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 2v8z_1_A DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VMLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSMIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQMYQL DATA SEQUENCE DTPFVNVIKE AIVLCGRPVS THVLPPASPL DEPRKAQLKT LLQQLKLC 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.537 177.584 -0.078 0.000 1.274 12 A CA 0.000 52.054 52.037 0.028 0.000 0.836 12 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 13 L N 1.743 122.883 121.223 -0.140 0.000 2.399 13 L HA 0.741 5.087 4.340 0.010 0.000 0.266 13 L C 0.296 177.012 176.870 -0.257 0.000 1.114 13 L CA 0.044 54.663 54.840 -0.369 0.000 0.804 13 L CB -0.144 41.625 42.059 -0.483 0.000 1.146 13 L HN 0.802 nan 8.230 nan 0.000 0.451 14 F N -0.627 119.273 119.950 -0.083 0.000 3.027 14 F HA -0.220 4.313 4.527 0.009 0.000 0.276 14 F C 0.736 176.472 175.800 -0.107 0.000 0.967 14 F CA 0.668 58.606 58.000 -0.103 0.000 0.929 14 F CB -2.670 36.243 39.000 -0.145 0.000 0.873 14 F HN 0.603 nan 8.300 nan 0.000 0.787 15 T N -1.505 113.054 114.554 0.007 0.000 2.902 15 T HA 0.809 5.165 4.350 0.010 0.000 0.280 15 T C 0.875 175.578 174.700 0.004 0.000 0.992 15 T CA 0.105 62.202 62.100 -0.005 0.000 1.015 15 T CB 2.116 70.972 68.868 -0.019 0.000 1.044 15 T HN 1.817 nan 8.240 nan 0.000 0.520 16 G N 1.072 109.873 108.800 0.002 0.000 2.482 16 G HA2 -0.046 3.920 3.960 0.010 0.000 0.214 16 G HA3 -0.046 3.920 3.960 0.010 0.000 0.214 16 G C -0.875 174.021 174.900 -0.006 0.000 1.271 16 G CA -0.371 44.733 45.100 0.006 0.000 0.944 16 G HN 0.915 nan 8.290 nan 0.000 0.568 17 I N 1.544 122.110 120.570 -0.007 0.000 2.297 17 I HA 0.461 4.637 4.170 0.010 0.000 0.291 17 I C 0.499 176.604 176.117 -0.019 0.000 1.033 17 I CA -0.670 60.619 61.300 -0.019 0.000 1.253 17 I CB 0.210 38.195 38.000 -0.025 0.000 1.396 17 I HN 0.418 nan 8.210 nan 0.000 0.476 18 I N 8.490 129.043 120.570 -0.028 0.000 2.502 18 I HA 0.282 4.458 4.170 0.010 0.000 0.276 18 I C -2.402 173.694 176.117 -0.035 0.000 1.057 18 I CA -1.740 59.543 61.300 -0.029 0.000 1.163 18 I CB 1.622 39.604 38.000 -0.029 0.000 1.288 18 I HN 0.189 nan 8.210 nan 0.000 0.479 19 P HA 0.103 nan 4.420 nan 0.000 0.269 19 P C -2.457 174.806 177.300 -0.062 0.000 1.209 19 P CA -1.143 61.921 63.100 -0.061 0.000 0.776 19 P CB 0.038 31.686 31.700 -0.085 0.000 0.876 20 P HA 0.048 nan 4.420 nan 0.000 0.256 20 P C -0.531 176.663 177.300 -0.176 0.000 1.689 20 P CA -0.067 62.966 63.100 -0.111 0.000 1.124 20 P CB -0.096 31.597 31.700 -0.011 0.000 1.766 21 V N 2.841 122.577 119.914 -0.296 0.000 2.617 21 V HA -0.045 4.081 4.120 0.010 0.000 0.304 21 V C 1.063 177.104 176.094 -0.089 0.000 1.040 21 V CA 0.419 62.589 62.300 -0.217 0.000 1.149 21 V CB -0.468 31.109 31.823 -0.409 0.000 0.914 21 V HN 0.441 nan 8.190 nan 0.000 0.487 22 S N 3.602 119.296 115.700 -0.010 0.000 2.560 22 S HA 0.153 4.629 4.470 0.010 0.000 0.284 22 S C 0.472 175.071 174.600 -0.001 0.000 1.327 22 S CA -0.420 57.788 58.200 0.013 0.000 1.055 22 S CB 0.354 63.581 63.200 0.044 0.000 0.868 22 S HN 0.859 nan 8.310 nan 0.000 0.506 23 T N 4.386 118.904 114.554 -0.061 0.000 2.749 23 T HA 0.288 4.644 4.350 0.010 0.000 0.295 23 T C 0.214 174.603 174.700 -0.518 0.000 0.936 23 T CA -0.545 61.396 62.100 -0.265 0.000 1.060 23 T CB 0.002 68.671 68.868 -0.333 0.000 0.904 23 T HN 0.298 nan 8.240 nan 0.000 0.500 24 I N 4.259 124.574 120.570 -0.425 0.000 2.371 24 I HA 0.369 4.544 4.170 0.010 0.000 0.290 24 I C -0.163 175.627 176.117 -0.544 0.000 1.028 24 I CA -0.910 60.190 61.300 -0.334 0.000 1.345 24 I CB -0.269 37.657 38.000 -0.124 0.000 1.407 24 I HN 0.500 nan 8.210 nan 0.000 0.501 25 F N 3.012 122.992 119.950 0.051 0.000 2.538 25 F HA 0.470 5.003 4.527 0.010 0.000 0.325 25 F C 1.100 176.892 175.800 -0.012 0.000 1.066 25 F CA -0.819 57.197 58.000 0.026 0.000 0.946 25 F CB 1.447 40.515 39.000 0.114 0.000 1.199 25 F HN 0.508 nan 8.300 nan 0.000 0.473 26 T N -1.179 113.435 114.554 0.101 0.000 2.754 26 T HA 0.431 4.786 4.350 0.010 0.000 0.286 26 T C 1.188 175.770 174.700 -0.195 0.000 0.997 26 T CA -0.119 61.968 62.100 -0.022 0.000 0.982 26 T CB 1.077 69.916 68.868 -0.049 0.000 1.027 26 T HN 0.723 nan 8.240 nan 0.000 0.529 27 A N 0.619 123.330 122.820 -0.182 0.000 2.121 27 A HA 0.020 4.346 4.320 0.010 0.000 0.218 27 A C 1.575 178.918 177.584 -0.403 0.000 1.154 27 A CA 1.231 53.102 52.037 -0.276 0.000 0.679 27 A CB -0.841 18.113 19.000 -0.075 0.000 0.795 27 A HN 0.908 nan 8.150 nan 0.000 0.458 28 D N -1.043 119.184 120.400 -0.287 0.000 2.328 28 D HA 0.279 4.925 4.640 0.010 0.000 0.226 28 D C 1.122 177.257 176.300 -0.275 0.000 1.066 28 D CA 0.606 54.470 54.000 -0.226 0.000 0.861 28 D CB -0.774 39.956 40.800 -0.118 0.000 0.912 28 D HN 0.571 nan 8.370 nan 0.000 0.521 29 G N 0.459 108.966 108.800 -0.487 0.000 2.221 29 G HA2 -0.273 3.693 3.960 0.010 0.000 0.265 29 G HA3 -0.273 3.693 3.960 0.010 0.000 0.265 29 G C -0.167 174.663 174.900 -0.116 0.000 1.041 29 G CA -0.169 44.734 45.100 -0.327 0.000 0.807 29 G HN 0.249 nan 8.290 nan 0.000 0.502 30 Q N -0.967 118.838 119.800 0.008 0.000 2.266 30 Q HA 0.541 4.887 4.340 0.010 0.000 0.261 30 Q C 0.541 176.680 176.000 0.231 0.000 0.985 30 Q CA -1.325 54.531 55.803 0.088 0.000 0.873 30 Q CB 1.722 30.459 28.738 -0.002 0.000 1.306 30 Q HN 0.513 nan 8.270 nan 0.000 0.447 31 L N 3.068 124.410 121.223 0.198 0.000 2.771 31 L HA -0.107 4.238 4.340 0.010 0.000 0.278 31 L C -0.083 176.698 176.870 -0.147 0.000 1.175 31 L CA 0.741 55.569 54.840 -0.021 0.000 0.973 31 L CB -0.114 41.866 42.059 -0.132 0.000 1.286 31 L HN 0.398 nan 8.230 nan 0.000 0.481 32 D N 4.755 125.050 120.400 -0.175 0.000 2.374 32 D HA 0.058 4.704 4.640 0.010 0.000 0.240 32 D C 0.789 176.923 176.300 -0.276 0.000 1.229 32 D CA 0.018 53.915 54.000 -0.172 0.000 0.895 32 D CB 0.761 41.502 40.800 -0.099 0.000 1.046 32 D HN 0.636 nan 8.370 nan 0.000 0.498 33 K N 3.405 123.584 120.400 -0.367 0.000 2.007 33 K HA -0.040 4.286 4.320 0.010 0.000 0.206 33 K C -0.908 175.589 176.600 -0.173 0.000 1.047 33 K CA 0.923 56.858 56.287 -0.586 0.000 0.937 33 K CB -0.483 31.603 32.500 -0.691 0.000 0.718 33 K HN 0.326 nan 8.250 nan 0.000 0.438 34 P HA -0.178 nan 4.420 nan 0.000 0.215 34 P C 1.332 178.622 177.300 -0.016 0.000 1.157 34 P CA 1.743 64.831 63.100 -0.021 0.000 0.874 34 P CB -0.248 31.442 31.700 -0.017 0.000 0.790 35 G N -0.860 107.920 108.800 -0.033 0.000 2.459 35 G HA2 -0.300 3.665 3.960 0.010 0.000 0.217 35 G HA3 -0.300 3.665 3.960 0.010 0.000 0.217 35 G C 1.718 176.618 174.900 0.000 0.000 1.183 35 G CA 1.874 46.964 45.100 -0.016 0.000 0.776 35 G HN 0.373 nan 8.290 nan 0.000 0.552 36 T N -0.016 114.532 114.554 -0.010 0.000 2.915 36 T HA 0.237 4.593 4.350 0.010 0.000 0.269 36 T C 2.529 177.297 174.700 0.114 0.000 1.071 36 T CA 1.785 63.927 62.100 0.071 0.000 1.132 36 T CB -0.298 68.610 68.868 0.066 0.000 0.878 36 T HN 0.332 nan 8.240 nan 0.000 0.479 37 A N 1.511 124.358 122.820 0.044 0.000 1.873 37 A HA 0.338 4.664 4.320 0.010 0.000 0.215 37 A C 2.884 180.428 177.584 -0.066 0.000 1.186 37 A CA 1.905 53.758 52.037 -0.307 0.000 0.616 37 A CB -1.534 17.120 19.000 -0.578 0.000 0.823 37 A HN 0.783 nan 8.150 nan 0.000 0.442 38 A N -0.383 122.440 122.820 0.005 0.000 1.892 38 A HA -0.121 4.205 4.320 0.010 0.000 0.218 38 A C 2.167 179.797 177.584 0.077 0.000 1.188 38 A CA 1.934 54.004 52.037 0.055 0.000 0.631 38 A CB -0.740 18.286 19.000 0.043 0.000 0.822 38 A HN 0.746 nan 8.150 nan 0.000 0.447 39 L N 0.015 121.285 121.223 0.077 0.000 1.989 39 L HA -0.150 4.196 4.340 0.010 0.000 0.211 39 L C 2.282 179.220 176.870 0.112 0.000 1.071 39 L CA 1.924 56.818 54.840 0.090 0.000 0.749 39 L CB -0.552 41.559 42.059 0.087 0.000 0.890 39 L HN 0.459 nan 8.230 nan 0.000 0.431 40 I N -0.116 120.550 120.570 0.161 0.000 2.113 40 I HA -0.381 3.794 4.170 0.010 0.000 0.242 40 I C 2.154 178.371 176.117 0.168 0.000 1.064 40 I CA 1.793 63.220 61.300 0.212 0.000 1.320 40 I CB -0.644 37.554 38.000 0.331 0.000 1.028 40 I HN 0.340 nan 8.210 nan 0.000 0.406 41 D N 0.660 121.168 120.400 0.180 0.000 2.117 41 D HA -0.177 4.468 4.640 0.010 0.000 0.197 41 D C 1.813 178.167 176.300 0.090 0.000 0.987 41 D CA 1.271 55.355 54.000 0.141 0.000 0.829 41 D CB -0.504 40.398 40.800 0.170 0.000 0.961 41 D HN 0.306 nan 8.370 nan 0.000 0.460 42 D N 0.093 120.544 120.400 0.084 0.000 2.116 42 D HA -0.144 4.502 4.640 0.010 0.000 0.193 42 D C 2.108 178.437 176.300 0.049 0.000 0.998 42 D CA 0.543 54.581 54.000 0.063 0.000 0.836 42 D CB -0.209 40.630 40.800 0.065 0.000 0.951 42 D HN 0.113 nan 8.370 nan 0.000 0.449 43 L N 0.500 121.754 121.223 0.052 0.000 2.056 43 L HA -0.036 4.310 4.340 0.010 0.000 0.207 43 L C 2.447 179.333 176.870 0.026 0.000 1.078 43 L CA 0.946 55.803 54.840 0.029 0.000 0.749 43 L CB -0.815 41.255 42.059 0.019 0.000 0.901 43 L HN 0.084 nan 8.230 nan 0.000 0.433 44 I N -0.666 119.929 120.570 0.042 0.000 2.163 44 I HA -0.358 3.817 4.170 0.010 0.000 0.243 44 I C 2.550 178.680 176.117 0.022 0.000 1.085 44 I CA 1.342 62.662 61.300 0.033 0.000 1.347 44 I CB -0.297 37.728 38.000 0.041 0.000 1.044 44 I HN 0.255 nan 8.210 nan 0.000 0.408 45 K N 1.006 121.423 120.400 0.027 0.000 2.103 45 K HA -0.168 4.158 4.320 0.010 0.000 0.207 45 K C 1.982 178.590 176.600 0.015 0.000 1.048 45 K CA 1.412 57.712 56.287 0.022 0.000 0.930 45 K CB -0.105 32.413 32.500 0.029 0.000 0.716 45 K HN 0.333 nan 8.250 nan 0.000 0.444 46 A N 0.042 122.870 122.820 0.013 0.000 2.239 46 A HA 0.091 4.416 4.320 0.010 0.000 0.209 46 A C 1.231 178.810 177.584 -0.008 0.000 1.171 46 A CA 1.069 53.107 52.037 0.002 0.000 0.768 46 A CB -0.504 18.495 19.000 -0.001 0.000 0.790 46 A HN 0.542 nan 8.150 nan 0.000 0.478 47 G N -0.921 107.878 108.800 -0.002 0.000 2.132 47 G HA2 -0.106 3.859 3.960 0.010 0.000 0.228 47 G HA3 -0.106 3.859 3.960 0.010 0.000 0.228 47 G C 0.364 175.258 174.900 -0.009 0.000 1.000 47 G CA 0.427 45.524 45.100 -0.006 0.000 0.693 47 G HN 1.751 nan 8.290 nan 0.000 0.515 48 V N -2.415 117.495 119.914 -0.008 0.000 2.999 48 V HA 0.430 4.556 4.120 0.010 0.000 0.307 48 V C 1.078 177.173 176.094 0.001 0.000 1.084 48 V CA 0.701 62.996 62.300 -0.009 0.000 1.155 48 V CB 1.109 32.922 31.823 -0.016 0.000 0.975 48 V HN 0.154 nan 8.190 nan 0.000 0.490 49 D N 2.297 122.700 120.400 0.004 0.000 2.350 49 D HA 0.329 4.975 4.640 0.010 0.000 0.213 49 D