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 1u0t_1_A DATA FIRST_RESID 5 DATA SEQUENCE RSVLLVVHTG RDEATETARR VEKVLGDNKI ALRVLSXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XCELVLVLGG DGTFLRAAEL ARNASIPVLG DATA SEQUENCE VNLGRIGFLA EAEAEAIDAV LEHVVAQDYR VEDRLTLDVV VRQGGRIVNR DATA SEQUENCE GWALNEVSLE KGPRLGVLGV VVEIDGRPVS AFGCDGVLVS TPTGSTAYAF DATA SEQUENCE SAGGPVLWPD LEAILVVPNN AHALFGRPMV TSPEATIAIE IEADGHDALV DATA SEQUENCE FCDGRREMLI PAGSRLEVTR CVTSVKWARL DSAPFTDRLV RKFRLPVTGW DATA SEQUENCE RG 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.305 176.300 0.009 0.000 0.893 5 R CA 0.000 56.104 56.100 0.007 0.000 0.921 5 R CB 0.000 30.304 30.300 0.007 0.000 0.687 6 S N -0.073 115.633 115.700 0.009 0.000 2.709 6 S HA 0.815 5.290 4.470 0.007 0.000 0.302 6 S C -0.477 174.130 174.600 0.012 0.000 1.127 6 S CA -0.820 57.385 58.200 0.008 0.000 0.905 6 S CB 3.079 66.281 63.200 0.002 0.000 1.151 6 S HN 0.077 nan 8.310 nan 0.000 0.510 7 V N 0.976 120.895 119.914 0.008 0.000 2.971 7 V HA 0.556 4.681 4.120 0.007 0.000 0.309 7 V C -1.400 174.690 176.094 -0.007 0.000 1.130 7 V CA -0.744 61.560 62.300 0.006 0.000 0.964 7 V CB 1.971 33.804 31.823 0.016 0.000 1.029 7 V HN 0.856 nan 8.190 nan 0.000 0.427 8 L N 4.214 125.426 121.223 -0.020 0.000 2.295 8 L HA 0.715 5.059 4.340 0.007 0.000 0.285 8 L C -0.861 175.988 176.870 -0.034 0.000 1.035 8 L CA -0.082 54.742 54.840 -0.028 0.000 0.806 8 L CB 1.315 43.351 42.059 -0.039 0.000 1.214 8 L HN 0.662 nan 8.230 nan 0.000 0.426 9 L N 5.830 127.038 121.223 -0.025 0.000 2.313 9 L HA 0.738 5.082 4.340 0.007 0.000 0.283 9 L C -1.161 175.694 176.870 -0.024 0.000 1.013 9 L CA -0.278 54.547 54.840 -0.024 0.000 0.816 9 L CB 1.727 43.779 42.059 -0.011 0.000 1.236 9 L HN 0.472 nan 8.230 nan 0.000 0.419 10 V N 5.300 125.195 119.914 -0.031 0.000 2.680 10 V HA 0.778 4.903 4.120 0.007 0.000 0.309 10 V C -0.535 175.559 176.094 -0.000 0.000 1.052 10 V CA -0.559 61.728 62.300 -0.022 0.000 0.908 10 V CB 1.976 33.772 31.823 -0.045 0.000 1.001 10 V HN 0.627 nan 8.190 nan 0.000 0.431 11 V N -0.187 119.740 119.914 0.021 0.000 3.114 11 V HA 0.581 4.705 4.120 0.007 0.000 0.308 11 V C 0.615 176.765 176.094 0.094 0.000 1.168 11 V CA -0.578 61.751 62.300 0.049 0.000 1.015 11 V CB 1.592 33.434 31.823 0.033 0.000 1.050 11 V HN 0.778 nan 8.190 nan 0.000 0.433 12 H N 1.871 120.940 119.070 -0.003 0.000 2.780 12 H HA 0.091 4.640 4.556 -0.011 0.000 0.301 12 H C 1.262 176.587 175.328 -0.005 0.000 1.020 12 H CA 2.743 58.790 56.048 -0.002 0.000 1.110 12 H CB -0.070 29.691 29.762 -0.001 0.000 1.504 12 H HN 0.908 nan 8.280 nan 0.000 0.728 13 T N -1.454 112.925 114.554 -0.292 0.000 2.867 13 T HA 0.369 4.724 4.350 0.007 0.000 0.286 13 T C 1.592 176.220 174.700 -0.120 0.000 1.022 13 T CA -0.040 61.879 62.100 -0.301 0.000 0.933 13 T CB 0.600 69.243 68.868 -0.375 0.000 1.280 13 T HN 0.572 nan 8.240 nan 0.000 0.566 14 G N 0.511 109.252 108.800 -0.097 0.000 2.402 14 G HA2 -0.124 3.840 3.960 0.007 0.000 0.216 14 G HA3 -0.124 3.840 3.960 0.007 0.000 0.216 14 G C 1.501 176.376 174.900 -0.041 0.000 1.162 14 G CA 0.269 45.336 45.100 -0.056 0.000 0.777 14 G HN 0.513 nan 8.290 nan 0.000 0.539 15 R N 0.673 121.145 120.500 -0.045 0.000 2.237 15 R HA -0.028 4.316 4.340 0.007 0.000 0.219 15 R C 1.622 177.909 176.300 -0.021 0.000 1.080 15 R CA 1.047 57.129 56.100 -0.030 0.000 0.995 15 R CB -0.350 29.932 30.300 -0.029 0.000 0.875 15 R HN 0.333 nan 8.270 nan 0.000 0.462 16 D N 0.357 120.743 120.400 -0.023 0.000 2.378 16 D HA -0.083 4.561 4.640 0.007 0.000 0.222 16 D C 1.354 177.657 176.300 0.004 0.000 0.980 16 D CA 0.606 54.605 54.000 -0.002 0.000 0.907 16 D CB 0.134 40.943 40.800 0.014 0.000 0.899 16 D HN 0.123 nan 8.370 nan 0.000 0.527 17 E N -0.410 119.788 120.200 -0.003 0.000 2.478 17 E HA 0.088 4.442 4.350 0.007 0.000 0.198 17 E C 1.830 178.430 176.600 -0.000 0.000 1.046 17 E CA 0.707 57.107 56.400 -0.001 0.000 0.870 17 E CB 0.064 29.761 29.700 -0.005 0.000 0.818 17 E HN 0.503 nan 8.360 nan 0.000 0.527 18 A N 0.429 123.248 122.820 -0.001 0.000 2.343 18 A HA 0.200 4.525 4.320 0.007 0.000 0.223 18 A C 1.360 178.945 177.584 0.001 0.000 1.214 18 A CA -0.035 52.002 52.037 -0.001 0.000 0.900 18 A CB 0.068 19.066 19.000 -0.003 0.000 0.942 18 A HN 0.350 nan 8.150 nan 0.000 0.507 19 T N 0.299 114.855 114.554 0.004 0.000 2.855 19 T HA 0.046 4.401 4.350 0.007 0.000 0.322 19 T C 1.048 175.751 174.700 0.005 0.000 1.088 19 T CA 0.352 62.455 62.100 0.005 0.000 1.104 19 T CB 0.815 69.689 68.868 0.009 0.000 0.996 19 T HN 0.467 nan 8.240 nan 0.000 0.549 20 E N 0.918 121.121 120.200 0.004 0.000 2.113 20 E HA -0.252 4.102 4.350 0.007 0.000 0.210 20 E C 2.177 178.781 176.600 0.006 0.000 1.040 20 E CA 2.265 58.668 56.400 0.004 0.000 0.847 20 E CB -0.207 29.495 29.700 0.003 0.000 0.755 20 E HN 0.747 nan 8.360 nan 0.000 0.459 21 T N 0.361 114.920 114.554 0.007 0.000 2.737 21 T HA -0.131 4.223 4.350 0.007 0.000 0.265 21 T C 1.909 176.615 174.700 0.010 0.000 1.038 21 T CA 1.257 63.363 62.100 0.009 0.000 1.144 21 T CB -0.379 68.496 68.868 0.010 0.000 0.866 21 T HN 0.316 nan 8.240 nan 0.000 0.434 22 A N 2.438 125.263 122.820 0.010 0.000 1.851 22 A HA -0.179 4.146 4.320 0.007 0.000 0.216 22 A C 2.430 180.018 177.584 0.007 0.000 1.195 22 A CA 1.369 53.411 52.037 0.009 0.000 0.622 22 A CB -0.552 18.453 19.000 0.008 0.000 0.831 22 A HN 0.209 nan 8.150 nan 0.000 0.444 23 R N -0.577 119.926 120.500 0.005 0.000 2.113 23 R HA -0.217 4.128 4.340 0.007 0.000 0.244 23 R C 2.363 178.666 176.300 0.005 0.000 1.142 23 R CA 2.067 58.170 56.100 0.004 0.000 0.953 23 R CB -0.789 29.513 30.300 0.003 0.000 0.860 23 R HN 0.684 nan 8.270 nan 0.000 0.438 24 R N 0.547 121.050 120.500 0.006 0.000 2.091 24 R HA -0.106 4.239 4.340 0.007 0.000 0.238 24 R C 2.185 178.490 176.300 0.009 0.000 1.136 24 R CA 1.604 57.709 56.100 0.007 0.000 0.959 24 R CB -0.382 29.923 30.300 0.008 0.000 0.856 24 R HN 0.043 nan 8.270 nan 0.000 0.437 25 V N 1.024 120.944 119.914 0.010 0.000 2.261 25 V HA -0.226 3.899 4.120 0.007 0.000 0.246 25 V C 2.055 178.155 176.094 0.010 0.000 1.047 25 V CA 2.297 64.604 62.300 0.012 0.000 1.015 25 V CB -0.562 31.267 31.823 0.012 0.000 0.642 25 V HN 0.431 nan 8.190 nan 0.000 0.446 26 E N -0.229 119.976 120.200 0.007 0.000 2.085 26 E HA -0.226 4.128 4.350 0.007 0.000 0.194 26 E C 2.362 178.965 176.600 0.005 0.000 0.994 26 E CA 1.162 57.565 56.400 0.005 0.000 0.801 26 E CB -0.191 29.512 29.700 0.003 0.000 0.743 26 E HN 0.324 nan 8.360 nan 0.000 0.453 27 K N 0.577 120.980 120.400 0.005 0.000 1.991 27 K HA -0.134 4.190 4.320 0.007 0.000 0.212 27 K C 2.183 178.787 176.600 0.006 0.000 1.049 27 K CA 1.138 57.428 56.287 0.005 0.000 0.932 27 K CB -0.564 31.939 32.500 0.004 0.000 0.717 27 K HN 0.057 nan 8.250 nan 0.000 0.441 28 V N 1.715 121.633 119.914 0.007 0.000 2.407 28 V HA -0.221 3.903 4.120 0.007 0.000 0.248 28 V C 2.444 178.544 176.094 0.010 0.000 1.055 28 V CA 1.405 63.710 62.300 0.008 0.000 1.049 28 V CB -0.315 31.514 31.823 0.010 0.000 0.662 28 V HN 0.226 nan 8.190 nan 0.000 0.455 29 L N -0.057 121.174 121.223 0.013 0.000 2.095 29 L HA 0.049 4.393 4.340 0.007 0.000 0.204 29 L C 2.637 179.513 176.870 0.011 0.000 1.080 29 L CA 1.406 56.255 54.840 0.015 0.000 0.759 29 L CB -1.108 40.961 42.059 0.018 0.000 0.914 29 L HN 0.431 nan 8.230 nan 0.000 0.439 30 G N 0.049 108.854 108.800 0.008 0.000 2.545 30 G HA2 -0.315 3.649 3.960 0.007 0.000 0.217 30 G HA3 -0.315 3.649 3.960 0.007 0.000 0.217 30 G C 1.053 175.956 174.900 0.005 0.000 1.218 30 G CA 1.065 46.169 45.100 0.006 0.000 0.787 30 G HN 0.286 nan 8.290 nan 0.000 0.571 31 D N 0.597 120.999 120.400 0.004 0.000 2.332 31 D HA -0.083 4.561 4.640 0.007 0.000 0.209 31 D C 1.588 177.890 176.300 0.004 0.000 0.988 31 D CA 0.726 54.728 54.000 0.003 0.000 0.912 31 D CB -0.058 40.744 40.800 0.003 0.000 0.899 31 D HN 0.282 nan 8.370 nan 0.000 0.477 32 N N 0.213 118.916 118.700 0.005 0.000 2.204 32 N HA -0.016 4.729 4.740 0.007 0.000 0.219 32 N C -0.338 175.175 175.510 0.006 0.000 1.151 32 N CA -0.043 53.010 53.050 0.006 0.000 0.867 32 N CB 0.673 39.165 38.487 0.008 0.000 1.043 32 N HN -0.132 nan 8.380 nan 0.000 0.516 33 K N 0.414 120.817 120.400 0.005 0.000 3.162 33 K HA -0.146 4.178 4.320 0.007 0.000 0.268 33 K C -0.753 175.851 176.600 0.006 0.000 1.062 33 K CA 0.511 56.801 56.287 0.005 0.000 0.769 33 K CB -2.033 30.469 32.500 0.003 0.000 1.274 33 K HN 0.335 nan 8.250 nan 0.000 0.478 34 I N 0.339 120.914 120.570 0.009 0.000 2.418 34 I HA 0.404 4.578 4.170 0.007 0.000 0.287 34 I C 0.643 176.765 176.117 0.008 0.000 1.008 34 I CA -0.668 60.639 61.300 0.011 0.000 1.104 34 I CB 1.889 39.899 38.000 0.017 0.000 1.264 34 I HN 0.243 nan 8.210 nan 0.000 0.438 35 A N 6.351 129.175 122.820 0.006 0.000 2.332 35 A HA 0.750 5.075 4.320 0.007 0.000 0.258 35 A C -0.912 176.674 177.584 0.004 0.000 1.087 35 A CA -0.179 51.860 52.037 0.004 0.000 0.802 35 A CB 0.764 19.765 19.000 0.002 0.000 1.042 35 A HN 0.615 nan 8.150 nan 0.000 0.489 36 L N 1.754 122.978 121.223 0.002 0.000 2.528 36 L HA 0.457 4.801 4.340 0.007 0.000 0.267 36 L C -0.467 176.401 176.870 -0.003 0.000 0.961 36 L CA -0.239 54.602 54.840 0.000 0.000 0.866 36 L CB 1.563 43.624 42.059 0.003 0.000 1.248 36 L HN 0.826 nan 8.230 nan 