.000 0.606 207 G N 1.570 110.071 108.800 -0.497 0.000 2.189 207 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 207 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 207 G C -0.332 173.898 174.900 -1.116 0.000 0.975 207 G CA 0.800 45.083 45.100 -1.362 0.000 0.644 207 G HN 0.841 nan 8.290 nan 0.000 0.537 208 H N -0.454 118.376 119.070 -0.399 0.000 3.046 208 H HA 0.554 5.110 4.556 0.000 0.000 0.363 208 H C -1.204 174.024 175.328 -0.167 0.000 1.203 208 H CA -0.876 55.024 56.048 -0.248 0.000 1.169 208 H CB 1.281 30.915 29.762 -0.213 0.000 1.851 208 H HN 0.102 nan 8.280 nan 0.000 0.546 209 D N 1.554 121.964 120.400 0.016 0.000 2.253 209 D HA 0.306 4.946 4.640 0.000 0.000 0.249 209 D C -0.121 176.255 176.300 0.126 0.000 1.049 209 D CA -0.292 53.742 54.000 0.057 0.000 0.929 209 D CB 1.450 42.254 40.800 0.006 0.000 1.176 209 D HN 0.350 nan 8.370 nan 0.000 0.437 210 M N 1.386 121.071 119.600 0.142 0.000 2.268 210 M HA 0.234 4.714 4.480 0.000 0.000 0.344 210 M C -0.567 175.796 176.300 0.104 0.000 1.106 210 M CA -1.034 54.332 55.300 0.109 0.000 1.010 210 M CB 1.844 34.502 32.600 0.096 0.000 1.649 210 M HN 0.089 nan 8.290 nan 0.000 0.443 211 L N 5.140 126.363 121.223 -0.001 0.000 2.261 211 L HA 0.354 4.694 4.340 0.000 0.000 0.289 211 L C -0.791 175.928 176.870 -0.251 0.000 1.059 211 L CA -0.225 54.441 54.840 -0.291 0.000 0.816 211 L CB 0.790 42.645 42.059 -0.340 0.000 1.191 211 L HN 0.450 nan 8.230 nan 0.000 0.431 212 V N 5.302 124.967 119.914 -0.415 0.000 2.405 212 V HA 0.187 4.307 4.120 0.000 0.000 0.264 212 V C 1.285 177.204 176.094 -0.290 0.000 1.048 212 V CA 0.585 62.652 62.300 -0.387 0.000 0.966 212 V CB 0.339 31.674 31.823 -0.814 0.000 1.015 212 V HN 0.976 nan 8.190 nan 0.000 0.477 213 T N 0.714 115.213 114.554 -0.091 0.000 3.000 213 T HA 0.213 4.563 4.350 0.000 0.000 0.248 213 T C 0.421 175.003 174.700 -0.195 0.000 1.034 213 T CA 0.201 62.241 62.100 -0.100 0.000 1.060 213 T CB 0.145 69.019 68.868 0.010 0.000 0.983 213 T HN 0.623 nan 8.240 nan 0.000 0.482 214 H N 0.490 119.547 119.070 -0.022 0.000 2.806 214 H HA 0.763 5.319 4.556 0.000 0.000 0.367 214 H C -1.111 174.194 175.328 -0.038 0.000 1.136 214 H CA -1.022 55.013 56.048 -0.022 0.000 1.178 214 H CB 1.875 31.610 29.762 -0.044 0.000 1.718 214 H HN 0.090 nan 8.280 nan 0.000 0.540 215 K N 1.571 121.993 120.400 0.036 0.000 2.323 215 K HA 0.315 4.635 4.320 0.000 0.000 0.259 215 K C -0.750 175.770 176.600 -0.133 0.000 0.947 215 K CA -0.562 55.622 56.287 -0.171 0.000 0.819 215 K CB 0.579 33.023 32.500 -0.092 0.000 1.109 215 K HN 0.611 nan 8.250 nan 0.000 0.429 216 D N 3.942 124.200 120.400 -0.237 0.000 2.751 216 D HA -0.204 4.436 4.640 0.000 0.000 0.233 216 D C 0.720 177.009 176.300 -0.020 0.000 1.149 216 D CA 2.040 55.977 54.000 -0.105 0.000 0.682 216 D CB -1.287 39.510 40.800 -0.005 0.000 1.068 216 D HN 1.049 nan 8.370 nan 0.000 0.429 217 G N -1.650 107.128 108.800 -0.037 0.000 2.225 217 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 217 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 217 G C 0.288 175.274 174.900 0.143 0.000 0.988 217 G CA 0.359 45.464 45.100 0.008 0.000 0.625 217 G HN 0.489 nan 8.290 nan 0.000 0.527 218 L N 2.548 123.859 121.223 0.148 0.000 2.309 218 L HA 0.473 4.813 4.340 0.000 0.000 0.282 218 L C -1.842 175.080 176.870 0.086 0.000 1.036 218 L CA -2.332 52.598 54.840 0.150 0.000 0.806 218 L CB 1.734 43.844 42.059 0.086 0.000 1.220 218 L HN -0.065 nan 8.230 nan 0.000 0.429 219 P HA 0.125 nan 4.420 nan 0.000 0.276 219 P C -0.702 176.485 177.300 -0.187 0.000 1.235 219 P CA -0.201 62.656 63.100 -0.406 0.000 0.772 219 P CB 0.704 32.203 31.700 -0.336 0.000 0.871 220 L N 3.455 124.568 121.223 -0.182 0.000 2.416 220 L HA 0.072 4.412 4.340 0.000 0.000 0.272 220 L C 1.599 178.437 176.870 -0.054 0.000 1.161 220 L CA -0.102 54.704 54.840 -0.057 0.000 0.845 220 L CB 0.054 42.117 42.059 0.006 0.000 