C 0.691 177.013 176.300 0.037 0.000 1.031 49 D CA 1.373 55.381 54.000 0.014 0.000 0.861 49 D CB 1.019 41.825 40.800 0.011 0.000 0.926 49 D HN 1.004 nan 8.370 nan 0.000 0.520 50 G N -0.012 108.812 108.800 0.039 0.000 2.349 50 G HA2 0.493 4.459 3.960 0.010 0.000 0.294 50 G HA3 0.493 4.459 3.960 0.010 0.000 0.294 50 G C -2.071 172.841 174.900 0.019 0.000 1.380 50 G CA -0.796 44.346 45.100 0.071 0.000 0.811 50 G HN 0.033 nan 8.290 nan 0.000 0.519 51 L N -0.032 121.197 121.223 0.010 0.000 2.431 51 L HA 0.624 4.970 4.340 0.010 0.000 0.266 51 L C -1.471 175.301 176.870 -0.164 0.000 0.978 51 L CA -0.761 53.986 54.840 -0.156 0.000 0.822 51 L CB 2.600 44.507 42.059 -0.254 0.000 1.310 51 L HN 0.524 nan 8.230 nan 0.000 0.409 52 F N 3.799 123.482 119.950 -0.445 0.000 2.375 52 F HA 0.620 5.153 4.527 0.009 0.000 0.361 52 F C -1.186 174.363 175.800 -0.417 0.000 1.117 52 F CA -1.378 56.425 58.000 -0.328 0.000 1.037 52 F CB 0.611 39.458 39.000 -0.255 0.000 1.192 52 F HN 0.093 nan 8.300 nan 0.000 0.452 53 F N 5.818 125.692 119.950 -0.128 0.000 2.422 53 F HA 0.537 5.070 4.527 0.010 0.000 0.333 53 F C 0.461 176.046 175.800 -0.357 0.000 1.095 53 F CA -0.848 57.020 58.000 -0.220 0.000 1.038 53 F CB 1.159 40.140 39.000 -0.031 0.000 1.156 53 F HN 0.416 nan 8.300 nan 0.000 0.483 54 L N 1.473 122.637 121.223 -0.098 0.000 3.730 54 L HA -0.197 4.149 4.340 0.010 0.000 0.410 54 L C 0.712 177.478 176.870 -0.173 0.000 1.234 54 L CA 0.329 55.166 54.840 -0.005 0.000 0.911 54 L CB -2.003 40.142 42.059 0.144 0.000 1.942 54 L HN 0.922 nan 8.230 nan 0.000 0.860 55 G N -0.936 107.514 108.800 -0.584 0.000 2.508 55 G HA2 0.383 4.349 3.960 0.010 0.000 0.278 55 G HA3 0.383 4.349 3.960 0.010 0.000 0.278 55 G C 1.002 176.120 174.900 0.365 0.000 1.389 55 G CA 0.329 45.304 45.100 -0.208 0.000 1.050 55 G HN 0.175 nan 8.290 nan 0.000 0.522 56 S N -0.277 115.750 115.700 0.544 0.000 2.359 56 S HA -0.140 4.336 4.470 0.010 0.000 0.224 56 S C 2.442 177.127 174.600 0.142 0.000 1.035 56 S CA 1.617 60.070 58.200 0.422 0.000 1.018 56 S CB -0.598 62.892 63.200 0.484 0.000 0.876 56 S HN 0.809 nan 8.310 nan 0.000 0.448 57 G N 0.521 109.372 108.800 0.085 0.000 2.534 57 G HA2 0.113 4.079 3.960 0.010 0.000 0.217 57 G HA3 0.113 4.079 3.960 0.010 0.000 0.217 57 G C 1.180 176.084 174.900 0.007 0.000 1.128 57 G CA 0.645 45.741 45.100 -0.007 0.000 0.784 57 G HN 0.567 nan 8.290 nan 0.000 0.542 58 G N -0.284 108.524 108.800 0.013 0.000 2.813 58 G HA2 0.249 4.215 3.960 0.010 0.000 0.209 58 G HA3 0.249 4.215 3.960 0.010 0.000 0.209 58 G C 0.522 175.503 174.900 0.135 0.000 1.150 58 G CA 0.449 45.574 45.100 0.041 0.000 0.785 58 G HN 0.486 nan 8.290 nan 0.000 0.535 59 E N -1.612 118.657 120.200 0.116 0.000 2.957 59 E HA -0.315 4.041 4.350 0.010 0.000 0.287 59 E C 1.120 177.744 176.600 0.040 0.000 0.976 59 E CA 0.394 56.827 56.400 0.055 0.000 0.907 59 E CB -2.176 27.605 29.700 0.135 0.000 1.456 59 E HN 0.698 nan 8.360 nan 0.000 0.421 60 F N 0.446 120.429 119.950 0.055 0.000 2.120 60 F HA -0.248 4.285 4.527 0.009 0.000 0.300 60 F C 2.249 178.084 175.800 0.059 0.000 1.095 60 F CA 1.552 59.596 58.000 0.073 0.000 1.249 60 F CB -0.842 38.217 39.000 0.097 0.000 0.995 60 F HN 0.077 nan 8.300 nan 0.000 0.480 61 S N -0.893 114.136 115.700 -1.118 0.000 2.515 61 S HA -0.081 4.395 4.470 0.010 0.000 0.231 61 S C 1.364 175.765 174.600 -0.331 0.000 0.987 61 S CA 0.762 58.476 58.200 -0.810 0.000 0.936 61 S CB -0.413 62.159 63.200 -1.047 0.000 0.766 61 S HN 0.599 nan 8.310 nan 0.000 0.528 62 Q N 0.268 119.923 119.800 -0.242 0.000 2.247 62 Q HA 0.513 4.858 4.340 0.010 0.000 0.211 62 Q C -0.335 175.601 176.000 -0.107 0.000 0.861 62 Q CA 0.076 55.783 55.803 -0.160 0.000 0.949 62 Q CB 0.483 29.119 28.738 -0.169 0.000 1.115 62 Q HN 0.512 nan 8.270 nan 0.000 0.507 63 L N -0.370 120.824 121.223 -0.048 0.000 2.334 63 L HA 0.672 5.018 4.340 0.010 0.000 0.272 63 L C 0.654 177.536 176.870 0.020 0.000 1.020 63 L CA -1.194 53.648 54.840 0.004 0.000 0.812 63 L CB 1.554 43.667 42.059 0.091 0.000 1.264 63 L HN 0.067 nan 8.230 nan 0.000 0.439 64 G N -0.065 108.743 108.800 0.012 0.000 2.528 64 G HA2 0.425 4.391 3.960 0.010 0.000 0.289 64 G HA3 0.425 4.391 3.960 0.010 0.000 0.289 64 G C 0.826 175.747 174.900 0.034 0.000 1.192 64 G CA 0.141 45.251 45.100 0.016 0.000 0.921 64 G HN 0.830 nan 8.290 nan 0.000 0.512 65 A N -0.063 122.774 122.820 0.028 0.000 1.892 65 A HA -0.095 4.231 4.320 0.010 0.000 0.218 65 A C 2.138 179.713 177.584 -0.015 0.000 1.188 65 A CA 2.031 54.080 52.037 0.021 0.000 0.631 65 A CB -0.353 18.655 19.000 0.014 0.000 0.822 65 A HN 0.575 nan 8.150 nan 0.000 0.447 66 E N -0.104 120.085 120.200 -0.019 0.000 2.152 66 E HA -0.144 4.211 4.350 0.010 0.000 0.192 66 E C 1.901 178.488 176.600 -0.021 0.000 0.983 66 E CA 1.185 57.563 56.400 -0.037 0.000 0.818 66 E CB -0.403 29.283 29.700 -0.024 0.000 0.758 66 E HN 0.798 nan 8.360 nan 0.000 0.467 67 E N 0.826 121.030 120.200 0.008 0.000 2.051 67 E HA -0.148 4.207 4.350 0.010 0.000 0.192 67 E C 2.228 178.862 176.600 0.056 0.000 0.991 67 E CA 0.873 57.296 56.400 0.039 0.000 0.799 67 E CB -0.108 29.625 29.700 0.054 0.000 0.748 67 E HN 0.134 nan 8.360 nan 0.000 0.449 68 R N 1.001 121.536 120.500 0.059 0.000 2.091 68 R HA -0.143 4.203 4.340 0.010 0.000 0.238 68 R C 2.310 178.629 176.300 0.031 0.000 1.136 68 R CA 1.423 57.572 56.100 0.081 0.000 0.959 68 R CB -0.169 30.196 30.300 0.108 0.000 0.856 68 R HN 0.068 nan 8.270 nan 0.000 0.437 69 K N 0.181 120.531 120.400 -0.084 0.000 2.057 69 K HA -0.108 4.217 4.320 0.010 0.000 0.207 69 K C 2.180 178.758 176.600 -0.036 0.000 1.049 69 K CA 1.495 57.613 56.287 -0.282 0.000 0.931 69 K CB -0.155 31.972 32.500 -0.622 0.000 0.714 69 K HN 0.167 nan 8.250 nan 0.000 0.440 70 A N 1.228 124.049 122.820 0.002 0.000 1.929 70 A HA -0.080 4.246 4.320 0.010 0.000 0.216 70 A C 2.099 179.743 177.584 0.100 0.000 1.176 70 A CA 1.024 53.099 52.037 0.063 0.000 0.628 70 A CB -0.467 18.556 19.000 0.037 0.000 0.816 70 A HN 0.153 nan 8.150 nan 0.000 0.444 71 I N -0.128 120.493 120.570 0.085 0.000 2.179 71 I HA -0.270 3.906 4.170 0.010 0.000 0.242 71 I C 2.982 179.140 176.117 0.069 0.000 1.088 71 I CA 1.041 62.395 61.300 0.090 0.000 1.357 71 I CB -0.361 37.692 38.000 0.087 0.000 1.051 71 I HN 0.341 nan 8.210 nan 0.000 0.409 72 A N 1.033 123.904 122.820 0.084 0.000 1.883 72 A HA -0.278 4.047 4.320 0.010 0.000 0.217 72 A C 2.445 180.053 177.584 0.039 0.000 1.186 72 A CA 2.125 54.201 52.037 0.065 0.000 0.624 72 A CB -0.759 18.353 19.000 0.187 0.000 0.822 72 A HN 0.407 nan 8.150 nan 0.000 0.444 73 R N -1.488 119.100 120.500 0.147 0.000 2.082 73 R HA -0.207 4.138 4.340 0.010 0.000 0.234 73 R C 2.035 178.363 176.300 0.047 0.000 1.136 73 R CA 2.197 58.361 56.100 0.107 0.000 0.935 73 R CB -0.675 29.725 30.300 0.168 0.000 0.842 73 R HN 0.464 nan 8.270 nan 0.000 0.430 74 F N 1.240 121.162 119.950 -0.046 0.000 2.120 74 F HA -0.197 4.335 4.527 0.009 0.000 0.300 74 F C 2.120 177.842 175.800 -0.129 0.000 1.095 74 F CA 1.834 59.793 58.000 -0.068 0.000 1.249 74 F CB -0.590 38.365 39.000 -0.076 0.000 0.995 74 F HN 0.212 nan 8.300 nan 0.000 0.480 75 A N 0.690 123.313 122.820 -0.329 0.000 1.873 75 A HA -0.112 4.214 4.320 0.010 0.000 0.215 75 A C 2.288 179.551 177.584 -0.534 0.000 1.186 75 A CA 1.869 53.474 52.037 -0.719 0.000 0.616 75 A CB -1.228 16.877 19.000 -1.491 0.000 0.823 75 A HN 0.484 nan 8.150 nan 0.000 0.442 76 I N -0.064 120.306 120.570 -0.333 0.000 2.208 76 I HA -0.264 3.912 4.170 0.010 0.000 0.245 76 I C 1.998 178.032 176.117 -0.139 0.000 1.097 76 I CA 1.531 62.741 61.300 -0.150 0.000 1.363 76 I CB -0.435 37.521 38.000 -0.074 0.000 1.051 76 I HN 0.257 nan 8.210 nan 0.000 0.413 77 D N -0.180 120.116 120.400 -0.172 0.000 2.084 77 D HA -0.246 4.400 4.640 0.010 0.000 0.194 77 D C 2.075 178.254 176.300 -0.201 0.000 0.990 77 D CA 1.600 55.506 54.000 -0.156 0.000 0.826 77 D CB -0.338 40.381 40.800 -0.135 0.000 0.971 77 D HN 0.401 nan 8.370 nan 0.000 0.453 78 H N 0.193 119.008 119.070 -0.426 0.000 2.387 78 H HA -0.047 4.514 4.556 0.009 0.000 0.299 78 H C 1.996 177.207 175.328 -0.195 0.000 1.090 78 H CA 1.198 57.013 56.048 -0.389 0.000 1.332 78 H CB -0.107 29.268 29.762 -0.645 0.000 1.386 78 H HN -0.093 nan 8.280 nan 0.000 0.516 79 V N 0.321 120.148 119.914 -0.145 0.000 2.407 79 V HA -0.204 3.921 4.120 0.010 0.000 0.248 79 V C 1.040 177.068 176.094 -0.109 0.000 1.055 79 V CA 1.609 63.870 62.300 -0.065 0.000 1.049 79 V CB -0.628 31.234 31.823 0.065 0.000 0.662 79 V HN 0.711 nan 8.190 nan 0.000 0.455 80 D N -0.112 120.218 120.400 -0.116 0.000 2.708 80 D HA -0.275 4.370 4.640 0.010 0.000 0.236 80 D C 0.865 177.130 176.300 -0.059 0.000 1.146 80 D CA 1.009 54.949 54.000 -0.100 0.000 0.662 80 D CB -0.898 39.816 40.800 -0.142 0.000 1.059 80 D HN 0.621 nan 8.370 nan 0.000 0.428 81 R N -2.394 118.089 120.500 -0.028 0.000 3.989 81 R HA -0.285 4.061 4.340 0.010 0.000 0.377 81 R C 1.515 177.813 176.300 -0.004 0.000 1.158 81 R CA 1.425 57.521 56.100 -0.006 0.000 1.035 81 R CB -1.524 28.769 30.300 -0.012 0.000 1.557 81 R HN 0.453 nan 8.270 nan 0.000 0.551 82 R N 0.696 121.189 120.500 -0.010 0.000 2.092 82 R HA -0.044 4.301 4.340 0.010 0.000 0.231 82 R C 1.330 177.637 176.300 0.011 0.000 1.119 82 R CA 1.852 57.948 56.100 -0.007 0.000 0.970 82 R CB 0.117 30.407 30.300 -0.018 0.000 0.864 82 R HN 0.252 nan 8.270 nan 0.000 0.440 83 V N -3.228 116.706 119.914 0.033 0.000 3.160 83 V HA 0.505 4.631 4.120 0.010 0.000 0.310 83 V C -2.794 173.347 176.094 0.080 0.000 1.181 83 V CA -3.269 59.060 62.300 0.048 0.000 1.047 83 V CB 1.858 33.713 31.823 0.053 0.000 1.068 83 V HN -0.189 nan 8.190 nan 0.000 0.441 84 P HA 0.356 nan 4.420 nan 0.000 0.268 84 P C -0.842 176.594 177.300 0.228 0.000 1.204 84 P CA 0.062 63.272 63.100 0.183 0.000 0.768 84 P CB 0.798 32.626 31.700 0.213 0.000 0.842 85 V N 5.025 125.082 119.914 0.238 0.000 2.448 85 V HA 0.349 4.475 4.120 0.010 0.000 0.295 85 V C 0.145 176.339 176.094 0.167 0.000 1.025 85 V CA -0.546 61.896 62.300 0.236 0.000 0.859 85 V CB 1.382 33.361 31.823 0.259 0.000 0.988 85 V HN 0.373 nan 8.190 nan 0.000 0.431 86 L N 5.540 126.836 121.223 0.121 0.000 2.325 86 L HA 0.625 4.971 4.340 0.010 0.000 0.278 86 L C -0.806 176.246 176.870 0.303 0.000 1.023 86 L CA -0.612 54.243 54.840 0.025 0.000 0.811 86 L CB 1.832 43.747 42.059 -0.240 0.000 1.249 86 L