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 1btj_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTcPE APT 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.598 176.600 -0.003 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 T N 0.490 115.041 114.554 -0.005 0.000 2.934 5 T HA 0.606 4.956 4.350 0.000 0.000 0.283 5 T C -0.735 173.973 174.700 0.013 0.000 1.005 5 T CA -0.830 61.266 62.100 -0.007 0.000 1.041 5 T CB 1.562 70.420 68.868 -0.016 0.000 1.042 5 T HN 0.225 nan 8.240 nan 0.000 0.505 6 V N 2.062 121.996 119.914 0.034 0.000 2.409 6 V HA 0.372 4.492 4.120 0.000 0.000 0.291 6 V C -0.124 176.029 176.094 0.098 0.000 1.020 6 V CA -0.895 61.452 62.300 0.078 0.000 0.848 6 V CB 1.433 33.352 31.823 0.161 0.000 0.990 6 V HN 0.716 nan 8.190 nan 0.000 0.430 7 R N 5.240 125.769 120.500 0.049 0.000 2.296 7 R HA 0.198 4.538 4.340 0.000 0.000 0.327 7 R C -0.590 175.735 176.300 0.042 0.000 1.137 7 R CA -0.356 55.773 56.100 0.048 0.000 1.020 7 R CB 0.712 31.011 30.300 -0.001 0.000 1.110 7 R HN 0.632 nan 8.270 nan 0.000 0.499 8 W N 4.627 125.950 121.300 0.037 0.000 2.345 8 W HA 0.116 4.776 4.660 0.001 0.000 0.308 8 W C -0.138 176.400 176.519 0.032 0.000 1.273 8 W CA -0.920 56.463 57.345 0.063 0.000 1.243 8 W CB 1.116 30.659 29.460 0.137 0.000 1.260 8 W HN 0.468 nan 8.180 nan 0.000 0.509 9 c N 6.007 124.536 118.600 -0.118 0.000 2.514 9 c HA 0.712 5.282 4.570 0.000 0.000 0.392 9 c C 0.362 174.529 174.090 0.128 0.000 1.294 9 c CA -0.165 56.160 56.329 -0.006 0.000 1.957 9 c CB -0.720 41.736 42.510 -0.090 0.000 2.541 9 c HN 0.629 nan 8.230 nan 0.000 0.569 10 A N 4.162 127.054 122.820 0.119 0.000 2.365 10 A HA 0.651 4.971 4.320 0.000 0.000 0.318 10 A C 0.037 177.667 177.584 0.076 0.000 1.091 10 A CA -0.325 51.785 52.037 0.121 0.000 0.763 10 A CB 1.248 20.312 19.000 0.107 0.000 1.248 10 A HN 1.641 nan 8.150 nan 0.000 0.442 11 V N 0.177 120.140 119.914 0.082 0.000 2.993 11 V HA 0.596 4.716 4.120 0.000 0.000 0.377 11 V C -0.019 176.109 176.094 0.056 0.000 1.318 11 V CA 0.503 62.848 62.300 0.075 0.000 1.312 11 V CB -1.937 29.959 31.823 0.121 0.000 1.342 11 V HN 1.631 nan 8.190 nan 0.000 0.544 12 S N -1.643 114.078 115.700 0.035 0.000 2.690 12 S HA 0.286 4.756 4.470 0.000 0.000 0.264 12 S C 0.073 174.670 174.600 -0.006 0.000 1.040 12 S CA -0.165 58.034 58.200 -0.001 0.000 0.869 12 S CB 1.011 64.203 63.200 -0.014 0.000 1.132 12 S HN 0.215 nan 8.310 nan 0.000 0.474 13 E N -0.064 120.104 120.200 -0.053 0.000 2.230 13 E HA 0.012 4.362 4.350 0.000 0.000 0.192 13 E C 1.362 177.996 176.600 0.057 0.000 0.987 13 E CA 0.872 57.260 56.400 -0.019 0.000 0.841 13 E CB -0.268 29.408 29.700 -0.040 0.000 0.783 13 E HN 0.701 nan 8.360 nan 0.000 0.481 14 H N 0.189 119.276 119.070 0.028 0.000 2.395 14 H HA -0.045 4.511 4.556 0.000 0.000 0.299 14 H C 1.995 177.310 175.328 -0.021 0.000 1.070 14 H CA 0.837 56.903 56.048 0.030 0.000 1.356 14 H CB 0.289 30.090 29.762 0.065 0.000 1.401 14 H HN 0.094 nan 8.280 nan 0.000 0.524 15 E N 0.672 120.942 120.200 0.117 0.000 2.112 15 E HA -0.075 4.275 4.350 0.000 0.000 0.190 15 E C 2.337 178.953 176.600 0.026 0.000 0.979 15 E CA 0.619 57.047 56.400 0.048 0.000 0.814 15 E CB 0.072 29.808 29.700 0.058 0.000 0.762 15 E HN 0.433 nan 8.360 nan 0.000 0.460 16 A N 0.119 122.960 122.820 0.034 0.000 1.902 16 A HA -0.177 4.143 4.320 0.000 0.000 0.217 16 A C 2.335 179.921 177.584 0.002 0.000 1.181 16 A CA 2.001 54.056 52.037 0.030 0.000 0.623 16 A CB -0.882 18.133 19.000 0.026 0.000 0.818 16 A HN 0.286 nan 8.150 nan 0.000 0.443 17 T N -0.512 114.018 114.554 -0.041 0.000 2.737 17 T HA -0.118 4.233 4.350 0.000 0.000 0.265 17 T C 1.990 176.598 174.700 -0.154 0.000 1.038 17 T CA 1.600 63.624 62.100 -0.125 0.000 1.144 17 T CB -0.179 68.529 68.868 -0.265 0.000 0.866 17 T HN 0.607 nan 8.240 nan 0.000 0.434 18 K N 0.289 120.583 120.400 -0.176 0.000 2.152 18 K HA -0.135 4.185 4.320 0.000 0.000 0.206 18 K C 2.635 179.299 176.600 0.106 0.000 1.048 18 K CA 1.294 57.556 56.287 -0.041 0.000 0.933 18 K CB -0.502 31.961 32.500 -0.063 0.000 0.721 18 K HN 0.392 nan 8.250 nan 0.000 0.447 19 c N 1.317 119.956 118.600 0.066 0.000 2.462 19 c HA -0.076 4.494 4.570 0.000 0.000 0.278 19 c C 2.548 176.708 174.090 0.116 0.000 1.253 19 c CA 1.201 57.621 56.329 0.153 0.000 1.713 19 c CB -0.766 41.825 42.510 0.135 0.000 2.049 19 c HN 0.564 nan 8.230 nan 0.000 0.477 20 Q N 0.055 119.880 119.800 0.042 0.000 2.084 20 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 20 Q C 2.486 178.470 176.000 -0.027 0.000 0.978 20 Q CA 1.892 57.689 55.803 -0.011 0.000 0.844 20 Q CB -0.406 28.323 28.738 -0.014 0.000 0.898 20 Q HN 0.723 nan 8.270 nan 0.000 0.426 21 S N -0.028 115.698 115.700 0.045 0.000 2.423 21 S HA -0.125 4.346 4.470 0.000 0.000 0.231 21 S C 1.503 176.089 174.600 -0.022 0.000 1.014 21 S CA 0.656 58.913 58.200 0.096 0.000 0.965 21 S CB -0.171 63.211 63.200 0.304 0.000 0.785 21 S HN 0.462 nan 8.310 nan 0.000 0.495 22 F N 3.003 122.858 119.950 -0.159 0.000 2.234 22 F HA 0.193 4.720 4.527 -0.000 0.000 0.296 22 F C 2.124 177.673 175.800 -0.418 0.000 1.089 22 F CA 1.293 59.067 58.000 -0.377 0.000 1.343 22 F CB -0.744 38.230 39.000 -0.042 0.000 1.040 22 F HN 0.157 nan 8.300 nan 0.000 0.498 23 R N 0.641 120.896 120.500 -0.410 0.000 2.070 23 R HA -0.158 4.182 4.340 0.000 0.000 0.227 23 R C 1.892 177.958 176.300 -0.390 0.000 1.147 23 R CA 2.137 57.950 56.100 -0.477 0.000 0.924 23 R CB -1.006 29.136 30.300 -0.264 0.000 0.827 23 R HN 0.155 nan 8.270 nan 0.000 0.431 24 D N 0.110 120.334 120.400 -0.292 0.000 2.157 24 D HA -0.218 4.423 4.640 0.000 0.000 0.191 24 D C 1.924 178.025 176.300 -0.332 0.000 1.004 24 D CA 1.949 55.780 54.000 -0.281 0.000 0.854 24 D CB -0.766 39.867 40.800 -0.279 0.000 0.936 24 D HN 0.497 nan 8.370 nan 0.000 0.446 25 H N -0.229 118.581 119.070 -0.435 0.000 2.265 25 H HA -0.128 4.428 4.556 -0.000 0.000 0.293 25 H C 2.293 177.454 175.328 -0.279 0.000 1.089 25 H CA 1.717 57.500 56.048 -0.442 0.000 1.244 25 H CB -0.061 29.117 29.762 -0.974 0.000 1.355 25 H HN 0.051 nan 8.280 nan 0.000 0.485 26 M N 0.818 120.189 119.600 -0.382 0.000 2.108 26 M HA -0.216 4.264 4.480 0.000 0.000 0.257 