1.119 220 L HN 0.301 nan 8.230 nan 0.000 0.464 221 D N 0.414 120.804 120.400 -0.016 0.000 2.178 221 D HA -0.111 4.529 4.640 0.000 0.000 0.202 221 D C 0.870 177.170 176.300 -0.001 0.000 0.974 221 D CA 1.232 55.226 54.000 -0.010 0.000 0.841 221 D CB 0.328 41.129 40.800 0.003 0.000 0.953 221 D HN 0.370 nan 8.370 nan 0.000 0.478 222 S N 1.129 116.843 115.700 0.023 0.000 2.269 222 S HA 0.278 4.748 4.470 0.000 0.000 0.194 222 S C -2.577 172.078 174.600 0.092 0.000 1.547 222 S CA -1.432 56.794 58.200 0.044 0.000 1.186 222 S CB 0.694 63.923 63.200 0.048 0.000 1.069 222 S HN -0.128 nan 8.310 nan 0.000 0.473 223 P HA 0.245 nan 4.420 nan 0.000 0.270 223 P C -1.113 176.201 177.300 0.023 0.000 1.223 223 P CA -0.087 62.994 63.100 -0.031 0.000 0.785 223 P CB 0.236 31.845 31.700 -0.152 0.000 0.923 224 Y N -1.841 118.377 120.300 -0.136 0.000 2.562 224 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 224 Y C -1.095 174.707 175.900 -0.164 0.000 1.045 224 Y CA -1.668 56.360 58.100 -0.121 0.000 1.028 224 Y CB 0.553 39.000 38.460 -0.021 0.000 1.297 224 Y HN 0.157 nan 8.280 nan 0.000 0.463 225 Y N 1.762 122.126 120.300 0.107 0.000 2.309 225 Y HA 0.673 5.223 4.550 0.000 0.000 0.327 225 Y C 0.336 176.302 175.900 0.111 0.000 1.172 225 Y CA 0.185 58.308 58.100 0.039 0.000 1.280 225 Y CB 1.473 39.958 38.460 0.040 0.000 1.234 225 Y HN 0.920 nan 8.280 nan 0.000 0.512 226 A N 1.419 124.370 122.820 0.218 0.000 2.549 226 A HA 0.470 4.790 4.320 0.000 0.000 0.297 226 A C -0.473 177.186 177.584 0.125 0.000 1.061 226 A CA -0.616 51.520 52.037 0.165 0.000 0.690 226 A CB 0.988 20.073 19.000 0.141 0.000 1.287 226 A HN 0.751 nan 8.150 nan 0.000 0.402 227 D N -0.373 120.087 120.400 0.100 0.000 2.389 227 D HA 0.194 4.834 4.640 0.000 0.000 0.206 227 D C 0.139 176.568 176.300 0.215 0.000 1.055 227 D CA 0.701 54.786 54.000 0.141 0.000 0.856 227 D CB 0.510 41.400 40.800 0.151 0.000 0.957 227 D HN 0.259 nan 8.370 nan 0.000 0.509 228 T N 0.268 114.869 114.554 0.078 0.000 2.937 228 T HA 0.478 4.828 4.350 0.000 0.000 0.297 228 T C -1.057 173.614 174.700 -0.049 0.000 0.991 228 T CA -0.655 61.454 62.100 0.015 0.000 0.990 228 T CB 2.205 71.001 68.868 -0.120 0.000 0.991 228 T HN -0.149 nan 8.240 nan 0.000 0.440 229 V N 4.303 124.148 119.914 -0.116 0.000 2.357 229 V HA 0.426 4.546 4.120 0.000 0.000 0.284 229 V C -0.218 175.691 176.094 -0.308 0.000 1.018 229 V CA -0.887 61.270 62.300 -0.239 0.000 0.841 229 V CB 1.470 33.122 31.823 -0.285 0.000 0.991 229 V HN 0.729 nan 8.190 nan 0.000 0.437 230 L N 7.332 128.393 121.223 -0.269 0.000 2.313 230 L HA 0.469 4.809 4.340 0.000 0.000 0.282 230 L C -0.272 176.488 176.870 -0.184 0.000 1.092 230 L CA 0.619 55.346 54.840 -0.187 0.000 0.831 230 L CB 1.081 43.068 42.059 -0.120 0.000 1.159 230 L HN 0.465 nan 8.230 nan 0.000 0.442 231 V N 4.976 124.844 119.914 -0.075 0.000 2.409 231 V HA 0.618 4.738 4.120 0.000 0.000 0.291 231 V C 0.061 176.217 176.094 0.104 0.000 1.020 231 V CA -0.308 62.028 62.300 0.061 0.000 0.848 231 V CB 1.353 33.190 31.823 0.023 0.000 0.990 231 V HN 0.911 nan 8.190 nan 0.000 0.430 232 S N 5.332 121.104 115.700 0.121 0.000 2.689 232 S HA 0.773 5.243 4.470 0.000 0.000 0.306 232 S C -3.044 171.592 174.600 0.059 0.000 1.104 232 S CA -2.079 56.172 58.200 0.084 0.000 0.973 232 S CB 2.069 65.315 63.200 0.077 0.000 1.121 232 S HN 0.443 nan 8.310 nan 0.000 0.523 233 P HA 0.257 nan 4.420 nan 0.000 0.261 233 P C 1.019 178.366 177.300 0.079 0.000 1.183 233 P CA 1.627 64.743 63.100 0.027 0.000 0.761 233 P CB 0.141 31.867 31.700 0.043 0.000 0.785 234 G N 2.232 111.066 108.800 0.056 0.000 2.284 234 G HA2 -0.223 3.737 3.960 0.000 0.000 0.230 234 G HA3 -0.223 3.737 3.960 0.000 0.000 0.230 234 G C 0.116 175.017 174.900 0.001 0.000 1.021 234 G CA -0.317 44.911 45.100 0.214 0.000 0.619 234 G HN 0.543 nan 8.290 nan 0.000 0.510 235 E N 0.479 120.652 120.200 -0.044 0.000 2.373 235 E HA 