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_C 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 GFKGEF 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 0.000 177.499 177.584 -0.142 0.000 1.274 2 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 E N 1.015 121.126 120.200 -0.149 0.000 2.229 3 E HA 0.520 4.871 4.350 0.001 0.000 0.283 3 E C -0.442 176.006 176.600 -0.254 0.000 1.030 3 E CA -0.337 55.941 56.400 -0.203 0.000 0.836 3 E CB 0.528 30.120 29.700 -0.179 0.000 1.068 3 E HN 0.469 nan 8.360 nan 0.000 0.401 4 R N 4.046 124.322 120.500 -0.374 0.000 2.451 4 R HA 0.244 4.584 4.340 0.001 0.000 0.307 4 R C -0.912 174.838 176.300 -0.915 0.000 0.965 4 R CA -0.610 55.147 56.100 -0.571 0.000 0.865 4 R CB 1.739 31.743 30.300 -0.494 0.000 1.174 4 R HN 0.538 nan 8.270 nan 0.000 0.455 5 E N 3.694 123.385 120.200 -0.848 0.000 2.158 5 E HA 0.390 4.740 4.350 0.001 0.000 0.271 5 E C -1.295 174.900 176.600 -0.676 0.000 0.911 5 E CA -0.564 55.424 56.400 -0.687 0.000 0.767 5 E CB 0.847 30.337 29.700 -0.349 0.000 1.120 5 E HN 0.240 nan 8.360 nan 0.000 0.405 6 F N 1.774 121.660 119.950 -0.106 0.000 2.561 6 F HA 0.418 4.945 4.527 0.001 0.000 0.321 6 F C -0.186 175.594 175.800 -0.033 0.000 1.065 6 F CA -1.113 56.842 58.000 -0.076 0.000 0.934 6 F CB 1.604 40.552 39.000 -0.087 0.000 1.215 6 F HN 0.258 nan 8.300 nan 0.000 0.471 7 D N 2.501 123.018 120.400 0.194 0.000 2.408 7 D HA 0.443 5.084 4.640 0.001 0.000 0.243 7 D C -0.942 175.441 176.300 0.139 0.000 1.075 7 D CA -0.141 53.939 54.000 0.133 0.000 0.832 7 D CB 2.403 43.258 40.800 0.090 0.000 1.162 7 D HN 0.494 nan 8.370 nan 0.000 0.515 8 M N 1.617 121.311 119.600 0.155 0.000 2.465 8 M HA 0.374 4.855 4.480 0.001 0.000 0.316 8 M C -0.626 175.791 176.300 0.195 0.000 1.121 8 M CA -0.249 55.151 55.300 0.165 0.000 0.934 8 M CB 2.153 34.840 32.600 0.146 0.000 1.692 8 M HN 0.350 nan 8.290 nan 0.000 0.444 9 T N 1.557 116.237 114.554 0.209 0.000 2.942 9 T HA 0.772 5.122 4.350 0.001 0.000 0.289 9 T C -0.462 174.384 174.700 0.243 0.000 1.044 9 T CA -0.844 61.380 62.100 0.206 0.000 1.023 9 T CB 1.043 70.013 68.868 0.170 0.000 1.123 9 T HN 0.611 nan 8.240 nan 0.000 0.512 10 I N 1.662 122.333 120.570 0.168 0.000 2.389 10 I HA 0.465 4.636 4.170 0.001 0.000 0.288 10 I C -0.308 175.839 176.117 0.050 0.000 0.999 10 I CA -0.862 60.455 61.300 0.028 0.000 1.129 10 I CB 1.623 39.553 38.000 -0.116 0.000 1.288 10 I HN 0.579 nan 8.210 nan 0.000 0.444 11 E N 5.337 125.559 120.200 0.037 0.000 2.256 11 E HA 0.383 4.733 4.350 0.001 0.000 0.267 11 E C -1.009 175.624 176.600 0.056 0.000 0.892 11 E CA -0.778 55.693 56.400 0.119 0.000 0.775 11 E CB 2.343 32.147 29.700 0.173 0.000 1.207 11 E HN 0.492 nan 8.360 nan 0.000 0.420 12 E N 1.430 121.704 120.200 0.123 0.000 2.105 12 E HA 0.303 4.653 4.350 0.001 0.000 0.285 12 E C -0.084 176.441 176.600 -0.126 0.000 1.055 12 E CA -0.364 56.090 56.400 0.090 0.000 0.843 12 E CB 0.992 30.826 29.700 0.224 0.000 1.067 12 E HN 0.283 nan 8.360 nan 0.000 0.398 13 V N 0.106 119.890 119.914 -0.217 0.000 3.160 13 V HA 0.633 4.753 4.120 0.001 0.000 0.310 13 V C -0.283 175.681 176.094 -0.217 0.000 1.181 13 V CA -0.857 61.222 62.300 -0.370 0.000 1.047 13 V CB 2.262 33.760 31.823 -0.542 0.000 1.068 13 V HN 0.397 nan 8.190 nan 0.000 0.441 14 T N 3.459 117.885 114.554 -0.213 0.000 2.807 14 T HA 0.750 5.101 4.350 0.001 0.000 0.279 14 T C -0.232 174.370 174.700 -0.164 0.000 0.993 14 T CA -0.157 61.838 62.100 -0.174 0.000 0.970 14 T CB 0.968 69.739 68.868 -0.162 0.000 0.950 14 T HN 0.962 nan 8.240 nan 0.000 0.441 15 I N -0.293 120.182 120.570 -0.159 0.000 2.693 15 I HA 0.675 4.846 4.170 0.001 0.000 0.303 15 I C -0.294 175.707 176.117 -0.193 0.000 1.025 15 I CA -1.261 59.939 61.300 -0.166 0.000 1.086 15 I CB 1.816 39.710 38.000 -0.177 0.000 1.268 15 I HN 0.341 nan 8.210 nan 0.000 0.440 16 K N 3.387 123.682 120.400 -0.174 0.000 2.267 16 K HA 0.409 4.729 4.320 0.001 0.000 0.282 16 K C -0.142 176.318 176.600 -0.234 0.000 1.078 16 K CA -0.490 55.684 56.287 -0.187 0.000 0.903 16 K CB 1.534 33.954 32.500 -0.133 0.000 1.111 16 K HN 0.713 nan 8.250 nan 0.000 0.475 17 V N 2.915 122.615 119.914 -0.357 0.000 2.575 17 V HA 0.154 4.274 4.120 0.001 0.000 0.242 17 V C 0.581 176.526 176.094 -0.249 0.000 1.045 17 V CA 1.216 63.244 62.300 -0.454 0.000 1.065 17 V CB 0.279 31.524 31.823 -0.964 0.000 0.717 17 V HN 0.861 nan 8.190 nan 0.000 0.467 18 A N -0.704 121.979 122.820 -0.227 0.000 2.569 18 A HA 0.783 5.103 4.320 0.001 0.000 0.290 18 A C -3.064 174.479 177.584 -0.069 0.000 1.136 18 A CA -1.676 50.318 52.037 -0.072 0.000 0.710 18 A CB 1.033 20.078 19.000 0.075 0.000 1.303 18 A HN 0.108 nan 8.150 nan 0.000 0.413 19 P HA 0.332 nan 4.420 nan 0.000 0.266 19 P C 0.867 178.177 177.300 0.017 0.000 1.215 19 P CA 2.039 65.133 63.100 -0.010 0.000 0.763 19 P CB 0.566 32.270 31.700 0.005 0.000 0.806 20 G N 2.310 111.094 108.800 -0.027 0.000 2.176 20 G HA2 -0.227 3.733 3.960 0.001 0.000 0.253 20 G HA3 -0.227 3.733 3.960 0.001 0.000 0.253 20 G C -0.353 174.477 174.900 -0.118 0.000 0.979 20 G CA -0.139 44.947 45.100 -0.024 0.000 0.641 20 G HN 0.578 nan 8.290 nan 0.000 0.530 21 L N 1.688 122.778 121.223 -0.221 0.000 2.529 21 L HA 0.625 4.965 4.340 0.001 0.000 0.260 21 L C -1.152 175.544 176.870 -0.290 0.000 0.997 21 L CA -0.904 53.717 54.840 -0.365 0.000 0.885 21 L CB 1.317 42.897 42.059 -0.798 0.000 1.185 21 L HN 0.029 nan 8.230 nan 0.000 0.442 22 D N 2.781 123.047 120.400 -0.223 0.000 2.253 22 D HA 0.359 4.999 4.640 0.001 0.000 0.249 22 D C -1.332 174.850 176.300 -0.195 0.000 1.049 22 D CA 0.497 54.375 54.000 -0.203 0.000 0.929 22 D CB 1.330 42.026 40.800 -0.174 0.000 1.176 22 D HN 0.360 nan 8.370 nan 0.000 0.437 23 Y N 0.411 120.514 120.300 -0.328 0.000 2.421 23 Y HA 0.209 4.760 4.550 0.001 0.000 0.339 23 Y C -0.238 175.507 175.900 -0.258 0.000 0.996 23 Y CA -0.871 57.049 58.100 -0.299 0.000 1.046 23 Y CB 1.509 39.732 38.460 -0.394 0.000 1.226 23 Y HN 0.019 nan 8.280 nan 0.000 0.445 24 K N 5.081 125.290 120.400 -0.317 0.000 2.339 24 K HA 0.475 4.795 4.320 0.001 0.000 0.286 24 K C -0.712 175.830 176.600 -0.097 0.000 1.050 24 K CA -0.304 55.782 56.287 -0.336 0.000 0.956 24 K CB 0.721 32.760 32.500 -0.769 0.000 0.990 24 K HN 0.450 nan 8.250 nan 0.000 0.475 25 V N -0.216 119.670 119.914 -0.046 0.000 3.141 25 V HA 0.566 4.687 4.120 0.001 0.000 0.312 25 V C -1.032 174.886 176.094 -0.293 0.000 1.157 25 V CA -1.181 61.074 62.300 -0.075 0.000 1.041 25 V CB 1.345 33.156 31.823 -0.020 0.000 1.071 25 V HN 0.461 nan 8.190 nan 0.000 0.441 26 F N 1.621 121.471 119.950 -0.166 0.000 2.291 26 F HA 0.748 5.275 4.527 0.001 0.000 0.368 26 F C 1.085 176.590 175.800 -0.492 0.000 1.085 26 F CA -0.478 57.282 58.000 -0.400 0.000 1.165 26 F CB 1.030 39.643 39.000 -0.645 0.000 1.429 26 F HN 0.843 nan 8.300 nan 0.000 0.503 27 G N 2.473 111.141 108.800 -0.220 0.000 2.339 27 G HA2 0.372 4.333 3.960 0.001 0.000 0.287 27 G HA3 0.372 4.333 3.960 0.001 0.000 0.287 27 G C -0.616 174.172 174.900 -0.188 0.000 1.163 27 G CA -0.353 44.605 45.100 -0.237 0.000 0.872 27 G HN 0.252 nan 8.290 nan 0.000 0.464 28 F N 1.710 121.646 119.950 -0.023 0.000 2.578 28 F HA 0.086 4.614 4.527 0.001 0.000 0.381 28 F C 1.284 177.130 175.800 0.077 0.000 1.069 28 F CA -0.060 57.972 58.000 0.054 0.000 1.231 28 F CB 0.525 39.615 39.000 0.150 0.000 1.086 28 F HN 0.480 nan 8.300 nan 0.000 0.564 29 N N 1.978 120.845 118.700 0.278 0.000 2.708 29 N HA -0.210 4.530 4.740 0.001 0.000 0.249 29 N C 1.029 176.634 175.510 0.158 0.000 1.097 29 N CA 1.288 54.461 53.050 0.205 0.000 0.710 29 N CB -1.376 37.230 38.487 0.199 0.000 1.032 29 N HN 1.105 nan 8.380 nan 0.000 0.551 30 G N -0.906 107.952 108.800 0.098 0.000 2.179 30 G HA2 -0.330 3.630 3.960 0.001 0.000 0.257 30 G HA3 -0.330 3.630 3.960 0.001 0.000 0.257 30 G C -0.141 174.738 174.900 -0.036 0.000 1.010 30 G CA 0.992 46.083 45.100 -0.016 0.000 0.736 30 G HN 0.916 nan 8.290 nan 0.000 0.513 31 Q N -1.736 118.074 119.800 0.017 0.000 2.421 31 Q HA 0.791 5.131 4.340 0.001 0.000 0.280 31 Q C -1.200 174.765 176.000 -0.059 0.000 1.085 31 Q CA -1.299 54.520 55.803 0.027 0.000 0.807 31 Q CB 2.908 31.742 28.738 0.159 0.000 1.405 31 Q HN 0.441 nan 8.270 nan 0.000 0.419 32 V N 1.674 121.502 119.914 -0.144 0.000 2.569 32 V HA 0.434 4.555 4.120 0.001 0.000 0.301 32 V C -2.404 173.375 176.094 -0.524 0.000 1.044 32 V CA -1.951 60.117 62.300 -0.387 0.000 0.874 32 V CB 1.726 33.311 31.823 -0.398 0.000 1.002 32 V HN 0.746 nan 8.190 nan 0.000 0.424 33 P HA 0.146 nan 4.420 nan 0.000 0.269 33 P C 0.524 177.722 177.300 -0.171 0.000 1.217 33 P CA 0.366 63.134 63.100 -0.553 0.000 0.783 33 P CB 0.514 32.009 31.700 -0.342 0.000 0.898 34 G N 1.861 110.651 108.800 -0.016 0.000 2.684 34 G HA2 0.265 4.225 3.960 0.001 0.000 0.255 34 G HA3 0.265 4.225 3.960 0.001 0.000 0.255 34 G C -2.461 172.687 174.900 0.413 0.000 1.219 34 G CA -0.962 44.307 45.100 0.281 0.000 0.901 34 G HN 0.338 nan 8.290 nan 0.000 0.548 35 P HA 0.070 nan 4.420 nan 0.000 0.266 35 P C -0.008 177.440 177.300 0.247 0.000 1.195 35 P CA -0.425 62.891 63.100 0.361 0.000 0.768 35 P CB 0.581 32.403 31.700 0.203 0.000 0.838 36 L N 4.601 125.784 121.223 -0.067 0.000 2.462 36 L HA 0.196 4.536 4.340 0.001 0.000 0.272 36 L C -0.553 176.334 176.870 0.030 0.000 1.166 36 L CA 0.446 55.137 54.840 -0.248 0.000 0.880 36 L CB -0.665 40.929 42.059 -0.775 0.000 1.142 36 L HN 0.220 nan 8.230 nan 0.000 0.473 37 I N 6.020 126.652 120.570 0.104 0.000 2.339 37 I HA 0.287 4.457 4.170 0.001 0.000 0.290 37 I C -0.494 175.760 176.117 0.228 0.000 0.994 37 I CA -0.389 60.945 61.300 0.057 0.000 1.191 37 I CB 0.797 38.828 38.000 0.052 0.000 1.343 37 I HN 0.650 nan 8.210 nan 0.000 0.458 38 H N 6.532 125.705 119.070 0.172 0.000 2.727 38 H HA 0.657 5.214 4.556 0.001 0.000 0.330 38 H C -1.219 174.324 175.328 0.357 0.000 0.986 38 H CA -0.766 55.449 56.048 0.279 0.000 1.251 38 H CB 1.638 31.587 29.762 0.311 0.000 1.493 38 H HN 0.461 nan 8.280 nan 0.000 0.515 39 V N 1.635 121.781 119.914 0.386 0.000 3.156 39 V HA 0.484 4.605 4.120 0.001 0.000 0.310 39 V C -0.991 174.900 176.094 -0.338 0.000 1.234 39 V CA -1.066 61.217 62.300 -0.029 0.000 1.065 39 V CB 2.008 33.849 31.823 0.030 0.000 1.088 39 V HN 0.759 nan 8.190 nan 0.000 0.451 40 Q N 0.282 119.674 119.800 -0.680 0.000 2.266 40 Q HA 0.381 4.722 4.340 0.001 0.000 0.261 40 Q C -0.116 175.764 176.000 -0.201 0.000 0.985 40 Q CA -0.563 54.934 55.803 -0.510 0.000 0.873 40 Q CB 1.675 29.999 28.738 -0.690 0.000 1.306 40 Q HN 0.944 nan 8.270 nan 0.000 0.447 41 E N 1.559 121.706 120.200 -0.087 0.000 2.652 41 E HA -0.043 4.307 4.350 0.001 0.000 0.255 41 E C 0.352 176.920 176.600 -0.052 0.000 0.952 41 E CA 1.357 57.736 56.400 -0.036 0.000 0.947 41 E CB -0.148 29.552 29.700 -0.001 0.000 0.912 41 E HN 0.876 nan 8.360 nan 0.000 0.489 42 G N 3.987 112.765 108.800 -0.038 0.000 2.213 42 G HA2 -0.226 3.734 3.960 0.001 0.000 0.236 