26 M C 1.990 178.217 176.300 -0.122 0.000 1.071 26 M CA 1.557 56.722 55.300 -0.225 0.000 1.093 26 M CB -0.835 31.541 32.600 -0.372 0.000 1.345 26 M HN 0.273 nan 8.290 nan 0.000 0.403 27 K N 0.579 120.881 120.400 -0.163 0.000 2.001 27 K HA -0.165 4.155 4.320 0.000 0.000 0.214 27 K C 2.115 178.674 176.600 -0.068 0.000 1.050 27 K CA 2.159 58.376 56.287 -0.117 0.000 0.934 27 K CB -0.453 31.968 32.500 -0.132 0.000 0.718 27 K HN 0.476 nan 8.250 nan 0.000 0.443 28 S N 0.564 116.231 115.700 -0.056 0.000 2.440 28 S HA -0.114 4.356 4.470 0.000 0.000 0.238 28 S C 1.887 176.501 174.600 0.022 0.000 1.010 28 S CA 1.430 59.620 58.200 -0.015 0.000 0.972 28 S CB -0.350 62.844 63.200 -0.010 0.000 0.774 28 S HN 0.262 nan 8.310 nan 0.000 0.501 29 V N -2.425 117.510 119.914 0.035 0.000 3.612 29 V HA 0.528 4.648 4.120 0.000 0.000 0.268 29 V C 0.159 176.223 176.094 -0.050 0.000 1.365 29 V CA -0.572 61.737 62.300 0.016 0.000 1.044 29 V CB -0.115 31.716 31.823 0.014 0.000 0.820 29 V HN 0.328 nan 8.190 nan 0.000 0.444 30 I N 2.739 123.261 120.570 -0.079 0.000 2.562 30 I HA 0.583 4.753 4.170 0.000 0.000 0.301 30 I C -2.457 173.637 176.117 -0.038 0.000 1.003 30 I CA -2.507 58.746 61.300 -0.079 0.000 1.127 30 I CB 1.250 39.182 38.000 -0.114 0.000 1.304 30 I HN 0.133 nan 8.210 nan 0.000 0.446 31 P HA 0.234 nan 4.420 nan 0.000 0.278 31 P C 0.485 177.773 177.300 -0.021 0.000 1.238 31 P CA -0.235 62.858 63.100 -0.011 0.000 0.794 31 P CB 1.024 32.726 31.700 0.003 0.000 0.955 32 S N 2.099 117.786 115.700 -0.022 0.000 2.392 32 S HA -0.248 4.222 4.470 0.000 0.000 0.232 32 S C 1.240 175.827 174.600 -0.022 0.000 1.041 32 S CA 2.274 60.459 58.200 -0.026 0.000 1.026 32 S CB -0.986 62.201 63.200 -0.022 0.000 0.845 32 S HN 0.724 nan 8.310 nan 0.000 0.465 33 D N 1.228 121.620 120.400 -0.014 0.000 2.263 33 D HA 0.076 4.716 4.640 0.000 0.000 0.208 33 D C 1.122 177.416 176.300 -0.010 0.000 0.971 33 D CA 0.802 54.797 54.000 -0.008 0.000 0.867 33 D CB -0.543 40.257 40.800 -0.001 0.000 0.929 33 D HN 0.393 nan 8.370 nan 0.000 0.492 34 G N 0.923 109.713 108.800 -0.016 0.000 2.634 34 G HA2 0.366 4.326 3.960 0.000 0.000 0.255 34 G HA3 0.366 4.326 3.960 0.000 0.000 0.255 34 G C -2.140 172.742 174.900 -0.030 0.000 1.205 34 G CA -1.126 43.962 45.100 -0.020 0.000 0.884 34 G HN 0.049 nan 8.290 nan 0.000 0.549 35 P HA 0.223 nan 4.420 nan 0.000 0.275 35 P C -0.480 176.782 177.300 -0.063 0.000 1.227 35 P CA -0.173 62.910 63.100 -0.028 0.000 0.781 35 P CB 1.351 33.043 31.700 -0.013 0.000 0.906 36 S N 1.267 116.927 115.700 -0.068 0.000 2.632 36 S HA 0.565 5.035 4.470 0.000 0.000 0.289 36 S C -0.476 174.053 174.600 -0.119 0.000 1.115 36 S CA -0.945 57.180 58.200 -0.125 0.000 0.889 36 S CB 1.563 64.695 63.200 -0.114 0.000 1.116 36 S HN 0.444 nan 8.310 nan 0.000 0.486 37 V N 0.171 119.956 119.914 -0.215 0.000 2.483 37 V HA 0.874 4.995 4.120 0.000 0.000 0.295 37 V C -0.175 175.859 176.094 -0.100 0.000 1.035 37 V CA -0.434 61.767 62.300 -0.166 0.000 0.896 37 V CB 0.718 32.280 31.823 -0.435 0.000 0.986 37 V HN 1.376 nan 8.190 nan 0.000 0.447 38 A N 5.550 128.372 122.820 0.002 0.000 2.340 38 A HA 0.797 5.117 4.320 0.000 0.000 0.331 38 A C -0.413 177.211 177.584 0.067 0.000 1.140 38 A CA -0.498 51.544 52.037 0.009 0.000 0.801 38 A CB 1.342 20.348 19.000 0.011 0.000 1.234 38 A HN 1.048 nan 8.150 nan 0.000 0.469 39 c N 1.090 119.720 118.600 0.049 0.000 2.355 39 c HA 0.762 5.332 4.570 0.000 0.000 0.332 39 c C -0.076 174.052 174.090 0.062 0.000 1.255 39 c CA -0.434 55.947 56.329 0.087 0.000 1.792 39 c CB 0.622 43.171 42.510 0.065 0.000 2.300 39 c HN 0.620 nan 8.230 nan 0.000 0.515 40 V N 2.974 122.934 119.914 0.077 0.000 2.686 40 V HA 0.501 4.621 4.120 0.000 0.000 0.306 40 V C -0.473 175.646 176.094 0.041 0.000 1.065 40 V CA -0.648 61.676 62.300 0.039 0.000 0.894 40 V CB 1.956 33.789 31.823 0.017 0.000 1.004 40 V HN 0.832 nan 8.190 nan 0.000 0.424 41 K N 4.058 124.472 120.400 0.023 0.000 2.358 41 K HA 0.616 4.936 4.320 0.000 0.000 0.260 41 K C -0.869 175.734 176.600 0.005 0.000 0.956 41 K CA -0.736 55.563 56.287 0.021 0.000 0.834 41 K CB 1.024 33.535 32.500 0.018 0.000 1.102 41 K HN 0.461 nan 8.250 nan 0.000 0.431 42 K N 1.541 121.942 120.400 0.003 0.000 2.352 42 K HA 0.412 4.732 4.320 0.000 0.000 0.240 42 K C 0.424 177.016 176.600 -0.014 0.000 1.017 42 K CA -0.556 55.722 56.287 -0.015 0.000 0.851 42 K CB 1.668 34.150 32.500 -0.030 0.000 1.261 42 K HN 0.627 nan 8.250 nan 0.000 0.451 43 A N 0.384 123.184 122.820 -0.032 0.000 2.015 43 A HA -0.039 4.281 4.320 0.000 0.000 0.219 43 A C 0.400 177.970 177.584 -0.024 0.000 1.163 43 A CA 1.679 53.698 52.037 -0.029 0.000 0.646 43 A CB -0.231 18.743 19.000 -0.043 0.000 0.806 43 A HN 0.686 nan 8.150 nan 0.000 0.448 44 S N -3.812 111.850 115.700 -0.064 0.000 2.587 44 S HA 0.412 4.882 4.470 0.000 0.000 0.269 44 S C 0.544 175.082 174.600 -0.104 0.000 1.154 44 S CA -0.197 57.957 58.200 -0.076 0.000 0.824 44 S CB -0.059 62.922 63.200 -0.365 0.000 1.118 44 S HN 0.671 nan 8.310 nan 0.000 0.462 45 Y N 0.771 121.081 120.300 0.017 0.000 2.029 45 Y HA -0.250 4.300 4.550 0.000 0.000 0.269 45 Y C 1.879 177.779 175.900 0.000 0.000 1.201 45 Y CA 1.780 59.890 58.100 0.016 0.000 1.115 45 Y CB -1.710 36.770 38.460 0.033 0.000 0.945 45 Y HN 0.521 nan 8.280 nan 0.000 0.497 46 L N -0.056 120.921 121.223 -0.411 0.000 2.017 46 L HA -0.201 4.139 4.340 0.000 0.000 0.208 46 L C 2.373 179.134 176.870 -0.181 0.000 1.073 46 L CA 1.723 56.405 54.840 -0.264 0.000 0.745 46 L CB -0.765 41.062 42.059 -0.387 0.000 0.894 46 L HN 0.182 nan 8.230 nan 0.000 0.432 47 D N -0.441 119.832 120.400 -0.212 0.000 2.133 47 D HA -0.199 4.441 4.640 0.000 0.000 0.195 47 D C 2.291 178.537 176.300 -0.089 0.000 0.997 47 D CA 1.366 55.288 54.000 -0.130 0.000 0.840 47 D CB -0.324 40.407 40.800 -0.115 0.000 0.947 47 D HN 0.366 nan 8.370 nan 0.000 0.452 48 c N 0.301 118.856 118.600 -0.074 0.000 2.429 48 c HA -0.051 4.519 4.570 0.000 0.000 0.277 48 c C 2.833 176.884 174.090 -0.065 0.000 1.262 48 c CA -0.016 56.280 56.329 -0.055 0.000 1.733 48 c CB -0.905 41.590 42.510 -0.025 0.000 2.010 48 c HN 0.366 nan 8.230 nan 0.000 0.483 49 I N 0.212 120.748 120.570 -0.055 0.000 2.454 49 I HA -0.190 3.980 4.170 0.000 0.000 0.254 49 I C 2.624 178.702 176.117 -0.065 0.000 1.156 49 I CA 1.401 62.669 61.300 -0.052 0.000 1.433 49 I CB -0.338 37.645 38.000 -0.028 0.000 1.082 49 I HN 0.421 nan 8.210 nan 0.000 0.432 50 R N 0.229 120.687 120.500 -0.071 0.000 2.128 50 R HA 0.124 4.464 4.340 0.000 0.000 0.211 50 R C 2.366 178.628 176.300 -0.064 0.000 1.067 50 R CA 0.979 57.038 56.100 -0.069 0.000 1.010 50 R CB -0.285 29.971 30.300 -0.072 0.000 0.922 50 R HN 0.214 nan 8.270 nan 0.000 0.457 51 A N 1.330 124.111 122.820 -0.064 0.000 2.070 51 A HA -0.074 4.246 4.320 0.000 0.000 0.220 51 A C 2.029 179.575 177.584 -0.063 0.000 1.159 51 A CA 1.004 53.007 52.037 -0.058 0.000 0.656 51 A CB -0.391 18.576 19.000 -0.054 0.000 0.800 51 A HN 0.157 nan 8.150 nan 0.000 0.453 52 I N -0.871 119.655 120.570 -0.074 0.000 2.277 52 I HA -0.170 4.000 4.170 0.000 0.000 0.243 52 I C 2.970 179.046 176.117 -0.069 0.000 1.094 52 I CA 0.879 62.129 61.300 -0.083 0.000 1.393 52 I CB -0.400 37.539 38.000 -0.102 0.000 1.078 52 I HN 0.362 nan 8.210 nan 0.000 0.417 53 A N 0.957 123.738 122.820 -0.065 0.000 1.883 53 A HA -0.156 4.164 4.320 0.000 0.000 0.217 53 A C 2.224 179.777 177.584 -0.051 0.000 1.186 53 A CA 1.856 53.858 52.037 -0.059 0.000 0.624 53 A CB -0.763 18.200 19.000 -0.062 0.000 0.822 53 A HN 0.421 nan 8.150 nan 0.000 0.444 54 A N -1.099 121.691 122.820 -0.050 0.000 2.265 54 A HA 0.284 4.604 4.320 0.000 0.000 0.213 54 A C 0.818 178.378 177.584 -0.039 0.000 1.255 54 A CA 0.770 52.782 52.037 -0.042 0.000 0.862 54 A CB -1.093 17.882 19.000 -0.041 0.000 0.852 54 A HN 0.927 nan 8.150 nan 0.000 0.484 55 N N -0.852 117.823 118.700 -0.042 0.000 2.735 55 N HA -0.198 4.542 4.740 0.000 0.000 0.248 55 N C 0.307 175.795 175.510 -0.036 0.000 1.083 55 N CA 1.520 54.547 53.050 -0.038 0.000 0.703 55 N CB -1.381 37.088 38.487 -0.031 0.000 1.005 55 N HN 0.703 nan 8.380 nan 0.000 0.550 56 E N -1.378 118.797 120.200 -0.041 0.000 2.447 56 E HA 0.417 4.767 4.350 0.000 0.000 0.204 56 E C 0.222 176.798 176.600 -0.040 0.000 0.977 56 E CA 0.585 56.963 56.400 -0.036 0.000 0.950 56 E CB 0.611 30.290 29.700 -0.035 0.000 0.975 56 E HN 0.476 nan 8.360 nan 0.000 0.496 57 A N 0.119 122.905 122.820 -0.056 0.000 2.569 57 A HA 0.426 4.746 4.320 0.000 0.000 0.290 57 A C -0.835 176.689 177.584 -0.101 0.000 1.136 57 A CA -0.662 51.331 52.037 -0.073 0.000 0.710 57 A CB 1.294 20.241 19.000 -0.087 0.000 1.303 57 A HN -0.086 nan 8.150 nan 0.000 0.413 58 D N -0.464 119.852 120.400 -0.141 0.000 2.514 58 D HA 0.444 5.084 4.640 0.000 0.000 0.249 58 D C 0.436 176.566 176.300 -0.283 0.000 1.036 58 D CA 1.499 55.401 54.000 -0.163 0.000 0.911 58 D CB 0.951 41.690 40.800 -0.102 0.000 1.145 58 D HN 0.866 nan 8.370 nan 0.000 0.495 59 A N 0.583 123.094 122.820 -0.516 0.000 2.547 59 A HA 0.622 4.942 4.320 0.000 0.000 0.297 59 A C -0.967 176.008 177.584 -1.014 0.000 1.056 59 A CA -0.627 50.945 52.037 -0.776 0.000 0.688 59 A CB 1.576 19.943 19.000 -1.056 0.000 1.282 59 A HN -0.064 nan 8.150 nan 0.000 0.400 60 V N -1.074 118.497 119.914 -0.571 0.000 3.040 60 V HA 0.898 5.018 4.120 0.000 0.000 0.312 60 V C -0.244 175.789 176.094 -0.102 0.000 1.115 60 V CA -0.771 61.356 62.300 -0.288 0.000 0.998 60 V CB 1.618 33.368 31.823 -0.122 0.000 1.042 60 V HN 0.897 nan 8.190 nan 0.000 0.433 61 T N 3.870 118.455 114.554 0.052 0.000 2.794 61 T HA 0.833 5.184 4.350 0.000 0.000 0.280 61 T C -0.452 174.091 174.700 -0.262 0.000 0.987 61 T CA -0.319 61.740 62.100 -0.069 0.000 0.993 61 T CB 1.079 69.976 68.868 0.049 0.000 0.939 61 T HN 0.633 nan 8.240 nan 0.000 0.449 62 L N 1.324 122.380 121.223 -0.277 0.000 2.309 62 L HA 0.634 4.974 4.340 0.000 0.000 0.261 62 L C -0.208 176.681 176.870 0.032 0.000 1.021 62 L CA -1.382 53.406 54.840 -0.087 0.000 0.823 62 L CB 1.353 43.416 42.059 0.006 0.000 1.366 62 L HN 0.433 nan 8.230 nan 0.000 0.423 63 D N 0.133 120.648 120.400 0.192 0.000 2.329 63 D HA 0.247 4.887 4.640 0.000 0.000 0.246 63 D C 0.841 177.209 176.300 0.113 0.000 1.111 63 D CA 0.256 54.394 54.000 0.230 0.000 0.941 63 D CB 1.905 42.808 40.800 0.172 0.000 1.169 63 D HN 0.703 nan 8.370 nan 0.000 0.441 64 A N 1.983 124.841 122.820 0.064 0.000 1.909 64 A HA -0.244 4.076 4.320 0.000 0.000 0.221 64 A C 2.083 179.690 177.584 0.039 0.000 1.223 64 A CA 2.684 54.687 52.037 -0.057 0.000 0.658 64 A CB -1.356 17.481 19.000 -0.272 0.000 0.831 64 A HN 0.705 nan 8.150 nan 0.000 0.462 65 G N -0.762 108.149 108.800 0.186 0.000 2.469 65 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 65 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 65 G C 1.504 176.560 174.900 0.260 0.000 1.150 65 G CA 1.216 46.505 45.100 0.314 0.000 0.763 65 G HN 0.476 nan 8.290 nan 0.000 0.561 66 L N 0.097 121.423 121.223 0.172 0.000 2.395 66 L HA 0.081 4.421 4.340 0.000 0.000 0.218 66 L C 2.799 179.749 176.870 0.132 0.000 1.130 66 L CA -0.162 54.773 54.840 0.158 0.000 0.826 66 L CB 0.105 42.248 42.059 0.140 0.000 0.941 66 L HN 0.086 nan 8.230 nan 0.000 0.451 67 V N -0.913 119.070 119.914 0.116 0.000 2.343 67 V HA -0.332 3.788 4.120 0.000 0.000 0.247 67 V C 2.190 178.375 176.094 0.152 0.000 1.051 67 V CA 1.831 64.175 62.300 0.074 0.000 1.036 67 V CB -0.490 31.338 31.823 0.008 0.000 0.654 67 V HN 0.457 nan 8.190 nan 0.000 0.451 68 Y N 1.339 121.698 120.300 0.099 0.000 2.114 68 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 68 Y C 2.456 178.524 175.900 0.280 0.000 1.143 68 Y CA 1.882 60.079 58.100 0.162 0.000 1.135 68 Y CB -0.587 37.989 38.460 0.193 0.000 0.980 68 Y HN 0.371 nan 8.280 nan 0.000 0.499 69 D N 0.020 120.410 120.400 -0.016 0.000 2.097 69 D HA -0.188 4.452 4.640 0.000 0.000 0.195 69 D C 2.254 178.525 176.300 -0.048 0.000 0.989 69 D CA 1.579 55.526 54.000 -0.088 0.000 0.827 69 D CB -0.540 40.285 40.800 0.042 0.000 0.966 69 D HN 0.448 nan 8.370 nan 0.000 0.456 70 A N 0.674 123.510 122.820 0.026 0.000 2.084 70 A HA -0.231 4.089 4.320 0.000 0.000 0.221 70 A C 2.025 179.622 177.584 0.022 0.000 1.161 70 A CA 1.551 53.597 52.037 0.015 0.000 0.653 70 A CB -0.888 18.128 19.000 0.027 0.000 0.802 70 A HN 0.504 nan 8.150 nan 0.000 0.457 71 Y N -0.103 120.136 120.300 -0.103 0.000 2.301 71 Y HA 0.326 4.876 4.550 0.000 0.000 0.295 71 Y C 0.709 176.542 175.900 -0.112 0.000 1.119 71 Y CA -0.389 57.660 58.100 -0.085 0.000 1.162 71 Y CB -0.477 37.962 38.460 -0.034 0.000 1.046 71 Y HN 0.131 nan 8.280 nan 0.000 0.538 72 L N 1.819 122.674 121.223 -0.613 0.000 2.498 72 L HA 0.019 4.360 4.340 0.000 0.000 0.293 72 L C 0.765 177.384 176.870 -0.418 0.000 1.271 72 L CA 0.257 54.705 54.840 -0.654 0.000 0.831 72 L CB -0.222 41.620 42.059 -0.361 0.000 1.091 72 L HN 0.388 nan 8.230 nan 0.000 0.535 73 A N 2.671 125.295 122.820 -0.326 0.000 2.354 73 A HA 0.444 4.764 4.320 0.000 0.000 0.269 73 A C -1.441 176.057 177.584 -0.144 0.000 1.109 73 A CA -0.963 50.951 52.037 -0.204 0.000 0.800 73 A CB 0.058 18.963 19.000 -0.159 0.000 1.045 73 A HN 0.673 nan 8.150 nan 0.000 0.489 74 P HA 0.156 nan 4.420 nan 0.000 0.259 74 P C -0.134 177.106 177.300 -0.100 0.000 1.530 74 P CA 0.091 63.131 63.100 -0.100 0.000 1.022 74 P CB 0.096 31.752 31.700 -0.073 0.000 1.514 75 N N 0.827 119.456 118.700 -0.119 0.000 2.402 75 N HA -0.031 4.709 4.740 0.000 0.000 0.174 75 N C -0.067 175.381 175.510 -0.102 0.000 1.027 75 N CA 0.001 52.990 53.050 -0.100 0.000 0.891 75 N CB -0.559 37.873 38.487 -0.092 0.000 1.016 75 N HN 0.048 nan 8.380 nan 0.000 0.439 76 N N 0.879 119.489 118.700 -0.149 0.000 2.724 76 N HA -0.186 4.554 4.740 0.000 0.000 0.293 76 N C -1.469 174.007 175.510 -0.056 0.000 1.090 76 N CA 0.269 53.236 53.050 -0.138 0.000 0.793 76 N CB -0.772 37.636 38.487 -0.131 0.000 0.958 76 N HN 0.295 nan 8.380 nan 0.000 0.575 77 L N 0.811 122.022 121.223 -0.019 0.000 2.329 77 L HA 0.425 4.765 4.340 0.000 0.000 0.279 77 L C 0.605 177.501 176.870 0.044 0.000 1.014 77 L CA -1.002 53.836 54.840 -0.003 0.000 0.814 77 L CB 1.536 43.580 42.059 -0.023 0.000 1.257 77 L HN 0.325 nan 8.230 nan 0.000 0.424 78 K N 2.741 123.151 120.400 0.016 0.000 2.118 78 K HA 0.634 4.954 4.320 0.000 0.000 0.254 78 K C -2.762 173.803 176.600 -0.058 0.000 0.961 78 K CA -1.909 54.387 56.287 0.015 0.000 0.876 78 K CB 1.566 34.081 32.500 0.024 0.000 1.077 78 K HN 0.176 nan 8.250 nan 0.000 0.440 79 P HA -0.021 nan 4.420 nan 0.000 0.286 79 P C 0.268 177.457 177.300 -0.185 0.000 1.269 79 P CA -0.518 62.416 63.100 -0.278 0.000 0.787 79 P CB 1.537 32.828 31.700 -0.681 0.000 0.920 80 V N 2.174 122.016 119.914 -0.120 0.000 3.137 80 V HA 0.261 4.381 4.120 0.000 0.000 0.236 80 V C 0.193 176.290 176.094 0.006 0.000 1.260 80 V CA 0.511 62.787 62.300 -0.039 0.000 1.244 80 V CB 0.405 32.228 31.823 -0.001 0.000 1.016 80 V HN 0.161 nan 8.190 nan 0.000 0.477 81 V N 2.093 122.037 119.914 0.050 0.000 2.531 81 V HA 0.903 5.023 4.120 0.000 0.000 0.301 81 V C 0.282 176.493 176.094 0.194 0.000 1.034 81 V CA -0.143 62.247 62.300 0.150 0.000 0.865 81 V CB 1.025 32.989 31.823 0.235 0.000 0.995 81 V HN 0.699 nan 8.190 nan 0.000 0.424 82 A N 3.501 126.481 122.820 0.268 0.000 2.279 82 A HA 0.737 5.057 4.320 0.000 0.000 0.303 82 A C -0.151 177.726 177.584 0.489 0.000 1.108 82 A CA -0.476 51.756 52.037 0.326 0.000 0.830 82 A CB 0.819 20.018 19.000 0.332 0.000 1.106 82 A HN 0.864 nan 8.150 nan 0.000 0.493 83 E N 1.055 121.503 120.200 0.413 0.000 2.129 83 E HA 0.496 4.846 4.350 0.000 0.000 0.268 83 E C -1.150 175.436 176.600 -0.024 0.000 0.900 83 E CA -0.482 56.054 56.400 0.226 0.000 0.755 83 E CB 0.584 30.460 29.700 0.293 0.000 1.117 83 E HN 0.521 nan 8.360 nan 0.000 0.410 84 F N 3.182 122.938 119.950 -0.323 0.000 2.399 84 F HA 0.631 5.158 4.527 -0.000 0.000 0.328 84 F C -1.336 174.005 175.800 -0.765 0.000 1.084 84 F CA -0.590 57.227 58.000 -0.305 0.000 1.053 84 F CB 0.570 39.527 39.000 -0.072 0.000 1.209 84 F HN 0.263 nan 8.300 nan 0.000 0.502 85 Y N 0.479 120.727 120.300 -0.087 0.000 2.665 85 Y HA 0.744 5.294 4.550 0.000 0.000 0.336 85 Y C 0.795 176.513 175.900 -0.302 0.000 1.085 85 Y CA -0.714 57.130 58.100 -0.427 0.000 1.096 85 Y CB 1.451 39.720 38.460 -0.318 0.000 1.301 85 Y HN 1.054 nan 8.280 nan 0.000 0.493 86 G N 0.534 109.095 108.800 -0.399 0.000 2.947 86 G HA2 -0.162 3.798 3.960 0.000 0.000 0.251 86 G HA3 -0.162 3.798 3.960 0.000 0.000 0.251 86 G C 0.236 175.142 174.900 0.010 0.000 1.481 86 G CA 0.211 45.234 45.100 -0.130 0.000 1.006 86 G HN 1.251 nan 8.290 nan 0.000 0.561 87 S N -0.334 115.469 115.700 0.171 0.000 3.617 87 S HA 0.770 5.240 4.470 0.000 0.000 0.220 87 S C 0.825 175.660 174.600 0.392 0.000 1.040 87 S CA 0.751 59.112 58.200 0.268 0.000 1.454 87 S CB 1.311 64.596 63.200 0.141 0.000 1.045 87 S HN 0.857 nan 8.310 nan 0.000 0.658 88 K N 0.021 120.565 120.400 0.240 0.000 2.529 88 K HA 0.265 4.585 4.320 0.000 0.000 0.215 88 K C 1.012 177.618 176.600 0.011 0.000 1.286 88 K CA 0.154 56.536 56.287 0.159 0.000 0.997 88 K CB 0.292 32.895 32.500 0.172 0.000 1.063 88 K HN 0.592 nan 8.250 nan 0.000 0.590 89 E N 1.090 121.313 120.200 0.039 0.000 2.166 89 E HA -0.040 4.310 4.350 0.000 0.000 0.192 89 E C 0.141 176.741 176.600 0.000 0.000 0.967 89 E CA 0.848 57.255 56.400 0.011 0.000 0.840 89 E CB -0.055 29.659 29.700 0.023 0.000 0.795 89 E HN 0.146 nan 8.360 nan 0.000 0.470 90 D N 1.546 121.959 120.400 0.022 0.000 2.861 90 D HA 0.155 4.795 4.640 0.000 0.000 0.357 90 D C -2.582 173.749 176.300 0.051 0.000 1.250 90 D CA -2.199 51.817 54.000 0.026 0.000 0.802 90 D CB 0.674 41.493 40.800 0.033 0.000 1.141 90 D HN -0.146 nan 8.370 nan 0.000 0.489 91 P HA 0.163 nan 4.420 nan 0.000 0.276 91 P C -0.794 176.590 177.300 0.139 0.000 1.253 91 P CA -0.297 62.860 63.100 0.095 0.000 0.766 91 P CB 1.056 32.660 31.700 -0.161 0.000 0.845 92 Q N 1.750 121.671 119.800 0.201 0.000 2.235 92 Q HA 0.434 4.774 4.340 0.000 0.000 0.250 92 Q C 1.228 177.418 176.000 0.317 0.000 0.909 92 Q CA -0.279 55.657 55.803 0.221 0.000 0.910 92 Q CB 0.557 29.412 28.738 0.195 0.000 1.223 92 Q HN 0.499 nan 8.270 nan 0.000 0.432 93 T N -2.855 111.895 114.554 0.327 0.000 2.954 93 T HA 0.359 4.709 4.350 0.000 0.000 0.252 93 T C 0.061 174.850 174.700 0.149 0.000 0.983 93 T CA 0.076 62.373 62.100 0.328 0.000 0.941 93 T CB 0.167 69.234 68.868 0.332 0.000 1.141 93 T HN 0.276 nan 8.240 nan 0.000 0.500 94 F N 1.601 121.552 119.950 0.002 0.000 2.671 94 F HA 0.732 5.259 4.527 0.000 0.000 