0.620 4.970 4.350 0.000 0.000 0.263 235 E C 0.202 176.648 176.600 -0.257 0.000 1.073 235 E CA -0.134 56.209 56.400 -0.095 0.000 0.894 235 E CB 0.587 30.295 29.700 0.014 0.000 1.008 235 E HN 0.299 nan 8.360 nan 0.000 0.420 236 R N 1.014 121.305 120.500 -0.349 0.000 2.686 236 R HA 0.428 4.768 4.340 0.000 0.000 0.283 236 R C -1.492 174.533 176.300 -0.459 0.000 0.978 236 R CA -0.584 55.259 56.100 -0.428 0.000 0.897 236 R CB 1.091 31.025 30.300 -0.611 0.000 1.192 236 R HN 0.435 nan 8.270 nan 0.000 0.457 237 Y N 0.224 120.479 120.300 -0.075 0.000 2.391 237 Y HA 0.381 4.931 4.550 0.000 0.000 0.341 237 Y C -0.568 175.314 175.900 -0.031 0.000 0.965 237 Y CA -0.925 57.197 58.100 0.037 0.000 1.067 237 Y CB 2.128 40.696 38.460 0.180 0.000 1.199 237 Y HN 0.460 nan 8.280 nan 0.000 0.450 238 D N 2.449 122.900 120.400 0.085 0.000 2.168 238 D HA 0.558 5.198 4.640 0.000 0.000 0.246 238 D C -0.698 175.632 176.300 0.051 0.000 1.050 238 D CA -0.281 53.706 54.000 -0.022 0.000 0.857 238 D CB 1.886 42.629 40.800 -0.096 0.000 1.169 238 D HN 0.351 nan 8.370 nan 0.000 0.453 239 V N -1.152 118.738 119.914 -0.040 0.000 3.102 239 V HA 0.656 4.776 4.120 0.000 0.000 0.312 239 V C -1.071 174.998 176.094 -0.042 0.000 1.135 239 V CA -0.875 61.415 62.300 -0.017 0.000 1.022 239 V CB 2.303 34.154 31.823 0.046 0.000 1.056 239 V HN 0.315 nan 8.190 nan 0.000 0.436 240 I N 2.637 123.191 120.570 -0.027 0.000 2.436 240 I HA 0.543 4.713 4.170 0.000 0.000 0.289 240 I C -0.523 175.596 176.117 0.003 0.000 1.010 240 I CA -0.535 60.755 61.300 -0.016 0.000 1.098 240 I CB 1.612 39.610 38.000 -0.003 0.000 1.266 240 I HN 0.617 nan 8.210 nan 0.000 0.434 241 I N 5.325 125.884 120.570 -0.017 0.000 2.378 241 I HA 0.225 4.395 4.170 0.000 0.000 0.291 241 I C 0.234 176.361 176.117 0.017 0.000 0.992 241 I CA -0.756 60.537 61.300 -0.012 0.000 1.154 241 I CB 1.636 39.560 38.000 -0.127 0.000 1.315 241 I HN 0.381 nan 8.210 nan 0.000 0.448 242 E N 5.760 126.009 120.200 0.081 0.000 2.129 242 E HA 0.237 4.587 4.350 0.000 0.000 0.283 242 E C -0.146 176.557 176.600 0.172 0.000 1.080 242 E CA -0.329 56.131 56.400 0.100 0.000 0.867 242 E CB 1.608 31.370 29.700 0.104 0.000 1.056 242 E HN 0.610 nan 8.360 nan 0.000 0.404 243 A N 4.096 127.000 122.820 0.141 0.000 2.990 243 A HA 0.087 4.407 4.320 0.000 0.000 0.282 243 A C 0.200 178.022 177.584 0.397 0.000 1.688 243 A CA -0.464 51.731 52.037 0.263 0.000 1.391 243 A CB -0.516 18.469 19.000 -0.026 0.000 1.112 243 A HN 0.418 nan 8.150 nan 0.000 0.588 244 D N -0.378 120.229 120.400 0.345 0.000 2.538 244 D HA 0.076 4.717 4.640 0.000 0.000 0.231 244 D C -0.196 176.152 176.300 0.079 0.000 1.229 244 D CA -0.263 53.852 54.000 0.192 0.000 0.828 244 D CB -0.085 40.776 40.800 0.101 0.000 1.035 244 D HN 0.235 nan 8.370 nan 0.000 0.495 245 N N 0.994 119.722 118.700 0.047 0.000 2.725 245 N HA 0.275 5.015 4.740 0.000 0.000 0.248 245 N C -3.035 172.131 175.510 -0.573 0.000 1.402 245 N CA -1.566 51.360 53.050 -0.206 0.000 0.766 245 N CB 1.258 39.544 38.487 -0.335 0.000 1.223 245 N HN -0.194 nan 8.380 nan 0.000 0.515 246 P HA 0.317 nan 4.420 nan 0.000 0.264 246 P C 0.183 177.190 177.300 -0.489 0.000 1.193 246 P CA 0.312 62.759 63.100 -1.089 0.000 0.763 246 P CB 0.948 32.404 31.700 -0.407 0.000 0.810 247 G N 2.450 110.999 108.800 -0.419 0.000 2.341 247 G HA2 0.350 4.310 3.960 0.000 0.000 0.299 247 G HA3 0.350 4.310 3.960 0.000 0.000 0.299 247 G C -1.613 173.131 174.900 -0.260 0.000 1.274 247 G CA -0.839 44.020 45.100 -0.403 0.000 0.853 247 G HN 0.321 nan 8.290 nan 0.000 0.493 248 R N -0.142 120.068 120.500 -0.484 0.000 2.275 248 R HA 0.501 4.841 4.340 0.000 0.000 0.326 248 R C -1.553 174.544 176.300 -0.338 0.000 0.973 248 R CA -0.346 55.597 56.100 -0.262 0.000 0.854 248 R CB 1.107 31.215 30.300 -0.321 0.000 1.156 248 R HN 0.225 nan 8.270 nan 0.000 0.487 249 F N 3.228 123.297 119.950 0.198 0.000 2.445 249 F HA 0.378 