0.000 0.404 37 R N 4.307 124.803 120.500 -0.006 0.000 2.474 37 R HA 0.805 5.150 4.340 0.007 0.000 0.295 37 R C -1.258 175.036 176.300 -0.010 0.000 0.980 37 R CA -0.901 55.195 56.100 -0.008 0.000 0.934 37 R CB 1.761 32.055 30.300 -0.010 0.000 1.101 37 R HN 0.361 nan 8.270 nan 0.000 0.469 38 V N 4.115 124.024 119.914 -0.008 0.000 2.444 38 V HA 0.406 4.530 4.120 0.007 0.000 0.294 38 V C -0.150 175.939 176.094 -0.009 0.000 1.022 38 V CA -0.788 61.507 62.300 -0.008 0.000 0.850 38 V CB 1.676 33.496 31.823 -0.006 0.000 0.992 38 V HN 0.542 nan 8.190 nan 0.000 0.426 39 L N 2.761 123.978 121.223 -0.010 0.000 2.354 39 L HA 0.755 5.099 4.340 0.007 0.000 0.264 39 L C 0.330 177.197 176.870 -0.005 0.000 1.008 39 L CA 0.012 54.847 54.840 -0.009 0.000 0.819 39 L CB 2.076 44.128 42.059 -0.012 0.000 1.339 39 L HN 0.953 nan 8.230 nan 0.000 0.420 77 E N -0.349 119.862 120.200 0.019 0.000 2.415 77 E HA 0.431 4.786 4.350 0.007 0.000 0.197 77 E C -0.141 176.495 176.600 0.060 0.000 1.007 77 E CA 0.388 56.812 56.400 0.039 0.000 0.890 77 E CB 0.572 30.300 29.700 0.047 0.000 0.891 77 E HN 0.773 nan 8.360 nan 0.000 0.496 78 L N -0.564 120.682 121.223 0.039 0.000 2.622 78 L HA 0.616 4.961 4.340 0.007 0.000 0.258 78 L C -1.676 175.172 176.870 -0.036 0.000 0.996 78 L CA -1.063 53.788 54.840 0.019 0.000 0.858 78 L CB 2.484 44.585 42.059 0.070 0.000 1.449 78 L HN 0.022 nan 8.230 nan 0.000 0.411 79 V N 3.762 123.622 119.914 -0.090 0.000 2.378 79 V HA 0.541 4.665 4.120 0.007 0.000 0.288 79 V C -0.719 175.291 176.094 -0.140 0.000 1.016 79 V CA -0.496 61.733 62.300 -0.118 0.000 0.840 79 V CB 1.391 33.112 31.823 -0.169 0.000 0.994 79 V HN 0.611 nan 8.190 nan 0.000 0.431 80 L N 6.300 127.465 121.223 -0.097 0.000 2.317 80 L HA 0.862 5.207 4.340 0.007 0.000 0.281 80 L C -0.575 176.249 176.870 -0.076 0.000 1.024 80 L CA -0.129 54.662 54.840 -0.082 0.000 0.810 80 L CB 1.795 43.830 42.059 -0.039 0.000 1.240 80 L HN 0.505 nan 8.230 nan 0.000 0.427 81 V N 6.575 126.450 119.914 -0.065 0.000 2.760 81 V HA 0.593 4.718 4.120 0.007 0.000 0.309 81 V C -1.332 174.770 176.094 0.013 0.000 1.077 81 V CA -0.567 61.706 62.300 -0.045 0.000 0.910 81 V CB 2.050 33.803 31.823 -0.117 0.000 1.008 81 V HN 0.713 nan 8.190 nan 0.000 0.424 82 L N 7.580 128.814 121.223 0.018 0.000 2.305 82 L HA 1.017 5.361 4.340 0.007 0.000 0.284 82 L C 0.586 177.478 176.870 0.036 0.000 1.013 82 L CA 0.320 55.178 54.840 0.030 0.000 0.819 82 L CB 1.216 43.290 42.059 0.024 0.000 1.227 82 L HN 1.070 nan 8.230 nan 0.000 0.417 83 G N 1.778 110.593 108.800 0.026 0.000 2.332 83 G HA2 0.302 4.266 3.960 0.007 0.000 0.265 83 G HA3 0.302 4.266 3.960 0.007 0.000 0.265 83 G C -0.658 174.223 174.900 -0.031 0.000 1.329 83 G CA -0.277 44.816 45.100 -0.011 0.000 0.949 83 G HN 0.794 nan 8.290 nan 0.000 0.476 84 G N -1.309 107.433 108.800 -0.096 0.000 2.531 84 G HA2 0.466 4.430 3.960 0.007 0.000 0.281 84 G HA3 0.466 4.430 3.960 0.007 0.000 0.281 84 G C 0.422 175.317 174.900 -0.008 0.000 1.382 84 G CA 0.859 45.910 45.100 -0.081 0.000 1.045 84 G HN 0.444 nan 8.290 nan 0.000 0.533 85 D N -0.296 120.096 120.400 -0.013 0.000 2.117 85 D HA -0.069 4.576 4.640 0.007 0.000 0.198 85 D C 2.583 178.938 176.300 0.091 0.000 0.982 85 D CA 1.516 55.540 54.000 0.039 0.000 0.828 85 D CB -0.680 40.139 40.800 0.031 0.000 0.967 85 D HN 0.406 nan 8.370 nan 0.000 0.464 86 G N 0.330 109.144 108.800 0.024 0.000 2.442 86 G HA2 -0.286 3.678 3.960 0.007 0.000 0.219 86 G HA3 -0.286 3.678 3.960 0.007 0.000 0.219 86 G C 1.712 176.638 174.900 0.044 0.000 1.141 86 G CA 2.061 47.174 45.100 0.021 0.000 0.763 86 G HN 0.439 nan 8.290 nan 0.000 0.554 87 T N -1.884 112.685 114.554 0.024 0.000 2.851 87 T HA 0.012 4.366 4.350 0.007 0.000 0.262 87 T C 2.116 176.861 174.700 0.075 0.000 1.043 87 T CA 0.912 63.039 62.100 0.045 0.000 1.140 87 T CB -0.452 68.427 68.868 0.018 0.000 0.872 87 T HN 0.165 nan 8.240 nan 0.000 0.446 88 F N 1.994 121.920 119.950 -0.039 0.000 2.147 88 F HA -0.056 4.471 4.527 0.001 0.000 0.301 88 F C 1.938 177.705 175.800 -0.055 0.000 1.084 88 F CA 1.157 59.125 58.000 -0.054 0.000 1.268 88 F CB -0.357 38.618 39.000 -0.042 0.000 1.009 88 F HN 0.072 nan 8.300 nan 0.000 0.486 89 L N -0.364 121.010 121.223 0.251 0.000 2.017 89 L HA -0.232 4.113 4.340 0.007 0.000 0.208 89 L C 2.637 179.535 176.870 0.047 0.000 1.073 89 L CA 1.255 56.197 54.840 0.170 0.000 0.745 89 L CB -0.682 41.458 42.059 0.135 0.000 0.894 89 L HN 0.035 nan 8.230 nan 0.000 0.432 90 R N 0.837 121.352 120.500 0.026 0.000 2.115 90 R HA -0.229 4.115 4.340 0.007 0.000 0.239 90 R C 2.172 178.443 176.300 -0.048 0.000 1.133 90 R CA 2.262 58.366 56.100 0.007 0.000 0.935 90 R CB -1.132 29.177 30.300 0.015 0.000 0.853 90 R HN 0.365 nan 8.270 nan 0.000 0.433 91 A N 0.004 122.740 122.820 -0.140 0.000 1.908 91 A HA -0.065 4.260 4.320 0.007 0.000 0.218 91 A C 2.399 179.809 177.584 -0.290 0.000 1.181 91 A CA 2.223 54.120 52.037 -0.234 0.000 0.627 91 A CB -1.077 17.715 19.000 -0.346 0.000 0.818 91 A HN 0.530 nan 8.150 nan 0.000 0.445 92 A N -0.655 121.941 122.820 -0.373 0.000 1.940 92 A HA -0.136 4.189 4.320 0.007 0.000 0.219 92 A C 2.062 179.637 177.584 -0.016 0.000 1.176 92 A CA 2.170 54.034 52.037 -0.289 0.000 0.631 92 A CB -0.812 18.067 19.000 -0.202 0.000 0.814 92 A HN 0.572 nan 8.150 nan 0.000 0.446 93 E N -0.157 120.120 120.200 0.129 0.000 2.085 93 E HA -0.161 4.193 4.350 0.007 0.000 0.194 93 E C 1.903 178.556 176.600 0.088 0.000 0.994 93 E CA 1.527 58.102 56.400 0.290 0.000 0.801 93 E CB -0.553 29.291 29.700 0.240 0.000 0.743 93 E HN 0.700 nan 8.360 nan 0.000 0.453 94 L N -0.422 120.799 121.223 -0.005 0.000 2.209 94 L HA 0.241 4.585 4.340 0.007 0.000 0.207 94 L C 2.868 179.686 176.870 -0.087 0.000 1.094 94 L CA 0.940 55.754 54.840 -0.042 0.000 0.790 94 L CB -0.447 41.584 42.059 -0.045 0.000 0.932 94 L HN 0.340 nan 8.230 nan 0.000 0.447 95 A N 0.109 122.851 122.820 -0.130 0.000 1.972 95 A HA -0.200 4.124 4.320 0.007 0.000 0.219 95 A C 2.474 179.964 177.584 -0.156 0.000 1.169 95 A CA 1.424 53.370 52.037 -0.152 0.000 0.635 95 A CB -0.473 18.400 19.000 -0.213 0.000 0.810 95 A HN 0.304 nan 8.150 nan 0.000 0.446 96 R N -0.428 119.955 120.500 -0.195 0.000 2.090 96 R HA -0.103 4.242 4.340 0.007 0.000 0.228 96 R C 1.689 177.845 176.300 -0.239 0.000 1.110 96 R CA 1.186 57.118 56.100 -0.280 0.000 0.973 96 R CB -0.229 29.739 30.300 -0.552 0.000 0.869 96 R HN 0.507 nan 8.270 nan 0.000 0.440 97 N N 0.839 119.432 118.700 -0.179 0.000 2.061 97 N HA -0.185 4.559 4.740 0.007 0.000 0.193 97 N C 1.410 176.862 175.510 -0.097 0.000 1.030 97 N CA 1.842 54.819 53.050 -0.122 0.000 0.856 97 N CB -0.312 38.134 38.487 -0.067 0.000 1.023 97 N HN 0.259 nan 8.380 nan 0.000 0.424 98 A N 0.033 122.800 122.820 -0.088 0.000 2.169 98 A HA 0.146 4.471 4.320 0.007 0.000 0.212 98 A C 0.577 178.121 177.584 -0.066 0.000 1.153 98 A CA 0.617 52.614 52.037 -0.066 0.000 0.756 98 A CB -0.248 18.719 19.000 -0.056 0.000 0.813 98 A HN 0.217 nan 8.150 nan 0.000 0.471 99 S N -0.655 114.992 115.700 -0.088 0.000 3.628 99 S HA -0.174 4.301 4.470 0.007 0.000 0.373 99 S C 0.006 174.577 174.600 -0.048 0.000 0.968 99 S CA 0.987 59.142 58.200 -0.074 0.000 1.215 99 S CB -2.825 60.339 63.200 -0.060 0.000 0.912 99 S HN 1.487 nan 8.310 nan 0.000 0.495 100 I N -3.337 117.199 120.570 -0.057 0.000 3.042 100 I HA 0.825 5.000 4.170 0.007 0.000 0.310 100 I C -2.904 173.183 176.117 -0.049 0.000 1.117 100 I CA -3.248 58.032 61.300 -0.033 0.000 1.003 100 I CB 2.064 40.050 38.000 -0.024 0.000 1.228 100 I HN -0.168 nan 8.210 nan 0.000 0.443 101 P HA 0.200 nan 4.420 nan 0.000 0.272 101 P C -0.623 176.597 177.300 -0.133 0.000 1.223 101 P CA -0.110 62.969 63.100 -0.036 0.000 0.784 101 P CB 0.895 32.625 31.700 0.051 0.000 0.923 102 V N 2.223 121.998 119.914 -0.230 0.000 2.732 102 V HA 0.616 4.741 4.120 0.007 0.000 0.310 102 V C -0.184 175.771 176.094 -0.232 0.000 1.053 102 V CA -0.742 61.353 62.300 -0.342 0.000 0.957 102 V CB 1.461 32.879 31.823 -0.674 0.000 1.018 102 V HN 0.355 nan 8.190 nan 0.000 0.452 103 L N 2.645 123.751 121.223 -0.194 0.000 2.516 103 L HA 0.883 5.228 4.340 0.007 0.000 0.267 103 L C -0.079 176.813 176.870 0.037 0.000 0.957 103 L CA 0.099 54.904 54.840 -0.059 0.000 0.860 103 L CB 1.550 43.491 42.059 -0.198 0.000 1.265 103 L HN 0.860 nan 8.230 nan 0.000 0.403 104 G N 3.553 112.499 108.800 0.243 0.000 2.400 104 G HA2 0.656 4.621 3.960 0.007 0.000 0.333 104 G HA3 0.656 4.621 3.960 0.007 0.000 0.333 104 G C -1.653 173.333 174.900 0.142 0.000 1.143 104 G CA -0.576 44.700 45.100 0.293 0.000 0.914 104 G HN 0.505 nan 8.290 nan 0.000 0.480 105 V N 1.722 121.694 119.914 0.097 0.000 2.525 105 V HA 0.274 4.399 4.120 0.007 0.000 0.299 105 V C -0.248 175.868 176.094 0.036 0.000 1.034 105 V CA -1.119 61.211 62.300 0.050 0.000 0.863 105 V CB 1.677 33.521 31.823 0.034 0.000 0.999 105 V HN 0.802 nan 8.190 nan 0.000 0.423 106 N N 3.741 122.446 118.700 0.009 0.000 2.514 106 N HA 0.360 5.104 4.740 0.007 0.000 0.277 106 N C 0.436 175.935 175.510 -0.020 0.000 1.126 106 N CA -0.330 52.711 53.050 -0.015 0.000 0.978 106 N CB 0.943 39.399 38.487 -0.051 0.000 1.106 106 N HN 0.538 nan 8.380 nan 0.000 0.461 107 L N 1.548 122.757 121.223 -0.023 0.000 2.379 107 L HA 0.380 4.724 4.340 0.007 0.000 0.190 107 L C 1.567 