0.373 94 F C -0.830 174.892 175.800 -0.129 0.000 1.122 94 F CA -1.847 56.064 58.000 -0.149 0.000 1.082 94 F CB 1.355 40.107 39.000 -0.413 0.000 1.399 94 F HN 0.240 nan 8.300 nan 0.000 0.509 95 Y N -1.305 118.946 120.300 -0.082 0.000 2.442 95 Y HA 0.600 5.150 4.550 0.000 0.000 0.330 95 Y C -2.110 173.640 175.900 -0.250 0.000 1.100 95 Y CA -2.046 56.022 58.100 -0.052 0.000 1.034 95 Y CB -0.115 38.395 38.460 0.084 0.000 1.285 95 Y HN 0.436 nan 8.280 nan 0.000 0.440 96 Y N 2.755 122.844 120.300 -0.351 0.000 2.346 96 Y HA 0.599 5.149 4.550 0.000 0.000 0.330 96 Y C 0.541 176.481 175.900 0.066 0.000 1.178 96 Y CA -0.160 57.743 58.100 -0.329 0.000 1.331 96 Y CB 1.268 39.453 38.460 -0.459 0.000 1.253 96 Y HN 0.884 nan 8.280 nan 0.000 0.529 97 A N 3.655 126.608 122.820 0.221 0.000 2.253 97 A HA 0.654 4.974 4.320 0.000 0.000 0.316 97 A C -0.295 177.508 177.584 0.366 0.000 1.327 97 A CA -0.525 51.718 52.037 0.343 0.000 0.917 97 A CB -0.373 18.793 19.000 0.277 0.000 1.162 97 A HN 0.680 nan 8.150 nan 0.000 0.535 98 V N -0.749 119.388 119.914 0.372 0.000 3.229 98 V HA 0.978 5.098 4.120 0.000 0.000 0.310 98 V C 0.162 176.455 176.094 0.332 0.000 1.206 98 V CA -0.503 61.998 62.300 0.335 0.000 1.051 98 V CB 1.702 33.705 31.823 0.300 0.000 1.183 98 V HN 1.533 nan 8.190 nan 0.000 0.466 99 A N 0.908 123.884 122.820 0.259 0.000 2.943 99 A HA 0.698 5.018 4.320 0.000 0.000 0.327 99 A C -0.538 177.084 177.584 0.064 0.000 1.141 99 A CA -0.399 51.737 52.037 0.166 0.000 0.773 99 A CB 0.300 19.453 19.000 0.256 0.000 1.143 99 A HN 1.031 nan 8.150 nan 0.000 0.463 100 V N 2.566 122.502 119.914 0.038 0.000 2.585 100 V HA 0.349 4.469 4.120 0.000 0.000 0.296 100 V C 0.870 176.972 176.094 0.013 0.000 1.035 100 V CA 0.566 62.894 62.300 0.048 0.000 1.084 100 V CB 0.645 32.512 31.823 0.072 0.000 0.953 100 V HN 0.894 nan 8.190 nan 0.000 0.483 101 V N 2.354 122.306 119.914 0.063 0.000 3.204 101 V HA 0.706 4.826 4.120 0.000 0.000 0.308 101 V C -0.533 175.612 176.094 0.085 0.000 1.324 101 V CA -1.151 61.173 62.300 0.041 0.000 1.042 101 V CB 1.935 33.730 31.823 -0.047 0.000 1.167 101 V HN 0.638 nan 8.190 nan 0.000 0.478 102 K N 0.801 121.175 120.400 -0.043 0.000 2.221 102 K HA 0.402 4.722 4.320 0.000 0.000 0.258 102 K C -0.474 176.028 176.600 -0.164 0.000 0.944 102 K CA -0.853 55.367 56.287 -0.111 0.000 0.823 102 K CB 1.500 33.916 32.500 -0.141 0.000 1.113 102 K HN 0.670 nan 8.250 nan 0.000 0.431 103 K N 2.925 123.224 120.400 -0.169 0.000 2.491 103 K HA -0.131 4.189 4.320 0.000 0.000 0.279 103 K C -0.675 175.838 176.600 -0.144 0.000 1.026 103 K CA 1.315 57.519 56.287 -0.138 0.000 1.070 103 K CB 0.136 32.559 32.500 -0.127 0.000 0.887 103 K HN 0.779 nan 8.250 nan 0.000 0.481 104 D N 1.161 121.478 120.400 -0.138 0.000 3.077 104 D HA -0.154 4.486 4.640 0.000 0.000 0.212 104 D C 0.461 176.668 176.300 -0.154 0.000 1.125 104 D CA 1.490 55.413 54.000 -0.128 0.000 0.970 104 D CB -1.218 39.526 40.800 -0.094 0.000 1.110 104 D HN 0.652 nan 8.370 nan 0.000 0.419 105 S N -0.240 115.322 115.700 -0.230 0.000 2.720 105 S HA 0.294 4.764 4.470 0.000 0.000 0.222 105 S C 1.325 175.737 174.600 -0.313 0.000 0.958 105 S CA 0.468 58.523 58.200 -0.242 0.000 0.943 105 S CB 0.140 63.200 63.200 -0.234 0.000 0.779 105 S HN 0.807 nan 8.310 nan 0.000 0.526 106 G N 2.110 110.743 108.800 -0.278 0.000 2.276 106 G HA2 0.014 3.974 3.960 0.000 0.000 0.217 106 G HA3 0.014 3.974 3.960 0.000 0.000 0.217 106 G C -0.391 174.482 174.900 -0.046 0.000 0.402 106 G CA 0.450 45.452 45.100 -0.164 0.000 1.011 106 G HN 1.635 nan 8.290 nan 0.000 0.398 107 F N -0.895 119.055 119.950 -0.000 0.000 2.791 107 F HA 0.538 5.065 4.527 0.000 0.000 0.322 107 F C -0.958 174.853 175.800 0.018 0.000 1.117 107 F CA -1.587 56.416 58.000 0.005 0.000 0.953 107 F CB 0.163 39.164 39.000 0.002 0.000 1.254 107 F HN 0.428 nan 8.300 nan 0.000 0.461 108 Q N 1.929 121.937 119.800 0.347 0.000 2.712 108 Q HA 0.477 4.817 4.340 0.000 0.000 0.267 108 Q C 1.011 177.190 176.000 0.299 0.000 1.062 108 Q CA -0.917 55.034 55.803 0.247 0.000 0.888 108 Q CB 1.270 30.084 28.738 0.126 0.000 1.374 108 Q HN 1.006 nan 8.270 nan 0.000 0.498 109 M N 1.888 121.621 119.600 0.220 0.000 2.106 109 M HA -0.187 4.293 4.480 0.000 0.000 0.259 109 M C 0.627 177.030 176.300 0.173 0.000 1.068 109 M CA 1.697 57.126 55.300 0.215 0.000 1.100 109 M CB -0.337 32.365 32.600 0.171 0.000 1.351 109 M HN 0.619 nan 8.290 nan 0.000 0.404 110 N N 0.609 119.388 118.700 0.130 0.000 3.303 110 N HA 0.044 4.784 4.740 0.000 0.000 0.304 110 N C -0.256 175.293 175.510 0.064 0.000 1.302 110 N CA 0.180 53.285 53.050 0.092 0.000 1.213 110 N CB 0.133 38.661 38.487 0.068 0.000 1.481 110 N HN 0.625 nan 8.380 nan 0.000 0.546 111 Q N -0.551 119.274 119.800 0.041 0.000 1.560 111 Q HA 0.233 4.573 4.340 0.000 0.000 0.150 111 Q C 0.994 176.858 176.000 -0.226 0.000 0.740 111 Q CA -0.114 55.661 55.803 -0.048 0.000 0.722 111 Q CB -0.033 28.743 28.738 0.064 0.000 1.186 111 Q HN 0.246 nan 8.270 nan 0.000 0.354 112 L N 0.657 121.769 121.223 -0.186 0.000 2.261 112 L HA -0.069 4.271 4.340 0.000 0.000 0.216 112 L C 1.246 177.715 176.870 -0.668 0.000 1.114 112 L CA 0.998 55.669 54.840 -0.281 0.000 0.777 112 L CB -0.256 41.914 42.059 0.185 0.000 0.910 112 L HN 0.146 nan 8.230 nan 0.000 0.440 113 R N 0.326 120.229 120.500 -0.994 0.000 2.480 113 R HA 0.090 4.430 4.340 0.000 0.000 0.303 113 R C 1.077 176.962 176.300 -0.692 0.000 0.985 113 R CA 0.995 56.267 56.100 -1.380 0.000 1.051 113 R CB 0.137 29.823 30.300 -1.024 0.000 0.935 113 R HN 0.345 nan 8.270 nan 0.000 0.410 114 G N 3.589 112.050 108.800 -0.566 0.000 2.345 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 114 G C -0.195 174.621 174.900 -0.140 0.000 1.058 114 G CA -0.086 44.855 45.100 -0.265 0.000 0.632 114 G HN 0.527 nan 8.290 nan 0.000 0.508 115 K N 0.952 121.249 120.400 -0.173 0.000 2.188 115 K HA 0.455 4.775 4.320 0.000 0.000 0.246 115 K C 0.335 177.015 176.600 0.133 0.000 1.026 115 K CA 0.171 56.412 56.287 -0.077 0.000 0.871 115 K CB 0.281 32.614 32.500 -0.279 0.000 1.042 115 K HN 0.415 nan 8.250 nan 0.000 0.509 116 K N 0.828 121.273 120.400 0.075 0.000 2.235 116 K HA 0.190 4.511 4.320 0.000 