42 G HA3 -0.226 3.734 3.960 0.001 0.000 0.236 42 G C -0.151 174.706 174.900 -0.071 0.000 0.991 42 G CA 0.093 45.168 45.100 -0.041 0.000 0.629 42 G HN 0.659 nan 8.290 nan 0.000 0.517 43 D N 1.798 122.134 120.400 -0.106 0.000 2.423 43 D HA 0.384 5.024 4.640 0.001 0.000 0.238 43 D C -0.057 176.145 176.300 -0.163 0.000 1.142 43 D CA 0.241 54.153 54.000 -0.146 0.000 0.884 43 D CB 0.624 41.313 40.800 -0.185 0.000 1.199 43 D HN 0.220 nan 8.370 nan 0.000 0.438 44 D N 1.145 121.426 120.400 -0.199 0.000 2.359 44 D HA 0.185 4.825 4.640 0.001 0.000 0.230 44 D C -0.327 175.742 176.300 -0.385 0.000 1.118 44 D CA -0.307 53.540 54.000 -0.254 0.000 0.844 44 D CB 1.307 41.988 40.800 -0.198 0.000 1.059 44 D HN -0.050 nan 8.370 nan 0.000 0.493 45 V N 3.835 123.393 119.914 -0.594 0.000 2.481 45 V HA 0.430 4.551 4.120 0.001 0.000 0.286 45 V C 0.549 176.171 176.094 -0.786 0.000 1.042 45 V CA -0.626 61.203 62.300 -0.786 0.000 0.928 45 V CB 1.578 32.705 31.823 -1.161 0.000 0.986 45 V HN 0.347 nan 8.190 nan 0.000 0.462 46 I N 4.657 124.867 120.570 -0.601 0.000 2.447 46 I HA 0.496 4.666 4.170 0.001 0.000 0.287 46 I C -0.955 174.987 176.117 -0.291 0.000 1.023 46 I CA -0.712 60.341 61.300 -0.410 0.000 1.083 46 I CB 2.146 39.955 38.000 -0.318 0.000 1.245 46 I HN 0.270 nan 8.210 nan 0.000 0.434 47 V N 5.557 125.403 119.914 -0.113 0.000 2.376 47 V HA 0.347 4.467 4.120 0.001 0.000 0.287 47 V C -0.329 175.882 176.094 0.194 0.000 1.015 47 V CA -0.823 61.535 62.300 0.097 0.000 0.834 47 V CB 1.567 33.520 31.823 0.216 0.000 1.001 47 V HN 0.623 nan 8.190 nan 0.000 0.428 48 N N 3.843 122.621 118.700 0.129 0.000 2.414 48 N HA 0.404 5.145 4.740 0.001 0.000 0.256 48 N C -0.604 175.022 175.510 0.193 0.000 1.029 48 N CA -0.142 52.980 53.050 0.120 0.000 0.948 48 N CB 2.192 40.708 38.487 0.049 0.000 1.102 48 N HN 0.410 nan 8.380 nan 0.000 0.496 49 V N 2.130 122.199 119.914 0.258 0.000 2.398 49 V HA 0.378 4.498 4.120 0.001 0.000 0.286 49 V C 0.328 176.559 176.094 0.227 0.000 1.026 49 V CA -0.484 61.990 62.300 0.291 0.000 0.868 49 V CB 1.710 33.792 31.823 0.432 0.000 0.982 49 V HN 0.528 nan 8.190 nan 0.000 0.443 50 T N 3.830 118.499 114.554 0.192 0.000 2.792 50 T HA 0.282 4.633 4.350 0.001 0.000 0.280 50 T C -0.088 174.707 174.700 0.158 0.000 0.990 50 T CA -0.432 61.760 62.100 0.153 0.000 0.960 50 T CB 0.874 69.812 68.868 0.116 0.000 0.939 50 T HN 0.603 nan 8.240 nan 0.000 0.439 51 N N 3.295 122.081 118.700 0.144 0.000 2.469 51 N HA 0.119 4.859 4.740 0.001 0.000 0.239 51 N C -0.073 175.500 175.510 0.106 0.000 1.053 51 N CA -0.460 52.672 53.050 0.137 0.000 0.937 51 N CB 0.167 38.738 38.487 0.139 0.000 1.163 51 N HN 0.342 nan 8.380 nan 0.000 0.509 52 N N 1.704 120.470 118.700 0.110 0.000 2.378 52 N HA 0.033 4.774 4.740 0.001 0.000 0.243 52 N C -0.075 175.507 175.510 0.119 0.000 1.137 52 N CA 0.014 53.130 53.050 0.110 0.000 0.862 52 N CB 0.403 38.968 38.487 0.130 0.000 1.116 52 N HN 0.644 nan 8.380 nan 0.000 0.499 53 T N -3.442 111.168 114.554 0.093 0.000 2.919 53 T HA 0.308 4.658 4.350 0.001 0.000 0.282 53 T C 1.259 175.979 174.700 0.034 0.000 1.020 53 T CA -0.608 61.544 62.100 0.087 0.000 0.994 53 T CB 1.347 70.244 68.868 0.048 0.000 1.180 53 T HN -0.005 nan 8.240 nan 0.000 0.566 54 S N -0.362 115.357 115.700 0.031 0.000 2.593 54 S HA 0.321 4.791 4.470 0.001 0.000 0.217 54 S C 0.398 174.955 174.600 -0.070 0.000 0.966 54 S CA -0.466 57.743 58.200 0.014 0.000 0.914 54 S CB -0.724 62.524 63.200 0.080 0.000 0.776 54 S HN 0.584 nan 8.310 nan 0.000 0.523 55 L N 0.875 121.962 121.223 -0.225 0.000 2.333 55 L HA 0.597 4.937 4.340 0.001 0.000 0.263 55 L C -2.910 173.595 176.870 -0.608 0.000 1.014 55 L CA -2.990 51.629 54.840 -0.368 0.000 0.820 55 L CB 2.171 43.980 42.059 -0.417 0.000 1.352 55 L HN -0.146 nan 8.230 nan 0.000 0.421 56 P HA 0.260 nan 4.420 nan 0.000 0.275 56 P C -1.314 175.581 177.300 -0.675 0.000 1.228 56 P CA -0.000 62.851 63.100 -0.415 0.000 0.786 56 P CB 0.605 32.182 31.700 -0.205 0.000 0.927 57 H N -1.058 117.985 119.070 -0.046 0.000 2.966 57 H HA 0.608 5.164 4.556 0.001 0.000 0.330 57 H C -0.084 175.270 175.328 0.044 0.000 1.292 57 H CA -0.445 55.606 56.048 0.006 0.000 1.127 57 H CB 1.837 31.580 29.762 -0.032 0.000 1.863 57 H HN 0.437 nan 8.280 nan 0.000 0.543 58 T N -1.526 113.173 114.554 0.242 0.000 2.778 58 T HA 0.710 5.060 4.350 0.001 0.000 0.293 58 T C -0.573 174.228 174.700 0.168 0.000 1.144 58 T CA -0.860 61.358 62.100 0.195 0.000 1.010 58 T CB 1.420 70.365 68.868 0.128 0.000 1.325 58 T HN 0.398 nan 8.240 nan 0.000 0.515 59 I N 1.669 122.216 120.570 -0.038 0.000 2.447 59 I HA 0.389 4.559 4.170 0.001 0.000 0.287 59 I C -0.882 174.735 176.117 -0.832 0.000 1.023 59 I CA -0.850 60.123 61.300 -0.545 0.000 1.083 59 I CB 1.665 39.046 38.000 -1.031 0.000 1.245 59 I HN 0.807 nan 8.210 nan 0.000 0.434 60 H N 5.668 124.263 119.070 -0.791 0.000 2.458 60 H HA 0.408 4.964 4.556 0.001 0.000 0.330 60 H C -1.704 173.033 175.328 -0.984 0.000 1.111 60 H CA -0.673 54.940 56.048 -0.725 0.000 1.245 60 H CB 0.966 30.494 29.762 -0.389 0.000 1.456 60 H HN 0.393 nan 8.280 nan 0.000 0.488 61 W N 5.068 125.764 121.300 -1.007 0.000 2.309 61 W HA 0.206 4.867 4.660 0.001 0.000 0.332 61 W C -0.257 175.695 176.519 -0.944 0.000 0.962 61 W CA -0.873 55.986 57.345 -0.809 0.000 1.497 61 W CB -0.090 28.903 29.460 -0.777 0.000 1.308 61 W HN 0.687 nan 8.180 nan 0.000 0.384 62 H N 1.939 120.501 119.070 -0.846 0.000 3.017 62 H HA 0.406 4.963 4.556 0.001 0.000 0.276 62 H C 1.340 176.630 175.328 -0.064 0.000 1.062 62 H CA 1.376 57.137 56.048 -0.479 0.000 1.486 62 H CB 0.346 29.782 29.762 -0.544 0.000 1.507 62 H HN 0.785 nan 8.280 nan 0.000 0.508 63 G N 3.322 112.198 108.800 0.127 0.000 2.259 63 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 63 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 63 G C -0.103 174.803 174.900 0.011 0.000 1.001 63 G CA -0.017 45.185 45.100 0.171 0.000 0.627 63 G HN 0.626 nan 8.290 nan 0.000 0.501 64 V N 2.031 121.907 119.914 -0.063 0.000 2.508 64 V HA 0.279 4.400 4.120 0.001 0.000 0.281 64 V C 1.606 177.693 176.094 -0.011 0.000 1.041 64 V CA 0.464 62.671 62.300 -0.156 0.000 1.016 64 V CB 0.892 32.472 31.823 -0.405 0.000 0.984 64 V HN 0.475 nan 8.190 nan 0.000 0.478 65 H N 3.027 122.103 119.070 0.010 0.000 2.457 65 H HA -0.045 4.511 4.556 0.001 0.000 0.294 65 H C 0.586 175.953 175.328 0.065 0.000 1.064 65 H CA 0.407 56.481 56.048 0.043 0.000 1.330 65 H CB 0.193 29.987 29.762 0.052 0.000 1.395 65 H HN 0.669 nan 8.280 nan 0.000 0.541 66 Q N 0.556 120.461 119.800 0.175 0.000 2.470 66 Q HA -0.199 4.141 4.340 0.001 0.000 0.294 66 Q C -0.212 175.908 176.000 0.200 0.000 1.356 66 Q CA 0.436 56.344 55.803 0.174 0.000 0.805 66 Q CB -1.525 27.330 28.738 0.195 0.000 1.157 66 Q HN 0.556 nan 8.270 nan 0.000 0.431 67 K N 0.352 120.866 120.400 0.189 0.000 2.395 67 K HA 0.196 4.516 4.320 0.001 0.000 0.283 67 K C 1.191 177.876 176.600 0.141 0.000 1.068 67 K CA 1.166 57.547 56.287 0.158 0.000 1.039 67 K CB -0.166 32.422 32.500 0.147 0.000 0.924 67 K HN 0.513 nan 8.250 nan 0.000 0.468 68 G N 3.080 111.976 108.800 0.159 0.000 2.155 68 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 68 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 68 G C 0.299 175.281 174.900 0.137 0.000 0.983 68 G CA 0.830 46.022 45.100 0.152 0.000 0.676 68 G HN 0.784 nan 8.290 nan 0.000 0.528 69 T N -3.319 111.332 114.554 0.162 0.000 3.672 69 T HA 0.309 4.660 4.350 0.001 0.000 0.296 69 T C 1.401 176.163 174.700 0.102 0.000 0.979 69 T CA 0.516 62.666 62.100 0.083 0.000 1.013 69 T CB -0.810 68.123 68.868 0.108 0.000 1.184 69 T HN 1.004 nan 8.240 nan 0.000 0.477 70 W N 1.963 123.320 121.300 0.094 0.000 2.341 70 W HA -0.072 4.588 4.660 0.001 0.000 0.283 70 W C 0.911 177.504 176.519 0.123 0.000 1.215 70 W CA 0.322 57.725 57.345 0.096 0.000 1.211 70 W CB -0.763 28.733 29.460 0.061 0.000 1.131 70 W HN 0.332 nan 8.180 nan 0.000 0.552 71 R N 0.739 120.857 120.500 -0.637 0.000 2.339 71 R HA -0.010 4.330 4.340 0.001 0.000 0.199 71 R C 1.615 177.907 176.300 -0.013 0.000 1.018 71 R CA 0.987 56.772 56.100 -0.525 0.000 1.036 71 R CB -0.149 29.732 30.300 -0.699 0.000 0.899 71 R HN 0.024 nan 8.270 nan 0.000 0.473 72 S N 0.114 115.904 115.700 0.150 0.000 2.572 72 S HA -0.006 4.465 4.470 0.001 0.000 0.228 72 S C 0.608 175.549 174.600 0.568 0.000 0.963 72 S CA -0.108 58.375 58.200 0.470 0.000 0.939 72 S CB 0.407 63.869 63.200 0.436 0.000 0.804 72 S HN 0.210 nan 8.310 nan 0.000 0.480 73 D N 1.913 122.543 120.400 0.383 0.000 2.264 73 D HA 0.029 4.669 4.640 0.001 0.000 0.208 73 D C 1.463 177.963 176.300 0.334 0.000 0.966 73 D CA 1.179 55.393 54.000 0.356 0.000 0.864 73 D CB -0.175 40.787 40.800 0.270 0.000 0.933 73 D HN 0.454 nan 8.370 nan 0.000 0.499 74 G N -0.316 108.677 108.800 0.322 0.000 2.149 74 G HA2 -0.213 3.747 3.960 0.001 0.000 0.235 74 G HA3 -0.213 3.747 3.960 0.001 0.000 0.235 74 G C -0.048 174.872 174.900 0.033 0.000 1.018 74 G CA 0.296 45.531 45.100 0.224 0.000 0.728 74 G HN 0.297 nan 8.290 nan 0.000 0.508 75 V N 2.207 122.092 119.914 -0.048 0.000 2.347 75 V HA 0.472 4.592 4.120 0.001 0.000 0.280 75 V C -1.444 174.615 176.094 -0.058 0.000 1.021 75 V CA -1.759 60.424 62.300 -0.195 0.000 0.847 75 V CB 1.734 33.349 31.823 -0.347 0.000 0.990 75 V HN 0.243 nan 8.190 nan 0.000 0.444 76 P HA 0.185 nan 4.420 nan 0.000 0.271 76 P C 0.948 178.248 177.300 -0.000 0.000 1.216 76 P CA 1.002 64.097 63.100 -0.008 0.000 0.771 76 P CB 1.202 32.903 31.700 0.002 0.000 0.864 77 G N 1.648 110.454 108.800 0.010 0.000 2.184 77 G HA2 -0.276 3.685 3.960 0.001 0.000 0.264 77 G HA3 -0.276 3.685 3.960 0.001 0.000 0.264 77 G C 0.542 175.464 174.900 0.037 0.000 0.975 77 G CA 0.369 45.481 45.100 0.021 0.000 0.642 77 G HN 0.429 nan 8.290 nan 0.000 0.536 78 V N -0.290 119.652 119.914 0.047 0.000 3.029 78 V HA 0.205 4.326 4.120 0.001 0.000 0.230 78 V C 2.379 178.600 176.094 0.211 0.000 1.254 78 V CA 2.493 64.841 62.300 0.080 0.000 1.276 78 V CB 0.368 32.202 31.823 0.018 0.000 1.080 78 V HN 0.794 nan 8.190 nan 0.000 0.495 79 T N -1.427 113.243 114.554 0.193 0.000 2.985 79 T HA 0.305 4.655 4.350 0.001 0.000 0.254 79 T C 0.376 175.130 174.700 0.091 0.000 1.021 79 T CA 0.217 62.479 62.100 0.270 0.000 0.957 79 T CB 0.272 69.307 68.868 0.278 0.000 1.047 79 T HN 0.630 nan 8.240 nan 0.000 0.511 80 Q N -0.268 119.564 119.800 0.053 0.000 2.687 80 Q HA 0.445 4.786 4.340 0.001 0.000 0.295 80 Q C -1.782 174.206 176.000 -0.020 0.000 0.920 80 Q CA -1.219 54.582 55.803 -0.003 0.000 0.766 80 Q CB 1.002 29.676 28.738 -0.106 0.000 1.467 80 Q HN 0.192 nan 8.270 nan 0.000 0.415 81 Q N 0.833 120.616 119.800 -0.028 0.000 2.299 81 Q HA 0.398 4.739 4.340 0.001 0.000 0.246 81 Q C -2.188 173.759 176.000 -0.088 0.000 0.935 81 Q CA -1.827 53.956 55.803 -0.034 0.000 0.887 81 Q CB 0.576 29.309 28.738 -0.008 0.000 1.223 81 Q HN 0.411 nan 8.270 nan 0.000 0.439 82 P HA -0.047 nan 4.420 nan 0.000 