178.417 176.870 -0.033 0.000 1.111 107 L CA 0.841 55.670 54.840 -0.020 0.000 0.820 107 L CB -1.533 40.525 42.059 -0.003 0.000 1.046 107 L HN 0.674 nan 8.230 nan 0.000 0.485 108 G N -0.095 108.677 108.800 -0.047 0.000 2.679 108 G HA2 0.088 4.052 3.960 0.007 0.000 0.202 108 G HA3 0.088 4.052 3.960 0.007 0.000 0.202 108 G C 0.148 175.004 174.900 -0.073 0.000 1.566 108 G CA -0.536 44.532 45.100 -0.054 0.000 1.074 108 G HN 0.160 nan 8.290 nan 0.000 0.564 109 R N -0.035 120.415 120.500 -0.084 0.000 2.583 109 R HA 0.052 4.396 4.340 0.007 0.000 0.274 109 R C 0.286 176.500 176.300 -0.144 0.000 0.998 109 R CA -0.057 55.976 56.100 -0.111 0.000 1.081 109 R CB 0.114 30.348 30.300 -0.111 0.000 0.940 109 R HN 0.424 nan 8.270 nan 0.000 0.413 110 I N -0.203 120.259 120.570 -0.179 0.000 2.948 110 I HA 0.193 4.367 4.170 0.007 0.000 0.290 110 I C 1.079 177.008 176.117 -0.312 0.000 1.226 110 I CA 0.326 61.485 61.300 -0.235 0.000 1.413 110 I CB 0.251 38.089 38.000 -0.270 0.000 1.352 110 I HN 0.617 nan 8.210 nan 0.000 0.597 111 G N 2.424 111.020 108.800 -0.341 0.000 3.195 111 G HA2 0.588 4.553 3.960 0.007 0.000 0.217 111 G HA3 0.588 4.553 3.960 0.007 0.000 0.217 111 G C -0.407 174.142 174.900 -0.585 0.000 1.166 111 G CA -0.571 44.300 45.100 -0.382 0.000 0.812 111 G HN 0.541 nan 8.290 nan 0.000 0.617 112 F N -0.592 119.272 119.950 -0.144 0.000 2.784 112 F HA 0.397 4.931 4.527 0.012 0.000 0.323 112 F C 1.955 177.687 175.800 -0.114 0.000 1.085 112 F CA 0.027 57.961 58.000 -0.111 0.000 1.196 112 F CB 0.605 39.577 39.000 -0.047 0.000 1.053 112 F HN 0.053 nan 8.300 nan 0.000 0.578 113 L N -0.611 120.591 121.223 -0.035 0.000 2.470 113 L HA 0.398 4.742 4.340 0.007 0.000 0.219 113 L C 1.370 178.095 176.870 -0.241 0.000 1.071 113 L CA -0.045 54.664 54.840 -0.218 0.000 0.850 113 L CB -0.499 41.157 42.059 -0.671 0.000 1.040 113 L HN -0.042 nan 8.230 nan 0.000 0.475 114 A N 0.530 123.262 122.820 -0.146 0.000 2.483 114 A HA 0.011 4.336 4.320 0.007 0.000 0.238 114 A C 1.046 178.644 177.584 0.025 0.000 1.070 114 A CA 0.022 52.049 52.037 -0.015 0.000 0.770 114 A CB 0.267 19.260 19.000 -0.011 0.000 1.008 114 A HN 0.182 nan 8.150 nan 0.000 0.497 115 E N -0.176 120.067 120.200 0.072 0.000 2.447 115 E HA 0.314 4.668 4.350 0.007 0.000 0.195 115 E C 0.510 177.125 176.600 0.025 0.000 1.028 115 E CA 1.052 57.484 56.400 0.054 0.000 0.876 115 E CB 0.373 30.113 29.700 0.066 0.000 0.885 115 E HN 0.773 nan 8.360 nan 0.000 0.500 116 A N 0.183 123.015 122.820 0.020 0.000 2.557 116 A HA 0.551 4.875 4.320 0.007 0.000 0.292 116 A C -0.969 176.615 177.584 -0.000 0.000 1.139 116 A CA -0.681 51.363 52.037 0.012 0.000 0.665 116 A CB 1.297 20.315 19.000 0.030 0.000 1.285 116 A HN -0.048 nan 8.150 nan 0.000 0.433 117 E N -0.623 119.574 120.200 -0.005 0.000 2.243 117 E HA 0.559 4.914 4.350 0.007 0.000 0.260 117 E C 1.003 177.603 176.600 -0.001 0.000 0.985 117 E CA -0.238 56.154 56.400 -0.013 0.000 0.858 117 E CB 1.768 31.451 29.700 -0.028 0.000 1.210 117 E HN 0.789 nan 8.360 nan 0.000 0.411 118 A N 1.076 123.893 122.820 -0.005 0.000 2.076 118 A HA -0.204 4.120 4.320 0.007 0.000 0.220 118 A C 1.569 179.155 177.584 0.003 0.000 1.160 118 A CA 1.585 53.622 52.037 0.001 0.000 0.653 118 A CB -0.442 18.557 19.000 -0.002 0.000 0.801 118 A HN 0.569 nan 8.150 nan 0.000 0.455 119 E N -0.318 119.882 120.200 -0.000 0.000 2.274 119 E HA 0.120 4.474 4.350 0.007 0.000 0.194 119 E C 1.533 178.138 176.600 0.010 0.000 0.996 119 E CA 0.976 57.377 56.400 0.002 0.000 0.840 119 E CB -0.164 29.535 29.700 -0.002 0.000 0.772 119 E HN 0.559 nan 8.360 nan 0.000 0.491 120 A N 0.101 122.930 122.820 0.015 0.000 2.545 120 A HA 0.191 4.515 4.320 0.007 0.000 0.277 120 A C 1.508 179.114 177.584 0.037 0.000 1.301 120 A CA -0.313 51.741 52.037 0.028 0.000 0.935 120 A CB -0.224 18.796 19.000 0.034 0.000 1.093 120 A HN 0.177 nan 8.150 nan 0.000 0.519 121 I N 0.387 120.974 120.570 0.028 0.000 2.286 121 I HA -0.201 3.974 4.170 0.007 0.000 0.248 121 I C 1.605 177.742 176.117 0.033 0.000 1.115 121 I CA 1.718 63.037 61.300 0.031 0.000 1.392 121 I CB -0.182 37.831 38.000 0.022 0.000 1.065 121 I HN 0.374 nan 8.210 nan 0.000 0.418 122 D N 0.795 121.208 120.400 0.023 0.000 2.097 122 D HA -0.184 4.460 4.640 0.007 0.000 0.195 122 D C 2.190 178.496 176.300 0.011 0.000 0.989 122 D CA 1.682 55.691 54.000 0.014 0.000 0.827 122 D CB -0.216 40.588 40.800 0.006 0.000 0.966 122 D HN 0.479 nan 8.370 nan 0.000 0.456 123 A N 1.121 123.955 122.820 0.024 0.000 1.865 123 A HA -0.157 4.167 4.320 0.007 0.000 0.217 123 A C 2.632 180.265 177.584 0.082 0.000 1.191 123 A CA 1.418 53.470 52.037 0.025 0.000 0.623 123 A CB -0.945 18.100 19.000 0.075 0.000 0.826 123 A HN 0.124 nan 8.150 nan 0.000 0.444 124 V N 0.039 120.038 119.914 0.141 0.000 2.252 124 V HA -0.314 3.811 4.120 0.007 0.000 0.249 124 V C 2.588 178.770 176.094 0.146 0.000 1.056 124 V CA 2.255 64.664 62.300 0.182 0.000 1.022 124 V CB -0.812 31.073 31.823 0.104 0.000 0.641 124 V HN 0.579 nan 8.190 nan 0.000 0.445 125 L N -0.472 120.798 121.223 0.078 0.000 2.191 125 L HA -0.188 4.156 4.340 0.007 0.000 0.212 125 L C 2.543 179.442 176.870 0.050 0.000 1.103 125 L CA 1.442 56.320 54.840 0.064 0.000 0.769 125 L CB -0.590 41.491 42.059 0.037 0.000 0.908 125 L HN 0.431 nan 8.230 nan 0.000 0.438 126 E N -0.877 119.318 120.200 -0.009 0.000 2.077 126 E HA -0.220 4.134 4.350 0.007 0.000 0.193 126 E C 2.031 178.579 176.600 -0.088 0.000 0.989 126 E CA 1.087 57.433 56.400 -0.090 0.000 0.800 126 E CB -0.116 29.476 29.700 -0.180 0.000 0.746 126 E HN 0.601 nan 8.360 nan 0.000 0.452 127 H N -0.279 118.854 119.070 0.104 0.000 2.462 127 H HA -0.009 4.550 4.556 0.005 0.000 0.292 127 H C 2.275 177.758 175.328 0.258 0.000 1.049 127 H CA 0.808 56.957 56.048 0.169 0.000 1.334 127 H CB 0.139 30.037 29.762 0.226 0.000 1.404 127 H HN 0.047 nan 8.280 nan 0.000 0.544 128 V N 0.624 120.734 119.914 0.326 0.000 2.323 128 V HA -0.163 3.961 4.120 0.007 0.000 0.244 128 V C 2.724 178.932 176.094 0.190 0.000 1.041 128 V CA 1.072 63.561 62.300 0.315 0.000 1.025 128 V CB -0.535 31.394 31.823 0.177 0.000 0.656 128 V HN 0.162 nan 8.190 nan 0.000 0.451 129 V N 0.476 120.454 119.914 0.107 0.000 2.427 129 V HA -0.168 3.956 4.120 0.007 0.000 0.248 129 V C 2.611 178.724 176.094 0.031 0.000 1.051 129 V CA 1.892 64.225 62.300 0.054 0.000 1.048 129 V CB -1.021 30.819 31.823 0.028 0.000 0.666 129 V HN 0.539 nan 8.190 nan 0.000 0.456 130 A N -1.420 121.418 122.820 0.030 0.000 2.016 130 A HA -0.082 4.243 4.320 0.007 0.000 0.217 130 A C 1.492 179.044 177.584 -0.054 0.000 1.162 130 A CA 0.883 52.918 52.037 -0.004 0.000 0.662 130 A CB -0.324 18.679 19.000 0.004 0.000 0.812 130 A HN 0.597 nan 8.150 nan 0.000 0.450 131 Q N -0.593 119.151 119.800 -0.094 0.000 2.463 131 Q HA -0.206 4.138 4.340 0.007 0.000 0.299 131 Q C -0.148 175.578 176.000 -0.457 0.000 1.353 131 Q CA 0.775 56.347 55.803 -0.385 0.000 0.828 131 Q CB -1.115 27.482 28.738 -0.236 0.000 1.157 131 Q HN 0.839 nan 8.270 nan 0.000 0.436 132 D N -1.038 119.190 120.400 -0.287 0.000 2.363 132 D HA 0.020 4.665 4.640 0.007 0.000 0.214 132 D C -0.049 176.203 176.300 -0.080 0.000 1.093 132 D CA -0.087 53.837 54.000 -0.127 0.000 0.837 132 D CB -0.159 40.663 40.800 0.035 0.000 0.948 132 D HN 0.463 nan 8.370 nan 0.000 0.507 133 Y N -0.144 120.189 120.300 0.055 0.000 2.301 133 Y HA 0.500 5.056 4.550 0.010 0.000 0.328 133 Y C 0.831 176.746 175.900 0.024 0.000 1.242 133 Y CA -1.676 56.429 58.100 0.009 0.000 1.323 133 Y CB 0.439 38.900 38.460 0.001 0.000 1.266 133 Y HN -0.281 nan 8.280 nan 0.000 0.527 134 R N 1.350 121.986 120.500 0.226 0.000 2.594 134 R HA 0.532 4.877 4.340 0.007 0.000 0.272 134 R C -1.469 174.971 176.300 0.233 0.000 1.074 134 R CA -0.353 55.848 56.100 0.168 0.000 1.105 134 R CB 0.573 30.937 30.300 0.107 0.000 1.008 134 R HN 0.734 nan 8.270 nan 0.000 0.472 135 V N 4.141 124.167 119.914 0.186 0.000 2.588 135 V HA 0.315 4.439 4.120 0.007 0.000 0.304 135 V C -0.647 175.535 176.094 0.148 0.000 1.042 135 V CA -0.601 61.815 62.300 0.193 0.000 0.877 135 V CB 1.743 33.683 31.823 0.195 0.000 0.996 135 V HN 0.924 nan 8.190 nan 0.000 0.425 136 E N 1.978 122.280 120.200 0.169 0.000 2.340 136 E HA 0.514 4.868 4.350 0.007 0.000 0.273 136 E C -1.762 174.942 176.600 0.174 0.000 0.891 136 E CA -0.980 55.500 56.400 0.134 0.000 0.757 136 E CB 2.416 32.167 29.700 0.086 0.000 1.231 136 E HN 0.426 nan 8.360 nan 0.000 0.439 137 D N 1.512 121.988 120.400 0.127 0.000 2.351 137 D HA 0.217 4.861 4.640 0.007 0.000 0.251 137 D C -0.484 175.888 176.300 0.120 0.000 1.137 137 D CA -0.078 54.008 54.000 0.144 0.000 0.879 137 D CB 1.093 41.950 40.800 0.094 0.000 1.181 137 D HN 0.286 nan 8.370 nan 0.000 0.448 138 R N 2.096 122.714 120.500 0.197 0.000 2.514 138 R HA 0.294 4.639 4.340 0.007 0.000 0.301 138 R C -0.774 175.611 176.300 0.141 0.000 0.962 138 R CA -0.881 55.267 56.100 0.079 0.000 0.882 138 R CB 0.691 30.925 30.300 -0.110 0.000 1.143 138 R HN 0.251 nan 8.270 nan 0.000 0.452 139 L N 3.348 124.611 121.223 0.066 0.000 2.640 139 L HA 0.196 4.541 4.340 0.007 0.000 0.280 139 L C -1.062 175.897 176.870 0.149 0.000 1.229 139 L CA 1.418 56.307 54.840 0.083 0.000 0.919 139 L CB -0.054 42.027 42.059 0.037 0.000 1.168 139 L HN 0.741 nan 8.230 nan 0.000 0.496 140 