HN 0.379 nan 8.230 nan 0.000 0.431 87 I N 1.875 122.588 120.570 0.237 0.000 2.433 87 I HA 0.335 4.511 4.170 0.010 0.000 0.292 87 I C 0.539 176.853 176.117 0.329 0.000 1.001 87 I CA -0.341 61.138 61.300 0.300 0.000 1.119 87 I CB 1.657 39.782 38.000 0.209 0.000 1.289 87 I HN 0.590 nan 8.210 nan 0.000 0.438 88 G N 3.086 112.136 108.800 0.418 0.000 2.338 88 G HA2 0.400 4.365 3.960 0.010 0.000 0.295 88 G HA3 0.400 4.365 3.960 0.010 0.000 0.295 88 G C 0.630 175.603 174.900 0.123 0.000 1.132 88 G CA -0.131 45.169 45.100 0.332 0.000 0.922 88 G HN 0.767 nan 8.290 nan 0.000 0.427 89 T N -0.023 114.591 114.554 0.100 0.000 3.044 89 T HA 0.344 4.700 4.350 0.010 0.000 0.260 89 T C 1.238 175.997 174.700 0.098 0.000 1.019 89 T CA 0.314 62.475 62.100 0.103 0.000 0.921 89 T CB 0.592 69.527 68.868 0.111 0.000 1.053 89 T HN 0.593 nan 8.240 nan 0.000 0.533 90 G N -0.076 108.753 108.800 0.048 0.000 2.588 90 G HA2 0.618 4.583 3.960 0.010 0.000 0.278 90 G HA3 0.618 4.583 3.960 0.010 0.000 0.278 90 G C 0.196 175.226 174.900 0.218 0.000 1.307 90 G CA -0.096 45.082 45.100 0.129 0.000 1.016 90 G HN 0.878 nan 8.290 nan 0.000 0.503 91 G N -2.414 106.553 108.800 0.279 0.000 2.336 91 G HA2 0.454 4.420 3.960 0.010 0.000 0.286 91 G HA3 0.454 4.420 3.960 0.010 0.000 0.286 91 G C 0.535 175.309 174.900 -0.211 0.000 1.269 91 G CA 1.055 46.300 45.100 0.240 0.000 0.873 91 G HN 1.265 nan 8.290 nan 0.000 0.494 92 T N -2.292 112.076 114.554 -0.310 0.000 3.015 92 T HA 0.194 4.550 4.350 0.010 0.000 0.250 92 T C 0.781 175.380 174.700 -0.168 0.000 1.057 92 T CA 0.878 62.764 62.100 -0.356 0.000 1.066 92 T CB 0.093 68.749 68.868 -0.354 0.000 0.959 92 T HN 0.532 nan 8.240 nan 0.000 0.488 93 N N 1.549 120.207 118.700 -0.070 0.000 2.437 93 N HA 0.515 5.260 4.740 0.010 0.000 0.243 93 N C 1.025 176.562 175.510 0.045 0.000 1.041 93 N CA 0.055 53.098 53.050 -0.012 0.000 0.940 93 N CB 1.258 39.748 38.487 0.004 0.000 1.133 93 N HN 0.277 nan 8.380 nan 0.000 0.506 94 A N 4.676 127.535 122.820 0.065 0.000 1.968 94 A HA -0.066 4.259 4.320 0.010 0.000 0.217 94 A C 2.106 179.775 177.584 0.143 0.000 1.169 94 A CA 0.933 53.096 52.037 0.211 0.000 0.638 94 A CB -0.129 19.022 19.000 0.252 0.000 0.812 94 A HN 0.748 nan 8.150 nan 0.000 0.446 95 R N -0.602 119.947 120.500 0.082 0.000 2.081 95 R HA -0.145 4.201 4.340 0.010 0.000 0.235 95 R C 2.242 178.578 176.300 0.060 0.000 1.131 95 R CA 1.603 57.739 56.100 0.059 0.000 0.960 95 R CB -0.257 30.067 30.300 0.040 0.000 0.856 95 R HN 0.749 nan 8.270 nan 0.000 0.436 96 E N -0.193 120.045 120.200 0.063 0.000 2.106 96 E HA -0.140 4.216 4.350 0.010 0.000 0.192 96 E C 1.453 178.105 176.600 0.086 0.000 0.984 96 E CA 1.484 57.924 56.400 0.066 0.000 0.806 96 E CB 0.178 29.916 29.700 0.062 0.000 0.750 96 E HN 0.217 nan 8.360 nan 0.000 0.458 97 T N 1.022 115.643 114.554 0.112 0.000 2.684 97 T HA -0.169 4.187 4.350 0.010 0.000 0.267 97 T C 1.833 176.580 174.700 0.080 0.000 1.036 97 T CA 1.421 63.594 62.100 0.122 0.000 1.148 97 T CB -0.206 68.772 68.868 0.184 0.000 0.863 97 T HN 0.183 nan 8.240 nan 0.000 0.436 98 I N 0.813 121.419 120.570 0.061 0.000 2.226 98 I HA -0.182 3.994 4.170 0.010 0.000 0.245 98 I C 2.760 178.911 176.117 0.057 0.000 1.100 98 I CA 1.449 62.773 61.300 0.040 0.000 1.374 98 I CB -0.362 37.655 38.000 0.028 0.000 1.057 98 I HN 0.366 nan 8.210 nan 0.000 0.413 99 E N 1.379 121.617 120.200 0.063 0.000 2.085 99 E HA -0.237 4.119 4.350 0.010 0.000 0.194 99 E C 2.321 178.980 176.600 0.098 0.000 0.994 99 E CA 1.342 57.785 56.400 0.071 0.000 0.801 99 E CB -0.063 29.671 29.700 0.055 0.000 0.743 99 E HN 0.465 nan 8.360 nan 0.000 0.453 100 L N 0.368 121.648 121.223 0.095 0.000 2.109 100 L HA -0.106 4.239 4.340 0.010 0.000 0.207 100 L C 2.658 179.616 176.870 0.146 0.000 1.086 100 L CA 0.902 55.814 54.840 0.120 0.000 0.760 100 L CB -0.173 41.951 42.059 0.108 0.000 0.910 100 L HN 0.097 nan 8.230 nan 0.000 0.437 101 S N -0.626 115.138 115.700 0.106 0.000 2.368 101 S HA -0.185 4.291 4.470 0.010 0.000 0.224 101 S C 1.937 176.584 174.600 0.079 0.000 1.029 101 S CA 1.090 59.340 58.200 0.084 0.000 0.988 101 S CB -0.144 63.087 63.200 0.051 0.000 0.838 101 S HN 0.450 nan 8.310 nan 0.000 0.462 102 Q N -0.041 119.807 119.800 0.081 0.000 2.119 102 Q HA -0.122 4.224 4.340 0.010 0.000 0.201 102 Q C 2.114 178.160 176.000 0.077 0.000 0.972 102 Q CA 1.063 56.906 55.803 0.066 0.000 0.847 102 Q CB -0.260 28.514 28.738 0.059 0.000 0.903 102 Q HN 0.651 nan 8.270 nan 0.000 0.433 103 H N 0.569 119.660 119.070 0.036 0.000 2.321 103 H HA -0.067 4.495 4.556 0.009 0.000 0.300 103 H C 1.891 177.241 175.328 0.038 0.000 1.087 103 H CA 1.574 57.644 56.048 0.037 0.000 1.319 103 H CB 0.163 29.950 29.762 0.042 0.000 1.379 103 H HN 0.240 nan 8.280 nan 0.000 0.501 104 A N 1.039 123.910 122.820 0.085 0.000 1.883 104 A HA -0.264 4.062 4.320 0.010 0.000 0.217 104 A C 2.523 180.088 177.584 -0.032 0.000 1.186 104 A CA 2.064 54.123 52.037 0.036 0.000 0.624 104 A CB -0.951 18.115 19.000 0.109 0.000 0.822 104 A HN 0.671 nan 8.150 nan 0.000 0.444 105 Q N -1.372 118.423 119.800 -0.010 0.000 2.050 105 Q HA -0.254 4.092 4.340 0.010 0.000 0.202 105 Q C 2.371 178.342 176.000 -0.047 0.000 0.980 105 Q CA 1.722 57.518 55.803 -0.012 0.000 0.840 105 Q CB -0.228 28.514 28.738 0.006 0.000 0.898 105 Q HN 0.652 nan 8.270 nan 0.000 0.424 106 Q N -0.224 119.528 119.800 -0.079 0.000 2.135 106 Q HA -0.157 4.189 4.340 0.010 0.000 0.204 106 Q C 1.721 177.634 176.000 -0.145 0.000 0.981 106 Q CA 1.725 57.467 55.803 -0.102 0.000 0.856 106 Q CB -0.216 28.463 28.738 -0.098 0.000 0.902 106 Q HN 0.510 nan 8.270 nan 0.000 0.425 107 A N -1.158 121.517 122.820 -0.241 0.000 2.167 107 A HA 0.240 4.565 4.320 0.010 0.000 0.214 107 A C 1.373 178.896 177.584 -0.101 0.000 1.151 107 A CA 1.229 53.135 52.037 -0.219 0.000 0.735 107 A CB -0.094 18.699 19.000 -0.345 0.000 0.802 107 A HN 0.508 nan 8.150 nan 0.000 0.467 108 G N -2.204 106.556 108.800 -0.067 0.000 2.138 108 G HA2 0.190 4.156 3.960 0.010 0.000 0.193 108 G HA3 0.190 4.156 3.960 0.010 0.000 0.193 108 G C 0.382 175.285 174.900 0.005 0.000 0.998 108 G CA 0.126 45.210 45.100 -0.027 0.000 0.668 108 G HN 1.454 nan 8.290 nan 0.000 0.516 109 A N -0.071 122.758 122.820 0.015 0.000 2.448 109 A HA 0.512 4.838 4.320 0.010 0.000 0.239 109 A C 1.141 178.774 177.584 0.083 0.000 1.080 109 A CA 0.932 53.006 52.037 0.061 0.000 0.779 109 A CB 0.304 19.345 19.000 0.069 0.000 1.026 109 A HN 0.249 nan 8.150 nan 0.000 0.499 110 D N 0.117 120.599 120.400 0.137 0.000 2.366 110 D HA 0.264 4.910 4.640 0.010 0.000 0.205 110 D C 0.736 177.210 176.300 0.289 0.000 1.022 110 D CA 1.377 55.504 54.000 0.211 0.000 0.868 110 D CB 0.595 41.568 40.800 0.288 0.000 0.953 110 D HN 0.734 nan 8.370 nan 0.000 0.514 111 G N 0.886 109.751 108.800 0.108 0.000 2.576 111 G HA2 0.509 4.475 3.960 0.010 0.000 0.290 111 G HA3 0.509 4.475 3.960 0.010 0.000 0.290 111 G C -1.456 173.374 174.900 -0.117 0.000 1.442 111 G CA -0.835 44.240 45.100 -0.042 0.000 0.792 111 G HN 0.075 nan 8.290 nan 0.000 0.491 112 I N -1.893 118.606 120.570 -0.119 0.000 2.740 112 I HA 0.868 5.044 4.170 0.010 0.000 0.303 112 I C -0.884 175.139 176.117 -0.155 0.000 1.044 112 I CA -1.403 59.854 61.300 -0.072 0.000 1.064 112 I CB 2.330 40.336 38.000 0.009 0.000 1.249 112 I HN 0.252 nan 8.210 nan 0.000 0.433 113 V N 5.192 125.040 119.914 -0.110 0.000 2.448 113 V HA 0.486 4.612 4.120 0.010 0.000 0.295 113 V C -0.181 175.958 176.094 0.075 0.000 1.025 113 V CA -0.586 61.618 62.300 -0.160 0.000 0.859 113 V CB 1.653 33.145 31.823 -0.551 0.000 0.988 113 V HN 0.582 nan 8.190 nan 0.000 0.431 114 V N 6.277 126.278 119.914 0.145 0.000 2.409 114 V HA 0.482 4.607 4.120 0.010 0.000 0.290 114 V C -0.152 176.213 176.094 0.452 0.000 1.017 114 V CA -0.452 62.021 62.300 0.288 0.000 0.841 114 V CB 1.746 33.766 31.823 0.328 0.000 1.003 114 V HN 0.794 nan 8.190 nan 0.000 0.426 115 I N 5.075 125.863 120.570 0.363 0.000 2.662 115 I HA 0.357 4.532 4.170 0.010 0.000 0.291 115 I C 0.627 177.010 176.117 0.443 0.000 1.046 115 I CA -0.231 61.258 61.300 0.315 0.000 1.361 115 I CB 1.045 39.032 38.000 -0.023 0.000 1.429 115 I HN 0.869 nan 8.210 nan 0.000 0.558 116 N N 6.645 125.628 118.700 0.472 0.000 2.453 116 N HA 0.190 4.935 4.740 0.010 0.000 0.253 116 N C -2.735 172.816 175.510 0.068 0.000 1.252 116 N CA -1.333 51.882 53.050 0.274 0.000 0.917 116 N CB -0.397 38.302 38.487 0.354 0.000 1.117 116 N HN 0.249 nan 8.380 nan 0.000 0.442 117 P HA -0.012 nan 4.420 nan 0.000 0.265 117 P C -0.502 176.721 177.300 -0.128 0.000 1.193 117 P CA 0.270 63.166 63.100 -0.340 0.000 0.765 117 P CB -0.148 31.279 31.700 -0.456 0.000 0.823 118 Y N 0.788 121.097 120.300 0.015 0.000 2.641 118 Y HA 0.374 4.930 4.550 0.010 0.000 0.248 118 Y C 0.921 176.844 175.900 0.038 0.000 1.170 118 Y CA -0.568 57.543 58.100 0.019 0.000 1.201 118 Y CB -0.867 37.600 38.460 0.011 0.000 1.232 118 Y HN 0.225 nan 8.280 nan 0.000 0.537 119 Y N 0.075 120.284 120.300 -0.152 0.000 2.380 119 Y HA 0.272 4.827 4.550 0.009 0.000 0.255 119 Y C 0.154 175.948 175.900 -0.176 0.000 1.051 119 Y CA -0.562 57.438 58.100 -0.167 0.000 1.097 119 Y CB -0.501 37.809 38.460 -0.250 0.000 1.034 119 Y HN 0.008 nan 8.280 nan 0.000 0.479 120 W N 3.892 125.094 121.300 -0.164 0.000 2.264 120 W HA 0.161 4.827 4.660 0.010 0.000 0.331 120 W C -0.166 176.273 176.519 -0.133 0.000 1.364 120 W CA -0.443 56.788 57.345 -0.190 0.000 1.253 120 W CB 0.378 29.779 29.460 -0.098 0.000 1.215 120 W HN 0.003 nan 8.180 nan 0.000 0.561 121 K N 4.260 124.747 120.400 0.145 0.000 2.206 121 K HA 0.266 4.591 4.320 0.010 0.000 0.268 121 K C -0.276 176.381 176.600 0.095 0.000 1.111 121 K CA -0.573 55.767 56.287 0.088 0.000 0.955 121 K CB 0.297 32.832 32.500 0.058 0.000 1.406 121 K HN 0.250 nan 8.250 nan 0.000 0.427 122 V N 2.482 122.430 119.914 0.057 0.000 2.924 122 V HA -0.035 4.091 4.120 0.010 0.000 0.305 122 V C 0.926 177.028 176.094 0.014 0.000 1.073 122 V CA -0.018 62.286 62.300 0.007 0.000 1.098 122 V CB 1.207 32.999 31.823 -0.051 0.000 1.000 122 V HN 0.953 nan 8.190 nan 0.000 0.484 123 S N 3.218 118.913 115.700 -0.007 0.000 2.560 123 S HA -0.040 4.436 4.470 0.010 0.000 0.276 123 S C 1.174 175.793 174.600 0.030 0.000 1.350 123 S CA 0.681 58.885 58.200 0.008 0.000 1.024 123 S CB 0.320 63.513 63.200 -0.011 0.000 0.864 123 S HN 0.878 nan 8.310 nan 0.000 0.536 124 