4.905 4.527 0.000 0.000 0.348 249 F C 0.622 176.503 175.800 0.135 0.000 1.125 249 F CA -0.989 57.127 58.000 0.194 0.000 0.983 249 F CB 1.050 40.239 39.000 0.315 0.000 1.198 249 F HN 0.368 nan 8.300 nan 0.000 0.436 250 I N 4.383 125.023 120.570 0.117 0.000 2.836 250 I HA 0.153 4.323 4.170 0.000 0.000 0.285 250 I C -1.022 175.192 176.117 0.162 0.000 1.174 250 I CA 0.198 61.501 61.300 0.005 0.000 1.405 250 I CB 0.625 38.458 38.000 -0.278 0.000 1.385 250 I HN 0.605 nan 8.210 nan 0.000 0.594 251 F N 7.099 127.127 119.950 0.130 0.000 2.730 251 F HA 0.399 4.926 4.527 0.000 0.000 0.335 251 F C -1.144 174.799 175.800 0.239 0.000 1.212 251 F CA -0.772 57.324 58.000 0.160 0.000 1.016 251 F CB 0.698 39.793 39.000 0.159 0.000 1.290 251 F HN 0.735 nan 8.300 nan 0.000 0.495 252 H N 1.523 120.847 119.070 0.422 0.000 3.014 252 H HA 0.307 4.863 4.556 0.000 0.000 0.337 252 H C -1.827 173.645 175.328 0.240 0.000 1.320 252 H CA -1.129 55.049 56.048 0.217 0.000 1.128 252 H CB 1.145 30.969 29.762 0.104 0.000 1.862 252 H HN 0.297 nan 8.280 nan 0.000 0.536 253 D N -0.037 120.512 120.400 0.248 0.000 2.417 253 D HA -0.025 4.615 4.640 0.000 0.000 0.250 253 D C 0.331 176.784 176.300 0.254 0.000 1.166 253 D CA 0.334 54.463 54.000 0.216 0.000 0.881 253 D CB 0.447 41.430 40.800 0.306 0.000 1.164 253 D HN 0.717 nan 8.370 nan 0.000 0.467 254 H N 3.404 122.502 119.070 0.046 0.000 2.539 254 H HA 0.116 4.672 4.556 0.000 0.000 0.269 254 H C -0.173 175.141 175.328 -0.023 0.000 0.980 254 H CA 0.057 56.140 56.048 0.059 0.000 1.152 254 H CB 0.422 30.158 29.762 -0.044 0.000 1.407 254 H HN 0.128 nan 8.280 nan 0.000 0.564 255 V N 3.057 122.968 119.914 -0.006 0.000 2.450 255 V HA -0.082 4.038 4.120 0.000 0.000 0.281 255 V C 0.925 176.896 176.094 -0.204 0.000 1.019 255 V CA 0.074 62.229 62.300 -0.242 0.000 1.062 255 V CB 0.845 32.224 31.823 -0.740 0.000 0.979 255 V HN 0.314 nan 8.190 nan 0.000 0.477 256 D N 3.065 123.396 120.400 -0.116 0.000 2.116 256 D HA -0.191 4.449 4.640 0.000 0.000 0.193 256 D C 2.238 178.490 176.300 -0.079 0.000 0.998 256 D CA 2.071 56.028 54.000 -0.072 0.000 0.836 256 D CB -0.245 40.523 40.800 -0.053 0.000 0.951 256 D HN 0.792 nan 8.370 nan 0.000 0.449 257 T N -2.588 111.896 114.554 -0.116 0.000 3.007 257 T HA -0.114 4.236 4.350 0.000 0.000 0.270 257 T C 1.516 176.124 174.700 -0.153 0.000 1.107 257 T CA 0.911 62.976 62.100 -0.059 0.000 1.118 257 T CB -0.548 68.321 68.868 0.001 0.000 0.889 257 T HN 0.426 nan 8.240 nan 0.000 0.506 258 H N 0.766 119.520 119.070 -0.527 0.000 2.548 258 H HA 0.211 4.767 4.556 0.000 0.000 0.268 258 H C 1.509 176.681 175.328 -0.260 0.000 0.975 258 H CA 0.561 56.059 56.048 -0.916 0.000 1.195 258 H CB 0.295 29.661 29.762 -0.661 0.000 1.397 258 H HN 0.412 nan 8.280 nan 0.000 0.572 259 V N 0.894 120.841 119.914 0.055 0.000 3.164 259 V HA 0.176 4.296 4.120 0.000 0.000 0.388 259 V C 0.434 176.651 176.094 0.205 0.000 1.279 259 V CA -0.115 62.266 62.300 0.135 0.000 1.426 259 V CB -1.013 30.885 31.823 0.126 0.000 1.330 259 V HN 0.220 nan 8.190 nan 0.000 0.511 260 T N -2.163 112.512 114.554 0.202 0.000 2.887 260 T HA 0.885 5.235 4.350 0.000 0.000 0.292 260 T C -0.492 174.314 174.700 0.176 0.000 1.087 260 T CA -0.268 61.945 62.100 0.188 0.000 1.009 260 T CB 2.243 71.210 68.868 0.165 0.000 1.203 260 T HN 1.275 nan 8.240 nan 0.000 0.518 261 A N 0.068 122.886 122.820 -0.003 0.000 2.499 261 A HA 0.757 5.077 4.320 0.000 0.000 0.280 261 A C 0.854 178.095 177.584 -0.571 0.000 1.135 261 A CA -0.189 51.670 52.037 -0.296 0.000 0.744 261 A CB 0.123 19.149 19.000 0.044 0.000 1.213 261 A HN 2.411 nan 8.150 nan 0.000 0.434 262 G N 1.145 109.253 108.800 -1.153 0.000 2.305 262 G HA2 0.141 4.101 3.960 0.000 0.000 0.287 262 G HA3 0.141 4.101 3.960 0.000 0.000 0.287 262 G C 1.651 176.452 174.900 -0.166 0.000 1.036 262 G CA 1.475 46.236 45.100 -0.565 0.000 0.887 262 G HN 2.846 nan 8.290 nan 0.000 