T N 6.515 121.168 114.554 0.165 0.000 2.893 140 T HA 0.582 4.937 4.350 0.007 0.000 0.293 140 T C -0.262 174.555 174.700 0.196 0.000 1.027 140 T CA -0.556 61.685 62.100 0.235 0.000 0.988 140 T CB 1.392 70.414 68.868 0.257 0.000 1.043 140 T HN 0.558 nan 8.240 nan 0.000 0.461 141 L N 2.354 123.708 121.223 0.219 0.000 2.307 141 L HA 0.477 4.821 4.340 0.007 0.000 0.282 141 L C 0.305 177.301 176.870 0.210 0.000 1.051 141 L CA -0.807 54.134 54.840 0.169 0.000 0.804 141 L CB 0.959 43.090 42.059 0.120 0.000 1.197 141 L HN 0.527 nan 8.230 nan 0.000 0.431 142 D N 2.027 122.521 120.400 0.157 0.000 2.225 142 D HA 0.321 4.965 4.640 0.007 0.000 0.248 142 D C -1.153 175.213 176.300 0.110 0.000 1.096 142 D CA -0.034 54.056 54.000 0.150 0.000 0.863 142 D CB 2.404 43.267 40.800 0.106 0.000 1.156 142 D HN 0.190 nan 8.370 nan 0.000 0.450 143 V N 4.232 124.210 119.914 0.107 0.000 2.540 143 V HA 0.466 4.590 4.120 0.007 0.000 0.302 143 V C -1.022 175.106 176.094 0.057 0.000 1.035 143 V CA -0.441 61.899 62.300 0.067 0.000 0.873 143 V CB 1.885 33.736 31.823 0.046 0.000 0.992 143 V HN 0.281 nan 8.190 nan 0.000 0.428 144 V N 6.836 126.775 119.914 0.041 0.000 2.495 144 V HA 0.510 4.634 4.120 0.007 0.000 0.298 144 V C -0.327 175.779 176.094 0.020 0.000 1.031 144 V CA -0.543 61.776 62.300 0.032 0.000 0.871 144 V CB 2.163 34.004 31.823 0.030 0.000 0.988 144 V HN 0.729 nan 8.190 nan 0.000 0.432 145 V N 5.805 125.728 119.914 0.014 0.000 2.383 145 V HA 0.532 4.657 4.120 0.007 0.000 0.275 145 V C 0.144 176.242 176.094 0.006 0.000 1.036 145 V CA -0.583 61.721 62.300 0.006 0.000 0.889 145 V CB 1.202 33.024 31.823 -0.002 0.000 0.985 145 V HN 0.793 nan 8.190 nan 0.000 0.459 146 R N 3.623 124.126 120.500 0.004 0.000 2.480 146 R HA 0.571 4.915 4.340 0.007 0.000 0.306 146 R C -0.890 175.410 176.300 0.001 0.000 0.958 146 R CA -0.564 55.538 56.100 0.004 0.000 0.861 146 R CB 1.795 32.098 30.300 0.005 0.000 1.171 146 R HN 0.842 nan 8.270 nan 0.000 0.445 147 Q N 2.063 121.863 119.800 0.001 0.000 2.304 147 Q HA 0.397 4.741 4.340 0.007 0.000 0.270 147 Q C 0.023 176.023 176.000 -0.001 0.000 1.035 147 Q CA 0.188 55.990 55.803 -0.001 0.000 0.781 147 Q CB 1.831 30.568 28.738 -0.002 0.000 1.261 147 Q HN 0.844 nan 8.270 nan 0.000 0.444 148 G N 2.521 111.320 108.800 -0.002 0.000 2.198 148 G HA2 -0.189 3.776 3.960 0.007 0.000 0.260 148 G HA3 -0.189 3.776 3.960 0.007 0.000 0.260 148 G C 0.765 175.665 174.900 -0.001 0.000 1.025 148 G CA 0.519 45.618 45.100 -0.002 0.000 0.769 148 G HN 1.903 nan 8.290 nan 0.000 0.507 149 G N -1.346 107.454 108.800 -0.000 0.000 2.162 149 G HA2 -0.271 3.693 3.960 0.007 0.000 0.260 149 G HA3 -0.271 3.693 3.960 0.007 0.000 0.260 149 G C 0.329 175.231 174.900 0.003 0.000 0.976 149 G CA 1.313 46.413 45.100 0.001 0.000 0.655 149 G HN 1.392 nan 8.290 nan 0.000 0.533 150 R N 0.175 120.676 120.500 0.003 0.000 2.387 150 R HA 0.621 4.966 4.340 0.007 0.000 0.314 150 R C 0.541 176.844 176.300 0.005 0.000 0.958 150 R CA -1.138 54.964 56.100 0.004 0.000 0.846 150 R CB 0.490 30.792 30.300 0.003 0.000 1.147 150 R HN 0.189 nan 8.270 nan 0.000 0.447 151 I N 6.222 126.796 120.570 0.008 0.000 2.671 151 I HA -0.079 4.096 4.170 0.007 0.000 0.285 151 I C 1.444 177.567 176.117 0.009 0.000 1.148 151 I CA 0.064 61.370 61.300 0.010 0.000 1.386 151 I CB 0.775 38.783 38.000 0.014 0.000 1.406 151 I HN 0.561 nan 8.210 nan 0.000 0.540 152 V N 1.759 121.678 119.914 0.007 0.000 3.643 152 V HA 0.394 4.518 4.120 0.007 0.000 0.280 152 V C 0.462 176.561 176.094 0.007 0.000 1.351 152 V CA 0.275 62.578 62.300 0.006 0.000 1.073 152 V CB -0.136 31.688 31.823 0.002 0.000 0.863 152 V HN 0.830 nan 8.190 nan 0.000 0.436 153 N N 0.820 119.527 118.700 0.010 0.000 3.185 153 N HA 0.551 5.296 4.740 0.007 0.000 0.238 153 N C -1.440 174.084 175.510 0.024 0.000 1.451 153 N CA -0.465 52.593 53.050 0.014 0.000 0.888 153 N CB 2.505 40.994 38.487 0.002 0.000 1.413 153 N HN 0.610 nan 8.380 nan 0.000 0.511 154 R N -0.596 119.925 120.500 0.036 0.000 2.733 154 R HA 0.854 5.198 4.340 0.007 0.000 0.272 154 R C -0.482 175.867 176.300 0.082 0.000 1.029 154 R CA -1.118 55.016 56.100 0.056 0.000 0.888 154 R CB 0.830 31.170 30.300 0.066 0.000 1.251 154 R HN 0.592 nan 8.270 nan 0.000 0.464 155 G N -0.287 108.580 108.800 0.111 0.000 2.634 155 G HA2 0.673 4.637 3.960 0.007 0.000 0.309 155 G HA3 0.673 4.637 3.960 0.007 0.000 0.309 155 G C -2.051 172.994 174.900 0.241 0.000 1.299 155 G CA -0.539 44.647 45.100 0.144 0.000 0.798 155 G HN 0.780 nan 8.290 nan 0.000 0.490 156 W N -1.540 119.781 121.300 0.036 0.000 3.066 156 W HA 0.785 5.449 4.660 0.005 0.000 0.330 156 W C -1.364 175.191 176.519 0.059 0.000 1.253 156 W CA -1.144 56.228 57.345 0.045 0.000 1.187 156 W CB 1.163 30.647 29.460 0.040 0.000 1.434 156 W HN 1.623 nan 8.180 nan 0.000 0.572 157 A N 2.605 125.461 122.820 0.059 0.000 2.513 157 A HA 0.535 4.859 4.320 0.007 0.000 0.296 157 A C -0.380 177.311 177.584 0.178 0.000 1.052 157 A CA -0.217 51.731 52.037 -0.149 0.000 0.714 157 A CB 1.257 20.207 19.000 -0.083 0.000 1.279 157 A HN 1.225 nan 8.150 nan 0.000 0.397 158 L N 0.580 121.915 121.223 0.186 0.000 2.416 158 L HA 0.418 4.762 4.340 0.007 0.000 0.216 158 L C 0.990 177.995 176.870 0.225 0.000 1.098 158 L CA 1.556 56.596 54.840 0.334 0.000 0.840 158 L CB -0.370 41.993 42.059 0.507 0.000 0.981 158 L HN 0.554 nan 8.230 nan 0.000 0.462 159 N N -0.162 118.619 118.700 0.135 0.000 2.433 159 N HA 0.149 4.894 4.740 0.007 0.000 0.213 159 N C -0.393 175.157 175.510 0.067 0.000 1.032 159 N CA 1.022 54.131 53.050 0.099 0.000 1.047 159 N CB 0.333 38.876 38.487 0.092 0.000 1.293 159 N HN 0.565 nan 8.380 nan 0.000 0.524 160 E N -1.247 118.984 120.200 0.052 0.000 2.413 160 E HA 0.463 4.818 4.350 0.007 0.000 0.277 160 E C -1.478 175.148 176.600 0.043 0.000 0.958 160 E CA -0.771 55.665 56.400 0.060 0.000 0.779 160 E CB 2.366 32.124 29.700 0.097 0.000 1.278 160 E HN -0.185 nan 8.360 nan 0.000 0.456 161 V N 1.128 121.073 119.914 0.052 0.000 2.350 161 V HA 0.518 4.642 4.120 0.007 0.000 0.276 161 V C -0.439 175.712 176.094 0.095 0.000 1.028 161 V CA -0.644 61.688 62.300 0.053 0.000 0.860 161 V CB 1.333 33.179 31.823 0.038 0.000 0.990 161 V HN 0.644 nan 8.190 nan 0.000 0.453 162 S N 5.743 121.530 115.700 0.145 0.000 2.461 162 S HA 0.595 5.070 4.470 0.007 0.000 0.322 162 S C -0.800 173.914 174.600 0.190 0.000 1.063 162 S CA -0.536 57.792 58.200 0.215 0.000 1.120 162 S CB 0.562 63.971 63.200 0.348 0.000 0.968 162 S HN 0.616 nan 8.310 nan 0.000 0.467 163 L N 5.511 126.816 121.223 0.136 0.000 2.289 163 L HA 0.687 5.032 4.340 0.007 0.000 0.285 163 L C -0.581 176.371 176.870 0.136 0.000 1.049 163 L CA 0.412 55.311 54.840 0.099 0.000 0.804 163 L CB 0.969 43.068 42.059 0.067 0.000 1.195 163 L HN 0.693 nan 8.230 nan 0.000 0.428 164 E N 3.557 123.837 120.200 0.133 0.000 2.356 164 E HA 0.282 4.636 4.350 0.007 0.000 0.275 164 E C -1.270 175.399 176.600 0.115 0.000 0.904 164 E CA -1.188 55.309 56.400 0.161 0.000 0.757 164 E CB 1.831 31.688 29.700 0.261 0.000 1.232 164 E HN 0.435 nan 8.360 nan 0.000 0.442 165 K N 0.711 121.174 120.400 0.106 0.000 2.548 165 K HA -0.127 4.197 4.320 0.007 0.000 0.277 165 K C 1.049 177.690 176.600 0.069 0.000 1.001 165 K CA 0.740 57.075 56.287 0.080 0.000 1.102 165 K CB 0.334 32.875 32.500 0.068 0.000 0.848 165 K HN 0.739 nan 8.250 nan 0.000 0.487 166 G N 4.935 113.762 108.800 0.046 0.000 2.551 166 G HA2 -0.027 3.938 3.960 0.007 0.000 0.214 166 G HA3 -0.027 3.938 3.960 0.007 0.000 0.214 166 G C -1.727 173.165 174.900 -0.013 0.000 1.250 166 G CA 0.082 45.197 45.100 0.025 0.000 0.825 166 G HN 0.583 nan 8.290 nan 0.000 0.549 167 P HA 0.349 nan 4.420 nan 0.000 0.292 167 P C 0.147 177.392 177.300 -0.091 0.000 1.287 167 P CA -0.575 62.442 63.100 -0.139 0.000 0.800 167 P CB 1.669 33.158 31.700 -0.351 0.000 0.945 168 R N 1.797 122.265 120.500 -0.053 0.000 2.249 168 R HA -0.054 4.290 4.340 0.007 0.000 0.230 168 R C 1.001 177.281 176.300 -0.033 0.000 1.121 168 R CA 0.553 56.636 56.100 -0.028 0.000 0.997 168 R CB -1.378 28.913 30.300 -0.016 0.000 0.867 168 R HN 0.569 nan 8.270 nan 0.000 0.465 169 L N -1.121 120.068 121.223 -0.057 0.000 2.360 169 L HA 0.543 4.888 4.340 0.007 0.000 0.276 169 L C 0.631 177.480 176.870 -0.036 0.000 1.121 169 L CA 0.369 55.183 54.840 -0.044 0.000 0.845 169 L CB 1.111 43.143 42.059 -0.045 0.000 1.143 169 L HN 0.285 nan 8.230 nan 0.000 0.452 170 G N 1.891 110.684 108.800 -0.011 0.000 2.482 170 G HA2 -0.048 3.917 3.960 0.007 0.000 0.214 170 G HA3 -0.048 3.917 3.960 0.007 0.000 0.214 170 G C -1.056 173.854 174.900 0.016 0.000 1.271 170 G CA -0.339 44.766 45.100 0.007 0.000 0.944 170 G HN 0.988 nan 8.290 nan 0.000 0.568 171 V N 0.289 120.227 119.914 0.040 0.000 3.007 171 V HA 0.745 4.869 4.120 0.007 0.000 0.311 171 V C -0.202 175.944 176.094 0.085 0.000 1.120 171 V CA -0.819 61.514 62.300 0.054 0.000 0.980 171 V CB 1.813 33.659 31.823 0.040 0.000 1.033 171 V HN 0.983 nan 8.190 nan 0.000 0.429 172 L N 4.389 125.670 121.223 0.097 0.000 2.264 172 L HA 0.679 5.023 4.340 0.007 0.000 0.289 172 L C 0.604 177.542 176.870 0.114 0.000 1.044 172 L CA -0.153 54.749 54.840 0.104 0.000 0.807 172 L CB 1.082 43.202 42.059 0.102 0.000 1.192 172 L HN 0.840 nan 8.230 nan 0.000 0.425 173 G N 4.195 113.048 108.800 