0.269 82 P C -0.684 176.565 177.300 -0.086 0.000 1.217 82 P CA 0.374 63.426 63.100 -0.080 0.000 0.783 82 P CB 0.396 32.059 31.700 -0.062 0.000 0.898 83 I N 1.696 122.222 120.570 -0.072 0.000 2.347 83 I HA 0.084 4.254 4.170 0.001 0.000 0.294 83 I C 1.056 177.165 176.117 -0.013 0.000 1.090 83 I CA -0.002 61.289 61.300 -0.015 0.000 1.314 83 I CB -0.272 37.765 38.000 0.061 0.000 1.423 83 I HN 0.284 nan 8.210 nan 0.000 0.503 84 E N 4.302 124.495 120.200 -0.012 0.000 2.392 84 E HA 0.390 4.741 4.350 0.001 0.000 0.256 84 E C 0.263 176.853 176.600 -0.017 0.000 1.145 84 E CA -0.722 55.658 56.400 -0.032 0.000 0.929 84 E CB 0.726 30.415 29.700 -0.018 0.000 0.998 84 E HN 0.714 nan 8.360 nan 0.000 0.442 85 A N 1.358 124.154 122.820 -0.041 0.000 2.561 85 A HA 0.301 4.621 4.320 0.001 0.000 0.251 85 A C 1.271 178.864 177.584 0.015 0.000 1.062 85 A CA 0.856 52.882 52.037 -0.018 0.000 0.761 85 A CB -0.946 18.038 19.000 -0.028 0.000 0.986 85 A HN 0.832 nan 8.150 nan 0.000 0.510 86 G N 1.895 110.717 108.800 0.036 0.000 2.241 86 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 86 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 86 G C 0.224 175.154 174.900 0.049 0.000 0.998 86 G CA 0.559 45.685 45.100 0.043 0.000 0.621 86 G HN 0.951 nan 8.290 nan 0.000 0.519 87 D N 0.458 120.890 120.400 0.053 0.000 2.423 87 D HA 0.752 5.392 4.640 0.001 0.000 0.255 87 D C 0.440 176.795 176.300 0.091 0.000 1.174 87 D CA 0.299 54.336 54.000 0.062 0.000 1.008 87 D CB 1.374 42.208 40.800 0.057 0.000 1.101 87 D HN 0.171 nan 8.370 nan 0.000 0.516 88 S N -0.259 115.500 115.700 0.099 0.000 2.671 88 S HA 0.632 5.103 4.470 0.001 0.000 0.299 88 S C -1.382 173.324 174.600 0.178 0.000 1.116 88 S CA -0.582 57.695 58.200 0.129 0.000 0.912 88 S CB 1.731 64.982 63.200 0.085 0.000 1.130 88 S HN 0.475 nan 8.310 nan 0.000 0.501 89 Y N 0.092 120.395 120.300 0.005 0.000 2.521 89 Y HA 0.402 4.953 4.550 0.001 0.000 0.328 89 Y C -1.276 174.554 175.900 -0.116 0.000 1.151 89 Y CA -0.324 57.724 58.100 -0.087 0.000 1.054 89 Y CB 1.473 39.858 38.460 -0.125 0.000 1.338 89 Y HN 0.604 nan 8.280 nan 0.000 0.453 90 T N 5.526 119.735 114.554 -0.576 0.000 2.779 90 T HA 0.433 4.783 4.350 0.001 0.000 0.280 90 T C -1.451 172.971 174.700 -0.462 0.000 0.987 90 T CA -0.329 61.566 62.100 -0.341 0.000 0.966 90 T CB 0.246 68.952 68.868 -0.271 0.000 0.933 90 T HN 0.372 nan 8.240 nan 0.000 0.442 91 Y N 2.173 122.517 120.300 0.073 0.000 2.342 91 Y HA 0.532 5.082 4.550 0.001 0.000 0.334 91 Y C 0.776 176.630 175.900 -0.077 0.000 1.067 91 Y CA -0.722 57.464 58.100 0.144 0.000 1.128 91 Y CB 1.265 39.969 38.460 0.406 0.000 1.200 91 Y HN 0.319 nan 8.280 nan 0.000 0.464 92 K N 4.736 125.174 120.400 0.063 0.000 2.507 92 K HA 0.583 4.904 4.320 0.001 0.000 0.251 92 K C -1.636 174.954 176.600 -0.017 0.000 0.943 92 K CA -0.695 55.510 56.287 -0.137 0.000 0.794 92 K CB 2.056 34.469 32.500 -0.146 0.000 1.188 92 K HN 0.575 nan 8.250 nan 0.000 0.428 93 F N -0.865 118.979 119.950 -0.177 0.000 2.686 93 F HA 0.521 5.048 4.527 0.001 0.000 0.311 93 F C -1.247 174.469 175.800 -0.140 0.000 1.128 93 F CA -1.293 56.621 58.000 -0.144 0.000 0.946 93 F CB 1.271 40.163 39.000 -0.180 0.000 1.336 93 F HN 0.162 nan 8.300 nan 0.000 0.457 94 K N 1.481 121.977 120.400 0.159 0.000 2.211 94 K HA 0.750 5.071 4.320 0.001 0.000 0.275 94 K C -0.374 176.330 176.600 0.174 0.000 1.024 94 K CA -0.715 55.612 56.287 0.066 0.000 0.887 94 K CB 1.608 34.132 32.500 0.041 0.000 1.084 94 K HN 0.939 nan 8.250 nan 0.000 0.463 95 A N 4.437 127.320 122.820 0.105 0.000 3.063 95 A HA 0.049 4.369 4.320 0.001 0.000 0.263 95 A C 0.199 177.808 177.584 0.042 0.000 1.736 95 A CA -0.284 51.825 52.037 0.121 0.000 1.408 95 A CB -0.561 18.491 19.000 0.088 0.000 1.108 95 A HN 0.884 nan 8.150 nan 0.000 0.621 96 D N -0.309 120.111 120.400 0.034 0.000 2.348 96 D HA -0.003 4.637 4.640 0.001 0.000 0.211 96 D C 0.762 177.047 176.300 -0.026 0.000 0.998 96 D CA 0.141 54.153 54.000 0.019 0.000 0.873 96 D CB 0.035 40.868 40.800 0.057 0.000 0.925 96 D HN 0.336 nan 8.370 nan 0.000 0.524 97 R N 1.681 122.113 120.500 -0.114 0.000 2.229 97 R HA 0.393 4.733 4.340 0.001 0.000 0.328 97 R C 0.032 176.299 176.300 -0.055 0.000 1.009 97 R CA -0.842 55.144 56.100 -0.189 0.000 0.864 97 R CB 0.144 30.154 30.300 -0.484 0.000 1.085 97 R HN 0.233 nan 8.270 nan 0.000 0.453 98 I N 1.389 121.956 120.570 -0.005 0.000 2.713 98 I HA 0.868 5.038 4.170 0.001 0.000 0.300 98 I C 0.504 176.648 176.117 0.045 0.000 1.009 98 I CA 0.082 61.404 61.300 0.036 0.000 1.305 98 I CB 1.275 39.309 38.000 0.056 0.000 1.430 98 I HN 0.821 nan 8.210 nan 0.000 0.546 99 G N 3.112 111.941 108.800 0.048 0.000 2.447 99 G HA2 -0.139 3.821 3.960 0.001 0.000 0.220 99 G HA3 -0.139 3.821 3.960 0.001 0.000 0.220 99 G C -0.346 174.560 174.900 0.010 0.000 1.261 99 G CA -0.367 44.737 45.100 0.007 0.000 1.000 99 G HN 0.866 nan 8.290 nan 0.000 0.515 100 T N 2.024 116.543 114.554 -0.058 0.000 2.775 100 T HA 0.505 4.855 4.350 0.001 0.000 0.287 100 T C 0.801 175.529 174.700 0.048 0.000 0.909 100 T CA 0.418 62.486 62.100 -0.054 0.000 1.081 100 T CB -0.353 68.346 68.868 -0.283 0.000 0.891 100 T HN 0.577 nan 8.240 nan 0.000 0.544 101 L N 2.705 124.059 121.223 0.219 0.000 2.341 101 L HA 0.833 5.173 4.340 0.001 0.000 0.267 101 L C -0.214 177.023 176.870 0.612 0.000 1.022 101 L CA -1.335 53.719 54.840 0.358 0.000 0.844 101 L CB 1.384 43.604 42.059 0.268 0.000 1.436 101 L HN 0.652 nan 8.230 nan 0.000 0.483 102 W N 0.210 121.660 121.300 0.251 0.000 2.988 102 W HA 0.566 5.227 4.660 0.001 0.000 0.355 102 W C -2.219 174.410 176.519 0.184 0.000 1.233 102 W CA -1.468 56.010 57.345 0.222 0.000 1.176 102 W CB 0.631 30.209 29.460 0.196 0.000 1.477 102 W HN 0.488 nan 8.180 nan 0.000 0.582 103 Y N 0.236 120.533 120.300 -0.006 0.000 2.524 103 Y HA 0.777 5.328 4.550 0.001 0.000 0.347 103 Y C -0.903 174.792 175.900 -0.342 0.000 1.005 103 Y CA -1.289 56.516 58.100 -0.493 0.000 1.025 103 Y CB 1.593 39.665 38.460 -0.645 0.000 1.275 103 Y HN 0.755 nan 8.280 nan 0.000 0.460 104 H N -0.195 118.667 119.070 -0.347 0.000 3.014 104 H HA 0.493 5.049 4.556 0.001 0.000 0.337 104 H C -1.362 174.000 175.328 0.056 0.000 1.320 104 H CA -1.531 54.484 56.048 -0.055 0.000 1.128 104 H CB 0.717 30.367 29.762 -0.187 0.000 1.862 104 H HN 1.132 nan 8.280 nan 0.000 0.536 105 C N 1.460 121.009 119.300 0.415 0.000 2.679 105 C HA 0.113 4.573 4.460 0.001 0.000 0.417 105 C C 0.835 176.012 174.990 0.312 0.000 1.302 105 C CA 0.293 59.511 59.018 0.333 0.000 1.973 105 C CB -0.623 27.318 27.740 0.336 0.000 2.715 105 C HN 0.996 nan 8.230 nan 0.000 0.628 106 H N 2.421 121.587 119.070 0.160 0.000 2.662 106 H HA 0.321 4.877 4.556 0.001 0.000 0.268 106 H C -0.422 174.932 175.328 0.042 0.000 1.152 106 H CA 0.181 56.293 56.048 0.107 0.000 1.072 106 H CB 0.564 30.335 29.762 0.014 0.000 1.660 106 H HN 0.456 nan 8.280 nan 0.000 0.584 107 V N 2.143 122.130 119.914 0.121 0.000 2.439 107 V HA 0.091 4.211 4.120 0.001 0.000 0.282 107 V C 0.378 176.327 176.094 -0.242 0.000 1.039 107 V CA -0.806 61.475 62.300 -0.030 0.000 0.913 107 V CB 1.381 33.172 31.823 -0.053 0.000 0.983 107 V HN 0.511 nan 8.190 nan 0.000 0.460 108 N N 2.080 120.639 118.700 -0.235 0.000 2.714 108 N HA -0.166 4.574 4.740 0.001 0.000 0.252 108 N C 1.140 176.539 175.510 -0.184 0.000 1.014 108 N CA 1.029 53.910 53.050 -0.281 0.000 0.735 108 N CB -0.939 37.236 38.487 -0.520 0.000 0.924 108 N HN 0.857 nan 8.380 nan 0.000 0.540 109 V N -1.145 118.717 119.914 -0.087 0.000 2.380 109 V HA -0.350 3.770 4.120 0.001 0.000 0.251 109 V C 2.328 178.429 176.094 0.013 0.000 1.063 109 V CA 2.165 64.439 62.300 -0.043 0.000 1.055 109 V CB -0.310 31.423 31.823 -0.151 0.000 0.657 109 V HN 0.575 nan 8.190 nan 0.000 0.455 110 N N 1.124 119.830 118.700 0.011 0.000 2.094 110 N HA -0.301 4.440 4.740 0.001 0.000 0.191 110 N C 1.928 177.488 175.510 0.084 0.000 1.023 110 N CA 2.407 55.479 53.050 0.037 0.000 0.857 110 N CB -0.442 38.066 38.487 0.034 0.000 1.013 110 N HN 0.811 nan 8.380 nan 0.000 0.426 111 E N -0.065 120.215 120.200 0.134 0.000 2.057 111 E HA -0.077 4.273 4.350 0.001 0.000 0.190 111 E C 1.898 178.705 176.600 0.345 0.000 0.969 111 E CA 0.202 56.747 56.400 0.241 0.000 0.812 111 E CB -0.113 29.778 29.700 0.319 0.000 0.777 111 E HN 0.529 nan 8.360 nan 0.000 0.455 112 H N -0.445 118.730 119.070 0.175 0.000 2.357 112 H HA -0.073 4.483 4.556 0.001 0.000 0.301 112 H C 2.203 177.635 175.328 0.173 0.000 1.082 112 H CA 1.329 57.510 56.048 0.222 0.000 1.342 112 H CB 0.533 30.426 29.762 0.218 0.000 1.389 112 H HN 0.091 nan 8.280 nan 0.000 0.511 113 V N -0.071 120.006 119.914 0.271 0.000 2.599 113 V HA -0.048 4.073 4.120 0.001 0.000 0.245 113 V C 2.677 178.873 176.094 0.171 0.000 1.046 113 V CA 1.308 63.763 62.300 0.258 0.000 1.065 113 V CB -0.589 31.293 31.823 0.098 0.000 0.703 113 V HN 0.514 nan 8.190 nan 0.000 0.464 114 G N 0.657 109.505 108.800 0.078 0.000 2.446 114 G HA2 -0.169 3.791 3.960 0.001 0.000 0.217 114 G HA3 -0.169 3.791 3.960 0.001 0.000 0.217 114 G C 1.409 176.234 174.900 -0.126 0.000 1.168 114 G CA 2.011 47.100 45.100 -0.018 0.000 0.771 114 G HN 0.755 nan 8.290 nan 0.000 0.551 115 V N -4.675 115.217 119.914 -0.036 0.000 3.392 115 V HA 0.473 4.594 4.120 0.001 0.000 0.294 115 V C 1.356 177.492 176.094 0.070 0.000 1.561 115 V CA -0.228 62.002 62.300 -0.116 0.000 1.056 115 V CB 0.416 32.318 31.823 0.131 0.000 0.882 115 V HN 0.074 nan 8.190 nan 0.000 0.440 116 R N 1.644 122.217 120.500 0.122 0.000 2.468 116 R HA 0.435 4.776 4.340 0.001 0.000 0.280 116 R C 1.570 177.856 176.300 -0.023 0.000 0.963 116 R CA 0.392 56.564 56.100 0.119 0.000 1.083 116 R CB 0.290 30.649 30.300 0.098 0.000 1.200 116 R HN 0.926 nan 8.270 nan 0.000 0.541 117 G N 1.709 110.443 108.800 -0.109 0.000 2.179 117 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 117 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 117 G C 0.380 174.777 174.900 -0.838 0.000 1.010 117 G CA 0.201 44.971 45.100 -0.551 0.000 0.736 117 G HN 0.280 nan 8.290 nan 0.000 0.513 118 M N 0.882 120.260 119.600 -0.370 0.000 3.596 118 M HA 0.349 4.829 4.480 0.001 0.000 0.219 118 M C 0.248 176.710 176.300 0.269 0.000 1.471 118 M CA 0.274 55.439 55.300 -0.225 0.000 1.644 118 M CB -0.721 31.812 32.600 -0.112 0.000 1.083 118 M HN 0.493 nan 8.290 nan 0.000 0.579 119 W N -0.428 121.037 121.300 0.275 0.000 3.153 119 W HA 0.770 5.430 4.660 0.001 0.000 0.316 119 W C -0.993 175.434 176.519 -0.153 0.000 1.255 119 W CA -1.215 56.205 57.345 0.125 0.000 1.192 119 W CB 0.659 30.284 29.460 0.274 0.000 1.400 119 W HN 0.331 nan 8.180 nan 0.000 0.568 120 G N 1.176 109.761 108.800 -0.358 0.000 2.623 120 G HA2 0.741 4.702 3.960 0.001 0.000 0.290 120 G HA3 0.741 4.702 3.960 0.001 0.000 0.290 120 G C -3.450 171.208 174.900 -0.402 0.000 1.437 120 G CA -1.234 43.601 45.100 -0.441 0.000 0.798 120 G HN 0.181 nan 8.290 nan 0.000 0.488 121 P HA 0.526 nan 4.420 nan 