0.000 0.266 116 K C -0.431 176.134 176.600 -0.058 0.000 0.980 116 K CA -0.352 55.974 56.287 0.065 0.000 0.849 116 K CB 1.383 33.909 32.500 0.043 0.000 1.098 116 K HN 0.661 nan 8.250 nan 0.000 0.445 117 S N 1.122 116.696 115.700 -0.210 0.000 2.509 117 S HA 0.437 4.907 4.470 0.000 0.000 0.297 117 S C -0.308 174.039 174.600 -0.422 0.000 1.118 117 S CA -0.825 57.085 58.200 -0.483 0.000 1.074 117 S CB 0.868 63.438 63.200 -1.049 0.000 1.038 117 S HN 0.562 nan 8.310 nan 0.000 0.498 118 c N 4.817 123.134 118.600 -0.472 0.000 2.271 118 c HA 0.599 5.169 4.570 0.000 0.000 0.323 118 c C 0.104 174.016 174.090 -0.296 0.000 1.245 118 c CA -0.643 55.503 56.329 -0.306 0.000 1.548 118 c CB -1.059 41.307 42.510 -0.240 0.000 2.214 118 c HN 0.882 nan 8.230 nan 0.000 0.477 119 H N 1.041 120.189 119.070 0.130 0.000 2.651 119 H HA 0.359 4.915 4.556 0.000 0.000 0.353 119 H C 0.983 176.339 175.328 0.046 0.000 1.178 119 H CA -0.129 56.020 56.048 0.168 0.000 1.224 119 H CB 1.527 31.430 29.762 0.236 0.000 1.702 119 H HN 0.625 nan 8.280 nan 0.000 0.550 120 T N -1.274 113.344 114.554 0.107 0.000 2.976 120 T HA 0.250 4.600 4.350 0.000 0.000 0.257 120 T C 0.977 175.497 174.700 -0.299 0.000 1.051 120 T CA 0.439 62.438 62.100 -0.169 0.000 1.141 120 T CB 0.308 68.986 68.868 -0.316 0.000 0.881 120 T HN 0.749 nan 8.240 nan 0.000 0.461 121 G N 0.618 109.340 108.800 -0.130 0.000 2.658 121 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 121 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 121 G C -1.613 173.194 174.900 -0.156 0.000 1.481 121 G CA -1.040 43.969 45.100 -0.153 0.000 0.931 121 G HN 0.506 nan 8.290 nan 0.000 0.573 122 L N 2.249 123.288 121.223 -0.307 0.000 2.410 122 L HA 0.485 4.825 4.340 0.000 0.000 0.273 122 L C 1.376 177.936 176.870 -0.518 0.000 1.144 122 L CA 1.767 56.148 54.840 -0.765 0.000 0.863 122 L CB 0.716 42.234 42.059 -0.902 0.000 1.140 122 L HN 1.776 nan 8.230 nan 0.000 0.463 123 G N 3.841 112.342 108.800 -0.497 0.000 2.284 123 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 123 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 123 G C 0.436 175.304 174.900 -0.052 0.000 1.009 123 G CA -0.167 44.811 45.100 -0.204 0.000 0.625 123 G HN 0.597 nan 8.290 nan 0.000 0.501 124 R N 1.355 121.824 120.500 -0.051 0.000 2.491 124 R HA 0.522 4.862 4.340 0.000 0.000 0.283 124 R C 1.546 177.880 176.300 0.055 0.000 1.072 124 R CA 0.351 56.430 56.100 -0.034 0.000 1.048 124 R CB 0.884 31.104 30.300 -0.133 0.000 0.983 124 R HN 0.221 nan 8.270 nan 0.000 0.450 125 S N 2.288 118.035 115.700 0.077 0.000 2.359 125 S HA -0.262 4.208 4.470 0.000 0.000 0.222 125 S C 1.921 176.620 174.600 0.165 0.000 1.038 125 S CA 1.833 60.121 58.200 0.147 0.000 1.051 125 S CB -0.141 63.214 63.200 0.259 0.000 0.944 125 S HN 0.803 nan 8.310 nan 0.000 0.433 126 A N 0.974 123.928 122.820 0.222 0.000 1.929 126 A HA 0.178 4.498 4.320 0.000 0.000 0.216 126 A C 2.274 179.979 177.584 0.202 0.000 1.176 126 A CA 1.579 53.782 52.037 0.276 0.000 0.628 126 A CB -1.142 18.127 19.000 0.449 0.000 0.816 126 A HN 0.530 nan 8.150 nan 0.000 0.444 127 G N -2.343 106.546 108.800 0.148 0.000 2.430 127 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 127 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 127 G C 1.375 176.420 174.900 0.242 0.000 1.146 127 G CA 0.930 46.164 45.100 0.224 0.000 0.793 127 G HN 0.606 nan 8.290 nan 0.000 0.537 128 W N 0.238 121.478 121.300 -0.101 0.000 4.019 128 W HA 0.088 4.748 4.660 0.000 0.000 0.212 128 W C 1.803 178.203 176.519 -0.199 0.000 0.900 128 W CA 0.213 57.425 57.345 -0.220 0.000 2.352 128 W CB -0.336 28.987 29.460 -0.228 0.000 1.066 128 W HN 0.105 nan 8.180 nan 0.000 0.765 129 N N 1.565 120.357 118.700 0.153 0.000 2.111 129 N HA -0.256 4.485 4.740 0.000 0.000 0.197 129 N C 1.576 176.968 175.510 -0.195 0.000 1.011 129 N CA 2.931 55.974 53.050 -0.013 0.000 0.880 129 N CB -0.805 37.693 38.487 0.018 0.000 1.031 129 N HN 0.273 nan 8.380 nan 0.000 0.444 130 I N 0.296 120.768 120.570 -0.163 0.000 2.385 130 I HA -0.057 4.113 4.170 0.000 0.000 0.244 130 I C -0.825 175.156 176.117 -0.228 0.000 1.089 130 I CA 0.448 61.632 61.300 -0.194 0.000 1.410 130 I CB -1.157 36.807 38.000 -0.060 0.000 1.117 130 I HN 0.094 nan 8.210 nan 0.000 0.429 131 P HA -0.168 nan 4.420 nan 0.000 0.216 131 P C 1.790 178.830 177.300 -0.434 0.000 1.150 131 P CA 1.624 64.461 63.100 -0.439 0.000 0.837 131 P CB 0.033 31.096 31.700 -1.062 0.000 0.786 132 I N 0.346 120.594 120.570 -0.537 0.000 2.193 132 I HA -0.068 4.102 4.170 0.000 0.000 0.240 132 I C 2.829 178.756 176.117 -0.316 0.000 1.084 132 I CA 1.610 62.590 61.300 -0.532 0.000 1.365 132 I CB -2.316 35.147 38.000 -0.894 0.000 1.064 132 I HN 0.009 nan 8.210 nan 0.000 0.410 133 G N 1.753 110.371 108.800 -0.303 0.000 2.599 133 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 133 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 133 G C 1.826 176.637 174.900 -0.148 0.000 1.193 133 G CA 1.101 46.058 45.100 -0.238 0.000 0.778 133 G HN 0.330 nan 8.290 nan 0.000 0.589 134 L N -0.072 121.050 121.223 -0.168 0.000 1.971 134 L HA -0.112 4.229 4.340 0.000 0.000 0.215 134 L C 2.969 179.799 176.870 -0.066 0.000 1.072 134 L CA 1.025 55.802 54.840 -0.106 0.000 0.758 134 L CB -0.574 41.433 42.059 -0.086 0.000 0.889 134 L HN 0.187 nan 8.230 nan 0.000 0.433 135 L N -2.038 119.115 121.223 -0.117 0.000 2.265 135 L HA -0.245 4.095 4.340 0.000 0.000 0.215 135 L C 2.439 179.176 176.870 -0.223 0.000 1.117 135 L CA 0.651 55.388 54.840 -0.173 0.000 0.782 135 L CB -0.734 41.143 42.059 -0.305 0.000 0.914 135 L HN 0.205 nan 8.230 nan 0.000 0.441 136 Y N 1.158 121.288 120.300 -0.283 0.000 2.066 136 Y HA -0.452 4.098 4.550 0.000 0.000 0.235 136 Y C 2.440 178.221 175.900 -0.199 0.000 1.262 136 Y CA 1.868 59.818 58.100 -0.249 0.000 1.032 136 Y CB -0.968 37.380 38.460 -0.187 0.000 0.832 136 Y HN 0.198 nan 8.280 nan 0.000 0.520 137 c N 1.137 119.602 118.600 -0.225 0.000 2.511 137 c HA -0.020 4.550 4.570 0.000 0.000 0.300 137 c C 1.234 175.209 174.090 -0.191 0.000 1.436 137 c CA 0.798 56.990 56.329 -0.228 0.000 1.628 137 c CB -1.749 40.724 42.510 -0.061 0.000 1.599 137 c HN 0.497 nan 8.230 nan 