0.087 0.000 2.372 173 G HA2 0.492 4.456 3.960 0.007 0.000 0.283 173 G HA3 0.492 4.456 3.960 0.007 0.000 0.283 173 G C -1.038 173.881 174.900 0.031 0.000 1.177 173 G CA -0.233 44.910 45.100 0.072 0.000 0.842 173 G HN 0.445 nan 8.290 nan 0.000 0.503 174 V N 1.869 121.770 119.914 -0.021 0.000 3.049 174 V HA 0.525 4.650 4.120 0.007 0.000 0.309 174 V C -0.730 175.230 176.094 -0.222 0.000 1.148 174 V CA -0.584 61.661 62.300 -0.090 0.000 0.990 174 V CB 2.636 34.438 31.823 -0.034 0.000 1.039 174 V HN 0.594 nan 8.190 nan 0.000 0.430 175 V N 4.458 124.266 119.914 -0.178 0.000 2.487 175 V HA 0.547 4.671 4.120 0.007 0.000 0.298 175 V C -0.397 175.593 176.094 -0.174 0.000 1.028 175 V CA -0.641 61.535 62.300 -0.206 0.000 0.860 175 V CB 1.888 33.640 31.823 -0.119 0.000 0.991 175 V HN 0.564 nan 8.190 nan 0.000 0.427 176 V N 4.805 124.596 119.914 -0.205 0.000 2.472 176 V HA 0.541 4.666 4.120 0.007 0.000 0.290 176 V C -0.308 175.753 176.094 -0.054 0.000 1.037 176 V CA -0.529 61.709 62.300 -0.102 0.000 0.908 176 V CB 1.810 33.593 31.823 -0.067 0.000 0.985 176 V HN 1.032 nan 8.190 nan 0.000 0.454 177 E N 3.872 124.058 120.200 -0.023 0.000 2.248 177 E HA 0.552 4.906 4.350 0.007 0.000 0.267 177 E C 0.080 176.683 176.600 0.006 0.000 0.877 177 E CA -0.599 55.794 56.400 -0.011 0.000 0.759 177 E CB 2.643 32.334 29.700 -0.015 0.000 1.182 177 E HN 0.433 nan 8.360 nan 0.000 0.418 178 I N 0.285 120.862 120.570 0.010 0.000 3.098 178 I HA 0.062 4.236 4.170 0.007 0.000 0.241 178 I C 0.154 176.278 176.117 0.013 0.000 1.081 178 I CA 0.185 61.496 61.300 0.018 0.000 1.487 178 I CB 0.524 38.542 38.000 0.030 0.000 1.366 178 I HN 0.446 nan 8.210 nan 0.000 0.463 179 D N 0.930 121.335 120.400 0.008 0.000 2.863 179 D HA 0.304 4.949 4.640 0.007 0.000 0.323 179 D C 0.507 176.809 176.300 0.003 0.000 1.286 179 D CA 0.238 54.242 54.000 0.007 0.000 0.921 179 D CB 0.671 41.476 40.800 0.008 0.000 1.024 179 D HN 0.527 nan 8.370 nan 0.000 0.505 180 G N 1.797 110.598 108.800 0.002 0.000 2.143 180 G HA2 -0.260 3.704 3.960 0.007 0.000 0.248 180 G HA3 -0.260 3.704 3.960 0.007 0.000 0.248 180 G C 0.349 175.246 174.900 -0.005 0.000 0.991 180 G CA -0.238 44.861 45.100 -0.001 0.000 0.689 180 G HN 0.270 nan 8.290 nan 0.000 0.522 181 R N -0.127 120.369 120.500 -0.006 0.000 2.621 181 R HA 0.471 4.815 4.340 0.007 0.000 0.284 181 R C -2.842 173.449 176.300 -0.014 0.000 0.998 181 R CA -1.962 54.131 56.100 -0.011 0.000 0.895 181 R CB 2.181 32.474 30.300 -0.012 0.000 1.195 181 R HN 0.134 nan 8.270 nan 0.000 0.450 182 P HA 0.054 nan 4.420 nan 0.000 0.276 182 P C 0.344 177.628 177.300 -0.027 0.000 1.235 182 P CA -0.112 62.970 63.100 -0.030 0.000 0.772 182 P CB 1.460 33.138 31.700 -0.036 0.000 0.871 183 V N 2.401 122.304 119.914 -0.018 0.000 2.922 183 V HA 0.139 4.264 4.120 0.007 0.000 0.242 183 V C 0.393 176.498 176.094 0.018 0.000 1.094 183 V CA 1.286 63.587 62.300 0.002 0.000 1.106 183 V CB 0.352 32.210 31.823 0.058 0.000 0.799 183 V HN 0.659 nan 8.190 nan 0.000 0.474 184 S N -0.877 114.816 115.700 -0.011 0.000 2.565 184 S HA 0.755 5.229 4.470 0.007 0.000 0.274 184 S C -0.915 173.509 174.600 -0.295 0.000 1.144 184 S CA -0.004 58.178 58.200 -0.031 0.000 0.849 184 S CB 1.661 65.004 63.200 0.238 0.000 1.103 184 S HN 0.623 nan 8.310 nan 0.000 0.455 185 A N 1.905 124.579 122.820 -0.243 0.000 2.331 185 A HA 0.990 5.314 4.320 0.007 0.000 0.320 185 A C -0.971 176.488 177.584 -0.208 0.000 1.138 185 A CA -0.595 51.250 52.037 -0.321 0.000 0.790 185 A CB 0.163 19.094 19.000 -0.114 0.000 1.206 185 A HN 1.028 nan 8.150 nan 0.000 0.470 186 F N -0.143 119.838 119.950 0.053 0.000 2.817 186 F HA 0.749 5.280 4.527 0.007 0.000 0.317 186 F C 0.188 176.023 175.800 0.058 0.000 1.168 186 F CA -1.033 57.003 58.000 0.060 0.000 0.911 186 F CB 0.568 39.605 39.000 0.061 0.000 1.337 186 F HN 0.770 nan 8.300 nan 0.000 0.464 187 G N -0.673 108.362 108.800 0.391 0.000 2.425 187 G HA2 0.647 4.611 3.960 0.007 0.000 0.302 187 G HA3 0.647 4.611 3.960 0.007 0.000 0.302 187 G C -0.992 174.075 174.900 0.278 0.000 1.159 187 G CA -0.232 45.033 45.100 0.276 0.000 0.865 187 G HN 1.647 nan 8.290 nan 0.000 0.515 188 C N -0.377 119.041 119.300 0.197 0.000 3.275 188 C HA 0.532 4.997 4.460 0.007 0.000 0.340 188 C C 0.363 175.404 174.990 0.086 0.000 1.366 188 C CA -0.818 58.266 59.018 0.109 0.000 1.227 188 C CB 1.254 29.088 27.740 0.157 0.000 1.512 188 C HN 0.514 nan 8.230 nan 0.000 0.461 189 D N 0.433 120.862 120.400 0.049 0.000 2.277 189 D HA 0.425 5.069 4.640 0.007 0.000 0.208 189 D C 1.064 177.418 176.300 0.090 0.000 0.962 189 D CA 2.358 56.396 54.000 0.063 0.000 0.865 189 D CB 0.339 41.170 40.800 0.051 0.000 0.939 189 D HN 1.255 nan 8.370 nan 0.000 0.510 190 G N -1.663 107.191 108.800 0.090 0.000 2.323 190 G HA2 0.369 4.334 3.960 0.007 0.000 0.291 190 G HA3 0.369 4.334 3.960 0.007 0.000 0.291 190 G C -1.932 173.033 174.900 0.108 0.000 1.278 190 G CA -0.563 44.603 45.100 0.111 0.000 0.860 190 G HN -0.060 nan 8.290 nan 0.000 0.504 191 V N 0.534 120.509 119.914 0.102 0.000 2.733 191 V HA 0.596 4.721 4.120 0.007 0.000 0.306 191 V C -0.893 175.236 176.094 0.058 0.000 1.084 191 V CA -0.858 61.495 62.300 0.089 0.000 0.905 191 V CB 1.709 33.608 31.823 0.126 0.000 1.010 191 V HN 0.693 nan 8.190 nan 0.000 0.424 192 L N 4.784 126.016 121.223 0.017 0.000 2.295 192 L HA 0.635 4.979 4.340 0.007 0.000 0.285 192 L C -0.217 176.671 176.870 0.029 0.000 1.035 192 L CA -0.215 54.637 54.840 0.020 0.000 0.806 192 L CB 1.795 43.829 42.059 -0.041 0.000 1.214 192 L HN 0.476 nan 8.230 nan 0.000 0.426 193 V N 2.934 122.874 119.914 0.044 0.000 2.378 193 V HA 0.557 4.681 4.120 0.007 0.000 0.288 193 V C 0.097 176.216 176.094 0.043 0.000 1.016 193 V CA -0.468 61.857 62.300 0.041 0.000 0.840 193 V CB 1.555 33.404 31.823 0.044 0.000 0.994 193 V HN 0.858 nan 8.190 nan 0.000 0.431 194 S N 3.642 119.362 115.700 0.034 0.000 2.542 194 S HA 0.727 5.201 4.470 0.007 0.000 0.293 194 S C 0.090 174.706 174.600 0.027 0.000 1.089 194 S CA -0.177 58.043 58.200 0.034 0.000 0.961 194 S CB 2.001 65.216 63.200 0.025 0.000 1.062 194 S HN 0.966 nan 8.310 nan 0.000 0.483 195 T N 1.915 116.487 114.554 0.030 0.000 2.788 195 T HA 0.412 4.767 4.350 0.007 0.000 0.287 195 T C -1.945 172.737 174.700 -0.031 0.000 1.007 195 T CA -1.264 60.843 62.100 0.012 0.000 1.005 195 T CB 0.128 69.016 68.868 0.033 0.000 1.012 195 T HN 0.399 nan 8.240 nan 0.000 0.530 196 P HA -0.085 nan 4.420 nan 0.000 0.216 196 P C 1.610 178.786 177.300 -0.207 0.000 1.150 196 P CA 1.205 64.231 63.100 -0.123 0.000 0.843 196 P CB -0.277 31.345 31.700 -0.131 0.000 0.787 197 T N -1.191 113.251 114.554 -0.186 0.000 2.777 197 T HA -0.075 4.279 4.350 0.007 0.000 0.266 197 T C 1.933 176.557 174.700 -0.126 0.000 1.040 197 T CA 1.736 63.715 62.100 -0.201 0.000 1.141 197 T CB -1.186 67.596 68.868 -0.143 0.000 0.868 197 T HN 0.200 nan 8.240 nan 0.000 0.444 198 G N 1.119 109.891 108.800 -0.047 0.000 2.679 198 G HA2 -0.098 3.866 3.960 0.007 0.000 0.212 198 G HA3 -0.098 3.866 3.960 0.007 0.000 0.212 198 G C 1.731 176.617 174.900 -0.023 0.000 1.137 198 G CA 0.975 46.069 45.100 -0.009 0.000 0.787 198 G HN 0.602 nan 8.290 nan 0.000 0.534 199 S N 0.868 116.528 115.700 -0.068 0.000 2.442 199 S HA -0.147 4.327 4.470 0.007 0.000 0.236 199 S C 2.189 176.798 174.600 0.015 0.000 1.007 199 S CA 1.875 60.060 58.200 -0.025 0.000 0.965 199 S CB -0.666 62.509 63.200 -0.041 0.000 0.773 199 S HN 0.386 nan 8.310 nan 0.000 0.504 200 T N -1.465 113.010 114.554 -0.131 0.000 3.129 200 T HA 0.654 5.009 4.350 0.007 0.000 0.251 200 T C 0.977 175.665 174.700 -0.020 0.000 1.117 200 T CA 0.242 62.219 62.100 -0.205 0.000 1.034 200 T CB -0.012 68.357 68.868 -0.833 0.000 0.968 200 T HN 0.579 nan 8.240 nan 0.000 0.526 201 A N 0.809 123.668 122.820 0.065 0.000 3.711 201 A HA 0.539 4.864 4.320 0.007 0.000 0.185 201 A C 1.389 179.134 177.584 0.268 0.000 1.697 201 A CA -0.356 51.770 52.037 0.149 0.000 1.787 201 A CB -1.079 17.986 19.000 0.109 0.000 1.545 201 A HN 0.155 nan 8.150 nan 0.000 0.553 202 Y N 0.646 120.995 120.300 0.082 0.000 2.193 202 Y HA -0.194 4.360 4.550 0.008 0.000 0.285 202 Y C 2.637 178.582 175.900 0.075 0.000 1.166 202 Y CA 1.391 59.535 58.100 0.072 0.000 1.181 202 Y CB -0.914 37.568 38.460 0.037 0.000 0.976 202 Y HN 0.424 nan 8.280 nan 0.000 0.520 203 A N -0.450 122.413 122.820 0.071 0.000 1.902 203 A HA -0.235 4.090 4.320 0.007 0.000 0.217 203 A C 2.243 179.818 177.584 -0.015 0.000 1.181 203 A CA 1.535 53.549 52.037 -0.038 0.000 0.623 203 A CB -1.547 17.459 19.000 0.009 0.000 0.818 203 A HN 0.520 nan 8.150 nan 0.000 0.443 204 F N 1.663 121.590 119.950 -0.038 0.000 2.065 204 F HA -0.223 4.310 4.527 0.010 0.000 0.298 204 F C 2.596 178.375 175.800 -0.036 0.000 1.112 204 F CA 2.104 60.085 58.000 -0.033 0.000 1.212 204 F CB -0.389 38.623 39.000 0.021 0.000 0.975 204 F HN 0.219 nan 8.300 nan 0.000 0.476 205 S N 0.205 115.991 115.700 0.144 0.000 2.400 205 S HA -0.194 4.281 4.470 0.007 0.000 0.232 205 S C 2.024 176.541 174.600 -0.137 0.000 1.025 205 S CA 1.069 59.300 58.200 0.052 0.000 0.993 205 S CB -0.812 62.524 63.200 0.227 0.000 0.808 205 S HN 0.514 nan 8.310 nan 0.000 0.478 206 A N 0.058 122.741 122.820 -0.229 0.000 2.251 206 A HA 0.533 4.857 4.320 0.007 0.000 0.209 206 A C 1.541 178.972 