0.000 0.292 121 P C -1.149 176.348 177.300 0.328 0.000 1.283 121 P CA -0.632 62.507 63.100 0.064 0.000 0.835 121 P CB 2.265 33.900 31.700 -0.108 0.000 1.017 122 L N 4.684 126.159 121.223 0.419 0.000 2.377 122 L HA 0.449 4.789 4.340 0.001 0.000 0.270 122 L C -1.242 175.803 176.870 0.292 0.000 0.991 122 L CA -0.618 54.460 54.840 0.397 0.000 0.851 122 L CB 0.612 42.966 42.059 0.491 0.000 1.218 122 L HN 0.141 nan 8.230 nan 0.000 0.420 123 I N 6.259 126.951 120.570 0.204 0.000 2.339 123 I HA 0.387 4.557 4.170 0.001 0.000 0.290 123 I C -0.301 175.954 176.117 0.230 0.000 0.994 123 I CA -0.605 60.767 61.300 0.120 0.000 1.191 123 I CB 1.653 39.556 38.000 -0.161 0.000 1.343 123 I HN 0.248 nan 8.210 nan 0.000 0.458 124 V N 5.647 125.669 119.914 0.180 0.000 2.334 124 V HA 0.259 4.380 4.120 0.001 0.000 0.281 124 V C -0.251 175.936 176.094 0.155 0.000 1.016 124 V CA -0.840 61.561 62.300 0.168 0.000 0.832 124 V CB 1.482 33.370 31.823 0.107 0.000 0.999 124 V HN 0.543 nan 8.190 nan 0.000 0.439 125 D N 7.640 128.166 120.400 0.210 0.000 2.383 125 D HA 0.238 4.879 4.640 0.001 0.000 0.252 125 D C -2.182 174.182 176.300 0.107 0.000 1.166 125 D CA -1.155 52.968 54.000 0.205 0.000 0.879 125 D CB 1.196 42.190 40.800 0.322 0.000 1.164 125 D HN 0.310 nan 8.370 nan 0.000 0.462 126 P HA 0.056 nan 4.420 nan 0.000 0.271 126 P C 0.401 177.743 177.300 0.070 0.000 1.218 126 P CA -0.330 62.814 63.100 0.073 0.000 0.780 126 P CB 1.190 32.939 31.700 0.081 0.000 0.901 127 K N 0.835 121.264 120.400 0.049 0.000 2.209 127 K HA -0.138 4.182 4.320 0.001 0.000 0.204 127 K C 1.075 177.706 176.600 0.051 0.000 1.048 127 K CA 1.284 57.599 56.287 0.046 0.000 0.940 127 K CB 0.125 32.642 32.500 0.030 0.000 0.729 127 K HN 0.512 nan 8.250 nan 0.000 0.451 128 Q N 1.241 121.072 119.800 0.052 0.000 2.454 128 Q HA 0.200 4.541 4.340 0.001 0.000 0.255 128 Q C -2.570 173.466 176.000 0.061 0.000 1.034 128 Q CA -2.175 53.658 55.803 0.051 0.000 0.736 128 Q CB 1.482 30.245 28.738 0.041 0.000 1.210 128 Q HN -0.061 nan 8.270 nan 0.000 0.500 129 P HA 0.159 nan 4.420 nan 0.000 0.279 129 P C -0.304 177.038 177.300 0.070 0.000 1.252 129 P CA -0.429 62.718 63.100 0.078 0.000 0.811 129 P CB 1.145 32.889 31.700 0.075 0.000 1.035 130 L N 2.471 123.746 121.223 0.087 0.000 2.506 130 L HA -0.004 4.336 4.340 0.001 0.000 0.281 130 L C -0.979 175.920 176.870 0.049 0.000 1.228 130 L CA -1.208 53.669 54.840 0.062 0.000 0.850 130 L CB -0.315 41.786 42.059 0.069 0.000 1.110 130 L HN 0.292 nan 8.230 nan 0.000 0.496 131 P HA -0.231 nan 4.420 nan 0.000 0.216 131 P C 1.641 178.959 177.300 0.030 0.000 1.157 131 P CA 1.580 64.697 63.100 0.028 0.000 0.880 131 P CB 0.018 31.730 31.700 0.020 0.000 0.791 132 I N -1.789 118.798 120.570 0.028 0.000 2.264 132 I HA -0.238 3.932 4.170 0.001 0.000 0.248 132 I C 1.880 178.021 176.117 0.039 0.000 1.111 132 I CA 1.857 63.174 61.300 0.029 0.000 1.382 132 I CB -1.219 36.793 38.000 0.019 0.000 1.060 132 I HN -0.061 nan 8.210 nan 0.000 0.418 133 E N 1.521 121.755 120.200 0.056 0.000 2.204 133 E HA -0.158 4.192 4.350 0.001 0.000 0.194 133 E C 2.066 178.689 176.600 0.039 0.000 0.989 133 E CA 0.835 57.266 56.400 0.052 0.000 0.824 133 E CB -0.073 29.669 29.700 0.070 0.000 0.756 133 E HN 0.562 nan 8.360 nan 0.000 0.477 134 K N 0.553 120.976 120.400 0.038 0.000 2.152 134 K HA -0.119 4.202 4.320 0.001 0.000 0.206 134 K C 1.946 178.562 176.600 0.027 0.000 1.048 134 K CA 0.954 57.261 56.287 0.032 0.000 0.933 134 K CB -0.033 32.485 32.500 0.031 0.000 0.721 134 K HN 0.020 nan 8.250 nan 0.000 0.447 135 R N 0.626 121.141 120.500 0.026 0.000 2.299 135 R HA 0.067 4.408 4.340 0.001 0.000 0.197 135 R C 0.189 176.501 176.300 0.019 0.000 0.971 135 R CA -0.070 56.044 56.100 0.023 0.000 1.030 135 R CB 0.198 30.514 30.300 0.026 0.000 0.932 135 R HN -0.078 nan 8.270 nan 0.000 0.477 136 V N 1.890 121.814 119.914 0.017 0.000 2.599 136 V HA -0.073 4.047 4.120 0.001 0.000 0.300 136 V C 1.533 177.631 176.094 0.007 0.000 1.034 136 V CA 1.080 63.385 62.300 0.008 0.000 1.115 136 V CB 1.304 33.129 31.823 0.003 0.000 0.934 136 V HN 0.413 nan 8.190 nan 0.000 0.485 137 T N 1.052 115.607 114.554 0.002 0.000 2.985 137 T HA 0.259 4.609 4.350 0.001 0.000 0.254 137 T C 0.325 175.023 174.700 -0.003 0.000 1.021 137 T CA -0.134 61.967 62.100 0.002 0.000 0.957 137 T CB 0.209 69.080 68.868 0.005 0.000 1.047 137 T HN 0.516 nan 8.240 nan 0.000 0.511 138 K N 0.733 121.128 120.400 -0.010 0.000 2.535 138 K HA 0.411 4.731 4.320 0.001 0.000 0.251 138 K C -2.440 174.148 176.600 -0.021 0.000 0.942 138 K CA -0.521 55.759 56.287 -0.011 0.000 0.798 138 K CB 2.024 34.516 32.500 -0.014 0.000 1.267 138 K HN -0.049 nan 8.250 nan 0.000 0.434 139 D N 2.664 123.056 120.400 -0.013 0.000 2.256 139 D HA 0.483 5.123 4.640 0.001 0.000 0.246 139 D C -1.424 174.875 176.300 -0.001 0.000 1.042 139 D CA -0.393 53.593 54.000 -0.024 0.000 0.841 139 D CB 1.957 42.741 40.800 -0.026 0.000 1.223 139 D HN 0.205 nan 8.370 nan 0.000 0.470 140 V N 4.633 124.533 119.914 -0.023 0.000 2.623 140 V HA 0.437 4.557 4.120 0.001 0.000 0.304 140 V C -0.036 176.078 176.094 0.034 0.000 1.054 140 V CA -0.713 61.585 62.300 -0.003 0.000 0.882 140 V CB 1.882 33.610 31.823 -0.160 0.000 1.002 140 V HN 0.484 nan 8.190 nan 0.000 0.424 141 I N 5.360 126.038 120.570 0.180 0.000 2.354 141 I HA 0.513 4.683 4.170 0.001 0.000 0.292 141 I C -0.326 175.942 176.117 0.253 0.000 0.989 141 I CA -0.246 61.198 61.300 0.241 0.000 1.188 141 I CB 1.564 39.718 38.000 0.255 0.000 1.342 141 I HN 0.445 nan 8.210 nan 0.000 0.457 142 M N 7.821 127.566 119.600 0.242 0.000 2.022 142 M HA 0.456 4.937 4.480 0.001 0.000 0.298 142 M C -1.127 175.280 176.300 0.179 0.000 0.909 142 M CA -0.290 55.148 55.300 0.231 0.000 0.914 142 M CB 1.518 34.259 32.600 0.234 0.000 1.486 142 M HN 0.419 nan 8.290 nan 0.000 0.415 143 M N 3.623 123.187 119.600 -0.060 0.000 2.061 143 M HA 0.458 4.939 4.480 0.001 0.000 0.346 143 M C -0.862 175.236 176.300 -0.338 0.000 1.112 143 M CA -0.516 54.602 55.300 -0.303 0.000 1.021 143 M CB 1.302 33.562 32.600 -0.567 0.000 1.530 143 M HN 0.527 nan 8.290 nan 0.000 0.437 144 M N 2.669 122.039 119.600 -0.384 0.000 2.277 144 M HA 0.481 4.961 4.480 0.001 0.000 0.350 144 M C 0.087 176.077 176.300 -0.516 0.000 1.180 144 M CA 0.159 55.169 55.300 -0.484 0.000 1.103 144 M CB 1.666 33.749 32.600 -0.861 0.000 1.577 144 M HN 0.752 nan 8.290 nan 0.000 0.459 145 S N 0.226 115.732 115.700 -0.324 0.000 2.672 145 S HA 0.941 5.411 4.470 0.001 0.000 0.271 145 S C -0.662 173.835 174.600 -0.173 0.000 1.171 145 S CA -0.589 57.442 58.200 -0.282 0.000 0.817 145 S CB 1.621 64.564 63.200 -0.428 0.000 1.150 145 S HN 0.812 nan 8.310 nan 0.000 0.478 146 T N -1.862 112.451 114.554 -0.402 0.000 2.916 146 T HA 0.817 5.168 4.350 0.001 0.000 0.292 146 T C -1.842 172.370 174.700 -0.812 0.000 1.064 146 T CA -0.674 61.182 62.100 -0.406 0.000 1.011 146 T CB 1.029 69.793 68.868 -0.174 0.000 1.152 146 T HN 0.777 nan 8.240 nan 0.000 0.510 147 W N -0.076 121.057 121.300 -0.279 0.000 3.032 147 W HA 0.589 5.250 4.660 0.001 0.000 0.335 147 W C -0.772 175.691 176.519 -0.093 0.000 1.154 147 W CA -0.792 56.385 57.345 -0.280 0.000 1.204 147 W CB 1.697 30.892 29.460 -0.442 0.000 1.416 147 W HN 0.705 nan 8.180 nan 0.000 0.521 148 E N 0.908 121.293 120.200 0.308 0.000 2.102 148 E HA 0.171 4.521 4.350 0.001 0.000 0.263 148 E C 0.838 177.658 176.600 0.367 0.000 0.894 148 E CA -0.238 56.331 56.400 0.281 0.000 0.746 148 E CB 1.474 31.295 29.700 0.202 0.000 1.129 148 E HN 0.465 nan 8.360 nan 0.000 0.416 149 S N 2.392 118.274 115.700 0.303 0.000 2.400 149 S HA -0.241 4.229 4.470 0.001 0.000 0.232 149 S C 2.034 176.669 174.600 0.060 0.000 1.025 149 S CA 1.017 59.329 58.200 0.186 0.000 0.993 149 S CB -0.133 63.198 63.200 0.218 0.000 0.808 149 S HN 0.508 nan 8.310 nan 0.000 0.478 150 A N 1.319 124.187 122.820 0.079 0.000 2.076 150 A HA 0.079 4.399 4.320 0.001 0.000 0.220 150 A C 2.079 179.650 177.584 -0.022 0.000 1.160 150 A CA 1.570 53.623 52.037 0.028 0.000 0.653 150 A CB -0.780 18.249 19.000 0.049 0.000 0.801 150 A HN 1.308 nan 8.150 nan 0.000 0.455 151 V N -4.753 115.147 119.914 -0.024 0.000 3.085 151 V HA 0.656 4.776 4.120 0.001 0.000 0.345 151 V C 1.512 177.409 176.094 -0.328 0.000 1.397 151 V CA 0.288 62.535 62.300 -0.089 0.000 1.165 151 V CB -0.661 31.175 31.823 0.023 0.000 1.153 151 V HN 0.395 nan 8.190 nan 0.000 0.495 152 A N 2.046 124.546 122.820 -0.534 0.000 2.019 152 A HA -0.173 4.147 4.320 0.001 0.000 0.219 152 A C 1.847 178.958 177.584 -0.788 0.000 1.164 152 A CA 2.053 53.402 52.037 -1.147 0.000 0.644 152 A CB -0.377 18.150 19.000 -0.787 0.000 0.805 152 A HN 0.806 nan 8.150 nan 0.000 0.449 153 D N -0.677 119.434 120.400 -0.482 0.000 2.369 153 D HA 0.020 4.661 4.640 0.001 0.000 0.211 153 D C 0.273 176.340 176.300 -0.388 0.000 1.077 153 D CA 0.205 53.967 54.000 -0.397 0.000 0.842 153 D CB -0.094 40.548 40.800 -0.263 0.000 0.947 153 D HN 0.566 nan 8.370 nan 0.000 0.509 154 K N 0.690 120.875 120.400 -0.358 0.000 2.664 154 K HA 0.205 4.525 4.320 0.001 0.000 0.234 154 K C -1.101 175.417 176.600 -0.135 0.000 0.980 154 K CA -0.844 55.309 56.287 -0.223 0.000 0.996 154 K CB 0.347 32.783 32.500 -0.107 0.000 1.190 154 K HN -0.287 nan 8.250 nan 0.000 0.479 155 Y N 1.099 121.367 120.300 -0.054 0.000 2.702 155 Y HA 0.165 4.715 4.550 0.001 0.000 0.336 155 Y C 1.741 177.702 175.900 0.102 0.000 1.235 155 Y CA 1.826 59.940 58.100 0.024 0.000 1.492 155 Y CB 0.544 39.056 38.460 0.087 0.000 1.308 155 Y HN 0.998 nan 8.280 nan 0.000 0.589 156 G N 1.030 110.037 108.800 0.346 0.000 2.179 156 G HA2 -0.191 3.770 3.960 0.001 0.000 0.220 156 G HA3 -0.191 3.770 3.960 0.001 0.000 0.220 156 G C -0.081 174.922 174.900 0.170 0.000 0.990 156 G CA -0.083 45.164 45.100 0.245 0.000 0.646 156 G HN 0.539 nan 8.290 nan 0.000 0.517 157 E N -0.666 119.628 120.200 0.156 0.000 2.392 157 E HA 0.621 4.972 4.350 0.001 0.000 0.269 157 E C 0.332 177.012 176.600 0.134 0.000 0.924 157 E CA -0.323 56.147 56.400 0.115 0.000 0.784 157 E CB 2.311 32.055 29.700 0.073 0.000 1.292 157 E HN 1.518 nan 8.360 nan 0.000 0.447 158 G N -0.774 108.094 108.800 0.114 0.000 2.541 158 G HA2 0.224 4.184 3.960 0.001 0.000 0.686 158 G HA3 0.224 4.184 3.960 0.001 0.000 0.686 158 G C 0.417 175.385 174.900 0.114 0.000 1.286 158 G CA -0.076 45.098 45.100 0.123 0.000 0.894 158 G HN 1.189 nan 8.290 nan 0.000 0.575 159 G N -1.583 107.276 108.800 0.098 0.000 2.176 159 G HA2 0.281 4.242 3.960 0.001 0.000 0.252 159 G HA3 0.281 4.242 3.960 0.001 0.000 0.252 159 G C 0.824 175.760 174.900 0.060 0.000 1.024 159 G CA 1.676 46.820 45.100 0.074 0.000 0.755 159 G HN 2.865 nan 8.290 nan 0.000 0.507 160 T N -3.633 110.957 114.554 0.060 0.000 2.942 160 T HA 0.737 5.088 4.350 0.001 0.000 0.289 160 T C -1.111 173.619 174.700 0.049 0.000 1.044 160 T CA -1.236 60.895 62.100 0.051 0.000 1.023 160 T CB 2.700 71.598 68.868 0.050 0.000 1.123 160 T HN -0.137 nan 