0.000 0.599 138 D N -0.622 119.634 120.400 -0.241 0.000 2.498 138 D HA 0.185 4.825 4.640 0.000 0.000 0.223 138 D C 0.413 176.620 176.300 -0.155 0.000 1.125 138 D CA 0.077 54.012 54.000 -0.109 0.000 0.835 138 D CB 0.074 40.888 40.800 0.023 0.000 1.086 138 D HN 0.369 nan 8.370 nan 0.000 0.510 139 L N 3.473 124.440 121.223 -0.427 0.000 2.410 139 L HA 0.262 4.602 4.340 0.000 0.000 0.273 139 L C -2.023 174.725 176.870 -0.203 0.000 1.152 139 L CA -1.573 53.026 54.840 -0.403 0.000 0.855 139 L CB 0.074 41.826 42.059 -0.511 0.000 1.129 139 L HN -0.226 nan 8.230 nan 0.000 0.463 140 P HA 0.033 nan 4.420 nan 0.000 0.267 140 P C -0.946 176.310 177.300 -0.074 0.000 1.209 140 P CA -0.421 62.650 63.100 -0.048 0.000 0.763 140 P CB 0.533 32.236 31.700 0.006 0.000 0.816 141 E N 5.473 125.626 120.200 -0.079 0.000 2.414 141 E HA 0.158 4.508 4.350 0.000 0.000 0.263 141 E C -1.684 174.902 176.600 -0.025 0.000 1.000 141 E CA -1.907 54.454 56.400 -0.064 0.000 0.914 141 E CB -1.220 28.449 29.700 -0.052 0.000 0.948 141 E HN 0.423 nan 8.360 nan 0.000 0.444 142 P HA 0.051 nan 4.420 nan 0.000 0.266 142 P C -0.455 176.834 177.300 -0.018 0.000 1.215 142 P CA -0.077 63.021 63.100 -0.002 0.000 0.763 142 P CB 0.681 32.397 31.700 0.025 0.000 0.806 143 R N 1.978 122.456 120.500 -0.037 0.000 2.391 143 R HA 0.162 4.502 4.340 0.000 0.000 0.249 143 R C 0.264 176.591 176.300 0.044 0.000 0.957 143 R CA -0.011 56.056 56.100 -0.055 0.000 1.093 143 R CB 0.314 30.500 30.300 -0.189 0.000 1.156 143 R HN 0.325 nan 8.270 nan 0.000 0.526 144 K N 1.499 121.927 120.400 0.047 0.000 2.507 144 K HA 0.337 4.658 4.320 0.000 0.000 0.252 144 K C -2.481 174.160 176.600 0.068 0.000 0.943 144 K CA -1.960 54.366 56.287 0.064 0.000 0.808 144 K CB 2.567 35.108 32.500 0.068 0.000 1.142 144 K HN -0.078 nan 8.250 nan 0.000 0.426 145 P HA 0.139 nan 4.420 nan 0.000 0.277 145 P C 0.763 178.063 177.300 -0.000 0.000 1.271 145 P CA -0.629 62.496 63.100 0.043 0.000 0.795 145 P CB 1.033 32.763 31.700 0.049 0.000 1.101 146 L N 0.644 121.879 121.223 0.020 0.000 2.109 146 L HA -0.086 4.254 4.340 0.000 0.000 0.207 146 L C 2.294 179.158 176.870 -0.010 0.000 1.086 146 L CA 1.753 56.626 54.840 0.054 0.000 0.760 146 L CB -1.059 41.091 42.059 0.150 0.000 0.910 146 L HN 0.337 nan 8.230 nan 0.000 0.437 147 E N -0.550 119.559 120.200 -0.152 0.000 2.265 147 E HA -0.262 4.088 4.350 0.000 0.000 0.196 147 E C 1.873 178.064 176.600 -0.683 0.000 0.996 147 E CA 0.870 57.031 56.400 -0.399 0.000 0.832 147 E CB 0.008 29.224 29.700 -0.807 0.000 0.756 147 E HN 0.497 nan 8.360 nan 0.000 0.491 148 K N 0.894 120.963 120.400 -0.552 0.000 1.991 148 K HA -0.054 4.266 4.320 0.000 0.000 0.208 148 K C 2.243 178.824 176.600 -0.031 0.000 1.038 148 K CA 0.959 57.123 56.287 -0.205 0.000 0.943 148 K CB -0.149 32.366 32.500 0.025 0.000 0.736 148 K HN 0.027 nan 8.250 nan 0.000 0.440 149 A N 1.099 123.899 122.820 -0.034 0.000 1.986 149 A HA -0.163 4.157 4.320 0.000 0.000 0.220 149 A C 2.183 179.756 177.584 -0.018 0.000 1.171 149 A CA 2.213 54.230 52.037 -0.034 0.000 0.640 149 A CB -0.899 18.040 19.000 -0.102 0.000 0.811 149 A HN 0.367 nan 8.150 nan 0.000 0.451 150 V N -3.192 116.716 119.914 -0.009 0.000 2.719 150 V HA 0.170 4.290 4.120 0.000 0.000 0.252 150 V C 2.420 178.673 176.094 0.264 0.000 1.065 150 V CA 1.434 63.781 62.300 0.079 0.000 1.086 150 V CB -1.156 30.661 31.823 -0.011 0.000 0.700 150 V HN 0.478 nan 8.190 nan 0.000 0.467 151 A N 1.065 123.999 122.820 0.190 0.000 2.015 151 A HA -0.039 4.281 4.320 0.000 0.000 0.219 151 A C 1.639 179.358 177.584 0.225 0.000 1.163 151 A CA 1.576 53.756 52.037 0.238 0.000 0.646 151 A CB -0.731 18.406 19.000 0.229 0.000 0.806 151 A HN 0.601 nan 8.150 nan 0.000 0.448 152 N N -1.584 117.222 118.700 0.177 0.000 2.346 152 N HA 0.241 4.981 4.740 0.000 0.000 0.225 152 N C 0.056 175.668 175.510 0.169 0.000 1.144 152 N CA 0.153 53.289 53.050 0.144 0.000 0.837 152 N CB 0.110 38.658 38.487 0.100 0.000 1.069 152 N HN 0.607 nan 8.380 nan 0.000 0.487 153 F N -0.965 118.963 119.950 -0.037 0.000 2.675 153 F HA 0.395 4.922 4.527 0.000 0.000 0.315 153 F C -0.723 174.899 175.800 -0.296 0.000 0.888 153 F CA -0.320 57.546 58.000 -0.223 0.000 1.100 153 F CB 0.455 39.234 39.000 -0.369 0.000 0.908 153 F HN -0.267 nan 8.300 nan 0.000 0.657 154 F N 1.608 121.692 119.950 0.223 0.000 2.450 154 F HA 0.295 4.823 4.527 0.000 0.000 0.332 154 F C 1.343 177.178 175.800 0.057 0.000 1.093 154 F CA -0.719 57.334 58.000 0.087 0.000 1.003 154 F CB 1.497 40.624 39.000 0.212 0.000 1.151 154 F HN -0.029 nan 8.300 nan 0.000 0.474 155 S N 1.170 116.973 115.700 0.172 0.000 3.120 155 S HA 0.497 4.967 4.470 0.000 0.000 0.259 155 S C 0.376 175.059 174.600 0.139 0.000 1.191 155 S CA 0.102 58.368 58.200 0.110 0.000 1.257 155 S CB -1.249 61.979 63.200 0.048 0.000 0.964 155 S HN 1.337 nan 8.310 nan 0.000 0.473 156 G N -0.410 108.510 108.800 0.201 0.000 2.484 156 G HA2 0.313 4.274 3.960 0.000 0.000 0.685 156 G HA3 0.313 4.274 3.960 0.000 0.000 0.685 156 G C -0.725 174.285 174.900 0.184 0.000 1.294 156 G CA -0.496 44.710 45.100 0.177 0.000 0.879 156 G HN 0.752 nan 8.290 nan 0.000 0.646 157 S N -1.808 113.996 115.700 0.173 0.000 2.724 157 S HA 0.767 5.237 4.470 0.000 0.000 0.278 157 S C -1.175 173.533 174.600 0.179 0.000 1.190 157 S CA -0.014 58.277 58.200 0.152 0.000 0.860 157 S CB 1.598 64.931 63.200 0.222 0.000 1.206 157 S HN 2.140 nan 8.310 nan 0.000 0.507 158 c N 1.982 120.710 118.600 0.212 0.000 2.442 158 c HA 0.840 5.410 4.570 0.000 0.000 0.335 158 c C -0.686 173.590 174.090 0.311 0.000 1.134 158 c CA -0.101 56.365 56.329 0.228 0.000 1.344 158 c CB -0.690 41.965 42.510 0.241 0.000 1.956 158 c HN 0.948 nan 8.230 nan 0.000 0.438 159 A N 7.649 130.622 122.820 0.255 0.000 2.709 159 A HA 0.691 5.011 4.320 0.000 0.000 0.332 159 A C -2.835 174.800 177.584 0.086 0.000 1.241 159 A CA -1.151 51.001 52.037 0.192 0.000 0.782 159 A CB 0.287 19.358 19.000 0.120 0.000 1.109 159 A HN 0.696 nan 8.150 nan 0.000 0.472 160 P HA 0.191 nan 4.420 nan 0.000 0.264 160 P C 0.287 177.624 177.300 0.062 0.000 1.183 160 P CA 0.480 63.680 63.100 0.167 0.000 0.763 160 P CB 0.138 32.033 31.700 0.325 0.000 0.807 161 c