177.584 -0.256 0.000 1.187 206 A CA 0.727 52.597 52.037 -0.278 0.000 0.823 206 A CB -0.410 18.352 19.000 -0.397 0.000 0.846 206 A HN 0.854 nan 8.150 nan 0.000 0.486 207 G N -2.176 106.444 108.800 -0.300 0.000 2.183 207 G HA2 0.060 4.025 3.960 0.007 0.000 0.168 207 G HA3 0.060 4.025 3.960 0.007 0.000 0.168 207 G C 0.591 175.322 174.900 -0.281 0.000 1.008 207 G CA -0.029 44.886 45.100 -0.308 0.000 0.677 207 G HN 1.207 nan 8.290 nan 0.000 0.498 208 G N 0.404 109.056 108.800 -0.247 0.000 2.572 208 G HA2 0.653 4.617 3.960 0.007 0.000 0.261 208 G HA3 0.653 4.617 3.960 0.007 0.000 0.261 208 G C -1.407 173.436 174.900 -0.096 0.000 1.197 208 G CA -0.480 44.535 45.100 -0.140 0.000 0.870 208 G HN 0.238 nan 8.290 nan 0.000 0.548 209 P HA 0.306 nan 4.420 nan 0.000 0.276 209 P C -0.567 176.808 177.300 0.125 0.000 1.261 209 P CA -0.497 62.631 63.100 0.047 0.000 0.800 209 P CB 1.197 32.924 31.700 0.045 0.000 1.066 210 V N 1.631 121.662 119.914 0.195 0.000 2.407 210 V HA 0.202 4.326 4.120 0.007 0.000 0.278 210 V C 0.255 176.506 176.094 0.262 0.000 1.037 210 V CA -0.376 62.056 62.300 0.220 0.000 0.900 210 V CB 0.734 32.720 31.823 0.273 0.000 0.983 210 V HN 0.311 nan 8.190 nan 0.000 0.459 211 L N 4.469 125.754 121.223 0.104 0.000 2.317 211 L HA 0.476 4.820 4.340 0.007 0.000 0.281 211 L C -0.082 176.709 176.870 -0.132 0.000 1.024 211 L CA -0.231 54.671 54.840 0.103 0.000 0.810 211 L CB 1.455 43.511 42.059 -0.005 0.000 1.240 211 L HN 0.576 nan 8.230 nan 0.000 0.427 212 W N 4.401 125.493 121.300 -0.347 0.000 2.218 212 W HA 0.168 4.835 4.660 0.011 0.000 0.326 212 W C -1.261 174.937 176.519 -0.534 0.000 1.276 212 W CA -1.163 55.842 57.345 -0.567 0.000 1.210 212 W CB 1.494 30.810 29.460 -0.240 0.000 1.143 212 W HN 0.451 nan 8.180 nan 0.000 0.563 213 P HA -0.156 nan 4.420 nan 0.000 0.226 213 P C 0.678 177.828 177.300 -0.249 0.000 1.153 213 P CA 1.488 64.314 63.100 -0.457 0.000 0.777 213 P CB 0.052 31.425 31.700 -0.545 0.000 0.794 214 D N -1.010 119.315 120.400 -0.126 0.000 2.340 214 D HA -0.004 4.641 4.640 0.007 0.000 0.220 214 D C 0.673 176.948 176.300 -0.041 0.000 1.039 214 D CA -0.279 53.681 54.000 -0.068 0.000 0.866 214 D CB -0.666 40.127 40.800 -0.012 0.000 0.913 214 D HN 0.112 nan 8.370 nan 0.000 0.523 215 L N 1.156 122.356 121.223 -0.039 0.000 2.397 215 L HA 0.271 4.615 4.340 0.007 0.000 0.271 215 L C -0.321 176.528 176.870 -0.035 0.000 1.148 215 L CA -0.135 54.691 54.840 -0.023 0.000 0.825 215 L CB 0.776 42.832 42.059 -0.005 0.000 1.117 215 L HN -0.130 nan 8.230 nan 0.000 0.456 216 E N 4.667 124.856 120.200 -0.019 0.000 2.063 216 E HA 0.684 5.039 4.350 0.007 0.000 0.265 216 E C -0.882 175.716 176.600 -0.003 0.000 0.919 216 E CA -0.394 55.999 56.400 -0.011 0.000 0.756 216 E CB 1.121 30.818 29.700 -0.004 0.000 1.120 216 E HN 0.796 nan 8.360 nan 0.000 0.414 217 A N 3.277 126.097 122.820 -0.001 0.000 2.564 217 A HA 0.666 4.990 4.320 0.007 0.000 0.291 217 A C -1.486 176.104 177.584 0.011 0.000 1.102 217 A CA -0.674 51.367 52.037 0.007 0.000 0.660 217 A CB 1.079 20.082 19.000 0.006 0.000 1.283 217 A HN 0.476 nan 8.150 nan 0.000 0.430 218 I N 0.363 120.943 120.570 0.018 0.000 2.569 218 I HA 0.557 4.732 4.170 0.007 0.000 0.296 218 I C -1.161 174.969 176.117 0.022 0.000 1.028 218 I CA -0.868 60.446 61.300 0.023 0.000 1.082 218 I CB 1.952 39.970 38.000 0.030 0.000 1.264 218 I HN 0.583 nan 8.210 nan 0.000 0.429 219 L N 7.309 128.544 121.223 0.020 0.000 2.356 219 L HA 0.657 5.001 4.340 0.007 0.000 0.277 219 L C -1.148 175.733 176.870 0.018 0.000 0.996 219 L CA -0.411 54.439 54.840 0.016 0.000 0.822 219 L CB 1.799 43.862 42.059 0.007 0.000 1.256 219 L HN 0.312 nan 8.230 nan 0.000 0.413 220 V N 5.704 125.630 119.914 0.020 0.000 2.409 220 V HA 0.565 4.689 4.120 0.007 0.000 0.291 220 V C -0.554 175.538 176.094 -0.002 0.000 1.020 220 V CA -0.645 61.670 62.300 0.024 0.000 0.848 220 V CB 1.655 33.508 31.823 0.049 0.000 0.990 220 V HN 0.530 nan 8.190 nan 0.000 0.430 221 V N 7.019 126.918 119.914 -0.024 0.000 2.376 221 V HA 0.369 4.494 4.120 0.007 0.000 0.287 221 V C -2.470 173.580 176.094 -0.074 0.000 1.015 221 V CA -2.091 60.163 62.300 -0.076 0.000 0.834 221 V CB 1.882 33.636 31.823 -0.115 0.000 1.001 221 V HN 0.701 nan 8.190 nan 0.000 0.428 222 P HA 0.039 nan 4.420 nan 0.000 0.263 222 P C -0.338 176.857 177.300 -0.175 0.000 1.195 222 P CA 0.330 63.368 63.100 -0.103 0.000 0.762 222 P CB 0.235 31.765 31.700 -0.285 0.000 0.799 223 N N 3.751 122.376 118.700 -0.125 0.000 2.462 223 N HA 0.059 4.803 4.740 0.007 0.000 0.242 223 N C -0.451 174.984 175.510 -0.124 0.000 1.010 223 N CA -0.400 52.565 53.050 -0.143 0.000 0.939 223 N CB -0.358 38.068 38.487 -0.102 0.000 1.127 223 N HN 0.254 nan 8.380 nan 0.000 0.509 224 N N 1.384 119.994 118.700 -0.149 0.000 2.705 224 N HA -0.205 4.540 4.740 0.007 0.000 0.255 224 N C -0.946 174.476 175.510 -0.147 0.000 1.008 224 N CA 0.725 53.702 53.050 -0.121 0.000 0.742 224 N CB -1.157 37.298 38.487 -0.055 0.000 0.906 224 N HN 0.606 nan 8.380 nan 0.000 0.541 225 A N 0.668 123.305 122.820 -0.305 0.000 2.454 225 A HA 0.071 4.396 4.320 0.007 0.000 0.260 225 A C 0.665 178.094 177.584 -0.259 0.000 1.106 225 A CA -0.127 51.610 52.037 -0.500 0.000 0.780 225 A CB 0.149 18.458 19.000 -1.151 0.000 1.044 225 A HN 0.465 nan 8.150 nan 0.000 0.498 226 H N 2.148 121.105 119.070 -0.188 0.000 3.045 226 H HA 0.468 5.028 4.556 0.007 0.000 0.254 226 H C -0.020 175.274 175.328 -0.056 0.000 1.747 226 H CA 0.802 56.798 56.048 -0.087 0.000 1.444 226 H CB -0.329 29.423 29.762 -0.016 0.000 1.778 226 H HN 0.814 nan 8.280 nan 0.000 0.544 227 A N 3.066 125.730 122.820 -0.260 0.000 2.608 227 A HA 0.173 4.498 4.320 0.007 0.000 0.292 227 A C -0.339 177.162 177.584 -0.139 0.000 1.066 227 A CA -0.664 51.290 52.037 -0.138 0.000 0.676 227 A CB 0.658 19.670 19.000 0.019 0.000 1.277 227 A HN 0.380 nan 8.150 nan 0.000 0.413 228 L N 0.161 121.357 121.223 -0.044 0.000 2.017 228 L HA 0.089 4.434 4.340 0.007 0.000 0.208 228 L C 0.914 177.810 176.870 0.043 0.000 1.073 228 L CA 2.076 56.911 54.840 -0.010 0.000 0.745 228 L CB -0.774 41.305 42.059 0.033 0.000 0.894 228 L HN 0.675 nan 8.230 nan 0.000 0.432 229 F N -0.171 119.757 119.950 -0.037 0.000 2.350 229 F HA 0.550 5.082 4.527 0.008 0.000 0.365 229 F C 0.811 176.582 175.800 -0.048 0.000 1.122 229 F CA -0.604 57.386 58.000 -0.018 0.000 1.139 229 F CB 0.879 39.898 39.000 0.032 0.000 1.220 229 F HN -0.036 nan 8.300 nan 0.000 0.499 230 G N 6.429 114.858 108.800 -0.620 0.000 4.658 230 G HA2 0.159 4.123 3.960 0.007 0.000 0.279 230 G HA3 0.159 4.123 3.960 0.007 0.000 0.279 230 G C 0.020 174.521 174.900 -0.665 0.000 0.997 230 G CA -0.562 44.145 45.100 -0.655 0.000 0.765 230 G HN 0.470 nan 8.290 nan 0.000 0.442 231 R N 0.721 120.633 120.500 -0.981 0.000 2.641 231 R HA 0.271 4.615 4.340 0.007 0.000 0.269 231 R C -2.446 173.608 176.300 -0.409 0.000 1.074 231 R CA -1.145 54.598 56.100 -0.594 0.000 1.133 231 R CB 0.432 30.451 30.300 -0.469 0.000 1.029 231 R HN 0.087 nan 8.270 nan 0.000 0.488 232 P HA 0.111 nan 4.420 nan 0.000 0.272 232 P C -0.673 176.611 177.300 -0.027 0.000 1.230 232 P CA 0.185 63.221 63.100 -0.106 0.000 0.788 232 P CB 0.678 32.327 31.700 -0.086 0.000 0.949 233 M N 0.761 120.374 119.600 0.021 0.000 2.446 233 M HA 0.462 4.947 4.480 0.007 0.000 0.294 233 M C -1.298 175.030 176.300 0.047 0.000 1.158 233 M CA -0.833 54.510 55.300 0.071 0.000 0.899 233 M CB 2.581 35.253 32.600 0.120 0.000 1.687 233 M HN -0.078 nan 8.290 nan 0.000 0.455 234 V N 0.857 120.798 119.914 0.045 0.000 2.588 234 V HA 0.683 4.807 4.120 0.007 0.000 0.304 234 V C -0.412 175.701 176.094 0.032 0.000 1.042 234 V CA -0.524 61.795 62.300 0.033 0.000 0.877 234 V CB 2.078 33.916 31.823 0.026 0.000 0.996 234 V HN 0.900 nan 8.190 nan 0.000 0.425 235 T N 2.128 116.699 114.554 0.028 0.000 2.916 235 T HA 0.516 4.871 4.350 0.007 0.000 0.292 235 T C 0.142 174.854 174.700 0.020 0.000 1.064 235 T CA -0.271 61.844 62.100 0.026 0.000 1.011 235 T CB 1.821 70.707 68.868 0.030 0.000 1.152 235 T HN 0.998 nan 8.240 nan 0.000 0.510 236 S N 2.519 118.229 115.700 0.017 0.000 2.584 236 S HA 0.198 4.672 4.470 0.007 0.000 0.270 236 S C -1.660 172.951 174.600 0.017 0.000 1.346 236 S CA -0.797 57.412 58.200 0.014 0.000 1.018 236 S CB 0.373 63.580 63.200 0.012 0.000 0.899 236 S HN 0.546 nan 8.310 nan 0.000 0.542 237 P HA 0.056 nan 4.420 nan 0.000 0.237 237 P C 0.455 177.769 177.300 0.023 0.000 1.178 237 P CA 0.729 63.842 63.100 0.021 0.000 0.766 237 P CB -0.011 31.700 31.700 0.019 0.000 0.876 238 E N -0.401 119.810 120.200 0.020 0.000 2.442 238 E HA 0.191 4.545 4.350 0.007 0.000 0.195 238 E C 0.963 177.575 176.600 0.020 0.000 1.030 238 E CA -0.163 56.248 56.400 0.019 0.000 0.869 238 E CB -0.090 29.619 29.700 0.015 0.000 0.857 238 E HN 0.205 nan 8.360 nan 0.000 0.505 239 A N 0.277 123.110 122.820 0.021 0.000 2.313 239 A HA 0.407 4.732 4.320 0.007 0.000 0.261 239 A C 0.092 177.690 177.584 0.024 0.000 1.090 239 A CA -0.207 51.843 52.037 0.021 0.000 0.807 239 A CB 0.629 19.642 19.000 0.022 0.000 1.055 239 A HN 0.042 nan 8.150 nan 0.000 0.492 240 T N 2.280 116.847 114.554 0.022 0.000 2.792 240 T HA 0.502 4.857 4.350 0.007 0.000 0.280 240 T C -0.329 174.384 174.700 0.023 0.000 0.990 240 T CA -0.185 61.928 62.100 0.023 