E N 1.900 122.127 120.200 0.044 0.000 2.058 124 E HA -0.223 4.132 4.350 0.010 0.000 0.194 124 E C 2.245 178.884 176.600 0.065 0.000 0.997 124 E CA 1.351 57.791 56.400 0.065 0.000 0.801 124 E CB -0.668 29.069 29.700 0.062 0.000 0.746 124 E HN 0.869 nan 8.360 nan 0.000 0.450 125 A N 1.413 124.258 122.820 0.043 0.000 1.892 125 A HA -0.262 4.064 4.320 0.010 0.000 0.218 125 A C 1.957 179.566 177.584 0.042 0.000 1.188 125 A CA 1.959 54.020 52.037 0.039 0.000 0.631 125 A CB -0.772 18.240 19.000 0.020 0.000 0.822 125 A HN 0.303 nan 8.150 nan 0.000 0.447 126 N N -0.564 118.151 118.700 0.024 0.000 2.223 126 N HA -0.104 4.642 4.740 0.010 0.000 0.185 126 N C 1.530 177.069 175.510 0.048 0.000 1.016 126 N CA 1.310 54.370 53.050 0.017 0.000 0.863 126 N CB -0.479 37.990 38.487 -0.029 0.000 0.983 126 N HN 0.437 nan 8.380 nan 0.000 0.429 127 L N 1.026 122.289 121.223 0.067 0.000 2.023 127 L HA 0.061 4.407 4.340 0.010 0.000 0.205 127 L C 1.965 178.967 176.870 0.221 0.000 1.073 127 L CA 1.156 56.063 54.840 0.112 0.000 0.745 127 L CB -0.593 41.559 42.059 0.156 0.000 0.900 127 L HN 0.030 nan 8.230 nan 0.000 0.435 128 I N -1.060 119.636 120.570 0.211 0.000 2.151 128 I HA -0.396 3.780 4.170 0.010 0.000 0.243 128 I C 2.911 179.133 176.117 0.175 0.000 1.080 128 I CA 1.589 63.019 61.300 0.216 0.000 1.339 128 I CB -0.457 37.624 38.000 0.135 0.000 1.039 128 I HN 0.180 nan 8.210 nan 0.000 0.409 129 R N -0.181 120.391 120.500 0.120 0.000 2.083 129 R HA -0.247 4.098 4.340 0.010 0.000 0.237 129 R C 2.294 178.648 176.300 0.090 0.000 1.137 129 R CA 1.965 58.118 56.100 0.087 0.000 0.951 129 R CB -1.380 28.958 30.300 0.064 0.000 0.851 129 R HN 0.601 nan 8.270 nan 0.000 0.434 130 Y N 0.173 120.444 120.300 -0.049 0.000 2.097 130 Y HA -0.178 4.378 4.550 0.009 0.000 0.282 130 Y C 1.924 177.761 175.900 -0.105 0.000 1.152 130 Y CA 2.093 60.111 58.100 -0.137 0.000 1.136 130 Y CB -0.783 37.503 38.460 -0.291 0.000 0.975 130 Y HN 0.237 nan 8.280 nan 0.000 0.498 131 F N 0.860 120.763 119.950 -0.078 0.000 2.171 131 F HA -0.132 4.400 4.527 0.010 0.000 0.300 131 F C 2.363 178.085 175.800 -0.130 0.000 1.090 131 F CA 1.840 59.740 58.000 -0.166 0.000 1.293 131 F CB -0.735 38.267 39.000 0.004 0.000 1.013 131 F HN 0.154 nan 8.300 nan 0.000 0.486 132 E N -0.356 119.914 120.200 0.116 0.000 2.106 132 E HA -0.230 4.126 4.350 0.010 0.000 0.192 132 E C 2.128 178.730 176.600 0.004 0.000 0.984 132 E CA 1.168 57.602 56.400 0.057 0.000 0.806 132 E CB -0.267 29.468 29.700 0.059 0.000 0.750 132 E HN 0.543 nan 8.360 nan 0.000 0.458 133 Q N 0.247 120.027 119.800 -0.034 0.000 2.079 133 Q HA -0.126 4.220 4.340 0.010 0.000 0.200 133 Q C 2.574 178.522 176.000 -0.086 0.000 0.974 133 Q CA 1.596 57.369 55.803 -0.051 0.000 0.840 133 Q CB -0.093 28.620 28.738 -0.042 0.000 0.898 133 Q HN 0.297 nan 8.270 nan 0.000 0.430 134 V N -1.177 118.629 119.914 -0.180 0.000 2.453 134 V HA -0.048 4.078 4.120 0.010 0.000 0.247 134 V C 2.069 178.131 176.094 -0.054 0.000 1.048 134 V CA 1.624 63.835 62.300 -0.148 0.000 1.049 134 V CB -0.703 30.969 31.823 -0.251 0.000 0.672 134 V HN 0.268 nan 8.190 nan 0.000 0.457 135 A N 0.485 123.290 122.820 -0.024 0.000 1.908 135 A HA -0.243 4.083 4.320 0.010 0.000 0.218 135 A C 1.875 179.461 177.584 0.003 0.000 1.181 135 A CA 2.194 54.234 52.037 0.005 0.000 0.627 135 A CB -0.929 18.084 19.000 0.022 0.000 0.818 135 A HN 0.621 nan 8.150 nan 0.000 0.445 136 D N -0.373 120.026 120.400 -0.001 0.000 2.312 136 D HA -0.066 4.579 4.640 0.010 0.000 0.211 136 D C 2.197 178.498 176.300 0.002 0.000 0.964 136 D CA 1.298 55.299 54.000 0.003 0.000 0.877 136 D CB -0.163 40.639 40.800 0.004 0.000 0.924 136 D HN 0.598 nan 8.370 nan 0.000 0.515 137 S N -0.296 115.401 115.700 -0.003 0.000 2.489 137 S HA 0.022 4.498 4.470 0.010 0.000 0.228 137 S C 0.848 175.454 174.600 0.010 0.000 0.995 137 S CA 0.103 58.304 58.200 0.003 0.000 0.934 137 S CB -0.209 62.990 63.200 -0.001 0.000 0.771 137 S HN 0.073 nan 8.310 nan 0.000 0.522 138 V N -1.630 118.290 119.914 0.010 0.000 3.102 138 V HA 0.741 4.867 4.120 0.010 0.000 0.312 138 V C 0.639 176.741 176.094 0.014 0.000 1.135 138 V CA -0.225 62.084 62.300 0.015 0.000 1.022 138 V CB 1.322 33.157 31.823 0.019 0.000 1.056 138 V HN 0.236 nan 8.190 nan 0.000 0.436 139 T N -0.819 113.744 114.554 0.016 0.000 3.069 139 T HA 0.366 4.721 4.350 0.010 0.000 0.252 139 T C 0.318 175.031 174.700 0.022 0.000 1.053 139 T CA 0.064 62.173 62.100 0.015 0.000 0.964 139 T CB -0.037 68.838 68.868 0.011 0.000 1.005 139 T HN 0.435 nan 8.240 nan 0.000 0.532 140 L N 3.317 124.557 121.223 0.028 0.000 2.418 140 L HA 0.457 4.803 4.340 0.010 0.000 0.265 140 L C -2.188 174.712 176.870 0.051 0.000 1.143 140 L CA -2.186 52.681 54.840 0.046 0.000 0.809 140 L CB 0.493 42.578 42.059 0.044 0.000 1.124 140 L HN -0.044 nan 8.230 nan 0.000 0.456 141 P HA 0.069 nan 4.420 nan 0.000 0.268 141 P C -1.180 176.142 177.300 0.037 0.000 1.205 141 P CA -0.010 63.148 63.100 0.097 0.000 0.771 141 P CB 0.540 32.382 31.700 0.237 0.000 0.858 142 V N 4.255 124.166 119.914 -0.006 0.000 2.448 142 V HA 0.405 4.531 4.120 0.010 0.000 0.295 142 V C 0.294 176.316 176.094 -0.119 0.000 1.025 142 V CA -0.600 61.666 62.300 -0.056 0.000 0.859 142 V CB 1.456 33.266 31.823 -0.022 0.000 0.988 142 V HN 0.550 nan 8.190 nan 0.000 0.431 143 M N 5.682 125.163 119.600 -0.197 0.000 2.180 143 M HA 0.557 5.043 4.480 0.010 0.000 0.350 143 M C -0.749 175.440 176.300 -0.185 0.000 1.125 143 M CA -0.163 54.978 55.300 -0.264 0.000 1.031 143 M CB 0.885 33.237 32.600 -0.413 0.000 1.623 143 M HN 0.533 nan 8.290 nan 0.000 0.451 144 L N 4.313 125.439 121.223 -0.161 0.000 2.472 144 L HA 0.228 4.574 4.340 0.010 0.000 0.260 144 L C -0.838 176.035 176.870 0.006 0.000 1.209 144 L CA -0.248 54.526 54.840 -0.110 0.000 0.817 144 L CB 0.400 42.340 42.059 -0.199 0.000 1.106 144 L HN 0.674 nan 8.230 nan 0.000 0.479 145 Y N 1.806 122.096 120.300 -0.017 0.000 2.333 145 Y HA 0.273 4.828 4.550 0.010 0.000 0.324 145 Y C -0.574 175.391 175.900 0.108 0.000 1.033 145 Y CA -1.119 56.992 58.100 0.018 0.000 1.224 145 Y CB 1.350 39.840 38.460 0.050 0.000 1.120 145 Y HN 0.586 nan 8.280 nan 0.000 0.457 146 N N 5.237 124.171 118.700 0.390 0.000 2.422 146 N HA 0.222 4.968 4.740 0.010 0.000 0.266 146 N C -1.692 173.994 175.510 0.294 0.000 1.007 146 N CA -0.146 53.062 53.050 0.264 0.000 0.941 146 N CB 0.561 39.142 38.487 0.157 0.000 1.115 146 N HN 0.539 nan 8.380 nan 0.000 0.492 147 F N 7.127 127.111 119.950 0.057 0.000 2.708 147 F HA 0.450 4.983 4.527 0.010 0.000 0.344 147 F C -2.023 173.779 175.800 0.002 0.000 1.447 147 F CA -2.197 55.812 58.000 0.014 0.000 1.140 147 F CB 1.130 40.101 39.000 -0.049 0.000 1.657 147 F HN 0.444 nan 8.300 nan 0.000 0.598 148 P HA -0.119 nan 4.420 nan 0.000 0.220 148 P C 1.502 178.858 177.300 0.093 0.000 1.148 148 P CA 1.499 64.680 63.100 0.135 0.000 0.803 148 P CB 0.191 31.939 31.700 0.081 0.000 0.782 149 A N -0.026 122.891 122.820 0.163 0.000 1.978 149 A HA -0.131 4.195 4.320 0.010 0.000 0.220 149 A C 2.318 179.820 177.584 -0.137 0.000 1.170 149 A CA 1.374 53.452 52.037 0.067 0.000 0.636 149 A CB -1.351 17.782 19.000 0.222 0.000 0.810 149 A HN 0.172 nan 8.150 nan 0.000 0.448 150 L N -1.032 119.960 121.223 -0.386 0.000 2.221 150 L HA -0.042 4.304 4.340 0.010 0.000 0.202 150 L C 2.866 179.606 176.870 -0.217 0.000 1.074 150 L CA 1.512 56.085 54.840 -0.446 0.000 0.795 150 L CB -0.800 40.752 42.059 -0.844 0.000 0.960 150 L HN 0.584 nan 8.230 nan 0.000 0.458 151 T N -3.174 111.317 114.554 -0.106 0.000 2.942 151 T HA 0.040 4.396 4.350 0.010 0.000 0.265 151 T C 1.608 176.337 174.700 0.050 0.000 1.062 151 T CA 0.746 62.873 62.100 0.046 0.000 1.139 151 T CB -0.085 68.854 68.868 0.119 0.000 0.883 151 T HN 0.440 nan 8.240 nan 0.000 0.468 152 G N 1.052 109.866 108.800 0.023 0.000 2.168 152 G HA2 -0.286 3.680 3.960 0.010 0.000 0.257 152 G HA3 -0.286 3.680 3.960 0.010 0.000 0.257 152 G C -0.123 174.806 174.900 0.048 0.000 0.997 152 G CA 0.472 45.587 45.100 0.025 0.000 0.708 152 G HN 0.943 nan 8.290 nan 0.000 0.520 153 Q N 0.149 119.994 119.800 0.076 0.000 2.295 153 Q HA 0.435 4.780 4.340 0.010 0.000 0.259 153 Q C -1.268 174.802 176.000 0.117 0.000 0.966 153 Q CA -0.776 55.083 55.803 0.093 0.000 0.763 153 Q CB 1.113 29.911 28.738 0.099 0.000 1.283 153 Q HN 0.217 nan 8.270 nan 0.000 0.445 154 D N 3.042 123.508 120.400 0.110 0.000 2.424 154 D HA 0.139 4.785 4.640 0.010 0.000 0.244 154 D C -0.574 175.825 176.300 0.165 0.000 1.134 154 D CA 0.056 54.132 54.000 0.126 0.000 0.881 154 D CB 0.758 41.634 40.800 0.127 0.000 1.191 154 D HN 0.531 nan 8.370 nan 0.000 0.445 155 L N 4.338 125.674 121.223 0.188 0.000 2.302 155 L HA 0.230 4.575 4.340 0.010 0.000 0.285 155 L C 0.815 177.814 176.870 0.215 0.000 1.090 155 L CA -0.734 54.220 54.840 0.190 0.000 0.866 155 L CB 0.048 42.210 42.059 0.171 0.000 1.244 155 L HN 0.507 nan 8.230 nan 0.000 0.435 156 T N -0.097 114.555 114.554 0.163 0.000 2.900 156 T HA 0.137 4.493 4.350 0.010 0.000 0.307 156 T C -1.668 173.035 174.700 0.006 0.000 1.065 156 T CA -1.398 60.766 62.100 0.107 0.000 1.105 156 T CB 1.003 69.910 68.868 0.066 0.000 0.979 156 T HN 0.253 nan 8.240 nan 0.000 0.544 157 P HA -0.125 nan 4.420 nan 0.000 0.217 157 P C 1.666 178.921 177.300 -0.075 0.000 1.151 157 P CA 1.701 64.732 63.100 -0.116 0.000 0.849 157 P CB -0.290 31.311 31.700 -0.164 0.000 0.787 158 A N -0.926 121.866 122.820 -0.046 0.000 1.902 158 A HA -0.173 4.153 4.320 0.010 0.000 0.217 158 A C 2.178 179.752 177.584 -0.016 0.000 1.181 158 A CA 1.478 53.499 52.037 -0.027 0.000 0.623 158 A CB -1.633 17.361 19.000 -0.010 0.000 0.818 158 A HN 0.190 nan 8.150 nan 0.000 0.443 159 L N -0.209 121.017 121.223 0.004 0.000 2.093 159 L HA -0.097 4.248 4.340 0.010 0.000 0.208 159 L C 2.316 179.177 176.870 -0.016 0.000 1.085 159 L CA 1.638 56.491 54.840 0.022 0.000 0.755 159 L CB -0.219 41.880 42.059 0.067 0.000 0.904 159 L HN 0.152 nan 8.230 nan 0.000 0.435 160 V N -0.131 119.754 119.914 -0.049 0.000 2.427 160 V HA -0.248 3.878 4.120 0.010 0.000 0.248 160 V C 2.672 178.644 176.094 -0.203 0.000 1.051 160 V CA 1.835 64.066 62.300 -0.115 0.000 1.048 160 V CB -0.799 30.965 31.823 -0.099 0.000 0.666 160 V HN 0.459 nan 8.190 nan 0.000 0.456 161 K N 0.278 120.573 120.400 -0.174 0.000 2.026 161 K HA -0.193 4.132 4.320 0.010 0.000 0.208 161 K C 2.205 178.769 176.600 -0.061 0.000 1.048 161 K CA 2.157 58.360 56.287 -0.140 0.000 0.929 161 K CB -0.551 31.900 32.500 -0.080 0.000 0.713 161 K HN 0.498 nan 8.250 nan 0.000 0.439 162 T N 2.403 116.938 114.554 -0.032 0.000 2.699 162 T HA -0.169 4.187 4.350 0.010 0.000 0.268 162 T C 1.946 176.640 174.700 -0.009 0.000 1.036 162 T CA 1.577 63.676 62.100 -0.002 0.000 1.147 162 T CB -0.155 68.722 68.868 0.015 0.000 0.862 162 T HN 0.186 nan 8.240 nan 0.000 0.446 163 L N 0.438 121.639 121.223 -0.036 0.000 2.056 163 L HA -0.013 4.333 4.340 0.010 0.000 0.207 163 L C 3.036 179.863 176.870 -0.071 0.000 1.078 163 L CA 1.097 55.916 54.840 -0.035 0.000 0.749 163 L CB -0.623 41.396 42.059 -0.065 0.000 0.901 163 L HN 0.236 nan 8.230 nan 0.000 0.433 164 A N -0.205 122.516 122.820 -0.165 0.000 1.972 164 A HA -0.225 4.101 4.320 0.010 0.000 0.219 164 A C 1.860 179.248 177.584 -0.326 0.000 1.169 164 A CA 1.928 53.766 52.037 -0.332 0.000 0.635 164 A CB -0.459 18.111 19.000 -0.716 0.000 0.810 164 A HN 0.349 nan 8.150 nan 0.000 0.446 165 D N -0.826 119.534 120.400 -0.068 0.000 2.144 165 D HA -0.078 4.568 4.640 0.010 0.000 0.200 165 D C 2.196 178.524 176.300 0.046 0.000 0.978 165 D CA 1.521 55.583 54.000 0.103 0.000 0.833 165 D CB -0.218 40.650 40.800 0.112 0.000 0.961 165 D HN 0.417 nan 8.370 nan 0.000 0.470 166 S N -0.727 114.982 115.700 0.015 0.000 2.406 166 S HA 0.010 4.486 4.470 0.010 0.000 0.224 166 S C 0.591 175.202 174.600 0.019 0.000 1.030 166 S CA 0.437 58.651 58.200 0.023 0.000 0.958 166 S CB 0.234 63.451 63.200 0.029 0.000 0.811 166 S HN -0.055 nan 8.310 nan 0.000 0.489 167 R N 1.360 121.863 120.500 0.004 0.000 2.502 167 R HA 0.306 4.651 4.340 0.010 0.000 0.300 167 R C 0.752 177.050 176.300 -0.002 0.000 0.984 167 R CA 0.129 56.233 56.100 0.008 0.000 0.882 167 R CB 1.115 31.424 30.300 0.015 0.000 1.180 167 R HN 0.375 nan 8.270 nan 0.000 0.444 168 S N 1.200 116.905 115.700 0.008 0.000 2.474 168 S HA -0.147 4.329 4.470 0.010 0.000 0.235 168 S C 1.094 175.700 174.600 0.010 0.000 0.997 168 S CA 1.042 59.248 58.200 0.010 0.000 0.949 168 S CB -0.068 63.142 63.200 0.017 0.000 0.766 168 S HN 0.656 nan 8.310 nan 0.000 0.517 169 N N 1.516 120.222 118.700 0.010 0.000 2.336 169 N HA 0.081 4.827 4.740 0.010 0.000 0.189 169 N C 0.133 175.648 175.510 0.008 0.000 1.113 169 N CA -0.091 52.967 53.050 0.013 0.000 0.858 169 N CB -0.458 38.038 38.487 0.016 0.000 0.970 169 N HN 0.479 nan 8.380 nan 0.000 0.471 170 I N 1.936 122.512 120.570 0.009 0.000 2.294 170 I HA 0.078 4.254 4.170 0.010 0.000 0.295 170 I C 0.434 176.593 176.117 0.071 0.000 1.098 170 I CA -0.437 60.873 61.300 0.018 0.000 1.277 170 I CB 0.338 38.348 38.000 0.017 0.000 1.434 170 I HN 0.034 nan 8.210 nan 0.000 0.498 171 I N 2.087 122.613 120.570 -0.073 0.000 4.338 171 I HA 0.623 4.799 4.170 0.010 0.000 0.329 171 I C 0.548 176.165 176.117 -0.833 0.000 1.378 171 I CA -0.365 60.808 61.300 -0.211 0.000 1.170 171 I CB 0.263 38.219 38.000 -0.073 0.000 1.206 171 I HN 0.396 nan 8.210 nan 0.000 0.432 172 G N 0.495 108.641 108.800 -1.090 0.000 2.495 172 G HA2 0.684 4.650 3.960 0.010 0.000 0.294 172 G HA3 0.684 4.650 3.960 0.010 0.000 0.294 172 G C -2.136 172.364 174.900 -0.666 0.000 1.397 172 G CA -0.573 43.733 45.100 -1.323 0.000 0.790 172 G HN 0.173 nan 8.290 nan 0.000 0.486 173 I N -0.227 120.120 120.570 -0.372 0.000 2.692 173 I HA 0.544 4.720 4.170 0.010 0.000 0.293 173 I C -0.873 175.142 176.117 -0.169 0.000 1.200 173 I CA -0.952 60.273 61.300 -0.125 0.000 1.036 173 I CB 2.202 40.272 38.000 0.117 0.000 1.258 173 I HN 0.486 nan 8.210 nan 0.000 0.421 174 K N 5.519 125.781 120.400 -0.229 0.000 2.267 174 K HA 0.241 4.567 4.320 0.010 0.000 0.282 174 K C -1.167 175.339 176.600 -0.156 0.000 1.078 174 K CA -0.341 55.769 56.287 -0.295 0.000 0.903 174 K CB 0.636 32.776 32.500 -0.599 0.000 1.111 174 K HN 0.440 nan 8.250 nan 0.000 0.475 175 D N 3.436 123.763 120.400 -0.122 0.000 2.454 175 D HA 0.145 4.791 4.640 0.010 0.000 0.225 175 D C -1.155 175.022 176.300 -0.205 0.000 1.081 175 D CA -0.238 53.721 54.000 -0.069 0.000 0.864 175 D CB 1.118 41.941 40.800 0.039 0.000 1.040 175 D HN 0.358 nan 8.370 nan 0.000 0.517 176 T N 5.040 119.425 114.554 -0.281 0.000 3.029 176 T HA 0.476 4.832 4.350 0.010 0.000 0.346 176 T C 0.022 174.424 174.700 -0.497 0.000 1.211 176 T CA -0.477 61.239 62.100 -0.641 0.000 1.009 176 T CB -0.164 68.108 68.868 -0.995 0.000 1.084 176 T HN 0.411 nan 8.240 nan 0.000 0.536 177 I N 1.835 122.192 120.570 -0.354 0.000 2.743 177 I HA 0.249 4.424 4.170 0.010 0.000 0.292 177 I C -1.539 174.660 176.117 0.135 0.000 1.343 177 I CA -0.767 60.514 61.300 -0.032 0.000 1.038 177 I CB 2.280 40.167 38.000 -0.188 0.000 1.311 177 I HN 0.227 nan 8.210 nan 0.000 0.426 178 D N 5.262 125.842 120.400 0.299 0.000 2.551 178 D HA 0.277 4.923 4.640 0.010 0.000 0.223 178 D C -1.032 175.328 176.300 0.100 0.000 1.144 178 D CA 0.673 54.806 54.000 0.222 0.000 1.025 178 D CB 0.266 41.185 40.800 0.198 0.000 1.085 178 D HN 0.401 nan 8.370 nan 0.000 0.506 179 S N 2.229 117.880 115.700 -0.082 0.000 2.652 179 S HA 0.173 4.649 4.470 0.010 0.000 0.273 179 S C 0.836 175.454 174.600 0.029 0.000 1.172 179 S CA -0.759 57.466 58.200 0.041 0.000 1.009 179 S CB 0.929 64.173 63.200 0.073 0.000 1.094 179 S HN -0.002 nan 8.310 nan 0.000 0.471 180 V N 4.884 124.881 119.914 0.139 0.000 2.358 180 V HA -0.065 4.060 4.120 0.010 0.000 0.246 180 V C 2.841 178.971 176.094 0.060 0.000 1.047 180 V CA 2.393 64.769 62.300 0.128 0.000 1.035 180 V CB -1.195 30.713 31.823 0.141 0.000 0.658 180 V HN 0.936 nan 8.190 nan 0.000 0.452 181 A N -0.774 122.079 122.820 0.055 0.000 1.883 181 A HA -0.309 4.017 4.320 0.010 0.000 0.217 181 A C 2.271 179.860 177.584 0.008 0.000 1.186 181 A CA 2.112 54.158 52.037 0.016 0.000 0.624 181 A CB -0.947 18.069 19.000 0.027 0.000 0.822 181 A HN 0.660 nan 8.150 nan 0.000 0.444 182 H N -0.720 118.339 119.070 -0.019 0.000 2.352 182 H HA -0.112 4.450 4.556 0.009 0.000 0.299 182 H C 1.957 177.268 175.328 -0.027 0.000 1.097 182 H CA 1.879 57.915 56.048 -0.019 0.000 1.311 182 H CB -0.056 29.700 29.762 -0.011 0.000 1.377 182 H HN 0.294 nan 8.280 nan 0.000 0.504 183 L N 1.084 122.358 121.223 0.085 0.000 2.017 183 L HA -0.141 4.204 4.340 0.010 0.000 0.208 183 L C 2.883 179.749 176.870 -0.007 0.000 1.073 183 L CA 1.547 56.410 54.840 0.039 0.000 0.745 183 L CB -1.181 40.892 42.059 0.024 0.000 0.894 183 L HN 0.256 nan 8.230 nan 0.000 0.432 184 R N -1.169 119.307 120.500 -0.039 0.000 2.073 184 R HA -0.163 4.183 4.340 0.010 0.000 0.234 184 R C 2.508 178.703 176.300 -0.175 0.000 1.134 184 R CA 1.832 57.870 56.100 -0.103 0.000 0.952 184 R CB -0.262 29.939 30.300 -0.165 0.000 0.850 184 R HN 0.263 nan 8.270 nan 0.000 0.433 185 S N -0.024 115.566 115.700 -0.184 0.000 2.383 185 S HA -0.138 4.338 4.470 0.010 0.000 0.227 185 S C 1.833 176.363 174.600 -0.117 0.000 1.026 185 S CA 1.257 59.350 58.200 -0.179 0.000 0.981 185 S CB -0.129 62.956 63.200 -0.192 0.000 0.818 185 S HN 0.348 nan 8.310 nan 0.000 0.472 186 M N 1.326 120.846 119.600 -0.134 0.000 2.108 186 M HA 0.001 4.486 4.480 0.010 0.000 0.261 186 M C 1.582 177.890 176.300 0.014 0.000 1.066 186 M CA 1.584 56.843 55.300 -0.069 0.000 1.107 186 M CB -0.482 32.108 32.600 -0.016 0.000 1.356 186 M HN 0.390 nan 8.290 nan 0.000 0.406 187 I N -1.357 119.250 120.570 0.062 0.000 2.163 187 I HA -0.323 3.853 4.170 0.010 0.000 0.240 187 I C 2.311 178.513 176.117 0.141 0.000 1.081 187 I CA 1.391 62.759 61.300 0.114 0.000 1.353 187 I CB -0.803 37.276 38.000 0.132 0.000 1.054 187 I HN 0.372 nan 8.210 nan 0.000 0.407 188 H N -0.011 119.044 119.070 -0.025 0.000 2.319 188 H HA -0.166 4.396 4.556 0.009 0.000 0.297 188 H C 2.326 177.630 175.328 -0.041 0.000 1.097 188 H CA 1.895 57.926 56.048 -0.029 0.000 1.285 188 H CB -0.149 29.595 29.762 -0.030 0.000 1.368 188 H HN 0.353 nan 8.280 nan 0.000 0.495 189 T N 0.162 114.761 114.554 0.076 0.000 2.809 189 T HA -0.056 4.300 4.350 0.010 0.000 0.260 189 T C 2.363 177.037 174.700 -0.044 0.000 1.039 189 T CA 1.087 63.186 62.100 -0.001 0.000 1.141 189 T CB -0.220 68.626 68.868 -0.037 0.000 0.869 189 T HN 0.074 nan 8.240 nan 0.000 0.437 190 V N 1.121 120.988 119.914 -0.078 0.000 2.426 190 V HA 0.041 4.167 4.120 0.010 0.000 0.242 190 V C 2.291 178.344 176.094 -0.068 0.000 1.036 190 V CA 1.161 63.356 62.300 -0.176 0.000 1.044 190 V CB -0.376 31.171 31.823 -0.462 0.000 0.688 190 V HN 0.350 nan 8.190 nan 0.000 0.462 191 K N 0.686 121.093 120.400 0.012 0.000 2.228 191 K HA 0.019 4.345 4.320 0.010 0.000 0.202 191 K C 2.213 178.826 176.600 0.021 0.000 1.051 191 K CA 1.053 57.387 56.287 0.077 0.000 0.960 191 K CB -0.465 32.093 32.500 0.097 0.000 0.743 191 K HN 0.517 nan 8.250 nan 0.000 0.458 192 G N 1.383 110.171 108.800 -0.020 0.000 2.442 192 G HA2 -0.289 3.677 3.960 0.010 0.000 0.219 192 G HA3 -0.289 3.677 3.960 0.010 0.000 0.219 192 G C 1.543 176.395 174.900 -0.079 0.000 1.141 192 G CA 1.094 46.162 45.100 -0.053 0.000 0.763 192 G HN 0.359 nan 8.290 nan 0.000 0.554 193 A N -1.012 121.741 122.820 -0.112 0.000 1.984 193 A HA 0.200 4.526 4.320 0.010 0.000 0.214 193 A C 1.007 178.299 177.584 -0.487 0.000 1.173 193 A CA 0.434 52.300 52.037 -0.286 0.000 0.673 193 A CB 0.015 18.833 19.000 -0.304 0.000 0.830 193 A HN 0.414 nan 8.150 nan 0.000 0.453 194 H N -1.230 117.838 119.070 -0.003 0.000 2.569 194 H HA 0.219 4.780 4.556 0.009 0.000 0.247 194 H C -2.301 173.113 175.328 0.143 0.000 1.346 194 H CA -1.567 54.522 56.048 0.069 0.000 1.502 194 H CB 0.937 30.739 29.762 0.067 0.000 1.512 194 H HN 0.183 nan 8.280 nan 0.000 0.502 195 P HA -0.153 nan 4.420 nan 0.000 0.218 195 P C 0.927 178.318 177.300 0.152 0.000 1.146 195 P CA 1.480 64.683 63.100 0.172 0.000 0.813 195 P CB 0.180 31.989 31.700 0.181 0.000 0.778 196 H N -3.479 115.669 119.070 0.130 0.000 2.549 196 H HA 0.148 4.710 4.556 0.010 0.000 0.279 196 H C 0.335 175.737 175.328 0.123 0.000 1.018 196 H CA -0.615 55.491 56.048 0.098 0.000 1.175 196 H CB -0.145 29.651 29.762 0.058 0.000 1.485 196 H HN 0.156 nan 8.280 nan 0.000 0.543 197 F N 2.771 122.801 119.950 0.133 0.000 2.529 197 F HA 0.044 4.577 4.527 0.010 0.000 0.365 197 F C 0.335 176.154 175.800 0.033 0.000 1.102 197 F CA 0.017 58.055 58.000 0.064 0.000 1.271 197 F CB 0.833 39.867 39.000 0.056 0.000 1.120 197 F HN -0.221 nan 8.300 nan 0.000 0.579 198 T N 6.589 120.916 114.554 -0.379 0.000 