0.505 263 G N -1.750 106.984 108.800 -0.109 0.000 2.199 263 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 263 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 263 G C 0.376 175.289 174.900 0.021 0.000 0.982 263 G CA 1.123 46.218 45.100 -0.008 0.000 0.632 263 G HN 1.118 nan 8.290 nan 0.000 0.529 264 K N -0.084 120.324 120.400 0.014 0.000 2.118 264 K HA 0.649 4.969 4.320 0.000 0.000 0.254 264 K C -0.545 176.120 176.600 0.107 0.000 0.961 264 K CA -0.852 55.469 56.287 0.058 0.000 0.876 264 K CB 1.705 34.232 32.500 0.045 0.000 1.077 264 K HN 0.372 nan 8.250 nan 0.000 0.440 265 H N 1.479 120.562 119.070 0.022 0.000 2.572 265 H HA 0.397 4.954 4.556 0.000 0.000 0.359 265 H C -2.371 172.978 175.328 0.035 0.000 1.134 265 H CA -1.645 54.418 56.048 0.024 0.000 1.187 265 H CB 1.236 30.997 29.762 -0.003 0.000 1.597 265 H HN 0.458 nan 8.280 nan 0.000 0.524 266 P HA 0.608 nan 4.420 nan 0.000 0.281 266 P C -0.605 176.611 177.300 -0.141 0.000 1.264 266 P CA -0.538 62.077 63.100 -0.808 0.000 0.824 266 P CB 1.868 33.144 31.700 -0.707 0.000 1.092 267 G N -2.303 106.467 108.800 -0.049 0.000 2.430 267 G HA2 0.597 4.557 3.960 0.000 0.000 0.300 267 G HA3 0.597 4.557 3.960 0.000 0.000 0.300 267 G C -0.584 174.447 174.900 0.218 0.000 1.330 267 G CA 0.559 45.769 45.100 0.183 0.000 0.813 267 G HN 0.908 nan 8.290 nan 0.000 0.487 268 G N -1.010 107.986 108.800 0.327 0.000 2.548 268 G HA2 0.178 4.138 3.960 0.000 0.000 0.208 268 G HA3 0.178 4.138 3.960 0.000 0.000 0.208 268 G C -3.106 172.005 174.900 0.351 0.000 1.308 268 G CA -0.037 45.286 45.100 0.373 0.000 0.924 268 G HN 0.952 nan 8.290 nan 0.000 0.540 269 P HA 0.513 nan 4.420 nan 0.000 0.252 269 P C -0.343 177.123 177.300 0.277 0.000 1.727 269 P CA 0.150 63.431 63.100 0.303 0.000 1.134 269 P CB -0.254 31.596 31.700 0.251 0.000 1.876 270 I N 1.178 121.925 120.570 0.295 0.000 2.498 270 I HA 0.461 4.631 4.170 0.000 0.000 0.290 270 I C 0.430 176.772 176.117 0.375 0.000 1.032 270 I CA -0.428 60.997 61.300 0.207 0.000 1.073 270 I CB 2.642 40.533 38.000 -0.181 0.000 1.251 270 I HN 0.091 nan 8.210 nan 0.000 0.426 271 T N 4.699 119.473 114.554 0.368 0.000 2.831 271 T HA 0.763 5.113 4.350 0.000 0.000 0.287 271 T C -1.411 173.555 174.700 0.445 0.000 1.070 271 T CA -0.440 61.998 62.100 0.563 0.000 1.010 271 T CB 1.937 71.187 68.868 0.637 0.000 1.264 271 T HN 0.229 nan 8.240 nan 0.000 0.532 272 V N 2.464 122.735 119.914 0.594 0.000 2.577 272 V HA 0.495 4.615 4.120 0.000 0.000 0.303 272 V C -0.231 176.133 176.094 0.450 0.000 1.042 272 V CA -0.837 61.744 62.300 0.467 0.000 0.872 272 V CB 1.632 33.747 31.823 0.487 0.000 0.998 272 V HN 0.788 nan 8.190 nan 0.000 0.423 273 I N 4.126 124.928 120.570 0.387 0.000 2.389 273 I HA 0.196 4.366 4.170 0.000 0.000 0.295 273 I C 0.456 176.754 176.117 0.301 0.000 1.117 273 I CA 0.339 61.814 61.300 0.291 0.000 1.317 273 I CB 0.159 38.300 38.000 0.235 0.000 1.431 273 I HN 0.646 nan 8.210 nan 0.000 0.521 274 E N 6.154 126.483 120.200 0.214 0.000 2.109 274 E HA 0.275 4.625 4.350 0.000 0.000 0.278 274 E C -1.229 175.446 176.600 0.125 0.000 0.954 274 E CA -0.699 55.806 56.400 0.175 0.000 0.779 274 E CB 1.159 30.945 29.700 0.143 0.000 1.093 274 E HN 0.340 nan 8.360 nan 0.000 0.401 275 Y N 2.142 122.471 120.300 0.048 0.000 2.335 275 Y HA -0.017 4.533 4.550 0.000 0.000 0.331 275 Y C 1.343 177.241 175.900 -0.004 0.000 1.094 275 Y CA -0.225 57.901 58.100 0.044 0.000 1.253 275 Y CB 0.667 39.168 38.460 0.069 0.000 1.203 275 Y HN 0.545 nan 8.280 nan 0.000 0.508 276 D N 2.511 122.980 120.400 0.114 0.000 2.158 276 D HA -0.163 4.477 4.640 0.000 0.000 0.197 276 D C 2.065 178.393 176.300 0.047 0.000 0.995 276 D CA 1.700 55.727 54.000 0.046 0.000 0.846 276 D CB -0.244 40.573 40.800 0.027 0.000 0.941 276 D HN 0.908 nan 8.370 nan 0.000 0.456 277 G N -0.012 108.839 108.800 0.085 0.000 2.744 277 G HA2 0.023 3.983 3.960 0.000 0.000 0.211 277 