8.240 nan 0.000 0.512 161 P HA 0.019 nan 4.420 nan 0.000 0.221 161 P C 1.002 178.330 177.300 0.045 0.000 1.145 161 P CA 0.890 64.016 63.100 0.043 0.000 0.795 161 P CB -0.154 31.568 31.700 0.037 0.000 0.775 162 M N -2.111 117.516 119.600 0.045 0.000 2.541 162 M HA 0.041 4.521 4.480 0.001 0.000 0.252 162 M C 0.355 176.686 176.300 0.051 0.000 1.125 162 M CA 0.494 55.821 55.300 0.044 0.000 1.091 162 M CB -0.999 31.625 32.600 0.040 0.000 1.420 162 M HN -0.134 nan 8.290 nan 0.000 0.486 163 N N -0.703 118.031 118.700 0.058 0.000 2.483 163 N HA 0.405 5.145 4.740 0.001 0.000 0.269 163 N C -1.040 174.513 175.510 0.072 0.000 1.209 163 N CA -0.367 52.723 53.050 0.067 0.000 0.969 163 N CB 1.276 39.808 38.487 0.075 0.000 1.173 163 N HN -0.172 nan 8.380 nan 0.000 0.475 164 V N 1.050 121.012 119.914 0.080 0.000 2.357 164 V HA 0.536 4.656 4.120 0.001 0.000 0.284 164 V C -0.167 175.980 176.094 0.088 0.000 1.018 164 V CA -0.963 61.390 62.300 0.088 0.000 0.841 164 V CB 0.974 32.850 31.823 0.087 0.000 0.991 164 V HN 0.790 nan 8.190 nan 0.000 0.437 165 A N 3.653 126.519 122.820 0.077 0.000 2.350 165 A HA 0.519 4.840 4.320 0.001 0.000 0.293 165 A C 0.607 178.146 177.584 -0.074 0.000 1.231 165 A CA -0.294 51.737 52.037 -0.009 0.000 0.883 165 A CB -0.069 18.920 19.000 -0.018 0.000 1.133 165 A HN 0.930 nan 8.150 nan 0.000 0.533 166 D N 0.681 121.013 120.400 -0.113 0.000 2.469 166 D HA 0.151 4.791 4.640 0.001 0.000 0.213 166 D C -0.439 175.626 176.300 -0.392 0.000 1.135 166 D CA 0.305 54.237 54.000 -0.113 0.000 0.834 166 D CB -0.157 40.659 40.800 0.026 0.000 1.009 166 D HN 0.493 nan 8.370 nan 0.000 0.507 167 Y N -0.664 119.293 120.300 -0.571 0.000 2.576 167 Y HA 0.592 5.142 4.550 0.001 0.000 0.346 167 Y C -0.891 174.550 175.900 -0.765 0.000 1.018 167 Y CA -1.312 56.549 58.100 -0.399 0.000 1.050 167 Y CB 1.975 40.398 38.460 -0.062 0.000 1.280 167 Y HN -0.334 nan 8.280 nan 0.000 0.474 168 F N 0.306 120.498 119.950 0.403 0.000 2.601 168 F HA 0.689 5.216 4.527 0.001 0.000 0.309 168 F C -0.510 175.496 175.800 0.344 0.000 1.089 168 F CA -0.849 57.328 58.000 0.294 0.000 0.940 168 F CB 2.422 41.490 39.000 0.114 0.000 1.273 168 F HN 0.376 nan 8.300 nan 0.000 0.450 169 S N 0.393 116.374 115.700 0.469 0.000 2.579 169 S HA 0.792 5.262 4.470 0.001 0.000 0.272 169 S C -1.968 172.782 174.600 0.249 0.000 1.141 169 S CA -0.902 57.538 58.200 0.400 0.000 0.843 169 S CB 1.761 65.287 63.200 0.543 0.000 1.122 169 S HN 0.803 nan 8.310 nan 0.000 0.468 170 V N 2.060 122.141 119.914 0.278 0.000 2.417 170 V HA 0.528 4.648 4.120 0.001 0.000 0.291 170 V C -0.574 175.636 176.094 0.193 0.000 1.024 170 V CA -0.434 61.993 62.300 0.212 0.000 0.861 170 V CB 0.635 32.640 31.823 0.303 0.000 0.985 170 V HN 1.029 nan 8.190 nan 0.000 0.436 171 N N 4.933 123.643 118.700 0.017 0.000 2.716 171 N HA -0.242 4.498 4.740 0.001 0.000 0.250 171 N C 0.738 176.212 175.510 -0.059 0.000 1.033 171 N CA 1.557 54.483 53.050 -0.206 0.000 0.727 171 N CB -1.364 36.651 38.487 -0.786 0.000 0.950 171 N HN 1.876 nan 8.380 nan 0.000 0.541 172 A N -2.744 120.228 122.820 0.252 0.000 2.861 172 A HA -0.292 4.028 4.320 0.001 0.000 0.261 172 A C 0.206 177.880 177.584 0.149 0.000 1.351 172 A CA 1.683 53.910 52.037 0.318 0.000 0.904 172 A CB -0.838 18.248 19.000 0.143 0.000 1.076 172 A HN 0.327 nan 8.150 nan 0.000 0.729 173 K N 0.005 120.554 120.400 0.249 0.000 2.371 173 K HA 0.633 4.953 4.320 0.001 0.000 0.251 173 K C -0.424 176.324 176.600 0.247 0.000 0.934 173 K CA -0.014 56.396 56.287 0.205 0.000 0.798 173 K CB 1.890 34.560 32.500 0.283 0.000 1.204 173 K HN 0.443 nan 8.250 nan 0.000 0.427 174 S N 2.420 118.227 115.700 0.178 0.000 2.451 174 S HA 0.384 4.854 4.470 0.001 0.000 0.301 174 S C -0.452 174.294 174.600 0.243 0.000 1.116 174 S CA -0.707 57.646 58.200 0.255 0.000 1.093 174 S CB 0.188 63.543 63.200 0.259 0.000 1.017 174 S HN 0.439 nan 8.310 nan 0.000 0.482 175 F N 7.158 127.204 119.950 0.160 0.000 2.629 175 F HA 0.262 4.789 4.527 0.001 0.000 0.377 175 F C -1.304 174.537 175.800 0.069 0.000 1.101 175 F CA -1.241 56.832 58.000 0.122 0.000 1.301 175 F CB 0.894 39.914 39.000 0.032 0.000 1.062 175 F HN 0.494 nan 8.300 nan 0.000 0.583 176 P HA 0.004 nan 4.420 nan 0.000 0.257 176 P C 0.958 178.129 177.300 -0.215 0.000 1.281 176 P CA 0.747 63.194 63.100 -1.089 0.000 0.826 176 P CB 0.043 31.243 31.700 -0.834 0.000 1.237 177 L N -0.266 120.897 121.223 -0.101 0.000 2.599 177 L HA 0.057 4.398 4.340 0.001 0.000 0.230 177 L C 1.455 178.244 176.870 -0.135 0.000 1.141 177 L CA 0.299 55.087 54.840 -0.086 0.000 0.877 177 L CB -0.993 41.031 42.059 -0.059 0.000 1.009 177 L HN 0.073 nan 8.230 nan 0.000 0.447 178 T N -2.072 112.468 114.554 -0.024 0.000 2.667 178 T HA 0.163 4.513 4.350 0.001 0.000 0.305 178 T C 0.218 174.528 174.700 -0.651 0.000 1.022 178 T CA -0.482 61.449 62.100 -0.281 0.000 0.995 178 T CB 1.030 70.049 68.868 0.252 0.000 1.026 178 T HN -0.026 nan 8.240 nan 0.000 0.527 179 Q N 0.849 120.007 119.800 -1.071 0.000 2.413 179 Q HA 0.451 4.792 4.340 0.001 0.000 0.276 179 Q C -2.646 173.198 176.000 -0.261 0.000 1.099 179 Q CA -2.299 52.967 55.803 -0.896 0.000 0.814 179 Q CB 2.196 30.408 28.738 -0.876 0.000 1.379 179 Q HN 0.532 nan 8.270 nan 0.000 0.436 180 P HA 0.073 nan 4.420 nan 0.000 0.272 180 P C -0.507 177.098 177.300 0.508 0.000 1.223 180 P CA -0.547 62.745 63.100 0.321 0.000 0.784 180 P CB 0.677 32.510 31.700 0.221 0.000 0.923 181 L N 3.639 125.139 121.223 0.462 0.000 2.288 181 L HA 0.302 4.643 4.340 0.001 0.000 0.283 181 L C 0.263 177.241 176.870 0.181 0.000 1.072 181 L CA -0.288 54.730 54.840 0.298 0.000 0.862 181 L CB -0.439 41.638 42.059 0.030 0.000 1.245 181 L HN 0.221 nan 8.230 nan 0.000 0.432 182 R N 4.306 124.911 120.500 0.174 0.000 2.265 182 R HA 0.633 4.974 4.340 0.001 0.000 0.314 182 R C -0.579 175.715 176.300 -0.009 0.000 1.053 182 R CA -0.400 55.722 56.100 0.038 0.000 0.931 182 R CB 1.305 31.559 30.300 -0.076 0.000 1.024 182 R HN 0.599 nan 8.270 nan 0.000 0.457 183 V N -0.463 119.383 119.914 -0.114 0.000 3.141 183 V HA 0.672 4.792 4.120 0.001 0.000 0.312 183 V C -0.825 175.164 176.094 -0.176 0.000 1.157 183 V CA -1.208 60.978 62.300 -0.190 0.000 1.041 183 V CB 2.181 33.779 31.823 -0.376 0.000 1.071 183 V HN 0.787 nan 8.190 nan 0.000 0.441 184 K N 0.611 120.944 120.400 -0.112 0.000 2.328 184 K HA 0.572 4.893 4.320 0.001 0.000 0.246 184 K C -0.624 176.018 176.600 0.070 0.000 0.955 184 K CA -0.895 55.397 56.287 0.008 0.000 0.817 184 K CB 2.437 34.957 32.500 0.033 0.000 1.208 184 K HN 0.741 nan 8.250 nan 0.000 0.432 185 K N 0.632 121.178 120.400 0.243 0.000 2.511 185 K HA -0.010 4.310 4.320 0.001 0.000 0.280 185 K C 0.586 177.277 176.600 0.152 0.000 1.008 185 K CA 1.783 58.244 56.287 0.291 0.000 1.050 185 K CB -0.193 32.450 32.500 0.237 0.000 0.889 185 K HN 0.937 nan 8.250 nan 0.000 0.484 186 G N 3.118 112.005 108.800 0.144 0.000 2.232 186 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 186 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 186 G C -0.183 174.753 174.900 0.060 0.000 0.996 186 G CA 0.020 45.173 45.100 0.088 0.000 0.626 186 G HN 0.717 nan 8.290 nan 0.000 0.509 187 D N 0.337 120.762 120.400 0.041 0.000 2.449 187 D HA 0.389 5.029 4.640 0.001 0.000 0.236 187 D C 0.434 176.741 176.300 0.011 0.000 1.149 187 D CA 0.570 54.573 54.000 0.006 0.000 0.878 187 D CB 1.553 42.328 40.800 -0.042 0.000 1.198 187 D HN 0.231 nan 8.370 nan 0.000 0.446 188 V N 2.942 122.858 119.914 0.004 0.000 2.349 188 V HA 0.205 4.326 4.120 0.001 0.000 0.284 188 V C 0.056 176.141 176.094 -0.015 0.000 1.014 188 V CA -0.780 61.523 62.300 0.005 0.000 0.826 188 V CB 1.705 33.538 31.823 0.016 0.000 1.009 188 V HN 0.208 nan 8.190 nan 0.000 0.431 189 V N 4.884 124.779 119.914 -0.033 0.000 2.370 189 V HA 0.411 4.532 4.120 0.001 0.000 0.283 189 V C 0.169 176.229 176.094 -0.057 0.000 1.023 189 V CA -0.824 61.445 62.300 -0.053 0.000 0.857 189 V CB 1.589 33.364 31.823 -0.080 0.000 0.985 189 V HN 0.837 nan 8.190 nan 0.000 0.443 190 K N 5.460 125.823 120.400 -0.062 0.000 2.248 190 K HA 0.618 4.938 4.320 0.001 0.000 0.281 190 K C -1.085 175.435 176.600 -0.133 0.000 1.054 190 K CA -0.423 55.813 56.287 -0.085 0.000 0.903 190 K CB 0.732 33.187 32.500 -0.074 0.000 1.077 190 K HN 0.644 nan 8.250 nan 0.000 0.474 191 I N 4.838 125.286 120.570 -0.203 0.000 2.406 191 I HA 0.345 4.516 4.170 0.001 0.000 0.290 191 I C -0.250 175.581 176.117 -0.478 0.000 0.999 191 I CA -0.865 60.225 61.300 -0.351 0.000 1.124 191 I CB 1.842 39.570 38.000 -0.452 0.000 1.289 191 I HN 0.465 nan 8.210 nan 0.000 0.441 192 R N 5.890 126.170 120.500 -0.366 0.000 2.288 192 R HA 0.483 4.823 4.340 0.001 0.000 0.326 192 R C -1.394 174.754 176.300 -0.254 0.000 0.959 192 R CA -0.588 55.318 56.100 -0.323 0.000 0.834 192 R CB 0.990 31.197 30.300 -0.156 0.000 1.157 192 R HN 0.305 nan 8.270 nan 0.000 0.470 193 F N 3.087 122.978 119.950 -0.098 0.000 2.394 193 F HA 0.406 4.933 4.527 0.001 0.000 0.340 193 F C 0.126 175.788 175.800 -0.230 0.000 1.105 193 F CA -0.543 57.440 58.000 -0.029 0.000 1.124 193 F CB 0.647 39.665 39.000 0.029 0.000 1.145 193 F HN 0.295 nan 8.300 nan 0.000 0.505 194 F N 0.367 120.278 119.950 -0.066 0.000 2.529 194 F HA 0.509 5.037 4.527 0.001 0.000 0.320 194 F C 0.615 176.146 175.800 -0.448 0.000 1.118 194 F CA -1.222 56.548 58.000 -0.383 0.000 0.915 194 F CB 1.980 40.611 39.000 -0.615 0.000 1.161 194 F HN 0.585 nan 8.300 nan 0.000 0.445 195 G N 1.321 109.936 108.800 -0.309 0.000 3.064 195 G HA2 0.413 4.373 3.960 0.001 0.000 0.286 195 G HA3 0.413 4.373 3.960 0.001 0.000 0.286 195 G C 0.559 175.119 174.900 -0.567 0.000 0.834 195 G CA 0.118 45.049 45.100 -0.282 0.000 1.856 195 G HN 0.885 nan 8.290 nan 0.000 0.559 196 A N 1.884 124.238 122.820 -0.777 0.000 1.935 196 A HA 0.438 4.758 4.320 0.001 0.000 0.214 196 A C 1.730 178.917 177.584 -0.661 0.000 1.178 196 A CA 1.308 52.676 52.037 -1.115 0.000 0.640 196 A CB -0.170 17.775 19.000 -1.759 0.000 0.825 196 A HN 0.703 nan 8.150 nan 0.000 0.447 197 G N -2.038 106.468 108.800 -0.490 0.000 2.574 197 G HA2 0.409 4.369 3.960 0.001 0.000 0.248 197 G HA3 0.409 4.369 3.960 0.001 0.000 0.248 197 G C 0.832 175.665 174.900 -0.111 0.000 1.422 197 G CA 0.179 45.120 45.100 -0.266 0.000 1.051 197 G HN 0.533 nan 8.290 nan 0.000 0.560 198 G N -1.150 107.609 108.800 -0.067 0.000 3.042 198 G HA2 0.449 4.410 3.960 0.001 0.000 0.212 198 G HA3 0.449 4.410 3.960 0.001 0.000 0.212 198 G C 0.661 175.566 174.900 0.008 0.000 1.166 198 G CA 0.660 45.750 45.100 -0.017 0.000 0.767 198 G HN 0.818 nan 8.290 nan 0.000 0.546 199 G N -0.331 108.482 108.800 0.021 0.000 2.511 199 G HA2 0.573 4.534 3.960 0.001 0.000 0.316 199 G HA3 0.573 4.534 3.960 0.001 0.000 0.316 199 G C -0.806 174.025 174.900 -0.115 0.000 1.210 199 G CA -0.827 44.246 45.100 -0.044 0.000 0.969 199 G HN 0.151 nan 8.290 nan 0.000 0.492 200 I N 0.405 120.863 120.570 -0.186 0.000 2.412 200 I HA 0.347 4.518 