0.000 0.960 240 T CB 0.557 69.436 68.868 0.019 0.000 0.939 240 T HN 0.379 nan 8.240 nan 0.000 0.439 241 I N 2.879 123.465 120.570 0.026 0.000 2.336 241 I HA 0.674 4.849 4.170 0.007 0.000 0.292 241 I C 0.301 176.430 176.117 0.021 0.000 0.991 241 I CA -1.010 60.306 61.300 0.026 0.000 1.227 241 I CB 0.682 38.702 38.000 0.033 0.000 1.366 241 I HN 0.669 nan 8.210 nan 0.000 0.466 242 A N 7.525 130.353 122.820 0.014 0.000 2.365 242 A HA 0.910 5.234 4.320 0.007 0.000 0.318 242 A C -0.709 176.875 177.584 -0.001 0.000 1.091 242 A CA -0.519 51.523 52.037 0.007 0.000 0.763 242 A CB 1.437 20.439 19.000 0.002 0.000 1.248 242 A HN 0.629 nan 8.150 nan 0.000 0.442 243 I N 1.503 122.071 120.570 -0.002 0.000 2.439 243 I HA 0.277 4.451 4.170 0.007 0.000 0.285 243 I C -0.376 175.731 176.117 -0.016 0.000 1.021 243 I CA -0.069 61.224 61.300 -0.013 0.000 1.091 243 I CB 2.051 40.054 38.000 0.004 0.000 1.242 243 I HN 0.689 nan 8.210 nan 0.000 0.439 244 E N 6.093 126.273 120.200 -0.032 0.000 2.200 244 E HA 0.449 4.804 4.350 0.007 0.000 0.283 244 E C -0.694 175.890 176.600 -0.027 0.000 1.015 244 E CA -0.630 55.753 56.400 -0.028 0.000 0.819 244 E CB 1.769 31.449 29.700 -0.033 0.000 1.081 244 E HN 0.336 nan 8.360 nan 0.000 0.397 245 I N 2.747 123.309 120.570 -0.012 0.000 2.385 245 I HA 0.088 4.262 4.170 0.007 0.000 0.294 245 I C 0.758 176.873 176.117 -0.004 0.000 0.988 245 I CA -0.360 60.939 61.300 -0.001 0.000 1.265 245 I CB 1.231 39.236 38.000 0.008 0.000 1.388 245 I HN 0.628 nan 8.210 nan 0.000 0.480 246 E N 3.481 123.681 120.200 -0.000 0.000 2.568 246 E HA -0.047 4.308 4.350 0.007 0.000 0.262 246 E C 0.720 177.314 176.600 -0.010 0.000 0.961 246 E CA 0.132 56.529 56.400 -0.005 0.000 0.945 246 E CB 0.943 30.645 29.700 0.004 0.000 0.924 246 E HN 0.738 nan 8.360 nan 0.000 0.467 247 A N 4.425 127.236 122.820 -0.016 0.000 1.970 247 A HA -0.097 4.227 4.320 0.007 0.000 0.216 247 A C 1.357 178.923 177.584 -0.031 0.000 1.170 247 A CA 0.966 52.991 52.037 -0.019 0.000 0.645 247 A CB 0.252 19.242 19.000 -0.017 0.000 0.816 247 A HN 0.717 nan 8.150 nan 0.000 0.447 248 D N 0.070 120.447 120.400 -0.037 0.000 3.071 248 D HA 0.368 5.012 4.640 0.007 0.000 0.259 248 D C 0.403 176.647 176.300 -0.093 0.000 1.331 248 D CA 0.299 54.262 54.000 -0.061 0.000 0.861 248 D CB -0.205 40.563 40.800 -0.052 0.000 1.059 248 D HN 0.343 nan 8.370 nan 0.000 0.486 249 G N -0.636 108.111 108.800 -0.089 0.000 2.971 249 G HA2 0.279 4.244 3.960 0.007 0.000 0.235 249 G HA3 0.279 4.244 3.960 0.007 0.000 0.235 249 G C -0.102 174.683 174.900 -0.191 0.000 1.351 249 G CA -0.521 44.506 45.100 -0.122 0.000 1.039 249 G HN 0.282 nan 8.290 nan 0.000 0.563 250 H N 0.009 119.086 119.070 0.010 0.000 2.508 250 H HA 0.203 4.764 4.556 0.008 0.000 0.358 250 H C -0.384 174.948 175.328 0.007 0.000 1.212 250 H CA -0.422 55.631 56.048 0.009 0.000 1.356 250 H CB 0.891 30.661 29.762 0.012 0.000 1.525 250 H HN 0.321 nan 8.280 nan 0.000 0.578 251 D N 0.213 120.692 120.400 0.132 0.000 2.449 251 D HA 0.228 4.872 4.640 0.007 0.000 0.236 251 D C 0.187 176.526 176.300 0.065 0.000 1.149 251 D CA 0.279 54.320 54.000 0.069 0.000 0.878 251 D CB 0.770 41.597 40.800 0.044 0.000 1.198 251 D HN 0.590 nan 8.370 nan 0.000 0.446 252 A N 1.739 124.579 122.820 0.033 0.000 2.344 252 A HA 0.814 5.138 4.320 0.007 0.000 0.307 252 A C -0.736 176.831 177.584 -0.027 0.000 1.151 252 A CA -0.645 51.405 52.037 0.022 0.000 0.842 252 A CB 0.940 19.960 19.000 0.033 0.000 1.350 252 A HN 0.483 nan 8.150 nan 0.000 0.459 253 L N -0.127 121.063 121.223 -0.054 0.000 2.341 253 L HA 0.787 5.131 4.340 0.007 0.000 0.267 253 L C -0.596 176.134 176.870 -0.232 0.000 1.009 253 L CA -1.063 53.660 54.840 -0.196 0.000 0.819 253 L CB 1.860 43.753 42.059 -0.277 0.000 1.323 253 L HN 0.577 nan 8.230 nan 0.000 0.425 254 V N 0.825 120.518 119.914 -0.369 0.000 2.638 254 V HA 0.610 4.735 4.120 0.007 0.000 0.306 254 V C -1.497 174.319 176.094 -0.463 0.000 1.052 254 V CA -0.280 61.858 62.300 -0.270 0.000 0.885 254 V CB 1.794 33.556 31.823 -0.102 0.000 0.999 254 V HN 0.529 nan 8.190 nan 0.000 0.424 255 F N 4.704 124.653 119.950 -0.002 0.000 2.467 255 F HA 0.657 5.189 4.527 0.009 0.000 0.336 255 F C 0.308 176.081 175.800 -0.046 0.000 1.123 255 F CA -0.518 57.465 58.000 -0.028 0.000 0.964 255 F CB 1.603 40.588 39.000 -0.025 0.000 1.136 255 F HN 0.527 nan 8.300 nan 0.000 0.447 256 C N 2.909 122.239 119.300 0.050 0.000 2.329 256 C HA 0.321 4.785 4.460 0.007 0.000 0.329 256 C C -0.001 174.928 174.990 -0.102 0.000 1.275 256 C CA -0.999 57.974 59.018 -0.075 0.000 1.726 256 C CB 0.429 28.024 27.740 -0.242 0.000 2.291 256 C HN 0.942 nan 8.230 nan 0.000 0.514 257 D N 1.834 122.184 120.400 -0.084 0.000 2.811 257 D HA -0.172 4.473 4.640 0.007 0.000 0.231 257 D C 1.294 177.577 176.300 -0.029 0.000 1.157 257 D CA 2.089 56.048 54.000 -0.067 0.000 0.716 257 D CB -1.303 39.399 40.800 -0.162 0.000 1.077 257 D HN 1.393 nan 8.370 nan 0.000 0.428 258 G N -0.275 108.525 108.800 0.000 0.000 2.175 258 G HA2 -0.435 3.529 3.960 0.007 0.000 0.265 258 G HA3 -0.435 3.529 3.960 0.007 0.000 0.265 258 G C 1.009 175.897 174.900 -0.019 0.000 0.979 258 G CA 1.291 46.367 45.100 -0.040 0.000 0.663 258 G HN 0.719 nan 8.290 nan 0.000 0.533 259 R N -1.764 118.752 120.500 0.027 0.000 2.573 259 R HA 0.354 4.699 4.340 0.007 0.000 0.224 259 R C 0.863 177.205 176.300 0.070 0.000 0.904 259 R CA -0.409 55.714 56.100 0.038 0.000 0.995 259 R CB 0.536 30.841 30.300 0.007 0.000 1.430 259 R HN 0.251 nan 8.270 nan 0.000 0.631 260 R N 1.568 122.089 120.500 0.036 0.000 2.346 260 R HA 0.299 4.643 4.340 0.007 0.000 0.311 260 R C -1.040 175.265 176.300 0.008 0.000 0.983 260 R CA -0.437 55.666 56.100 0.006 0.000 0.880 260 R CB 1.925 32.180 30.300 -0.076 0.000 1.100 260 R HN 0.139 nan 8.270 nan 0.000 0.453 261 E N 4.271 124.458 120.200 -0.023 0.000 2.187 261 E HA 0.334 4.689 4.350 0.007 0.000 0.268 261 E C -1.016 175.488 176.600 -0.161 0.000 0.896 261 E CA -0.544 55.753 56.400 -0.172 0.000 0.766 261 E CB 1.333 30.948 29.700 -0.143 0.000 1.142 261 E HN 0.393 nan 8.360 nan 0.000 0.408 262 M N 4.091 123.561 119.600 -0.218 0.000 2.465 262 M HA 0.331 4.816 4.480 0.007 0.000 0.316 262 M C -0.714 175.487 176.300 -0.166 0.000 1.121 262 M CA -1.046 54.170 55.300 -0.140 0.000 0.934 262 M CB 2.003 34.544 32.600 -0.097 0.000 1.692 262 M HN 0.399 nan 8.290 nan 0.000 0.444 263 L N 4.371 125.531 121.223 -0.104 0.000 2.326 263 L HA 0.464 4.809 4.340 0.007 0.000 0.278 263 L C -1.222 175.611 176.870 -0.061 0.000 1.092 263 L CA -0.230 54.559 54.840 -0.085 0.000 0.810 263 L CB 0.735 42.764 42.059 -0.050 0.000 1.153 263 L HN 0.615 nan 8.230 nan 0.000 0.439 264 I N 7.272 127.810 120.570 -0.053 0.000 2.354 264 I HA 0.348 4.522 4.170 0.007 0.000 0.286 264 I C -2.147 173.964 176.117 -0.011 0.000 1.007 264 I CA -2.353 58.929 61.300 -0.030 0.000 1.167 264 I CB 1.172 39.156 38.000 -0.027 0.000 1.320 264 I HN 0.383 nan 8.210 nan 0.000 0.458 265 P HA 0.134 nan 4.420 nan 0.000 0.275 265 P C -0.198 177.104 177.300 0.003 0.000 1.228 265 P CA -0.371 62.729 63.100 0.000 0.000 0.786 265 P CB 0.901 32.600 31.700 -0.002 0.000 0.927 266 A N 2.287 125.111 122.820 0.006 0.000 2.566 266 A HA 0.352 4.676 4.320 0.007 0.000 0.245 266 A C 1.533 179.114 177.584 -0.005 0.000 1.056 266 A CA 0.902 52.940 52.037 0.001 0.000 0.757 266 A CB -1.648 17.346 19.000 -0.009 0.000 0.979 266 A HN 0.924 nan 8.150 nan 0.000 0.508 267 G N 2.139 110.935 108.800 -0.006 0.000 2.159 267 G HA2 -0.199 3.765 3.960 0.007 0.000 0.256 267 G HA3 -0.199 3.765 3.960 0.007 0.000 0.256 267 G C 0.437 175.333 174.900 -0.007 0.000 0.977 267 G CA 0.461 45.556 45.100 -0.008 0.000 0.652 267 G HN 1.488 nan 8.290 nan 0.000 0.531 268 S N -0.563 115.134 115.700 -0.005 0.000 2.681 268 S HA 0.708 5.182 4.470 0.007 0.000 0.270 268 S C 0.344 174.941 174.600 -0.005 0.000 1.209 268 S CA -0.274 57.924 58.200 -0.004 0.000 0.988 268 S CB 1.944 65.142 63.200 -0.004 0.000 1.006 268 S HN 0.738 nan 8.310 nan 0.000 0.558 269 R N 0.553 121.051 120.500 -0.003 0.000 2.439 269 R HA 0.488 4.832 4.340 0.007 0.000 0.310 269 R C -1.524 174.777 176.300 0.001 0.000 0.955 269 R CA -0.540 55.558 56.100 -0.003 0.000 0.853 269 R CB 0.604 30.902 30.300 -0.003 0.000 1.171 269 R HN 0.675 nan 8.270 nan 0.000 0.449 270 L N 4.050 125.274 121.223 0.003 0.000 2.292 270 L HA 0.364 4.709 4.340 0.007 0.000 0.284 270 L C -0.492 176.385 176.870 0.013 0.000 1.065 270 L CA -0.262 54.583 54.840 0.008 0.000 0.806 270 L CB 1.515 43.580 42.059 0.010 0.000 1.175 270 L HN 0.751 nan 8.230 nan 0.000 0.431 271 E N 3.120 123.331 120.200 0.018 0.000 2.176 271 E HA 0.442 4.796 4.350 0.007 0.000 0.267 271 E C -1.341 175.278 176.600 0.031 0.000 0.893 271 E CA -0.594 55.819 56.400 0.022 0.000 0.761 271 E CB 2.724 32.436 29.700 0.020 0.000 1.133 271 E HN 0.230 nan 8.360 nan 0.000 0.409 272 V N 2.917 122.851 119.914 0.034 0.000 2.444 272 V HA 0.486 4.611 4.120 0.007 0.000 0.294 272 V C 0.026 176.146 176.094 0.045 0.000 1.022 272 V CA -0.604 61.723 62.300 0.044 0.000 0.850 272 V CB 1.445 33.295 31.823 0.045 0.000 0.992 272 V HN 0.865 nan 8.190 nan 0.000 0.426 273 T N 1.434 116.019 114.554 0.052 0.000 2.887 273 T HA 0.657 5.011 4.350 0.007 0.000 0.292 273 T C -0.298 174.439 174.700 0.062 0.000 1.087 273 T CA -1.052 