G HA3 0.023 3.983 3.960 0.000 0.000 0.211 277 G C 0.586 175.491 174.900 0.008 0.000 1.143 277 G CA -0.062 45.064 45.100 0.044 0.000 0.788 277 G HN 0.136 nan 8.290 nan 0.000 0.534 278 V N 2.372 122.287 119.914 0.001 0.000 2.432 278 V HA 0.220 4.340 4.120 0.000 0.000 0.271 278 V C -1.792 174.251 176.094 -0.087 0.000 1.046 278 V CA -1.632 60.634 62.300 -0.057 0.000 0.945 278 V CB 1.178 32.949 31.823 -0.087 0.000 0.992 278 V HN 0.058 nan 8.190 nan 0.000 0.471 279 P HA 0.118 nan 4.420 nan 0.000 0.265 279 P C -0.546 176.660 177.300 -0.158 0.000 1.193 279 P CA -0.056 62.985 63.100 -0.099 0.000 0.765 279 P CB 0.411 32.062 31.700 -0.081 0.000 0.823 280 V N 3.991 123.815 119.914 -0.149 0.000 2.432 280 V HA 0.113 4.233 4.120 0.000 0.000 0.275 280 V C 0.528 176.478 176.094 -0.239 0.000 1.043 280 V CA -0.248 61.936 62.300 -0.194 0.000 0.925 280 V CB 0.681 32.455 31.823 -0.082 0.000 0.985 280 V HN 0.536 nan 8.190 nan 0.000 0.466 281 D N 3.379 123.522 120.400 -0.429 0.000 2.313 281 D HA 0.105 4.745 4.640 0.000 0.000 0.247 281 D C 0.361 176.359 176.300 -0.503 0.000 1.094 281 D CA -0.411 53.211 54.000 -0.631 0.000 0.925 281 D CB 1.652 41.613 40.800 -1.399 0.000 1.188 281 D HN 0.505 nan 8.370 nan 0.000 0.430 282 D N 0.961 121.145 120.400 -0.360 0.000 2.218 282 D HA -0.121 4.519 4.640 0.000 0.000 0.204 282 D C 1.831 178.108 176.300 -0.040 0.000 0.976 282 D CA 0.859 54.783 54.000 -0.127 0.000 0.853 282 D CB 0.015 40.809 40.800 -0.010 0.000 0.939 282 D HN 0.669 nan 8.370 nan 0.000 0.481 283 W N -0.100 121.251 121.300 0.085 0.000 3.256 283 W HA 0.099 4.759 4.660 0.000 0.000 0.269 283 W C 0.193 176.785 176.519 0.122 0.000 1.310 283 W CA -0.833 56.558 57.345 0.077 0.000 1.673 283 W CB -1.134 28.360 29.460 0.056 0.000 1.115 283 W HN -0.183 nan 8.180 nan 0.000 0.686 284 Y N 2.900 123.094 120.300 -0.177 0.000 2.650 284 Y HA 0.057 4.607 4.550 0.000 0.000 0.331 284 Y C 1.492 177.448 175.900 0.092 0.000 1.165 284 Y CA -0.236 57.831 58.100 -0.055 0.000 1.473 284 Y CB 1.019 39.351 38.460 -0.213 0.000 1.224 284 Y HN -0.154 nan 8.280 nan 0.000 0.533 285 V N 8.122 127.865 119.914 -0.285 0.000 2.453 285 V HA -0.242 3.878 4.120 0.000 0.000 0.252 285 V C 0.941 176.815 176.094 -0.366 0.000 1.068 285 V CA 1.988 64.112 62.300 -0.294 0.000 1.070 285 V CB -0.351 31.332 31.823 -0.234 0.000 0.664 285 V HN 0.862 nan 8.190 nan 0.000 0.461 286 W N 1.104 121.753 121.300 -1.083 0.000 3.015 286 W HA 0.396 5.056 4.660 0.000 0.000 0.429 286 W C 0.849 177.155 176.519 -0.355 0.000 0.976 286 W CA -1.296 55.665 57.345 -0.639 0.000 2.086 286 W CB -0.538 28.665 29.460 -0.427 0.000 1.125 286 W HN 0.175 nan 8.180 nan 0.000 0.721 287 K N 1.494 121.857 120.400 -0.062 0.000 2.448 287 K HA -0.039 4.281 4.320 0.000 0.000 0.278 287 K C 0.585 177.213 176.600 0.046 0.000 1.009 287 K CA 0.613 56.965 56.287 0.108 0.000 0.995 287 K CB 0.384 32.933 32.500 0.083 0.000 0.917 287 K HN 0.041 nan 8.250 nan 0.000 0.481 288 D N 1.074 121.497 120.400 0.038 0.000 2.911 288 D HA -0.180 4.460 4.640 0.000 0.000 0.227 288 D C -0.504 175.782 176.300 -0.024 0.000 1.164 288 D CA 0.951 54.954 54.000 0.004 0.000 0.782 288 D CB -0.709 40.091 40.800 0.001 0.000 1.094 288 D HN 0.483 nan 8.370 nan 0.000 0.425 289 K N 1.661 122.033 120.400 -0.046 0.000 2.489 289 K HA -0.002 4.318 4.320 0.000 0.000 0.278 289 K C -0.148 176.392 176.600 -0.099 0.000 1.000 289 K CA -0.005 56.195 56.287 -0.145 0.000 1.012 289 K CB 0.523 32.839 32.500 -0.307 0.000 0.903 289 K HN -0.118 nan 8.250 nan 0.000 0.485 290 D N 4.033 124.359 120.400 -0.122 0.000 2.398 290 D HA -0.044 4.596 4.640 0.000 0.000 0.250 290 D C -1.120 175.128 176.300 -0.087 0.000 1.287 290 D CA -0.064 53.885 54.000 -0.085 0.000 0.992 290 D CB -0.503 40.236 40.800 -0.100 0.000 1.071 290 D HN 0.410 nan 8.370 nan 0.000 0.514 291 Y N 2.874 123.073 120.300 -0.168 0.000 2.319 291 Y HA 0.295 4.845 4.550 0.000 0.000 0.328 291 Y