2.744 198 T HA 0.382 4.738 4.350 0.010 0.000 0.291 198 T C -0.656 173.925 174.700 -0.199 0.000 0.957 198 T CA -0.507 61.468 62.100 -0.210 0.000 1.002 198 T CB 0.997 69.740 68.868 -0.208 0.000 0.919 198 T HN 0.546 nan 8.240 nan 0.000 0.468 199 V N 5.848 125.752 119.914 -0.017 0.000 2.347 199 V HA 0.657 4.783 4.120 0.010 0.000 0.280 199 V C -1.345 174.725 176.094 -0.041 0.000 1.021 199 V CA -0.813 61.491 62.300 0.007 0.000 0.847 199 V CB 0.653 32.544 31.823 0.113 0.000 0.990 199 V HN 0.550 nan 8.190 nan 0.000 0.444 200 L N 7.835 129.008 121.223 -0.083 0.000 2.313 200 L HA 0.615 4.961 4.340 0.010 0.000 0.283 200 L C 0.459 177.268 176.870 -0.103 0.000 1.013 200 L CA -0.351 54.428 54.840 -0.101 0.000 0.816 200 L CB 1.044 43.011 42.059 -0.153 0.000 1.236 200 L HN 1.045 nan 8.230 nan 0.000 0.419 201 C N 0.160 119.416 119.300 -0.073 0.000 2.604 201 C HA 0.673 5.139 4.460 0.010 0.000 0.396 201 C C 1.446 176.353 174.990 -0.138 0.000 1.282 201 C CA -0.188 58.781 59.018 -0.082 0.000 2.292 201 C CB 0.405 28.147 27.740 0.003 0.000 2.633 201 C HN 0.981 nan 8.230 nan 0.000 0.620 202 G N -0.119 108.530 108.800 -0.253 0.000 3.088 202 G HA2 0.296 4.262 3.960 0.010 0.000 0.217 202 G HA3 0.296 4.262 3.960 0.010 0.000 0.217 202 G C -0.110 174.618 174.900 -0.286 0.000 1.159 202 G CA 0.251 45.141 45.100 -0.351 0.000 0.760 202 G HN 0.729 nan 8.290 nan 0.000 0.550 203 Y N 0.825 121.135 120.300 0.017 0.000 2.377 203 Y HA 0.312 4.868 4.550 0.009 0.000 0.339 203 Y C 0.895 176.890 175.900 0.158 0.000 1.011 203 Y CA -2.177 55.995 58.100 0.119 0.000 1.093 203 Y CB 1.568 40.157 38.460 0.214 0.000 1.201 203 Y HN -0.031 nan 8.280 nan 0.000 0.455 204 D N 0.840 121.451 120.400 0.352 0.000 2.133 204 D HA -0.191 4.455 4.640 0.010 0.000 0.195 204 D C 0.946 177.369 176.300 0.205 0.000 0.997 204 D CA 2.019 56.156 54.000 0.228 0.000 0.840 204 D CB -0.075 40.854 40.800 0.215 0.000 0.947 204 D HN 0.722 nan 8.370 nan 0.000 0.452 205 D N -0.696 119.816 120.400 0.186 0.000 2.363 205 D HA -0.107 4.539 4.640 0.010 0.000 0.226 205 D C 1.138 177.444 176.300 0.010 0.000 1.020 205 D CA 0.572 54.617 54.000 0.076 0.000 0.892 205 D CB -0.575 40.191 40.800 -0.057 0.000 0.900 205 D HN 0.388 nan 8.370 nan 0.000 0.531 206 H N -0.608 118.585 119.070 0.206 0.000 2.893 206 H HA 0.168 4.730 4.556 0.010 0.000 0.270 206 H C 1.624 176.998 175.328 0.076 0.000 1.095 206 H CA -0.275 55.862 56.048 0.149 0.000 1.186 206 H CB 0.906 30.750 29.762 0.138 0.000 1.562 206 H HN 0.079 nan 8.280 nan 0.000 0.536 207 L N 0.561 121.889 121.223 0.176 0.000 2.012 207 L HA -0.151 4.194 4.340 0.010 0.000 0.210 207 L C 2.131 178.986 176.870 -0.026 0.000 1.073 207 L CA 1.562 56.446 54.840 0.073 0.000 0.748 207 L CB -0.939 41.173 42.059 0.088 0.000 0.891 207 L HN 0.042 nan 8.230 nan 0.000 0.431 208 F N 0.759 120.572 119.950 -0.227 0.000 2.095 208 F HA -0.260 4.275 4.527 0.012 0.000 0.298 208 F C 2.316 177.857 175.800 -0.431 0.000 1.104 208 F CA 2.035 59.773 58.000 -0.437 0.000 1.232 208 F CB -0.518 37.996 39.000 -0.811 0.000 0.987 208 F HN 0.264 nan 8.300 nan 0.000 0.475 209 N N -0.197 118.371 118.700 -0.220 0.000 2.104 209 N HA -0.160 4.585 4.740 0.010 0.000 0.190 209 N C 1.837 177.223 175.510 -0.206 0.000 1.024 209 N CA 2.006 54.940 53.050 -0.194 0.000 0.853 209 N CB -1.064 37.431 38.487 0.013 0.000 1.008 209 N HN 0.302 nan 8.380 nan 0.000 0.424 210 T N 1.932 116.404 114.554 -0.136 0.000 2.684 210 T HA -0.044 4.311 4.350 0.010 0.000 0.267 210 T C 2.131 176.689 174.700 -0.237 0.000 1.036 210 T CA 0.777 62.805 62.100 -0.120 0.000 1.148 210 T CB -0.290 68.545 68.868 -0.055 0.000 0.863 210 T HN 0.139 nan 8.240 nan 0.000 0.436 211 L N 0.125 121.088 121.223 -0.433 0.000 1.994 211 L HA -0.082 4.263 4.340 0.010 0.000 0.208 211 L C 2.404 178.800 176.870 -0.789 0.000 1.071 211 L CA 0.934 55.349 54.840 -0.708 0.000 0.745 211 L CB -0.614 40.703 42.059 -1.236 0.000 0.892 211 L HN 0.201 nan 8.230 nan 0.000 0.431 212 L N -0.744 119.914 121.223 -0.941 0.000 2.127 212 L HA -0.222 4.124 4.340 0.010 0.000 0.211 212 L C 2.133 178.874 176.870 -0.214 0.000 1.089 212 L CA 1.321 55.803 54.840 -0.596 0.000 0.757 212 L CB -0.700 40.998 42.059 -0.602 0.000 0.899 212 L HN 0.192 nan 8.230 nan 0.000 0.434 213 L N -0.526 120.591 121.223 -0.177 0.000 2.552 213 L HA 0.162 4.508 4.340 0.010 0.000 0.227 213 L C 1.674 178.548 176.870 0.007 0.000 1.146 213 L CA 1.288 56.105 54.840 -0.038 0.000 0.858 213 L CB -1.391 40.658 42.059 -0.017 0.000 0.969 213 L HN 0.501 nan 8.230 nan 0.000 0.451 214 G N -1.448 107.342 108.800 -0.016 0.000 2.131 214 G HA2 -0.187 3.779 3.960 0.010 0.000 0.223 214 G HA3 -0.187 3.779 3.960 0.010 0.000 0.223 214 G C 0.724 175.632 174.900 0.014 0.000 0.990 214 G CA 0.092 45.206 45.100 0.024 0.000 0.671 214 G HN 0.640 nan 8.290 nan 0.000 0.521 215 G N -1.070 107.717 108.800 -0.020 0.000 2.510 215 G HA2 0.539 4.505 3.960 0.010 0.000 0.280 215 G HA3 0.539 4.505 3.960 0.010 0.000 0.280 215 G C 0.328 175.213 174.900 -0.026 0.000 1.386 215 G CA 0.489 45.582 45.100 -0.012 0.000 1.047 215 G HN 0.109 nan 8.290 nan 0.000 0.527 216 D N -1.024 119.359 120.400 -0.028 0.000 2.498 216 D HA 0.307 4.953 4.640 0.010 0.000 0.223 216 D C 1.087 177.370 176.300 -0.028 0.000 1.125 216 D CA 0.928 54.916 54.000 -0.020 0.000 0.835 216 D CB 1.822 42.609 40.800 -0.021 0.000 1.086 216 D HN 0.719 nan 8.370 nan 0.000 0.510 217 G N 0.778 109.549 108.800 -0.049 0.000 2.332 217 G HA2 0.432 4.398 3.960 0.010 0.000 0.265 217 G HA3 0.432 4.398 3.960 0.010 0.000 0.265 217 G C -1.793 173.079 174.900 -0.047 0.000 1.329 217 G CA -0.134 44.940 45.100 -0.043 0.000 0.949 217 G HN 0.319 nan 8.290 nan 0.000 0.476 218 A N -0.835 121.959 122.820 -0.042 0.000 2.520 218 A HA 0.789 5.115 4.320 0.010 0.000 0.298 218 A C -1.034 176.513 177.584 -0.062 0.000 1.051 218 A CA -0.463 51.548 52.037 -0.043 0.000 0.690 218 A CB 1.273 20.272 19.000 -0.002 0.000 1.281 218 A HN 1.147 nan 8.150 nan 0.000 0.402 219 I N 2.948 123.463 120.570 -0.091 0.000 2.502 219 I HA 0.346 4.521 4.170 0.010 0.000 0.276 219 I C 0.073 176.154 176.117 -0.060 0.000 1.057 219 I CA -0.115 61.134 61.300 -0.085 0.000 1.163 219 I CB 1.107 39.009 38.000 -0.164 0.000 1.288 219 I HN 0.671 nan 8.210 nan 0.000 0.479 220 S N 2.954 118.645 115.700 -0.015 0.000 2.570 220 S HA 0.657 5.133 4.470 0.010 0.000 0.286 220 S C 0.793 175.416 174.600 0.038 0.000 1.099 220 S CA -0.356 57.863 58.200 0.031 0.000 0.913 220 S CB 2.194 65.449 63.200 0.093 0.000 1.085 220 S HN 0.509 nan 8.310 nan 0.000 0.480 221 A N 2.117 124.987 122.820 0.083 0.000 1.948 221 A HA -0.109 4.217 4.320 0.010 0.000 0.220 221 A C 2.294 179.912 177.584 0.056 0.000 1.177 221 A CA 2.391 54.495 52.037 0.111 0.000 0.636 221 A CB -1.547 17.514 19.000 0.102 0.000 0.815 221 A HN 1.638 nan 8.150 nan 0.000 0.449 222 S N -0.459 115.223 115.700 -0.029 0.000 2.507 222 S HA 0.093 4.569 4.470 0.010 0.000 0.235 222 S C 1.880 176.137 174.600 -0.572 0.000 0.988 222 S CA 1.108 58.922 58.200 -0.644 0.000 0.944 222 S CB -0.940 62.031 63.200 -0.382 0.000 0.762 222 S HN 0.745 nan 8.310 nan 0.000 0.526 223 G N 2.111 110.768 108.800 -0.238 0.000 2.499 223 G HA2 -0.245 3.721 3.960 0.010 0.000 0.221 223 G HA3 -0.245 3.721 3.960 0.010 0.000 0.221 223 G C 1.556 176.360 174.900 -0.161 0.000 1.109 223 G CA 0.904 45.905 45.100 -0.165 0.000 0.749 223 G HN 0.598 nan 8.290 nan 0.000 0.568 224 N N 0.045 118.647 118.700 -0.163 0.000 2.207 224 N HA -0.008 4.738 4.740 0.010 0.000 0.182 224 N C 1.833 177.377 175.510 0.055 0.000 1.020 224 N CA 1.491 54.536 53.050 -0.009 0.000 0.858 224 N CB -0.130 38.439 38.487 0.137 0.000 0.991 224 N HN 0.602 nan 8.380 nan 0.000 0.427 225 F N -1.717 118.277 119.950 0.074 0.000 2.752 225 F HA 0.623 5.153 4.527 0.005 0.000 0.310 225 F C 0.676 176.510 175.800 0.058 0.000 1.097 225 F CA -0.569 57.472 58.000 0.067 0.000 1.238 225 F CB 0.293 39.342 39.000 0.082 0.000 1.061 225 F HN -0.171 nan 8.300 nan 0.000 0.591 226 A N 1.796 124.427 122.820 -0.313 0.000 3.176 226 A HA 0.464 4.790 4.320 0.010 0.000 0.265 226 A C -1.871 175.618 177.584 -0.158 0.000 0.936 226 A CA -0.979 50.980 52.037 -0.130 0.000 1.033 226 A CB -0.446 18.506 19.000 -0.080 0.000 1.158 226 A HN 0.057 nan 8.150 nan 0.000 0.485 227 P HA -0.262 nan 4.420 nan 0.000 0.216 227 P C 1.564 178.814 177.300 -0.084 0.000 1.150 227 P CA 1.459 64.501 63.100 -0.096 0.000 0.837 227 P CB 0.109 31.774 31.700 -0.058 0.000 0.786 228 Q N 0.530 120.291 119.800 -0.065 0.000 2.197 228 Q HA -0.110 4.236 4.340 0.010 0.000 0.207 228 Q C 1.945 177.844 176.000 -0.168 0.000 0.984 228 Q CA 1.741 57.492 55.803 -0.087 0.000 0.869 228 Q CB -1.935 26.780 28.738 -0.038 0.000 0.906 228 Q HN 0.139 nan 8.270 nan 0.000 0.426 229 V N 1.618 121.462 119.914 -0.116 0.000 2.295 229 V HA -0.218 3.907 4.120 0.010 0.000 0.246 229 V C 2.528 178.513 176.094 -0.182 0.000 1.049 229 V CA 1.982 64.208 62.300 -0.122 0.000 1.024 229 V CB -0.768 31.073 31.823 0.030 0.000 0.648 229 V HN 0.356 nan 8.190 nan 0.000 0.447 230 S N -0.247 115.390 115.700 -0.105 0.000 2.357 230 S HA -0.124 4.351 4.470 0.010 0.000 0.221 230 S C 2.038 176.582 174.600 -0.094 0.000 1.031 230 S CA 1.340 59.501 58.200 -0.065 0.000 0.982 230 S CB -0.129 63.044 63.200 -0.046 0.000 0.853 230 S HN 0.349 nan 8.310 nan 0.000 0.458 231 V N 3.059 122.904 119.914 -0.116 0.000 2.343 231 V HA -0.163 3.963 4.120 0.010 0.000 0.247 231 V C 2.054 178.059 176.094 -0.149 0.000 1.051 231 V CA 1.558 63.799 62.300 -0.099 0.000 1.036 231 V CB -0.731 31.043 31.823 -0.081 0.000 0.654 231 V HN 0.417 nan 8.190 nan 0.000 0.451 232 N N -0.148 118.363 118.700 -0.316 0.000 2.244 232 N HA -0.078 4.667 4.740 0.010 0.000 0.183 232 N C 1.713 176.976 175.510 -0.411 0.000 1.016 232 N CA 1.058 53.807 53.050 -0.502 0.000 0.866 232 N CB -0.342 37.540 38.487 -1.008 0.000 0.980 232 N HN 0.457 nan 8.380 nan 0.000 0.430 233 L N 0.198 121.234 121.223 -0.312 0.000 2.017 233 L HA -0.108 4.238 4.340 0.010 0.000 0.208 233 L C 2.087 179.062 176.870 0.175 0.000 1.073 233 L CA 1.006 55.901 54.840 0.093 0.000 0.745 233 L CB -0.227 41.926 42.059 0.156 0.000 0.894 233 L HN 0.071 nan 8.230 nan 0.000 0.432 234 L N 0.268 121.548 121.223 0.095 0.000 2.046 234 L HA -0.256 4.089 4.340 0.010 0.000 0.208 234 L C 2.563 179.532 176.870 0.165 0.000 1.077 234 L CA 1.965 56.894 54.840 0.148 0.000 0.747 234 L CB -0.596 41.507 42.059 