61.078 62.100 0.050 0.000 1.009 273 T CB 1.706 70.599 68.868 0.043 0.000 1.203 273 T HN 0.663 nan 8.240 nan 0.000 0.518 274 R N 0.289 120.822 120.500 0.055 0.000 2.421 274 R HA 0.351 4.696 4.340 0.007 0.000 0.305 274 R C 0.088 176.426 176.300 0.064 0.000 1.039 274 R CA -0.459 55.678 56.100 0.062 0.000 1.003 274 R CB -0.631 29.699 30.300 0.050 0.000 0.959 274 R HN 0.818 nan 8.270 nan 0.000 0.427 275 C N 5.510 124.859 119.300 0.082 0.000 2.637 275 C HA 0.122 4.586 4.460 0.007 0.000 0.418 275 C C 1.984 177.003 174.990 0.049 0.000 1.319 275 C CA -0.602 58.459 59.018 0.072 0.000 1.949 275 C CB -0.183 27.616 27.740 0.098 0.000 2.639 275 C HN 0.897 nan 8.230 nan 0.000 0.594 276 V N 4.900 124.833 119.914 0.033 0.000 2.317 276 V HA -0.129 3.996 4.120 0.007 0.000 0.251 276 V C 1.582 177.685 176.094 0.014 0.000 1.065 276 V CA 2.090 64.402 62.300 0.021 0.000 1.049 276 V CB -0.795 31.035 31.823 0.012 0.000 0.651 276 V HN 0.979 nan 8.190 nan 0.000 0.450 277 T N 1.286 115.841 114.554 0.001 0.000 2.744 277 T HA 0.389 4.744 4.350 0.007 0.000 0.291 277 T C 0.092 174.788 174.700 -0.006 0.000 0.957 277 T CA -0.050 62.038 62.100 -0.020 0.000 1.002 277 T CB 1.061 69.888 68.868 -0.068 0.000 0.919 277 T HN 0.355 nan 8.240 nan 0.000 0.468 278 S N 2.048 117.759 115.700 0.019 0.000 2.608 278 S HA 0.512 4.987 4.470 0.007 0.000 0.291 278 S C 0.280 174.912 174.600 0.053 0.000 1.146 278 S CA -0.896 57.344 58.200 0.067 0.000 1.043 278 S CB 1.243 64.504 63.200 0.101 0.000 1.037 278 S HN 0.494 nan 8.310 nan 0.000 0.520 279 V N 2.622 122.608 119.914 0.120 0.000 2.637 279 V HA 0.142 4.267 4.120 0.007 0.000 0.296 279 V C 0.340 176.555 176.094 0.202 0.000 1.046 279 V CA -0.067 62.289 62.300 0.093 0.000 1.066 279 V CB 0.188 32.083 31.823 0.121 0.000 0.968 279 V HN 0.697 nan 8.190 nan 0.000 0.483 280 K N 3.913 124.362 120.400 0.082 0.000 2.211 280 K HA 0.355 4.680 4.320 0.007 0.000 0.275 280 K C -1.367 175.312 176.600 0.131 0.000 1.024 280 K CA -0.293 56.087 56.287 0.155 0.000 0.887 280 K CB 1.196 33.744 32.500 0.080 0.000 1.084 280 K HN 0.565 nan 8.250 nan 0.000 0.463 281 W N 1.422 122.765 121.300 0.071 0.000 2.429 281 W HA 0.386 5.050 4.660 0.006 0.000 0.314 281 W C 0.025 176.574 176.519 0.050 0.000 1.062 281 W CA -0.595 56.803 57.345 0.089 0.000 1.211 281 W CB 1.269 30.797 29.460 0.113 0.000 1.305 281 W HN 0.577 nan 8.180 nan 0.000 0.476 282 A N 4.654 127.569 122.820 0.159 0.000 2.450 282 A HA 0.625 4.950 4.320 0.007 0.000 0.255 282 A C 0.088 177.732 177.584 0.101 0.000 1.096 282 A CA -0.374 51.669 52.037 0.009 0.000 0.778 282 A CB 0.256 19.031 19.000 -0.375 0.000 1.031 282 A HN 0.542 nan 8.150 nan 0.000 0.494 283 R N 2.082 122.646 120.500 0.107 0.000 2.437 283 R HA 0.530 4.874 4.340 0.007 0.000 0.310 283 R C -0.887 175.439 176.300 0.044 0.000 0.955 283 R CA -0.691 55.465 56.100 0.092 0.000 0.851 283 R CB 1.272 31.632 30.300 0.100 0.000 1.161 283 R HN 0.587 nan 8.270 nan 0.000 0.446 284 L N 0.661 121.886 121.223 0.005 0.000 2.578 284 L HA 0.365 4.709 4.340 0.007 0.000 0.259 284 L C 0.777 177.631 176.870 -0.028 0.000 1.082 284 L CA -0.223 54.582 54.840 -0.059 0.000 0.843 284 L CB 0.439 42.456 42.059 -0.070 0.000 1.535 284 L HN 0.464 nan 8.230 nan 0.000 0.510 285 D N 0.293 120.670 120.400 -0.039 0.000 2.631 285 D HA 0.161 4.806 4.640 0.007 0.000 0.227 285 D C -0.515 175.793 176.300 0.014 0.000 1.146 285 D CA 0.094 54.094 54.000 0.001 0.000 1.009 285 D CB 0.412 41.220 40.800 0.013 0.000 1.057 285 D HN 0.530 nan 8.370 nan 0.000 0.509 286 S N -0.360 115.349 115.700 0.016 0.000 2.767 286 S HA 0.712 5.187 4.470 0.007 0.000 0.300 286 S C 0.235 174.842 174.600 0.012 0.000 1.123 286 S CA -1.005 57.203 58.200 0.013 0.000 0.992 286 S CB 1.686 64.895 63.200 0.014 0.000 1.138 286 S HN 0.276 nan 8.310 nan 0.000 0.550 287 A N 2.364 125.181 122.820 -0.005 0.000 2.540 287 A HA 0.478 4.802 4.320 0.007 0.000 0.239 287 A C -1.926 175.663 177.584 0.008 0.000 1.061 287 A CA -0.870 51.159 52.037 -0.014 0.000 0.758 287 A CB -0.946 18.021 19.000 -0.055 0.000 0.991 287 A HN 0.683 nan 8.150 nan 0.000 0.502 288 P HA 0.110 nan 4.420 nan 0.000 0.274 288 P C 0.672 178.019 177.300 0.080 0.000 1.246 288 P CA -0.385 62.766 63.100 0.085 0.000 0.795 288 P CB 0.456 32.222 31.700 0.110 0.000 1.006 289 F N 1.858 121.787 119.950 -0.035 0.000 2.091 289 F HA -0.231 4.300 4.527 0.007 0.000 0.299 289 F C 2.143 177.857 175.800 -0.144 0.000 1.103 289 F CA 2.441 60.354 58.000 -0.144 0.000 1.228 289 F CB -1.234 37.552 39.000 -0.356 0.000 0.984 289 F HN 0.219 nan 8.300 nan 0.000 0.477 290 T N 0.304 114.865 114.554 0.011 0.000 2.685 290 T HA -0.251 4.104 4.350 0.007 0.000 0.268 290 T C 1.420 176.007 174.700 -0.188 0.000 1.034 290 T CA 1.921 64.021 62.100 0.001 0.000 1.149 290 T CB -0.472 68.562 68.868 0.277 0.000 0.860 290 T HN 0.321 nan 8.240 nan 0.000 0.449 291 D N 0.373 120.682 120.400 -0.151 0.000 2.219 291 D HA 0.002 4.646 4.640 0.007 0.000 0.205 291 D C 2.365 178.513 176.300 -0.252 0.000 0.970 291 D CA 0.730 54.626 54.000 -0.173 0.000 0.851 291 D CB -0.168 40.560 40.800 -0.120 0.000 0.943 291 D HN 0.382 nan 8.370 nan 0.000 0.488 292 R N 0.113 120.410 120.500 -0.337 0.000 2.090 292 R HA 0.050 4.394 4.340 0.007 0.000 0.228 292 R C 2.390 178.363 176.300 -0.544 0.000 1.110 292 R CA 0.224 56.054 56.100 -0.450 0.000 0.973 292 R CB -0.242 29.817 30.300 -0.401 0.000 0.869 292 R HN 0.174 nan 8.270 nan 0.000 0.440 293 L N 0.812 121.705 121.223 -0.551 0.000 1.989 293 L HA -0.200 4.145 4.340 0.007 0.000 0.211 293 L C 2.235 179.024 176.870 -0.135 0.000 1.071 293 L CA 1.648 56.300 54.840 -0.313 0.000 0.749 293 L CB -0.326 41.397 42.059 -0.560 0.000 0.890 293 L HN 0.077 nan 8.230 nan 0.000 0.431 294 V N 0.098 119.914 119.914 -0.163 0.000 2.287 294 V HA -0.339 3.786 4.120 0.007 0.000 0.248 294 V C 2.707 178.733 176.094 -0.113 0.000 1.053 294 V CA 2.294 64.538 62.300 -0.093 0.000 1.027 294 V CB -0.705 31.052 31.823 -0.111 0.000 0.646 294 V HN 0.521 nan 8.190 nan 0.000 0.447 295 R N 0.506 120.893 120.500 -0.188 0.000 2.080 295 R HA -0.253 4.091 4.340 0.007 0.000 0.236 295 R C 2.326 178.466 176.300 -0.266 0.000 1.137 295 R CA 2.320 58.294 56.100 -0.210 0.000 0.943 295 R CB -0.358 29.793 30.300 -0.249 0.000 0.846 295 R HN 0.401 nan 8.270 nan 0.000 0.431 296 K N -0.232 119.922 120.400 -0.410 0.000 2.032 296 K HA -0.115 4.209 4.320 0.007 0.000 0.209 296 K C 1.183 177.457 176.600 -0.545 0.000 1.048 296 K CA 1.804 57.734 56.287 -0.594 0.000 0.927 296 K CB -0.166 31.768 32.500 -0.943 0.000 0.712 296 K HN 0.284 nan 8.250 nan 0.000 0.441 297 F N 0.678 120.538 119.950 -0.149 0.000 2.660 297 F HA 0.293 4.828 4.527 0.014 0.000 0.302 297 F C 0.025 175.782 175.800 -0.072 0.000 1.103 297 F CA -0.469 57.473 58.000 -0.097 0.000 1.340 297 F CB 0.544 39.489 39.000 -0.092 0.000 1.048 297 F HN -0.106 nan 8.300 nan 0.000 0.551 298 R N 0.680 121.199 120.500 0.032 0.000 3.336 298 R HA -0.178 4.167 4.340 0.007 0.000 0.260 298 R C -0.887 175.438 176.300 0.041 0.000 1.032 298 R CA 0.065 56.173 56.100 0.014 0.000 0.693 298 R CB -2.329 27.978 30.300 0.010 0.000 1.134 298 R HN 0.141 nan 8.270 nan 0.000 0.433 299 L N 1.931 123.182 121.223 0.045 0.000 2.410 299 L HA 0.208 4.552 4.340 0.007 0.000 0.273 299 L C -1.307 175.573 176.870 0.016 0.000 1.152 299 L CA -1.460 53.405 54.840 0.041 0.000 0.855 299 L CB 0.071 42.155 42.059 0.040 0.000 1.129 299 L HN 0.024 nan 8.230 nan 0.000 0.463 300 P HA 0.114 nan 4.420 nan 0.000 0.270 300 P C 0.051 177.361 177.300 0.018 0.000 1.242 300 P CA 0.000 63.112 63.100 0.020 0.000 0.768 300 P CB 0.730 32.445 31.700 0.025 0.000 0.820 301 V N 2.108 122.032 119.914 0.016 0.000 3.166 301 V HA 0.053 4.178 4.120 0.007 0.000 0.332 301 V C 0.689 176.827 176.094 0.073 0.000 1.434 301 V CA 0.028 62.338 62.300 0.017 0.000 1.121 301 V CB 0.157 31.952 31.823 -0.046 0.000 1.062 301 V HN 0.578 nan 8.190 nan 0.000 0.489 302 T N -1.327 113.269 114.554 0.071 0.000 2.907 302 T HA 0.545 4.900 4.350 0.007 0.000 0.298 302 T C 1.249 176.012 174.700 0.105 0.000 1.017 302 T CA 0.586 62.739 62.100 0.089 0.000 1.118 302 T CB 1.484 70.387 68.868 0.059 0.000 0.948 302 T HN 0.809 nan 8.240 nan 0.000 0.531 303 G N 0.753 109.625 108.800 0.120 0.000 2.201 303 G HA2 -0.221 3.744 3.960 0.007 0.000 0.212 303 G HA3 -0.221 3.744 3.960 0.007 0.000 0.212 303 G C -0.152 174.842 174.900 0.156 0.000 0.994 303 G CA -0.330 44.835 45.100 0.108 0.000 0.644 303 G HN 0.967 nan 8.290 nan 0.000 0.508 304 W N 3.192 124.499 121.300 0.011 0.000 2.417 304 W HA 0.577 5.243 4.660 0.009 0.000 0.332 304 W C 1.233 177.758 176.519 0.010 0.000 1.413 304 W CA 0.162 57.514 57.345 0.013 0.000 1.299 304 W CB 0.351 29.820 29.460 0.016 0.000 1.304 304 W HN 0.213 nan 8.180 nan 0.000 0.565 305 R N 3.971 124.222 120.500 -0.415 0.000 2.064 305 R HA 0.308 4.652 4.340 0.007 0.000 0.221 305 R C 1.282 176.980 176.300 -1.003 0.000 1.136 305 R CA 0.860 56.640 56.100 -0.534 0.000 0.980 305 R CB -0.628 29.515 30.300 -0.262 0.000 0.876 305 R HN 0.764 nan 8.270 nan 0.000 0.437 306 G N 0.000 108.102 108.800 -1.164 0.000 5.446 306 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 306 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 306 G CA 0.000 44.569 45.100 -0.886 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925