C -0.460 175.363 175.900 -0.128 0.000 1.133 291 Y CA -0.853 57.141 58.100 -0.177 0.000 1.265 291 Y CB 0.967 39.354 38.460 -0.121 0.000 1.218 291 Y HN 0.181 nan 8.280 nan 0.000 0.508 292 D N 8.462 128.436 120.400 -0.710 0.000 2.461 292 D HA 0.311 4.951 4.640 0.000 0.000 0.240 292 D C -2.127 173.612 176.300 -0.935 0.000 1.094 292 D CA -2.610 51.019 54.000 -0.619 0.000 0.868 292 D CB 1.579 42.211 40.800 -0.280 0.000 1.062 292 D HN 0.353 nan 8.370 nan 0.000 0.530 293 P HA -0.045 nan 4.420 nan 0.000 0.230 293 P C 0.454 177.601 177.300 -0.254 0.000 1.158 293 P CA 0.486 63.235 63.100 -0.586 0.000 0.769 293 P CB 0.416 31.982 31.700 -0.224 0.000 0.807 294 N N -1.142 117.349 118.700 -0.347 0.000 2.238 294 N HA 0.062 4.802 4.740 0.000 0.000 0.222 294 N C 0.786 175.939 175.510 -0.596 0.000 1.133 294 N CA -0.482 52.284 53.050 -0.474 0.000 0.854 294 N CB -0.817 37.213 38.487 -0.761 0.000 1.041 294 N HN -0.136 nan 8.380 nan 0.000 0.510 295 F N 0.098 119.758 119.950 -0.484 0.000 2.269 295 F HA 0.060 4.587 4.527 0.000 0.000 0.301 295 F C 0.350 175.882 175.800 -0.447 0.000 1.082 295 F CA 1.223 58.935 58.000 -0.481 0.000 1.360 295 F CB 0.036 38.707 39.000 -0.548 0.000 1.041 295 F HN 0.007 nan 8.300 nan 0.000 0.512 296 F N -1.516 118.408 119.950 -0.043 0.000 2.684 296 F HA 0.228 4.755 4.527 0.000 0.000 0.298 296 F C -0.127 175.691 175.800 0.030 0.000 1.120 296 F CA -0.603 57.373 58.000 -0.040 0.000 1.332 296 F CB -0.889 38.153 39.000 0.069 0.000 0.986 296 F HN -0.127 nan 8.300 nan 0.000 0.524 297 Y N -1.121 119.182 120.300 0.006 0.000 4.538 297 Y HA -0.375 4.175 4.550 0.000 0.000 0.225 297 Y C 1.842 177.688 175.900 -0.090 0.000 1.074 297 Y CA 0.346 58.401 58.100 -0.076 0.000 1.942 297 Y CB -2.338 36.119 38.460 -0.006 0.000 1.618 297 Y HN 0.130 nan 8.280 nan 0.000 0.642 298 S N -0.627 115.129 115.700 0.095 0.000 2.402 298 S HA -0.149 4.321 4.470 0.000 0.000 0.229 298 S C 1.763 176.349 174.600 -0.024 0.000 1.021 298 S CA 1.273 59.500 58.200 0.046 0.000 0.974 298 S CB 0.048 63.297 63.200 0.081 0.000 0.800 298 S HN 0.476 nan 8.310 nan 0.000 0.484 299 E N 1.495 121.660 120.200 -0.058 0.000 2.051 299 E HA 0.047 4.397 4.350 0.000 0.000 0.189 299 E C 2.306 178.811 176.600 -0.158 0.000 0.979 299 E CA 0.653 56.999 56.400 -0.090 0.000 0.803 299 E CB -0.587 29.055 29.700 -0.096 0.000 0.761 299 E HN 0.355 nan 8.360 nan 0.000 0.451 300 S N 1.395 116.978 115.700 -0.194 0.000 2.383 300 S HA -0.104 4.366 4.470 0.000 0.000 0.229 300 S C 2.065 176.312 174.600 -0.589 0.000 1.030 300 S CA 0.770 58.689 58.200 -0.468 0.000 1.002 300 S CB -0.252 62.765 63.200 -0.306 0.000 0.829 300 S HN 0.183 nan 8.310 nan 0.000 0.467 301 L N 0.677 121.717 121.223 -0.305 0.000 2.456 301 L HA -0.009 4.331 4.340 0.000 0.000 0.224 301 L C 1.953 178.746 176.870 -0.129 0.000 1.148 301 L CA 0.950 55.645 54.840 -0.241 0.000 0.825 301 L CB -0.246 41.704 42.059 -0.182 0.000 0.937 301 L HN 0.199 nan 8.230 nan 0.000 0.450 302 K N -0.500 119.811 120.400 -0.147 0.000 2.374 302 K HA 0.051 4.371 4.320 0.000 0.000 0.196 302 K C 1.020 177.557 176.600 -0.105 0.000 1.023 302 K CA 0.124 56.355 56.287 -0.093 0.000 1.103 302 K CB 0.374 32.834 32.500 -0.067 0.000 0.848 302 K HN 0.351 nan 8.250 nan 0.000 0.528 303 Q N 0.387 120.079 119.800 -0.180 0.000 2.204 303 Q HA 0.149 4.489 4.340 0.000 0.000 0.209 303 Q C 0.216 176.246 176.000 0.049 0.000 0.861 303 Q CA -0.185 55.567 55.803 -0.084 0.000 0.971 303 Q CB 1.071 29.744 28.738 -0.108 0.000 1.095 303 Q HN 0.360 nan 8.270 nan 0.000 0.486 304 G N 0.318 109.081 108.800 -0.061 0.000 2.698 304 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 304 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 304 G C -0.999 173.866 174.900 -0.058 0.000 1.345 304 G CA -0.957 44.033 45.100 -0.182 0.000 0.871 304 G HN 0.177 nan 8.290 nan 0.000 0.540 305 Y N 0.890 121.232 120.300 0.070 0.000 2.336 305 