0.074 0.000 0.896 234 L HN 0.239 nan 8.230 nan 0.000 0.432 235 K N -0.749 119.700 120.400 0.082 0.000 2.026 235 K HA -0.184 4.142 4.320 0.010 0.000 0.208 235 K C 2.019 178.683 176.600 0.107 0.000 1.048 235 K CA 1.407 57.735 56.287 0.068 0.000 0.929 235 K CB -0.289 32.226 32.500 0.025 0.000 0.713 235 K HN 0.432 nan 8.250 nan 0.000 0.439 236 A N 1.693 124.609 122.820 0.161 0.000 1.883 236 A HA -0.220 4.106 4.320 0.010 0.000 0.217 236 A C 2.055 179.770 177.584 0.218 0.000 1.186 236 A CA 1.482 53.642 52.037 0.205 0.000 0.624 236 A CB -1.277 17.908 19.000 0.308 0.000 0.822 236 A HN 0.782 nan 8.150 nan 0.000 0.444 237 W N 0.819 122.177 121.300 0.097 0.000 2.333 237 W HA -0.222 4.443 4.660 0.007 0.000 0.316 237 W C 2.197 178.731 176.519 0.024 0.000 1.215 237 W CA 1.968 59.350 57.345 0.062 0.000 1.278 237 W CB -0.321 29.164 29.460 0.042 0.000 1.154 237 W HN 0.314 nan 8.180 nan 0.000 0.486 238 R N 0.023 120.501 120.500 -0.035 0.000 2.152 238 R HA -0.141 4.205 4.340 0.010 0.000 0.232 238 R C 1.503 177.710 176.300 -0.156 0.000 1.117 238 R CA 1.585 57.590 56.100 -0.158 0.000 0.981 238 R CB -0.465 29.829 30.300 -0.011 0.000 0.870 238 R HN 0.059 nan 8.270 nan 0.000 0.451 239 D N -0.662 119.692 120.400 -0.078 0.000 2.363 239 D HA 0.018 4.664 4.640 0.010 0.000 0.220 239 D C 1.083 177.323 176.300 -0.099 0.000 0.994 239 D CA 1.016 54.979 54.000 -0.062 0.000 0.890 239 D CB 0.274 41.072 40.800 -0.003 0.000 0.906 239 D HN 0.425 nan 8.370 nan 0.000 0.530 240 G N 1.464 110.156 108.800 -0.180 0.000 2.143 240 G HA2 -0.257 3.709 3.960 0.010 0.000 0.248 240 G HA3 -0.257 3.709 3.960 0.010 0.000 0.248 240 G C -0.004 174.854 174.900 -0.071 0.000 0.991 240 G CA 0.128 45.112 45.100 -0.192 0.000 0.689 240 G HN 0.313 nan 8.290 nan 0.000 0.522 241 D N 0.300 120.704 120.400 0.006 0.000 2.518 241 D HA 0.479 5.125 4.640 0.010 0.000 0.230 241 D C 1.299 177.695 176.300 0.160 0.000 1.138 241 D CA -0.176 53.867 54.000 0.072 0.000 0.964 241 D CB 0.859 41.706 40.800 0.079 0.000 1.011 241 D HN 0.034 nan 8.370 nan 0.000 0.517 242 V N 3.327 123.346 119.914 0.173 0.000 2.719 242 V HA -0.077 4.049 4.120 0.010 0.000 0.252 242 V C 2.144 178.404 176.094 0.277 0.000 1.065 242 V CA 1.895 64.381 62.300 0.311 0.000 1.086 242 V CB -0.041 31.967 31.823 0.307 0.000 0.700 242 V HN 0.582 nan 8.190 nan 0.000 0.467 243 A N -0.565 122.350 122.820 0.158 0.000 1.898 243 A HA -0.220 4.105 4.320 0.010 0.000 0.216 243 A C 2.322 179.936 177.584 0.050 0.000 1.181 243 A CA 2.013 54.103 52.037 0.089 0.000 0.620 243 A CB -0.487 18.543 19.000 0.049 0.000 0.819 243 A HN 0.502 nan 8.150 nan 0.000 0.442 244 K N -0.301 120.143 120.400 0.074 0.000 2.057 244 K HA -0.080 4.245 4.320 0.010 0.000 0.207 244 K C 2.188 178.860 176.600 0.121 0.000 1.049 244 K CA 1.120 57.431 56.287 0.040 0.000 0.931 244 K CB -0.317 32.249 32.500 0.110 0.000 0.714 244 K HN 0.364 nan 8.250 nan 0.000 0.440 245 A N 1.052 124.048 122.820 0.293 0.000 1.940 245 A HA -0.158 4.168 4.320 0.010 0.000 0.219 245 A C 2.265 179.956 177.584 0.179 0.000 1.176 245 A CA 2.048 54.340 52.037 0.424 0.000 0.631 245 A CB -0.678 18.690 19.000 0.613 0.000 0.814 245 A HN 0.481 nan 8.150 nan 0.000 0.446 246 A N -0.688 122.116 122.820 -0.027 0.000 1.968 246 A HA 0.248 4.574 4.320 0.010 0.000 0.217 246 A C 2.379 179.828 177.584 -0.225 0.000 1.169 246 A CA 1.581 53.374 52.037 -0.407 0.000 0.638 246 A CB -1.288 17.547 19.000 -0.275 0.000 0.812 246 A HN 0.713 nan 8.150 nan 0.000 0.446 247 G N -0.753 107.938 108.800 -0.182 0.000 2.491 247 G HA2 -0.299 3.666 3.960 0.010 0.000 0.218 247 G HA3 -0.299 3.666 3.960 0.010 0.000 0.218 247 G C 1.464 176.201 174.900 -0.272 0.000 1.180 247 G CA 1.390 46.330 45.100 -0.267 0.000 0.774 247 G HN 0.605 nan 8.290 nan 0.000 0.562 248 Y N -0.273 120.016 120.300 -0.019 0.000 2.181 248 Y HA -0.118 4.435 4.550 0.005 0.000 0.288 248 Y C 2.741 178.631 175.900 -0.016 0.000 1.146 248 Y CA 1.407 59.506 58.100 -0.002 0.000 1.164 248 Y CB -0.504 37.980 38.460 0.041 0.000 0.982 248 Y HN 0.372 nan 8.280 nan 0.000 0.515 249 H N 0.575 119.621 119.070 -0.040 0.000 2.353 249 H HA -0.234 4.328 4.556 0.010 0.000 0.298 249 H C 2.194 177.435 175.328 -0.144 0.000 1.103 249 H CA 2.235 58.186 56.048 -0.161 0.000 1.293 249 H CB -0.306 29.126 29.762 -0.550 0.000 1.372 249 H HN 0.384 nan 8.280 nan 0.000 0.501 250 Q N -0.836 118.797 119.800 -0.279 0.000 2.135 250 Q HA -0.154 4.192 4.340 0.010 0.000 0.204 250 Q C 1.971 177.852 176.000 -0.198 0.000 0.981 250 Q CA 2.226 57.857 55.803 -0.287 0.000 0.856 250 Q CB 0.026 28.648 28.738 -0.194 0.000 0.902 250 Q HN 0.550 nan 8.270 nan 0.000 0.425 251 T N 0.622 115.113 114.554 -0.104 0.000 2.777 251 T HA -0.104 4.252 4.350 0.010 0.000 0.266 251 T C 1.533 176.204 174.700 -0.049 0.000 1.040 251 T CA 0.730 62.802 62.100 -0.047 0.000 1.141 251 T CB -0.096 68.790 68.868 0.030 0.000 0.868 251 T HN 0.128 nan 8.240 nan 0.000 0.444 252 L N 0.954 122.155 121.223 -0.038 0.000 2.083 252 L HA 0.098 4.444 4.340 0.010 0.000 0.209 252 L C 2.257 179.079 176.870 -0.079 0.000 1.083 252 L CA 1.213 56.048 54.840 -0.009 0.000 0.752 252 L CB -1.165 40.942 42.059 0.081 0.000 0.899 252 L HN 0.283 nan 8.230 nan 0.000 0.433 253 L N -1.158 119.927 121.223 -0.229 0.000 2.129 253 L HA -0.253 4.093 4.340 0.010 0.000 0.212 253 L C 2.426 179.199 176.870 -0.162 0.000 1.087 253 L CA 1.069 55.758 54.840 -0.251 0.000 0.757 253 L CB -0.275 41.548 42.059 -0.393 0.000 0.896 253 L HN 0.397 nan 8.230 nan 0.000 0.434 254 Q N -0.963 118.755 119.800 -0.137 0.000 2.349 254 Q HA 0.069 4.415 4.340 0.010 0.000 0.209 254 Q C 2.288 178.212 176.000 -0.126 0.000 0.920 254 Q CA 0.552 56.283 55.803 -0.120 0.000 0.901 254 Q CB 0.241 28.918 28.738 -0.101 0.000 1.021 254 Q HN 0.495 nan 8.270 nan 0.000 0.519 255 I N 1.801 122.313 120.570 -0.098 0.000 2.113 255 I HA -0.293 3.883 4.170 0.010 0.000 0.242 255 I C -0.768 175.139 176.117 -0.349 0.000 1.057 255 I CA 1.623 62.853 61.300 -0.117 0.000 1.314 255 I CB -1.343 36.672 38.000 0.026 0.000 1.022 255 I HN 0.121 nan 8.210 nan 0.000 0.408 256 P HA -0.162 nan 4.420 nan 0.000 0.224 256 P C 1.526 178.556 177.300 -0.450 0.000 1.142 256 P CA 0.789 63.587 63.100 -0.504 0.000 0.778 256 P CB -0.093 31.532 31.700 -0.125 0.000 0.764 257 Q N -0.614 118.997 119.800 -0.315 0.000 2.197 257 Q HA -0.231 4.114 4.340 0.010 0.000 0.207 257 Q C 2.169 178.007 176.000 -0.270 0.000 0.984 257 Q CA 1.970 57.633 55.803 -0.233 0.000 0.869 257 Q CB -1.373 27.263 28.738 -0.171 0.000 0.906 257 Q HN 0.602 nan 8.270 nan 0.000 0.426 258 M N -2.188 117.166 119.600 -0.409 0.000 2.394 258 M HA -0.020 4.466 4.480 0.010 0.000 0.264 258 M C 1.323 177.491 176.300 -0.220 0.000 1.073 258 M CA 1.628 56.735 55.300 -0.322 0.000 1.111 258 M CB -0.374 32.021 32.600 -0.342 0.000 1.401 258 M HN 0.244 nan 8.290 nan 0.000 0.448 259 Y N 1.533 121.687 120.300 -0.244 0.000 2.509 259 Y HA 0.035 4.592 4.550 0.011 0.000 0.293 259 Y C 2.407 178.086 175.900 -0.368 0.000 1.133 259 Y CA 0.509 58.284 58.100 -0.542 0.000 1.283 259 Y CB -0.958 36.878 38.460 -1.039 0.000 1.001 259 Y HN 0.423 nan 8.280 nan 0.000 0.555 260 Q N -0.167 119.580 119.800 -0.088 0.000 2.435 260 Q HA -0.012 4.334 4.340 0.010 0.000 0.207 260 Q C 2.175 178.179 176.000 0.006 0.000 0.956 260 Q CA 0.478 56.258 55.803 -0.038 0.000 0.917 260 Q CB -0.096 28.608 28.738 -0.057 0.000 0.997 260 Q HN 0.548 nan 8.270 nan 0.000 0.497 261 L N 0.007 121.238 121.223 0.013 0.000 2.131 261 L HA -0.109 4.237 4.340 0.010 0.000 0.210 261 L C 0.725 177.631 176.870 0.061 0.000 1.092 261 L CA 0.961 55.817 54.840 0.027 0.000 0.759 261 L CB 0.050 42.121 42.059 0.019 0.000 0.903 261 L HN 0.106 nan 8.230 nan 0.000 0.435 262 D N -2.156 118.315 120.400 0.117 0.000 2.599 262 D HA 0.325 4.970 4.640 0.010 0.000 0.252 262 D C -1.286 175.133 176.300 0.199 0.000 1.232 262 D CA -0.215 53.860 54.000 0.126 0.000 0.819 262 D CB 2.257 43.121 40.800 0.107 0.000 1.401 262 D HN -0.303 nan 8.370 nan 0.000 0.429 263 T N 2.011 116.650 114.554 0.141 0.000 2.949 263 T HA 0.569 4.925 4.350 0.010 0.000 0.300 263 T C -2.373 172.357 174.700 0.050 0.000 0.988 263 T CA -0.897 61.291 62.100 0.147 0.000 0.993 263 T CB 1.597 70.538 68.868 0.121 0.000 0.984 263 T HN 0.153 nan 8.240 nan 0.000 0.442 264 P HA 0.289 nan 4.420 nan 0.000 0.270 264 P C 0.107 177.429 177.300 0.037 0.000 1.223 264 P CA -0.630 62.441 63.100 -0.049 0.000 0.785 264 P CB 0.306 31.914 31.700 -0.152 0.000 0.923 265 F N -1.454 118.523 119.950 0.045 0.000 2.647 265 F HA 0.218 4.751 4.527 0.009 0.000 0.300 265 F C 1.221 177.063 175.800 0.070 0.000 1.106 265 F CA -0.632 57.412 58.000 0.074 0.000 1.313 265 F CB -1.343 37.738 39.000 0.135 0.000 1.007 265 F HN 0.004 nan 8.300 nan 0.000 0.536 266 V N -0.389 119.428 119.914 -0.163 0.000 2.568 266 V HA -0.328 3.798 4.120 0.010 0.000 0.253 266 V C 2.329 178.455 176.094 0.052 0.000 1.072 266 V CA 2.167 64.428 62.300 -0.065 0.000 1.084 266 V CB -1.158 30.608 31.823 -0.095 0.000 0.676 266 V HN 0.571 nan 8.190 nan 0.000 0.469 267 N N 1.724 120.458 118.700 0.057 0.000 2.142 267 N HA -0.127 4.619 4.740 0.010 0.000 0.186 267 N C 1.609 177.172 175.510 0.088 0.000 1.023 267 N CA 2.095 55.181 53.050 0.060 0.000 0.852 267 N CB -1.253 37.252 38.487 0.031 0.000 0.998 267 N HN 0.432 nan 8.380 nan 0.000 0.424 268 V N 1.586 121.586 119.914 0.145 0.000 2.287 268 V HA -0.213 3.912 4.120 0.010 0.000 0.248 268 V C 2.501 178.664 176.094 0.115 0.000 1.053 268 V CA 1.556 63.942 62.300 0.142 0.000 1.027 268 V CB -0.629 31.346 31.823 0.253 0.000 0.646 268 V HN 0.233 nan 8.190 nan 0.000 0.447 269 I N -0.376 120.326 120.570 0.221 0.000 2.179 269 I HA -0.263 3.913 4.170 0.010 0.000 0.242 269 I C 2.554 178.765 176.117 0.156 0.000 1.088 269 I CA 1.753 63.205 61.300 0.254 0.000 1.357 269 I CB -0.463 37.735 38.000 0.330 0.000 1.051 269 I HN 0.262 nan 8.210 nan 0.000 0.409 270 K N 0.375 120.847 120.400 0.119 0.000 2.097 270 K HA -0.142 4.184 4.320 0.010 0.000 0.205 270 K C 2.007 178.639 176.600 0.054 0.000 1.050 270 K CA 1.025 57.367 56.287 0.091 0.000 0.938 270 K CB -0.131 32.419 32.500 0.082 0.000 0.718 270 K HN 0.268 nan 8.250 nan 0.000 0.442 271 E N 0.766 120.982 120.200 0.027 0.000 2.150 271 E HA -0.141 4.215 4.350 0.010 0.000 0.193 271 E C 2.015 178.585 176.600 -0.050 0.000 0.985 271 E CA 1.040 57.438 56.400 -0.003 0.000 0.814 271 E CB -0.121 29.574 29.700 -0.007 0.000 