4.170 0.001 0.000 0.296 200 I C -0.619 175.299 176.117 -0.333 0.000 0.987 200 I CA -0.723 60.486 61.300 -0.151 0.000 1.180 200 I CB 1.758 39.716 38.000 -0.070 0.000 1.340 200 I HN 0.354 nan 8.210 nan 0.000 0.455 201 H N 4.756 123.855 119.070 0.047 0.000 2.689 201 H HA 0.501 5.057 4.556 0.001 0.000 0.346 201 H C -0.862 174.432 175.328 -0.056 0.000 1.037 201 H CA -0.825 55.251 56.048 0.046 0.000 1.234 201 H CB 2.179 31.963 29.762 0.036 0.000 1.572 201 H HN 0.637 nan 8.280 nan 0.000 0.524 202 A N 5.136 127.984 122.820 0.046 0.000 2.540 202 A HA 0.330 4.651 4.320 0.001 0.000 0.340 202 A C 0.057 177.642 177.584 0.001 0.000 1.424 202 A CA -0.719 51.302 52.037 -0.026 0.000 0.940 202 A CB -0.131 18.848 19.000 -0.035 0.000 1.149 202 A HN 0.433 nan 8.150 nan 0.000 0.505 203 M N 2.842 122.371 119.600 -0.118 0.000 2.143 203 M HA 0.206 4.686 4.480 0.001 0.000 0.348 203 M C -0.312 176.043 176.300 0.092 0.000 1.375 203 M CA 0.020 55.267 55.300 -0.089 0.000 1.124 203 M CB -0.038 32.239 32.600 -0.538 0.000 1.669 203 M HN 0.714 nan 8.290 nan 0.000 0.469 204 H N 1.950 121.060 119.070 0.066 0.000 2.589 204 H HA 0.529 5.085 4.556 0.001 0.000 0.335 204 H C -0.890 174.488 175.328 0.083 0.000 1.019 204 H CA -0.854 55.211 56.048 0.029 0.000 1.213 204 H CB 1.099 30.855 29.762 -0.009 0.000 1.472 204 H HN 0.652 nan 8.280 nan 0.000 0.508 205 S N 4.880 120.264 115.700 -0.526 0.000 2.422 205 S HA 0.290 4.761 4.470 0.001 0.000 0.298 205 S C -0.186 174.069 174.600 -0.575 0.000 1.118 205 S CA -0.885 56.849 58.200 -0.777 0.000 1.083 205 S CB 0.166 62.789 63.200 -0.961 0.000 0.971 205 S HN 0.725 nan 8.310 nan 0.000 0.478 206 H N 1.390 120.185 119.070 -0.459 0.000 2.771 206 H HA 0.321 4.878 4.556 0.001 0.000 0.364 206 H C 1.624 176.773 175.328 -0.298 0.000 1.133 206 H CA 0.639 56.571 56.048 -0.192 0.000 1.423 206 H CB 0.725 30.602 29.762 0.193 0.000 1.425 206 H HN 1.102 nan 8.280 nan 0.000 0.606 207 G N 1.654 110.150 108.800 -0.506 0.000 2.212 207 G HA2 -0.262 3.698 3.960 0.001 0.000 0.266 207 G HA3 -0.262 3.698 3.960 0.001 0.000 0.266 207 G C -0.347 173.862 174.900 -1.151 0.000 0.978 207 G CA 0.702 44.962 45.100 -1.399 0.000 0.632 207 G HN 0.842 nan 8.290 nan 0.000 0.537 208 H N -0.360 118.458 119.070 -0.420 0.000 3.046 208 H HA 0.556 5.113 4.556 0.001 0.000 0.363 208 H C -1.215 174.001 175.328 -0.188 0.000 1.203 208 H CA -0.878 55.012 56.048 -0.263 0.000 1.169 208 H CB 1.231 30.860 29.762 -0.221 0.000 1.851 208 H HN 0.104 nan 8.280 nan 0.000 0.546 209 D N 1.565 121.968 120.400 0.006 0.000 2.253 209 D HA 0.304 4.944 4.640 0.001 0.000 0.249 209 D C -0.098 176.271 176.300 0.115 0.000 1.049 209 D CA -0.262 53.766 54.000 0.046 0.000 0.929 209 D CB 1.394 42.200 40.800 0.010 0.000 1.176 209 D HN 0.353 nan 8.370 nan 0.000 0.437 210 M N 1.405 121.084 119.600 0.131 0.000 2.268 210 M HA 0.235 4.716 4.480 0.001 0.000 0.344 210 M C -0.577 175.782 176.300 0.098 0.000 1.106 210 M CA -1.044 54.319 55.300 0.104 0.000 1.010 210 M CB 1.887 34.546 32.600 0.098 0.000 1.649 210 M HN 0.086 nan 8.290 nan 0.000 0.443 211 L N 5.064 126.283 121.223 -0.007 0.000 2.261 211 L HA 0.357 4.698 4.340 0.001 0.000 0.289 211 L C -0.786 175.935 176.870 -0.248 0.000 1.059 211 L CA -0.226 54.442 54.840 -0.287 0.000 0.816 211 L CB 0.829 42.679 42.059 -0.349 0.000 1.191 211 L HN 0.453 nan 8.230 nan 0.000 0.431 212 V N 5.304 124.970 119.914 -0.413 0.000 2.405 212 V HA 0.198 4.318 4.120 0.001 0.000 0.264 212 V C 1.263 177.183 176.094 -0.291 0.000 1.048 212 V CA 0.570 62.638 62.300 -0.386 0.000 0.966 212 V CB 0.389 31.721 31.823 -0.817 0.000 1.015 212 V HN 0.978 nan 8.190 nan 0.000 0.477 213 T N 0.691 115.191 114.554 -0.090 0.000 2.978 213 T HA 0.219 4.569 4.350 0.001 0.000 0.248 213 T C 0.422 175.013 174.700 -0.181 0.000 1.018 213 T CA 0.200 62.244 62.100 -0.094 0.000 1.026 213 T CB 0.145 69.026 68.868 0.023 0.000 1.032 213 T HN 0.616 nan 8.240 nan 0.000 0.485 214 H N 0.473 119.526 119.070 -0.027 0.000 2.806 214 H HA 0.762 5.318 4.556 0.001 0.000 0.367 214 H C -1.137 174.164 175.328 -0.045 0.000 1.136 214 H CA -0.973 55.058 56.048 -0.028 0.000 1.178 214 H CB 1.914 31.645 29.762 -0.053 0.000 1.718 214 H HN 0.088 nan 8.280 nan 0.000 0.540 215 K N 1.650 122.065 120.400 0.026 0.000 2.413 215 K HA 0.311 4.631 4.320 0.001 0.000 0.257 215 K C -0.798 175.719 176.600 -0.139 0.000 0.946 215 K CA -0.589 55.592 56.287 -0.177 0.000 0.823 215 K CB 0.564 33.012 32.500 -0.087 0.000 1.109 215 K HN 0.613 nan 8.250 nan 0.000 0.427 216 D N 3.984 124.238 120.400 -0.243 0.000 2.751 216 D HA -0.203 4.437 4.640 0.001 0.000 0.233 216 D C 0.722 177.009 176.300 -0.021 0.000 1.149 216 D CA 2.048 55.985 54.000 -0.106 0.000 0.682 216 D CB -1.293 39.504 40.800 -0.005 0.000 1.068 216 D HN 1.058 nan 8.370 nan 0.000 0.429 217 G N -1.661 107.116 108.800 -0.038 0.000 2.225 217 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 217 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 217 G C 0.275 175.265 174.900 0.150 0.000 0.988 217 G CA 0.375 45.480 45.100 0.008 0.000 0.625 217 G HN 0.492 nan 8.290 nan 0.000 0.527 218 L N 2.464 123.774 121.223 0.145 0.000 2.309 218 L HA 0.487 4.827 4.340 0.001 0.000 0.282 218 L C -1.860 175.047 176.870 0.062 0.000 1.036 218 L CA -2.385 52.539 54.840 0.141 0.000 0.806 218 L CB 1.815 43.922 42.059 0.080 0.000 1.220 218 L HN -0.076 nan 8.230 nan 0.000 0.429 219 P HA 0.126 nan 4.420 nan 0.000 0.276 219 P C -0.742 176.441 177.300 -0.196 0.000 1.235 219 P CA -0.194 62.652 63.100 -0.424 0.000 0.772 219 P CB 0.720 32.215 31.700 -0.343 0.000 0.871 220 L N 3.455 124.564 121.223 -0.190 0.000 2.410 220 L HA 0.078 4.419 4.340 0.001 0.000 0.273 220 L C 1.593 178.429 176.870 -0.056 0.000 1.152 220 L CA -0.153 54.650 54.840 -0.061 0.000 0.855 220 L CB 0.050 42.111 42.059 0.004 0.000 1.129 220 L HN 0.291 nan 8.230 nan 0.000 0.463 221 D N 0.467 120.856 120.400 -0.018 0.000 2.178 221 D HA -0.122 4.519 4.640 0.001 0.000 0.201 221 D C 0.932 177.231 176.300 -0.001 0.000 0.980 221 D CA 1.278 55.271 54.000 -0.011 0.000 0.842 221 D CB 0.305 41.106 40.800 0.002 0.000 0.948 221 D HN 0.377 nan 8.370 nan 0.000 0.472 222 S N 0.952 116.666 115.700 0.023 0.000 2.269 222 S HA 0.299 4.769 4.470 0.001 0.000 0.194 222 S C -2.595 172.059 174.600 0.091 0.000 1.547 222 S CA -1.489 56.737 58.200 0.044 0.000 1.186 222 S CB 0.609 63.839 63.200 0.050 0.000 1.069 222 S HN -0.150 nan 8.310 nan 0.000 0.473 223 P HA 0.255 nan 4.420 nan 0.000 0.270 223 P C -1.103 176.211 177.300 0.024 0.000 1.223 223 P CA -0.058 63.023 63.100 -0.032 0.000 0.785 223 P CB 0.170 31.779 31.700 -0.152 0.000 0.923 224 Y N -2.097 118.124 120.300 -0.131 0.000 2.544 224 Y HA 0.591 5.142 4.550 0.001 0.000 0.342 224 Y C -1.107 174.704 175.900 -0.148 0.000 1.062 224 Y CA -1.657 56.376 58.100 -0.111 0.000 1.023 224 Y CB 0.499 38.950 38.460 -0.016 0.000 1.308 224 Y HN 0.165 nan 8.280 nan 0.000 0.457 225 Y N 1.846 122.212 120.300 0.111 0.000 2.304 225 Y HA 0.665 5.215 4.550 0.001 0.000 0.327 225 Y C 0.361 176.329 175.900 0.112 0.000 1.209 225 Y CA 0.249 58.374 58.100 0.042 0.000 1.299 225 Y CB 1.444 39.928 38.460 0.039 0.000 1.249 225 Y HN 0.922 nan 8.280 nan 0.000 0.519 226 A N 1.352 124.305 122.820 0.222 0.000 2.549 226 A HA 0.465 4.785 4.320 0.001 0.000 0.297 226 A C -0.506 177.150 177.584 0.121 0.000 1.061 226 A CA -0.625 51.511 52.037 0.164 0.000 0.690 226 A CB 0.972 20.055 19.000 0.137 0.000 1.287 226 A HN 0.756 nan 8.150 nan 0.000 0.402 227 D N -0.281 120.178 120.400 0.098 0.000 2.389 227 D HA 0.195 4.836 4.640 0.001 0.000 0.206 227 D C 0.180 176.608 176.300 0.213 0.000 1.055 227 D CA 0.734 54.812 54.000 0.131 0.000 0.856 227 D CB 0.500 41.388 40.800 0.147 0.000 0.957 227 D HN 0.271 nan 8.370 nan 0.000 0.509 228 T N 0.245 114.852 114.554 0.088 0.000 2.937 228 T HA 0.503 4.853 4.350 0.001 0.000 0.297 228 T C -1.040 173.633 174.700 -0.043 0.000 0.991 228 T CA -0.669 61.448 62.100 0.027 0.000 0.990 228 T CB 2.295 71.103 68.868 -0.100 0.000 0.991 228 T HN -0.153 nan 8.240 nan 0.000 0.440 229 V N 4.218 124.063 119.914 -0.114 0.000 2.378 229 V HA 0.423 4.543 4.120 0.001 0.000 0.288 229 V C -0.293 175.618 176.094 -0.305 0.000 1.016 229 V CA -0.887 61.271 62.300 -0.237 0.000 0.840 229 V CB 1.507 33.163 31.823 -0.278 0.000 0.994 229 V HN 0.727 nan 8.190 nan 0.000 0.431 230 L N 7.337 128.397 121.223 -0.271 0.000 2.313 230 L HA 0.467 4.807 4.340 0.001 0.000 0.282 230 L C -0.260 176.497 176.870 -0.190 0.000 1.092 230 L CA 0.595 55.323 54.840 -0.187 0.000 0.831 230 L CB 1.083 43.071 42.059 -0.119 0.000 1.159 230 L HN 0.467 nan 8.230 nan 0.000 0.442 231 V N 4.987 124.857 119.914 -0.074 0.000 2.378 231 V HA 0.614 4.734 4.120 0.001 0.000 0.288 231 V C 0.100 176.258 176.094 0.106 0.000 1.016 231 V CA -0.321 62.021 62.300 0.070 0.000 0.840 231 V CB 1.298 33.145 31.823 0.041 0.000 0.994 231 V HN 0.912 nan 8.190 nan 0.000 0.431 232 S N 5.224 120.998 115.700 0.124 0.000 2.704 232 S HA 0.772 5.242 4.470 0.001 0.000 0.305 232 S C -3.041 171.598 174.600 0.065 0.000 1.107 232 S CA -2.098 56.154 58.200 0.086 0.000 0.993 232 S CB 1.979 65.227 63.200 0.080 0.000 1.110 232 S HN 0.442 nan 8.310 nan 0.000 0.534 233 P HA 0.255 nan 4.420 nan 0.000 0.261 233 P C 1.032 178.389 177.300 0.095 0.000 1.183 233 P CA 1.644 64.767 63.100 0.039 0.000 0.761 233 P CB 0.129 31.860 31.700 0.053 0.000 0.785 234 G N 2.201 111.049 108.800 0.080 0.000 2.268 234 G HA2 -0.229 3.731 3.960 0.001 0.000 0.240 234 G HA3 -0.229 3.731 3.960 0.001 0.000 0.240 234 G C 0.138 175.050 174.900 0.020 0.000 1.010 234 G CA -0.297 44.946 45.100 0.238 0.000 0.618 234 G HN 0.543 nan 8.290 nan 0.000 0.516 235 E N 0.452 120.635 120.200 -0.028 0.000 2.373 235 E HA 0.617 4.968 4.350 0.001 0.000 0.263 235 E C 0.229 176.685 176.600 -0.240 0.000 1.073 235 E CA -0.146 56.207 56.400 -0.078 0.000 0.894 235 E CB 0.567 30.287 29.700 0.033 0.000 1.008 235 E HN 0.302 nan 8.360 nan 0.000 0.420 236 R N 0.978 121.277 120.500 -0.335 0.000 2.750 236 R HA 0.433 4.773 4.340 0.001 0.000 0.281 236 R C -1.492 174.534 176.300 -0.457 0.000 0.972 236 R CA -0.593 55.258 56.100 -0.415 0.000 0.912 236 R CB 1.086 31.025 30.300 -0.601 0.000 1.187 236 R HN 0.431 nan 8.270 nan 0.000 0.464 237 Y N 0.226 120.483 120.300 -0.071 0.000 2.391 237 Y HA 0.370 4.921 4.550 0.001 0.000 0.341 237 Y C -0.603 175.277 175.900 -0.034 0.000 0.965 237 Y CA -0.920 57.203 58.100 0.040 0.000 1.067 237 Y CB 2.113 40.685 38.460 0.188 0.000 1.199 237 Y HN 0.463 nan 8.280 nan 0.000 0.450 238 D N 2.572 123.015 120.400 0.071 0.000 2.168 238 D HA 0.553 5.194 4.640 0.001 0.000 0.246 238 D C -0.682 175.638 176.300 0.033 0.000 1.050 238 D CA -0.259 53.715 54.000 -0.044 0.000 0.857 238 D CB 1.866 42.596 40.800 -0.118 0.000 1.169 238 D HN 0.344 nan 8.370 nan 0.000 0.453 239 V N -1.111 118.768 119.914 -0.058 0.000 3.102 239 V HA 0.654 4.774 4.120 0.001 0.000 0.312 239 V C -1.015 175.050 176.094 -0.048 0.000 1.135 239 V CA -0.886 61.400 62.300 -0.025 0.000 1.022 239 V CB 2.283 34.133 31.823 0.045 0.000 1.056 239 V HN 0.305 nan 8.190 nan 0.000 0.436 240 I N 2.700 123.252 120.570 -0.030 0.000 2.433 240 I HA 0.559 4.729 4.170 0.001 0.000 0.292 240 I C -0.475 175.642 176.117 0.001 0.000 1.001 240 I CA -0.622 60.667 61.300 -0.019 0.000 1.119 240 I CB 1.660 39.657 38.000 -0.006 0.000 1.289 240 I HN 0.621 nan 8.210 nan 0.000 0.438 241 I N 5.079 125.640 120.570 -0.016 0.000 2.406 241 I HA 0.230 4.401 4.170 0.001 0.000 0.290 241 I C 0.095 176.218 176.117 0.009 0.000 0.999 241 I CA -0.771 60.519 61.300 -0.018 0.000 1.124 241 I CB 1.834 39.755 38.000 -0.131 0.000 1.289 241 I HN 0.383 nan 8.210 nan 0.000 0.441 242 E N 5.614 125.859 120.200 0.075 0.000 2.152 242 E HA 0.244 4.595 4.350 0.001 0.000 0.285 242 E C -0.124 176.576 176.600 0.167 0.000 1.043 242 E CA -0.331 56.128 56.400 0.098 0.000 0.839 242 E CB 1.679 31.443 29.700 0.106 0.000 1.069 242 E HN 0.613 nan 8.360 nan 0.000 0.399 243 A N 4.128 127.030 122.820 0.136 0.000 3.037 243 A HA 0.054 4.375 4.320 0.001 0.000 0.272 243 A C 0.367 178.191 177.584 0.400 0.000 1.723 243 A CA -0.424 51.763 52.037 0.249 0.000 1.413 243 A CB -0.498 18.490 19.000 -0.021 0.000 1.112 243 A HN 0.412 nan 8.150 nan 0.000 0.606 244 D N -0.473 120.137 120.400 0.349 0.000 2.462 244 D HA 0.048 4.688 4.640 0.001 0.000 0.221 244 D C -0.165 176.190 176.300 0.092 0.000 1.173 244 D CA -0.213 53.906 54.000 0.198 0.000 0.831 244 D CB -0.044 40.820 40.800 0.107 0.000 1.001 244 D HN 0.243 nan 8.370 nan 0.000 0.499 245 N N 1.103 119.848 118.700 0.074 0.000 2.750 245 N HA 0.274 5.014 4.740 0.001 0.000 0.253 245 N C -3.011 172.175 175.510 -0.540 0.000 1.408 245 N CA -1.613 51.330 53.050 -0.178 0.000 0.780 245 N CB 1.248 39.544 38.487 -0.318 0.000 1.191 245 N HN -0.184 nan 8.380 nan 0.000 0.511 246 P HA 0.324 nan 4.420 nan 0.000 0.264 246 P C 0.265 177.266 177.300 -0.498 0.000 1.193 246 P CA 0.328 62.776 63.100 -1.087 0.000 0.763 246 P CB 0.949 32.399 31.700 -0.416 0.000 0.810 247 G N 2.379 110.924 108.800 -0.424 0.000 2.335 247 G HA2 0.305 4.265 3.960 0.001 0.000 0.291 247 G HA3 0.305 4.265 3.960 0.001 0.000 0.291 247 G C -1.640 173.125 174.900 -0.225 0.000 1.261 247 G CA -0.837 44.044 45.100 -0.366 0.000 0.871 247 G HN 0.350 nan 8.290 nan 0.000 0.491 248 R N -0.265 119.960 120.500 -0.459 0.000 2.337 248 R HA 0.540 4.881 4.340 0.001 0.000 0.319 248 R C -1.623 174.475 176.300 -0.338 0.000 0.954 248 R CA -0.376 55.578 56.100 -0.243 0.000 0.840 248 R CB 1.244 31.361 30.300 -0.304 0.000 1.164 248 R HN 0.229 nan 8.270 nan 0.000 0.472 249 F N 3.277 123.351 119.950 0.206 0.000 2.445 249 F HA 0.379 4.906 4.527 0.001 0.000 0.348 249 F C 0.561 176.451 175.800 0.151 0.000 1.125 249 F CA -0.944 57.176 58.000 0.200 0.000 0.983 249 F CB 1.089 40.279 39.000 0.316 0.000 1.198 249 F HN 0.373 nan 8.300 nan 0.000 0.436 250 I N 4.292 124.946 120.570 0.140 0.000 2.892 250 I HA 0.136 4.306 4.170 0.001 0.000 0.287 250 I C -1.031 175.201 176.117 0.192 0.000 1.205 250 I CA 0.274 61.601 61.300 0.044 0.000 1.409 250 I CB 0.592 38.453 38.000 -0.231 0.000 1.367 250 I HN 0.606 nan 8.210 nan 0.000 0.597 251 F N 7.016 127.057 119.950 0.151 0.000 2.730 251 F HA 0.403 4.930 4.527 0.001 0.000 0.335 251 F C -1.095 174.846 175.800 0.234 0.000 1.212 251 F CA -0.773 57.324 58.000 0.162 0.000 1.016 251 F CB 0.723 39.821 39.000 0.163 0.000 1.290 251 F HN 0.731 nan 8.300 nan 0.000 0.495 252 H N 1.548 120.894 119.070 0.460 0.000 3.014 252 H HA 0.291 4.847 4.556 0.001 0.000 0.337 252 H C -1.823 173.660 175.328 0.258 0.000 1.320 252 H CA -1.141 55.056 56.048 0.247 0.000 1.128 252 H CB 1.076 30.912 29.762 0.124 0.000 1.862 252 H HN 0.295 nan 8.280 nan 0.000 0.536 253 D N 0.050 120.628 120.400 0.297 0.000 2.401 253 D HA -0.034 4.606 4.640 0.001 0.000 0.254 253 D C 0.366 176.860 176.300 0.324 0.000 1.192 253 D CA 0.378 54.535 54.000 0.262 0.000 0.885 253 D CB 0.415 41.413 40.800 0.331 0.000 1.147 253 D HN 0.715 nan 8.370 nan 0.000 0.478 254 H N 3.382 122.517 119.070 0.108 0.000 2.539 254 H HA 0.102 4.659 4.556 0.001 0.000 0.269 254 H C -0.135 175.193 175.328 -0.000 0.000 0.980 254 H CA 0.068 56.180 56.048 0.106 0.000 1.152 254 H CB 0.436 30.189 29.762 -0.014 0.000 1.407 254 H HN 0.130 nan 8.280 nan 0.000 0.564 255 V N 3.046 122.974 119.914 0.023 0.000 2.425 255 V HA -0.086 4.034 4.120 0.001 0.000 0.276 255 V C 0.925 176.894 176.094 -0.208 0.000 1.017 255 V CA 0.090 62.256 62.300 -0.222 0.000 1.062 255 V CB 0.781 32.197 31.823 -0.680 0.000 0.997 255 V HN 0.314 nan 8.190 nan 0.000 0.476 256 D N 3.111 123.435 120.400 -0.128 0.000 2.116 256 D HA -0.191 4.449 4.640 0.001 0.000 0.193 256 D C 2.232 178.472 176.300 -0.100 0.000 0.998 256 D CA 2.102 56.049 54.000 -0.089 0.000 0.836 256 D CB -0.230 40.530 40.800 -0.065 0.000 0.951 256 D HN 0.788 nan 8.370 nan 0.000 0.449 257 T N -2.641 111.824 114.554 -0.147 0.000 3.007 257 T HA -0.109 4.241 4.350 0.001 0.000 0.270 257 T C 1.516 176.109 174.700 -0.178 0.000 1.107 257 T CA 0.906 62.952 62.100 -0.091 0.000 1.118 257 T CB -0.547 68.299 68.868 -0.037 0.000 0.889 257 T HN 0.425 nan 8.240 nan 0.000 0.506 258 H N 0.779 119.540 119.070 -0.515 0.000 2.548 258 H HA 0.203 4.760 4.556 0.001 0.000 0.268 258 H C 1.432 176.592 175.328 -0.281 0.000 0.975 258 H CA 0.557 56.063 56.048 -0.903 0.000 1.195 258 H CB 0.290 29.673 29.762 -0.632 0.000 1.397 258 H HN 0.402 nan 8.280 nan 0.000 0.572 259 V N 0.824 120.758 119.914 0.034 0.000 3.095 259 V HA 0.186 4.306 4.120 0.001 0.000 0.388 259 V C 0.446 176.641 176.094 0.169 0.000 1.286 259 V CA -0.142 62.221 62.300 0.105 0.000 1.406 259 V CB -0.924 30.942 31.823 0.072 0.000 1.363 259 V HN 0.220 nan 8.190 nan 0.000 0.532 260 T N -2.183 112.478 114.554 0.179 0.000 2.887 260 T HA 0.891 5.242 4.350 0.001 0.000 0.292 260 T C -0.511 174.284 174.700 0.159 0.000 1.087 260 T CA -0.272 61.929 62.100 0.168 0.000 1.009 260 T CB 2.293 71.252 68.868 0.151 0.000 1.203 260 T HN 1.290 nan 8.240 nan 0.000 0.518 261 A N 0.008 122.814 122.820 -0.023 0.000 2.476 261 A HA 0.757 5.078 4.320 0.001 0.000 0.280 261 A C 0.822 178.048 177.584 -0.596 0.000 1.081 261 A CA -0.183 51.643 52.037 -0.351 0.000 0.753 261 A CB 0.220 19.214 19.000 -0.010 0.000 1.248 261 A HN 2.422 nan 8.150 nan 0.000 0.424 262 G N 1.163 109.269 108.800 -1.156 0.000 2.305 262 G HA2 0.146 4.106 3.960 0.001 0.000 0.287 262 G HA3 0.146 4.106 3.960 0.001 0.000 0.287 262 G C 1.660 176.474 174.900 -0.144 0.000 1.036 262 G CA 1.520 46.316 45.100 -0.506 0.000 0.887 262 G HN 2.870 nan 8.290 nan 0.000 0.505 263 G N -1.853 106.888 108.800 -0.098 0.000 2.199 263 G HA2 -0.230 3.730 3.960 0.001 0.000 0.254 263 G HA3 -0.230 3.730 3.960 0.001 0.000 0.254 263 G C 0.431 175.343 174.900 0.020 0.000 0.982 263 G CA 1.080 46.178 45.100 -0.003 0.000 0.632 263 G HN 1.016 nan 8.290 nan 0.000 0.529 264 K N 0.215 120.622 120.400 0.011 0.000 2.156 264 K HA 0.665 4.985 4.320 0.001 0.000 0.250 264 K C -0.669 175.990 176.600 0.099 0.000 0.955 264 K CA -0.819 55.500 56.287 0.053 0.000 0.855 264 K CB 1.953 34.478 32.500 0.041 0.000 1.101 264 K HN 0.461 nan 8.250 nan 0.000 0.434 265 H N 1.402 120.481 119.070 0.015 0.000 2.524 265 H HA 0.459 5.016 4.556 0.001 0.000 0.353 265 H C -2.176 173.168 175.328 0.028 0.000 1.136 265 H CA -1.408 54.649 56.048 0.015 0.000 1.193 265 H CB 1.271 31.025 29.762 -0.013 0.000 1.558 265 H HN 0.422 nan 8.280 nan 0.000 0.515 266 P HA 0.586 nan 4.420 nan 0.000 0.281 266 P C -0.607 176.612 177.300 -0.136 0.000 1.264 266 P CA -0.532 62.101 63.100 -0.778 0.000 0.824 266 P CB 1.811 33.107 31.700 -0.674 0.000 1.092 267 G N -2.323 106.449 108.800 -0.046 0.000 2.441 267 G HA2 0.593 4.553 3.960 0.001 0.000 0.294 267 G HA3 0.593 4.553 3.960 0.001 0.000 0.294 267 G C -0.608 174.416 174.900 0.206 0.000 1.393 267 G CA 0.533 45.738 45.100 0.175 0.000 0.796 267 G HN 0.905 nan 8.290 nan 0.000 0.494 268 G N -0.997 107.994 108.800 0.318 0.000 2.526 268 G HA2 0.195 4.155 3.960 0.001 0.000 0.250 268 G HA3 0.195 4.155 3.960 0.001 0.000 0.250 268 G C -3.153 171.952 174.900 0.341 0.000 1.289 268 G CA -0.076 45.240 45.100 0.360 0.000 0.947 268 G HN 0.928 nan 8.290 nan 0.000 0.517 269 P HA 0.524 nan 4.420 nan 0.000 0.260 269 P C -0.360 177.107 177.300 0.279 0.000 1.651 269 P CA 0.211 63.489 63.100 0.295 0.000 1.139 269 P CB -0.194 31.645 31.700 0.231 0.000 1.756 270 I N 1.437 122.187 120.570 0.299 0.000 2.499 270 I HA 0.424 4.594 4.170 0.001 0.000 0.288 270 I C 0.340 176.689 176.117 0.388 0.000 1.048 270 I CA -0.370 61.058 61.300 0.213 0.000 1.062 270 I CB 2.675 40.562 38.000 -0.190 0.000 1.238 270 I HN 0.103 nan 8.210 nan 0.000 0.426 271 T N 4.761 119.550 114.554 0.392 0.000 2.831 271 T HA 0.776 5.126 4.350 0.001 0.000 0.287 271 T C -1.453 173.537 174.700 0.484 0.000 1.070 271 T CA -0.439 62.015 62.100 0.589 0.000 1.010 271 T CB 1.943 71.189 68.868 0.630 0.000 1.264 271 T HN 0.220 nan 8.240 nan 0.000 0.532 272 V N 2.421 122.715 119.914 0.632 0.000 2.577 272 V HA 0.483 4.604 4.120 0.001 0.000 0.303 272 V C -0.263 176.112 176.094 0.469 0.000 1.042 272 V CA -0.833 61.770 62.300 0.505 0.000 0.872 272 V CB 1.667 33.815 31.823 0.543 0.000 0.998 272 V HN 0.788 nan 8.190 nan 0.000 0.423 273 I N 4.153 124.970 120.570 0.411 0.000 2.406 273 I HA 0.197 4.367 4.170 0.001 0.000 0.293 273 I C 0.448 176.756 176.117 0.319 0.000 1.101 273 I CA 0.351 61.840 61.300 0.314 0.000 1.334 273 I CB 0.202 38.366 38.000 0.274 0.000 1.421 273 I HN 0.646 nan 8.210 nan 0.000 0.513 274 E N 6.188 126.523 120.200 0.224 0.000 2.113 274 E HA 0.295 4.646 4.350 0.001 0.000 0.273 274 E C -1.270 175.414 176.600 0.140 0.000 0.924 274 E CA -0.701 55.812 56.400 0.190 0.000 0.764 274 E CB 1.294 31.084 29.700 0.151 0.000 1.104 274 E HN 0.340 nan 8.360 nan 0.000 0.406 275 Y N 1.788 122.123 120.300 0.058 0.000 2.304 275 Y HA 0.043 4.593 4.550 0.001 0.000 0.328 275 Y C 0.643 176.547 175.900 0.007 0.000 1.123 275 Y CA -0.488 57.643 58.100 0.053 0.000 1.218 275 Y CB 0.590 39.096 38.460 0.077 0.000 1.207 275 Y HN 0.411 nan 8.280 nan 0.000 0.495 276 D N 1.799 122.279 120.400 0.134 0.000 2.525 276 D HA 0.203 4.844 4.640 0.001 0.000 0.235 276 D C 1.207 177.554 176.300 0.080 0.000 1.137 276 D CA 1.774 55.815 54.000 0.069 0.000 0.868 276 D CB 0.788 41.615 40.800 0.046 0.000 1.180 276 D HN 0.877 nan 8.370 nan 0.000 0.465 277 G N 0.997 109.817 108.800 0.033 0.000 2.195 277 G HA2 -0.266 3.694 3.960 0.001 0.000 0.246 277 G HA3 -0.266 3.694 3.960 0.001 0.000 0.246 277 G C 0.347 175.246 174.900 -0.003 0.000 0.984 277 G CA 0.112 45.222 45.100 0.017 0.000 0.633 277 G HN 0.526 nan 8.290 nan 0.000 0.525 278 V N 2.861 122.771 119.914 -0.006 0.000 2.470 278 V HA 0.384 4.504 4.120 0.001 0.000 0.276 278 V C -1.162 174.882 176.094 -0.083 0.000 1.040 278 V CA -1.068 61.200 62.300 -0.052 0.000 1.008 278 V CB 0.895 32.676 31.823 -0.070 0.000 0.990 278 V HN 0.218 nan 8.190 nan 0.000 0.477 279 P HA 0.095 