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 305 Y C 1.379 177.393 175.900 0.190 0.000 1.211 305 Y CA 1.007 59.143 58.100 0.060 0.000 1.346 305 Y CB 1.112 39.558 38.460 -0.023 0.000 1.271 305 Y HN 1.866 nan 8.280 nan 0.000 0.538 306 G N 1.138 110.161 108.800 0.372 0.000 2.350 306 G HA2 0.188 4.148 3.960 0.000 0.000 0.282 306 G HA3 0.188 4.148 3.960 0.000 0.000 0.282 306 G C -1.862 172.798 174.900 -0.400 0.000 1.314 306 G CA -0.978 44.166 45.100 0.074 0.000 0.915 306 G HN 0.613 nan 8.290 nan 0.000 0.499 307 M N 0.109 119.231 119.600 -0.796 0.000 2.311 307 M HA 0.823 5.303 4.480 0.000 0.000 0.325 307 M C -1.796 174.086 176.300 -0.696 0.000 1.061 307 M CA -0.813 54.044 55.300 -0.738 0.000 0.957 307 M CB 1.263 33.358 32.600 -0.842 0.000 1.646 307 M HN 0.382 nan 8.290 nan 0.000 0.434 308 F N 2.683 122.590 119.950 -0.072 0.000 2.499 308 F HA 0.397 4.924 4.527 0.000 0.000 0.333 308 F C -0.312 175.573 175.800 0.141 0.000 1.138 308 F CA -0.887 57.133 58.000 0.033 0.000 0.945 308 F CB 1.227 40.238 39.000 0.018 0.000 1.181 308 F HN 0.502 nan 8.300 nan 0.000 0.435 309 D N 0.517 121.094 120.400 0.295 0.000 2.377 309 D HA 0.210 4.850 4.640 0.000 0.000 0.245 309 D C -0.683 175.855 176.300 0.396 0.000 1.196 309 D CA 0.261 54.455 54.000 0.322 0.000 0.962 309 D CB 0.588 41.511 40.800 0.205 0.000 1.127 309 D HN 0.508 nan 8.370 nan 0.000 0.471 310 H N -0.321 118.858 119.070 0.181 0.000 3.017 310 H HA 0.182 4.738 4.556 0.000 0.000 0.340 310 H C -0.274 174.975 175.328 -0.132 0.000 1.014 310 H CA -0.836 55.172 56.048 -0.067 0.000 1.341 310 H CB 1.040 30.550 29.762 -0.420 0.000 1.739 310 H HN 0.234 nan 8.280 nan 0.000 0.506 311 D N 2.224 122.350 120.400 -0.457 0.000 2.264 311 D HA -0.044 4.596 4.640 0.000 0.000 0.208 311 D C 2.025 177.978 176.300 -0.577 0.000 0.966 311 D CA 1.033 54.805 54.000 -0.381 0.000 0.864 311 D CB -0.451 40.226 40.800 -0.204 0.000 0.933 311 D HN 0.671 nan 8.370 nan 0.000 0.499 312 G N -0.576 107.470 108.800 -1.257 0.000 2.470 312 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 312 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 312 G C 0.768 175.456 174.900 -0.353 0.000 1.121 312 G CA 0.348 44.954 45.100 -0.822 0.000 0.766 312 G HN 0.243 nan 8.290 nan 0.000 0.553 313 F N 0.489 120.232 119.950 -0.345 0.000 2.695 313 F HA 0.388 4.915 4.527 0.000 0.000 0.303 313 F C 1.251 176.963 175.800 -0.146 0.000 1.091 313 F CA -0.884 57.008 58.000 -0.180 0.000 1.300 313 F CB 0.104 39.026 39.000 -0.132 0.000 1.071 313 F HN -0.074 nan 8.300 nan 0.000 0.578 314 K N 0.516 120.916 120.400 0.001 0.000 2.270 314 K HA 0.449 4.769 4.320 0.000 0.000 0.276 314 K C 0.753 177.317 176.600 -0.060 0.000 1.023 314 K CA -0.139 56.137 56.287 -0.018 0.000 0.955 314 K CB 0.863 33.355 32.500 -0.014 0.000 0.975 314 K HN 0.175 nan 8.250 nan 0.000 0.471 315 G N 1.139 109.874 108.800 -0.109 0.000 2.531 315 G HA2 0.161 4.121 3.960 0.000 0.000 0.313 315 G HA3 0.161 4.121 3.960 0.000 0.000 0.313 315 G C -1.116 173.683 174.900 -0.169 0.000 1.238 315 G CA -0.395 44.612 45.100 -0.155 0.000 0.994 315 G HN 0.636 nan 8.290 nan 0.000 0.493 316 E N -0.469 119.638 120.200 -0.155 0.000 2.197 316 E HA 0.390 4.740 4.350 0.000 0.000 0.281 316 E C -0.837 175.691 176.600 -0.119 0.000 0.995 316 E CA -0.574 55.783 56.400 -0.073 0.000 0.808 316 E CB 0.688 30.363 29.700 -0.042 0.000 1.093 316 E HN 0.209 nan 8.360 nan 0.000 0.394 317 F N 2.481 122.425 119.950 -0.011 0.000 2.410 317 F HA 0.105 4.632 4.527 0.000 0.000 0.334 317 F C 1.482 177.279 175.800 -0.004 0.000 1.134 317 F CA -0.277 57.724 58.000 0.002 0.000 1.227 317 F CB 0.621 39.626 39.000 0.009 0.000 1.194 317 F HN 0.412 nan 8.300 nan 0.000 0.571 318 E N 0.000 120.316 120.200 0.193 0.000 2.725 318 E HA 0.000 4.350 4.350 0.000 0.000 0.291 318 E CA 0.000 56.465 56.400 0.108 0.000 0.976 318 E CB 0.000 29.753 29.700 0.089 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440