0.752 271 E HN 0.321 nan 8.360 nan 0.000 0.466 272 A N 1.267 124.009 122.820 -0.130 0.000 1.929 272 A HA -0.097 4.229 4.320 0.010 0.000 0.216 272 A C 2.320 179.856 177.584 -0.079 0.000 1.176 272 A CA 0.753 52.610 52.037 -0.301 0.000 0.628 272 A CB -0.585 17.833 19.000 -0.970 0.000 0.816 272 A HN 0.144 nan 8.150 nan 0.000 0.444 273 I N -0.237 120.377 120.570 0.072 0.000 2.151 273 I HA -0.277 3.898 4.170 0.010 0.000 0.243 273 I C 2.348 178.518 176.117 0.087 0.000 1.080 273 I CA 1.486 62.877 61.300 0.152 0.000 1.339 273 I CB -0.456 37.633 38.000 0.149 0.000 1.039 273 I HN 0.165 nan 8.210 nan 0.000 0.409 274 V N 0.356 120.300 119.914 0.050 0.000 2.295 274 V HA -0.259 3.866 4.120 0.010 0.000 0.246 274 V C 2.358 178.469 176.094 0.028 0.000 1.049 274 V CA 1.422 63.745 62.300 0.038 0.000 1.024 274 V CB -0.538 31.302 31.823 0.028 0.000 0.648 274 V HN 0.311 nan 8.190 nan 0.000 0.447 275 L N -0.314 120.914 121.223 0.008 0.000 2.093 275 L HA -0.117 4.229 4.340 0.010 0.000 0.208 275 L C 2.148 179.032 176.870 0.023 0.000 1.085 275 L CA 1.680 56.521 54.840 0.001 0.000 0.755 275 L CB -1.330 40.709 42.059 -0.032 0.000 0.904 275 L HN 0.430 nan 8.230 nan 0.000 0.435 276 C N -0.189 119.140 119.300 0.048 0.000 2.551 276 C HA 0.451 4.916 4.460 0.010 0.000 0.284 276 C C 1.732 176.768 174.990 0.077 0.000 1.329 276 C CA 0.392 59.461 59.018 0.084 0.000 1.683 276 C CB -1.394 26.442 27.740 0.160 0.000 1.730 276 C HN 0.789 nan 8.230 nan 0.000 0.591 277 G N 0.877 109.712 108.800 0.059 0.000 2.192 277 G HA2 -0.171 3.795 3.960 0.010 0.000 0.193 277 G HA3 -0.171 3.795 3.960 0.010 0.000 0.193 277 G C 0.034 174.965 174.900 0.051 0.000 0.999 277 G CA -0.130 45.001 45.100 0.051 0.000 0.659 277 G HN 0.446 nan 8.290 nan 0.000 0.503 278 R N 1.303 121.838 120.500 0.059 0.000 2.272 278 R HA 0.626 4.971 4.340 0.010 0.000 0.323 278 R C -2.814 173.515 176.300 0.049 0.000 1.002 278 R CA -2.636 53.498 56.100 0.056 0.000 0.900 278 R CB 0.766 31.107 30.300 0.068 0.000 1.151 278 R HN 0.051 nan 8.270 nan 0.000 0.507 279 P HA 0.057 nan 4.420 nan 0.000 0.269 279 P C -0.961 176.359 177.300 0.033 0.000 1.263 279 P CA -0.160 62.961 63.100 0.034 0.000 0.813 279 P CB 0.725 32.442 31.700 0.028 0.000 0.868 280 V N 0.269 120.205 119.914 0.036 0.000 3.078 280 V HA 0.578 4.703 4.120 0.010 0.000 0.311 280 V C 0.114 176.233 176.094 0.041 0.000 1.138 280 V CA -1.261 61.059 62.300 0.034 0.000 1.007 280 V CB 1.900 33.744 31.823 0.035 0.000 1.045 280 V HN 0.335 nan 8.190 nan 0.000 0.432 281 S N 1.888 117.614 115.700 0.044 0.000 2.555 281 S HA 0.036 4.512 4.470 0.010 0.000 0.293 281 S C 1.736 176.389 174.600 0.088 0.000 1.248 281 S CA 0.539 58.782 58.200 0.072 0.000 1.096 281 S CB 0.060 63.309 63.200 0.082 0.000 0.881 281 S HN 2.040 nan 8.310 nan 0.000 0.498 282 T N 2.884 117.491 114.554 0.088 0.000 3.000 282 T HA -0.305 4.051 4.350 0.010 0.000 0.265 282 T C 0.694 175.473 174.700 0.131 0.000 1.166 282 T CA 1.712 63.872 62.100 0.099 0.000 1.118 282 T CB -1.096 67.810 68.868 0.064 0.000 0.777 282 T HN 0.880 nan 8.240 nan 0.000 0.598 283 H N 1.165 120.290 119.070 0.092 0.000 3.094 283 H HA 0.370 4.931 4.556 0.009 0.000 0.320 283 H C 0.047 175.473 175.328 0.163 0.000 1.000 283 H CA 0.676 56.787 56.048 0.104 0.000 1.413 283 H CB 0.462 30.291 29.762 0.112 0.000 1.405 283 H HN 0.383 nan 8.280 nan 0.000 0.586 284 V N 3.621 123.296 119.914 -0.398 0.000 2.914 284 V HA 0.436 4.561 4.120 0.010 0.000 0.314 284 V C -0.284 175.539 176.094 -0.452 0.000 1.084 284 V CA -1.291 60.883 62.300 -0.210 0.000 0.963 284 V CB 1.909 33.665 31.823 -0.111 0.000 1.025 284 V HN 0.634 nan 8.190 nan 0.000 0.432 285 L N 3.803 124.855 121.223 -0.285 0.000 2.371 285 L HA 0.479 4.825 4.340 0.010 0.000 0.272 285 L C -1.995 174.753 176.870 -0.203 0.000 1.124 285 L CA -1.678 52.994 54.840 -0.280 0.000 0.816 285 L CB 1.157 43.025 42.059 -0.317 0.000 1.129 285 L HN 0.481 nan 8.230 nan 0.000 0.448 286 P HA 0.053 nan 4.420 nan 0.000 0.267 286 P C -2.164 175.061 177.300 -0.124 0.000 1.200 286 P CA -1.075 61.950 63.100 -0.125 0.000 0.772 286 P CB -0.042 31.601 31.700 -0.094 0.000 0.855 287 P HA 0.080 nan 4.420 nan 0.000 0.245 287 P C 0.413 177.658 177.300 -0.093 0.000 1.212 287 P CA 0.286 63.329 63.100 -0.095 0.000 0.774 287 P CB 0.037 31.686 31.700 -0.086 0.000 0.999 288 A N 0.828 123.581 122.820 -0.110 0.000 2.346 288 A HA 0.499 4.825 4.320 0.010 0.000 0.252 288 A C 0.589 178.109 177.584 -0.106 0.000 1.089 288 A CA 0.194 52.171 52.037 -0.100 0.000 0.797 288 A CB 0.050 18.985 19.000 -0.108 0.000 1.047 288 A HN 0.331 nan 8.150 nan 0.000 0.494 289 S N 0.018 115.669 115.700 -0.082 0.000 2.607 289 S HA 0.763 5.238 4.470 0.010 0.000 0.273 289 S C -3.319 171.244 174.600 -0.061 0.000 1.148 289 S CA -1.411 56.741 58.200 -0.080 0.000 0.833 289 S CB 1.213 64.380 63.200 -0.054 0.000 1.130 289 S HN 0.435 nan 8.310 nan 0.000 0.470 290 P HA 0.237 nan 4.420 nan 0.000 0.266 290 P C -0.672 176.623 177.300 -0.008 0.000 1.195 290 P CA -0.402 62.681 63.100 -0.029 0.000 0.768 290 P CB 0.149 31.840 31.700 -0.015 0.000 0.838 291 L N 3.985 125.211 121.223 0.004 0.000 2.410 291 L HA 0.144 4.490 4.340 0.010 0.000 0.273 291 L C 0.381 177.255 176.870 0.007 0.000 1.152 291 L CA 0.088 54.935 54.840 0.012 0.000 0.855 291 L CB -0.342 41.730 42.059 0.021 0.000 1.129 291 L HN 0.381 nan 8.230 nan 0.000 0.463 292 D N 2.915 123.318 120.400 0.006 0.000 2.377 292 D HA 0.057 4.703 4.640 0.010 0.000 0.245 292 D C 0.673 176.974 176.300 0.001 0.000 1.196 292 D CA -0.317 53.685 54.000 0.003 0.000 0.962 292 D CB 0.510 41.310 40.800 0.001 0.000 1.127 292 D HN 0.455 nan 8.370 nan 0.000 0.471 293 E N 0.163 120.363 120.200 0.000 0.000 2.058 293 E HA -0.092 4.263 4.350 0.010 0.000 0.194 293 E C -0.627 175.970 176.600 -0.005 0.000 0.997 293 E CA 1.259 57.659 56.400 -0.001 0.000 0.801 293 E CB -1.830 27.869 29.700 -0.001 0.000 0.746 293 E HN 0.501 nan 8.360 nan 0.000 0.450 294 P HA -0.148 nan 4.420 nan 0.000 0.214 294 P C 1.575 178.869 177.300 -0.010 0.000 1.163 294 P CA 1.470 64.566 63.100 -0.007 0.000 0.889 294 P CB -0.062 31.635 31.700 -0.006 0.000 0.790 295 R N -0.813 119.682 120.500 -0.007 0.000 2.148 295 R HA 0.010 4.355 4.340 0.010 0.000 0.223 295 R C 2.289 178.581 176.300 -0.014 0.000 1.088 295 R CA 1.199 57.294 56.100 -0.009 0.000 0.985 295 R CB -1.268 29.033 30.300 0.001 0.000 0.880 295 R HN 0.335 nan 8.270 nan 0.000 0.451 296 K N 0.331 120.724 120.400 -0.011 0.000 2.026 296 K HA -0.052 4.274 4.320 0.010 0.000 0.208 296 K C 2.349 178.935 176.600 -0.023 0.000 1.048 296 K CA 1.526 57.804 56.287 -0.016 0.000 0.929 296 K CB -0.349 32.146 32.500 -0.009 0.000 0.713 296 K HN 0.337 nan 8.250 nan 0.000 0.439 297 A N 0.764 123.573 122.820 -0.019 0.000 1.902 297 A HA -0.234 4.092 4.320 0.010 0.000 0.217 297 A C 2.022 179.590 177.584 -0.027 0.000 1.181 297 A CA 1.433 53.458 52.037 -0.020 0.000 0.623 297 A CB -0.489 18.502 19.000 -0.015 0.000 0.818 297 A HN 0.372 nan 8.150 nan 0.000 0.443 298 Q N -1.231 118.552 119.800 -0.028 0.000 2.084 298 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 298 Q C 2.072 178.042 176.000 -0.051 0.000 0.978 298 Q CA 1.536 57.317 55.803 -0.036 0.000 0.844 298 Q CB -0.278 28.439 28.738 -0.034 0.000 0.898 298 Q HN 0.595 nan 8.270 nan 0.000 0.426 299 L N 1.363 122.552 121.223 -0.056 0.000 2.012 299 L HA -0.243 4.103 4.340 0.010 0.000 0.210 299 L C 2.200 179.021 176.870 -0.081 0.000 1.073 299 L CA 1.972 56.762 54.840 -0.083 0.000 0.748 299 L CB -0.494 41.514 42.059 -0.085 0.000 0.891 299 L HN 0.055 nan 8.230 nan 0.000 0.431 300 K N -1.311 119.054 120.400 -0.058 0.000 2.026 300 K HA -0.216 4.109 4.320 0.010 0.000 0.208 300 K C 2.125 178.702 176.600 -0.039 0.000 1.048 300 K CA 1.994 58.253 56.287 -0.045 0.000 0.929 300 K CB -0.368 32.114 32.500 -0.030 0.000 0.713 300 K HN 0.608 nan 8.250 nan 0.000 0.439 301 T N -0.090 114.442 114.554 -0.037 0.000 2.867 301 T HA -0.108 4.248 4.350 0.010 0.000 0.268 301 T C 1.989 176.666 174.700 -0.038 0.000 1.057 301 T CA 0.945 63.026 62.100 -0.032 0.000 1.136 301 T CB -0.171 68.680 68.868 -0.028 0.000 0.874 301 T HN 0.230 nan 8.240 nan 0.000 0.466 302 L N -0.009 121.183 121.223 -0.052 0.000 2.017 302 L HA 0.062 4.408 4.340 0.010 0.000 0.208 302 L C 2.769 179.610 176.870 -0.049 0.000 1.073 302 L CA 1.381 56.184 54.840 -0.061 0.000 0.745 302 L CB -0.349 41.657 42.059 -0.088 0.000 0.894 302 L HN 0.318 nan 8.230 nan 0.000 0.432 303 L N -1.108 120.084 121.223 -0.052 0.000 2.131 303 L HA -0.239 4.107 4.340 0.010 0.000 0.210 303 L C 2.544 179.413 176.870 -0.003 0.000 1.092 303 L CA 1.143 55.968 54.840 -0.025 0.000 0.759 303 L CB -0.369 41.664 42.059 -0.044 0.000 0.903 303 L HN 0.363 nan 8.230 nan 0.000 0.435 304 Q N -0.749 119.043 119.800 -0.013 0.000 2.062 304 Q HA -0.221 4.125 4.340 0.010 0.000 0.196 304 Q C 1.987 177.982 176.000 -0.007 0.000 0.967 304 Q CA 0.965 56.764 55.803 -0.006 0.000 0.832 304 Q CB -0.084 28.648 28.738 -0.010 0.000 0.899 304 Q HN 0.369 nan 8.270 nan 0.000 0.442 305 Q N 0.252 120.043 119.800 -0.016 0.000 2.346 305 Q HA -0.292 4.054 4.340 0.010 0.000 0.224 305 Q C 1.476 177.467 176.000 -0.016 0.000 1.092 305 Q CA 2.164 57.955 55.803 -0.020 0.000 0.982 305 Q CB -0.402 28.318 28.738 -0.031 0.000 1.085 305 Q HN 0.411 nan 8.270 nan 0.000 0.492 306 L N -0.456 120.763 121.223 -0.007 0.000 2.607 306 L HA 0.134 4.480 4.340 0.010 0.000 0.228 306 L C 0.258 177.141 176.870 0.023 0.000 1.123 306 L CA 0.116 54.958 54.840 0.004 0.000 0.890 306 L CB 0.269 42.335 42.059 0.012 0.000 1.103 306 L HN 0.225 nan 8.230 nan 0.000 0.468 307 K N -0.500 119.912 120.400 0.021 0.000 3.167 307 K HA -0.193 4.133 4.320 0.010 0.000 0.272 307 K C 0.444 177.074 176.600 0.050 0.000 1.137 307 K CA 0.024 56.328 56.287 0.029 0.000 0.800 307 K CB -1.191 31.323 32.500 0.024 0.000 1.253 307 K HN 0.087 nan 8.250 nan 0.000 0.497 308 L N -0.767 120.492 121.223 0.060 0.000 2.590 308 L HA 0.146 4.492 4.340 0.010 0.000 0.227 308 L C 1.044 177.965 176.870 0.084 0.000 1.099 308 L CA 0.816 55.712 54.840 0.093 0.000 0.872 308 L CB 0.228 42.371 42.059 0.140 0.000 1.088 308 L HN 0.635 nan 8.230 nan 0.000 0.479 309 C N 0.000 119.332 119.300 0.053 0.000 2.653 309 C HA 0.000 4.466 4.460 0.010 0.000 0.325 309 C CA 0.000 59.043 59.018 0.042 0.000 1.963 309 C CB 0.000 27.760 27.740 0.034 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568