nan 4.420 nan 0.000 0.264 279 P C -0.488 176.714 177.300 -0.163 0.000 1.193 279 P CA -0.033 63.005 63.100 -0.103 0.000 0.763 279 P CB 0.332 31.979 31.700 -0.090 0.000 0.810 280 V N 4.476 124.301 119.914 -0.148 0.000 2.455 280 V HA 0.065 4.186 4.120 0.001 0.000 0.273 280 V C 0.665 176.610 176.094 -0.248 0.000 1.045 280 V CA -0.101 62.089 62.300 -0.182 0.000 0.976 280 V CB 0.372 32.163 31.823 -0.053 0.000 0.993 280 V HN 0.545 nan 8.190 nan 0.000 0.475 281 D N 3.303 123.430 120.400 -0.455 0.000 2.339 281 D HA 0.024 4.665 4.640 0.001 0.000 0.245 281 D C 0.866 176.821 176.300 -0.575 0.000 1.115 281 D CA -0.074 53.499 54.000 -0.712 0.000 0.917 281 D CB 1.614 41.465 40.800 -1.581 0.000 1.192 281 D HN 0.723 nan 8.370 nan 0.000 0.428 282 D N 1.271 121.393 120.400 -0.464 0.000 2.149 282 D HA -0.173 4.467 4.640 0.001 0.000 0.198 282 D C 1.617 177.865 176.300 -0.086 0.000 0.990 282 D CA 1.285 55.173 54.000 -0.186 0.000 0.839 282 D CB 0.045 40.816 40.800 -0.048 0.000 0.948 282 D HN 0.635 nan 8.370 nan 0.000 0.460 283 W N -0.622 120.729 121.300 0.085 0.000 3.290 283 W HA 0.151 4.811 4.660 0.001 0.000 0.287 283 W C -0.163 176.433 176.519 0.128 0.000 1.288 283 W CA -0.915 56.478 57.345 0.080 0.000 1.725 283 W CB -1.380 28.114 29.460 0.057 0.000 1.103 283 W HN -0.123 nan 8.180 nan 0.000 0.670 284 Y N 2.842 123.077 120.300 -0.107 0.000 2.632 284 Y HA 0.064 4.614 4.550 0.001 0.000 0.329 284 Y C 1.471 177.439 175.900 0.114 0.000 1.174 284 Y CA -0.295 57.812 58.100 0.011 0.000 1.469 284 Y CB 1.074 39.444 38.460 -0.151 0.000 1.242 284 Y HN -0.154 nan 8.280 nan 0.000 0.540 285 V N 8.077 127.866 119.914 -0.209 0.000 2.469 285 V HA -0.232 3.889 4.120 0.001 0.000 0.251 285 V C 0.938 176.820 176.094 -0.354 0.000 1.064 285 V CA 1.965 64.107 62.300 -0.262 0.000 1.066 285 V CB -0.353 31.343 31.823 -0.212 0.000 0.667 285 V HN 0.861 nan 8.190 nan 0.000 0.461 286 W N 1.184 121.862 121.300 -1.036 0.000 3.015 286 W HA 0.387 5.048 4.660 0.001 0.000 0.429 286 W C 0.873 177.143 176.519 -0.416 0.000 0.976 286 W CA -1.259 55.684 57.345 -0.669 0.000 2.086 286 W CB -0.492 28.670 29.460 -0.497 0.000 1.125 286 W HN 0.190 nan 8.180 nan 0.000 0.721 287 K N 1.660 121.994 120.400 -0.110 0.000 2.448 287 K HA -0.048 4.272 4.320 0.001 0.000 0.278 287 K C 0.537 177.156 176.600 0.033 0.000 1.009 287 K CA 0.678 57.012 56.287 0.078 0.000 0.995 287 K CB 0.380 32.919 32.500 0.065 0.000 0.917 287 K HN 0.057 nan 8.250 nan 0.000 0.481 288 D N 0.891 121.310 120.400 0.031 0.000 2.945 288 D HA -0.174 4.466 4.640 0.001 0.000 0.225 288 D C -0.484 175.801 176.300 -0.026 0.000 1.158 288 D CA 0.953 54.953 54.000 0.001 0.000 0.805 288 D CB -0.748 40.052 40.800 -0.001 0.000 1.098 288 D HN 0.525 nan 8.370 nan 0.000 0.426 289 K N 1.680 122.050 120.400 -0.050 0.000 2.489 289 K HA 0.021 4.341 4.320 0.001 0.000 0.278 289 K C -0.216 176.323 176.600 -0.100 0.000 1.000 289 K CA -0.009 56.190 56.287 -0.146 0.000 1.012 289 K CB 0.540 32.850 32.500 -0.317 0.000 0.903 289 K HN -0.105 nan 8.250 nan 0.000 0.485 290 D N 3.894 124.223 120.400 -0.118 0.000 2.383 290 D HA -0.019 4.622 4.640 0.001 0.000 0.245 290 D C -1.193 175.058 176.300 -0.082 0.000 1.263 290 D CA -0.137 53.816 54.000 -0.079 0.000 0.936 290 D CB -0.396 40.349 40.800 -0.091 0.000 1.053 290 D HN 0.410 nan 8.370 nan 0.000 0.507 291 Y N 3.072 123.273 120.300 -0.165 0.000 2.335 291 Y HA 0.309 4.859 4.550 0.001 0.000 0.331 291 Y C -0.527 175.297 175.900 -0.127 0.000 1.094 291 Y CA -0.858 57.136 58.100 -0.176 0.000 1.253 291 Y CB 0.949 39.336 38.460 -0.123 0.000 1.203 291 Y HN 0.208 nan 8.280 nan 0.000 0.508 292 D N 8.504 128.506 120.400 -0.663 0.000 2.460 292 D HA 0.315 4.956 4.640 0.001 0.000 0.232 292 D C -2.149 173.602 176.300 -0.914 0.000 1.079 292 D CA -2.640 51.003 54.000 -0.595 0.000 0.864 292 D CB 1.635 42.278 40.800 -0.263 0.000 1.048 292 D HN 0.354 nan 8.370 nan 0.000 0.523 293 P HA -0.015 nan 4.420 nan 0.000 0.234 293 P C 0.422 177.575 177.300 -0.244 0.000 1.167 293 P CA 0.460 63.200 63.100 -0.600 0.000 0.763 293 P CB 0.394 31.938 31.700 -0.260 0.000 0.835 294 N N -1.232 117.274 118.700 -0.324 0.000 2.234 294 N HA 0.075 4.815 4.740 0.001 0.000 0.227 294 N C 0.786 175.954 175.510 -0.570 0.000 1.151 294 N CA -0.479 52.307 53.050 -0.440 0.000 0.865 294 N CB -0.770 37.290 38.487 -0.710 0.000 1.066 294 N HN -0.159 nan 8.380 nan 0.000 0.515 295 F N 0.170 119.835 119.950 -0.475 0.000 2.250 295 F HA 0.012 4.539 4.527 0.001 0.000 0.301 295 F C 0.400 175.939 175.800 -0.435 0.000 1.077 295 F CA 1.311 59.034 58.000 -0.463 0.000 1.348 295 F CB 0.025 38.686 39.000 -0.566 0.000 1.040 295 F HN 0.015 nan 8.300 nan 0.000 0.509 296 F N -1.507 118.423 119.950 -0.033 0.000 2.684 296 F HA 0.234 4.761 4.527 0.001 0.000 0.298 296 F C 0.064 175.881 175.800 0.029 0.000 1.120 296 F CA -0.500 57.475 58.000 -0.042 0.000 1.332 296 F CB -1.119 37.922 39.000 0.069 0.000 0.986 296 F HN -0.048 nan 8.300 nan 0.000 0.524 297 Y N -1.366 118.942 120.300 0.014 0.000 4.538 297 Y HA -0.415 4.136 4.550 0.001 0.000 0.225 297 Y C 1.852 177.713 175.900 -0.065 0.000 1.074 297 Y CA 0.349 58.413 58.100 -0.060 0.000 1.942 297 Y CB -1.755 36.711 38.460 0.011 0.000 1.618 297 Y HN 0.106 nan 8.280 nan 0.000 0.642 298 S N -0.287 115.480 115.700 0.113 0.000 2.402 298 S HA -0.159 4.312 4.470 0.001 0.000 0.229 298 S C 1.688 176.289 174.600 0.001 0.000 1.021 298 S CA 1.292 59.533 58.200 0.069 0.000 0.974 298 S CB -0.025 63.233 63.200 0.098 0.000 0.800 298 S HN 0.435 nan 8.310 nan 0.000 0.484 299 E N 1.447 121.627 120.200 -0.033 0.000 2.051 299 E HA 0.046 4.397 4.350 0.001 0.000 0.189 299 E C 2.301 178.826 176.600 -0.126 0.000 0.979 299 E CA 0.648 57.007 56.400 -0.068 0.000 0.803 299 E CB -0.632 29.022 29.700 -0.077 0.000 0.761 299 E HN 0.344 nan 8.360 nan 0.000 0.451 300 S N 1.380 116.996 115.700 -0.140 0.000 2.383 300 S HA -0.102 4.368 4.470 0.001 0.000 0.229 300 S C 2.047 176.354 174.600 -0.489 0.000 1.030 300 S CA 0.746 58.734 58.200 -0.352 0.000 1.002 300 S CB -0.256 62.836 63.200 -0.179 0.000 0.829 300 S HN 0.188 nan 8.310 nan 0.000 0.467 301 L N 0.676 121.762 121.223 -0.228 0.000 2.456 301 L HA -0.029 4.312 4.340 0.001 0.000 0.224 301 L C 1.840 178.661 176.870 -0.081 0.000 1.148 301 L CA 0.957 55.712 54.840 -0.141 0.000 0.825 301 L CB -0.262 41.746 42.059 -0.085 0.000 0.937 301 L HN 0.226 nan 8.230 nan 0.000 0.450 302 K N -0.651 119.670 120.400 -0.132 0.000 2.374 302 K HA 0.038 4.358 4.320 0.001 0.000 0.196 302 K C 1.186 177.702 176.600 -0.140 0.000 1.023 302 K CA 0.115 56.342 56.287 -0.101 0.000 1.103 302 K CB 0.329 32.788 32.500 -0.069 0.000 0.848 302 K HN 0.326 nan 8.250 nan 0.000 0.528 303 Q N 0.328 119.982 119.800 -0.242 0.000 2.246 303 Q HA 0.143 4.484 4.340 0.001 0.000 0.202 303 Q C 0.368 176.328 176.000 -0.067 0.000 0.883 303 Q CA -0.055 55.640 55.803 -0.180 0.000 0.952 303 Q CB 0.973 29.564 28.738 -0.246 0.000 1.078 303 Q HN 0.385 nan 8.270 nan 0.000 0.493 304 G N 0.429 109.118 108.800 -0.185 0.000 2.568 304 G HA2 -0.282 3.678 3.960 0.001 0.000 0.222 304 G HA3 -0.282 3.678 3.960 0.001 0.000 0.222 304 G C -1.111 173.675 174.900 -0.189 0.000 1.321 304 G CA -0.852 44.047 45.100 -0.335 0.000 0.893 304 G HN 0.176 nan 8.290 nan 0.000 0.569 305 Y N 1.309 121.643 120.300 0.056 0.000 2.304 305 Y HA 0.588 5.139 4.550 0.001 0.000 0.328 305 Y C 1.239 177.250 175.900 0.184 0.000 1.123 305 Y CA 0.473 58.621 58.100 0.079 0.000 1.218 305 Y CB 1.204 39.669 38.460 0.009 0.000 1.207 305 Y HN 1.762 nan 8.280 nan 0.000 0.495 306 G N 1.533 110.515 108.800 0.304 0.000 2.345 306 G HA2 0.239 4.199 3.960 0.001 0.000 0.285 306 G HA3 0.239 4.199 3.960 0.001 0.000 0.285 306 G C -1.908 172.520 174.900 -0.787 0.000 1.297 306 G CA -1.097 43.892 45.100 -0.185 0.000 0.875 306 G HN 0.571 nan 8.290 nan 0.000 0.506 307 M N 0.428 119.300 119.600 -1.213 0.000 2.243 307 M HA 0.792 5.272 4.480 0.001 0.000 0.324 307 M C -1.799 174.024 176.300 -0.795 0.000 1.031 307 M CA -0.768 53.967 55.300 -0.942 0.000 0.949 307 M CB 0.986 33.012 32.600 -0.956 0.000 1.615 307 M HN 0.337 nan 8.290 nan 0.000 0.430 308 F N 2.949 122.830 119.950 -0.116 0.000 2.460 308 F HA 0.411 4.939 4.527 0.001 0.000 0.341 308 F C -0.135 175.734 175.800 0.114 0.000 1.130 308 F CA -0.831 57.167 58.000 -0.003 0.000 0.962 308 F CB 1.084 40.076 39.000 -0.015 0.000 1.171 308 F HN 0.508 nan 8.300 nan 0.000 0.436 309 D N 0.430 120.993 120.400 0.271 0.000 2.377 309 D HA 0.199 4.839 4.640 0.001 0.000 0.245 309 D C -0.697 175.831 176.300 0.381 0.000 1.196 309 D CA 0.210 54.392 54.000 0.305 0.000 0.962 309 D CB 0.562 41.475 40.800 0.189 0.000 1.127 309 D HN 0.503 nan 8.370 nan 0.000 0.471 310 H N -0.052 119.119 119.070 0.167 0.000 2.934 310 H HA 0.213 4.770 4.556 0.001 0.000 0.340 310 H C -0.192 175.055 175.328 -0.135 0.000 1.008 310 H CA -0.553 55.449 56.048 -0.077 0.000 1.317 310 H CB 1.009 30.502 29.762 -0.448 0.000 1.670 310 H HN 0.097 nan 8.280 nan 0.000 0.516 311 D N 2.906 123.045 120.400 -0.434 0.000 2.182 311 D HA -0.107 4.533 4.640 0.001 0.000 0.201 311 D C 2.090 178.068 176.300 -0.536 0.000 0.986 311 D CA 1.590 55.369 54.000 -0.368 0.000 0.847 311 D CB -0.251 40.406 40.800 -0.239 0.000 0.942 311 D HN 0.864 nan 8.370 nan 0.000 0.467 312 G N -0.537 107.581 108.800 -1.136 0.000 2.470 312 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 312 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 312 G C 0.950 175.653 174.900 -0.329 0.000 1.121 312 G CA 0.215 44.850 45.100 -0.774 0.000 0.766 312 G HN 0.191 nan 8.290 nan 0.000 0.553 313 F N 0.613 120.383 119.950 -0.299 0.000 2.749 313 F HA 0.364 4.891 4.527 0.001 0.000 0.300 313 F C 1.153 176.876 175.800 -0.129 0.000 1.103 313 F CA -0.806 57.106 58.000 -0.148 0.000 1.342 313 F CB 0.081 39.024 39.000 -0.095 0.000 1.098 313 F HN -0.153 nan 8.300 nan 0.000 0.586 314 K N 1.257 121.668 120.400 0.019 0.000 2.401 314 K HA 0.306 4.626 4.320 0.001 0.000 0.278 314 K C 0.713 177.278 176.600 -0.059 0.000 1.018 314 K CA 0.082 56.362 56.287 -0.013 0.000 0.981 314 K CB 0.776 33.263 32.500 -0.022 0.000 0.933 314 K HN 0.210 nan 8.250 nan 0.000 0.477 315 G N 1.736 110.469 108.800 -0.111 0.000 2.535 315 G HA2 0.235 4.195 3.960 0.001 0.000 0.303 315 G HA3 0.235 4.195 3.960 0.001 0.000 0.303 315 G C -0.542 174.245 174.900 -0.189 0.000 1.237 315 G CA -0.444 44.556 45.100 -0.165 0.000 0.986 315 G HN 0.437 nan 8.290 nan 0.000 0.494 316 E N -0.547 119.545 120.200 -0.181 0.000 2.204 316 E HA 0.377 4.727 4.350 0.001 0.000 0.276 316 E C -0.733 175.752 176.600 -0.191 0.000 0.974 316 E CA -0.324 56.011 56.400 -0.109 0.000 0.815 316 E CB 1.912 31.581 29.700 -0.051 0.000 1.119 316 E HN 0.264 nan 8.360 nan 0.000 0.393 317 F N 0.000 119.943 119.950 -0.011 0.000 2.286 317 F HA 0.000 4.527 4.527 0.001 0.000 0.279 317 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 317 F CB 0.000 39.005 39.000 0.009 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574