N 1.089 119.718 118.600 0.049 0.000 4.507 161 c HA -0.007 4.563 4.570 0.000 0.000 0.285 161 c C 0.916 174.949 174.090 -0.095 0.000 1.335 161 c CA 0.052 56.368 56.329 -0.022 0.000 1.953 161 c CB -2.843 39.648 42.510 -0.032 0.000 1.262 161 c HN 0.756 nan 8.230 nan 0.000 0.776 162 A N -0.378 122.404 122.820 -0.063 0.000 2.294 162 A HA 0.660 4.980 4.320 0.000 0.000 0.330 162 A C 0.189 177.800 177.584 0.046 0.000 1.133 162 A CA 0.054 52.050 52.037 -0.068 0.000 0.836 162 A CB 0.417 19.386 19.000 -0.051 0.000 1.190 162 A HN 0.372 nan 8.150 nan 0.000 0.492 163 D N 1.533 122.019 120.400 0.144 0.000 2.600 163 D HA 0.211 4.851 4.640 0.000 0.000 0.226 163 D C 1.466 177.901 176.300 0.225 0.000 1.119 163 D CA 0.712 54.846 54.000 0.223 0.000 1.051 163 D CB -0.303 40.755 40.800 0.430 0.000 1.106 163 D HN 0.589 nan 8.370 nan 0.000 0.491 164 G N 1.333 110.209 108.800 0.127 0.000 2.653 164 G HA2 -0.207 3.753 3.960 0.000 0.000 0.212 164 G HA3 -0.207 3.753 3.960 0.000 0.000 0.212 164 G C 1.429 176.360 174.900 0.052 0.000 1.138 164 G CA 0.576 45.740 45.100 0.107 0.000 0.782 164 G HN 0.380 nan 8.290 nan 0.000 0.535 165 T N 0.223 114.782 114.554 0.008 0.000 2.837 165 T HA -0.012 4.338 4.350 0.000 0.000 0.248 165 T C 1.843 176.459 174.700 -0.140 0.000 1.033 165 T CA 0.942 63.013 62.100 -0.049 0.000 1.150 165 T CB -0.071 68.765 68.868 -0.052 0.000 0.865 165 T HN 0.193 nan 8.240 nan 0.000 0.425 166 D N 0.220 120.445 120.400 -0.292 0.000 2.347 166 D HA 0.057 4.697 4.640 0.000 0.000 0.213 166 D C -0.493 175.201 176.300 -1.010 0.000 0.985 166 D CA 0.696 54.279 54.000 -0.694 0.000 0.879 166 D CB 0.199 40.420 40.800 -0.965 0.000 0.919 166 D HN 0.405 nan 8.370 nan 0.000 0.526 167 F N -0.268 119.708 119.950 0.044 0.000 2.824 167 F HA 0.206 4.733 4.527 0.000 0.000 0.368 167 F C -1.914 173.924 175.800 0.065 0.000 1.398 167 F CA -1.533 56.505 58.000 0.063 0.000 1.142 167 F CB 1.301 40.348 39.000 0.079 0.000 1.997 167 F HN -0.244 nan 8.300 nan 0.000 0.598 168 P HA -0.187 nan 4.420 nan 0.000 0.220 168 P C 0.963 178.345 177.300 0.136 0.000 1.148 168 P CA 1.421 64.588 63.100 0.110 0.000 0.803 168 P CB 0.477 32.214 31.700 0.061 0.000 0.782 169 Q N 0.583 120.481 119.800 0.165 0.000 2.082 169 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 169 Q C 2.243 178.352 176.000 0.182 0.000 1.002 169 Q CA 1.616 57.521 55.803 0.169 0.000 0.868 169 Q CB -1.646 27.212 28.738 0.200 0.000 0.931 169 Q HN 0.222 nan 8.270 nan 0.000 0.414 170 L N -0.745 120.607 121.223 0.215 0.000 2.551 170 L HA -0.161 4.179 4.340 0.000 0.000 0.230 170 L C 0.959 177.937 176.870 0.180 0.000 1.163 170 L CA 0.796 55.766 54.840 0.217 0.000 0.826 170 L CB -0.048 42.144 42.059 0.221 0.000 0.943 170 L HN 0.377 nan 8.230 nan 0.000 0.452 171 c N -2.342 116.345 118.600 0.146 0.000 3.255 171 c HA 0.111 4.682 4.570 0.000 0.000 0.282 171 c C 2.254 176.403 174.090 0.098 0.000 1.441 171 c CA -0.789 55.611 56.329 0.117 0.000 1.785 171 c CB -0.588 41.976 42.510 0.090 0.000 2.583 171 c HN 0.529 nan 8.230 nan 0.000 0.615 172 Q N 1.296 121.162 119.800 0.109 0.000 2.045 172 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 172 Q C 1.514 177.564 176.000 0.084 0.000 0.991 172 Q CA 1.829 57.685 55.803 0.090 0.000 0.851 172 Q CB -0.036 28.761 28.738 0.100 0.000 0.911 172 Q HN 0.534 nan 8.270 nan 0.000 0.418 173 L N -0.172 121.118 121.223 0.113 0.000 2.465 173 L HA -0.015 4.325 4.340 0.000 0.000 0.224 173 L C 0.923 177.868 176.870 0.125 0.000 1.145 173 L CA 0.563 55.488 54.840 0.141 0.000 0.834 173 L CB -0.181 41.984 42.059 0.177 0.000 0.944 173 L HN 0.521 nan 8.230 nan 0.000 0.451 174 c N -4.203 114.443 118.600 0.077 0.000 3.355 174 c HA 0.483 5.053 4.570 0.000 0.000 0.287 174 c C -2.740 171.357 174.090 0.012 0.000 1.036 174 c CA -2.146 54.176 56.329 -0.011 0.000 1.246 174 c CB -0.279 42.265 42.510 0.057 0.000 1.754 174 c HN -0.008 nan 8.230 nan 0.000 0.592 175 P HA 0.336 nan 4.420 nan 0.000 0.263 175 P C 1.286 178.586 177.300 0.002 0.000 1.175 175 P CA 2.778 65.882 63.100 0.006 0.000 0.761 175 P CB 0.387 32.082 31.700 -0.008 0.000 0.794 176 G N 2.074 110.883 108.800 0.015 0.000 2.234 176 G HA2 -0.313 3.647 3.960 0.000 0.000 0.235 176 G HA3 -0.313 3.647 3.960 0.000 0.000 0.235 176 G C 0.627 175.538 174.900 0.018 0.000 0.997 176 G CA -0.199 44.906 45.100 0.008 0.000 0.623 176 G HN 0.667 nan 8.290 nan 0.000 0.514 177 c N 1.030 119.654 118.600 0.039 0.000 4.056 177 c HA -0.056 4.514 4.570 0.000 0.000 0.298 177 c C 1.919 176.039 174.090 0.050 0.000 1.456 177 c CA 0.746 57.110 56.329 0.059 0.000 2.037 177 c CB -1.934 40.611 42.510 0.059 0.000 1.295 177 c HN 2.020 nan 8.230 nan 0.000 0.733 178 G N -0.001 108.818 108.800 0.031 0.000 2.195 178 G HA2 0.195 4.155 3.960 0.000 0.000 0.264 178 G HA3 0.195 4.155 3.960 0.000 0.000 0.264 178 G C 0.594 175.487 174.900 -0.012 0.000 1.148 178 G CA 0.475 45.565 45.100 -0.016 0.000 1.023 178 G HN 0.979 nan 8.290 nan 0.000 0.429 179 c N 4.347 122.905 118.600 -0.069 0.000 2.554 179 c HA 0.607 5.177 4.570 0.000 0.000 0.434 179 c C 1.129 174.869 174.090 -0.583 0.000 1.316 179 c CA -0.040 56.244 56.329 -0.075 0.000 1.671 179 c CB -2.829 39.679 42.510 -0.002 0.000 2.172 179 c HN 0.886 nan 8.230 nan 0.000 0.601 180 S N -1.375 113.733 115.700 -0.987 0.000 2.615 180 S HA 0.351 4.821 4.470 0.000 0.000 0.269 180 S C 0.679 174.661 174.600 -1.030 0.000 1.161 180 S CA 0.331 57.857 58.200 -1.124 0.000 0.817 180 S CB 0.908 63.831 63.200 -0.460 0.000 1.131 180 S HN 0.483 nan 8.310 nan 0.000 0.467 181 T N -0.290 113.917 114.554 -0.578 0.000 2.977 181 T HA 0.011 4.362 4.350 0.000 0.000 0.271 181 T C 1.721 176.394 174.700 -0.046 0.000 1.105 181 T CA 1.110 63.150 62.100 -0.100 0.000 1.116 181 T CB -0.777 68.099 68.868 0.014 0.000 0.878 181 T HN 0.508 nan 8.240 nan 0.000 0.509 182 L N 1.082 122.235 121.223 -0.115 0.000 2.127 182 L HA -0.018 4.322 4.340 0.000 0.000 0.211 182 L C 1.452 178.305 176.870 -0.028 0.000 1.089 182 L CA 0.761 55.563 54.840 -0.063 0.000 0.757 182 L CB -0.579 41.430 42.059 -0.083 0.000 0.899 182 L HN 0.319 nan 8.230 nan 0.000 0.434 183 N N 0.734 119.418 118.700 -0.025 0.000 2.405 183 N HA -0.069 4.671 4.740 0.000 0.000 0.260 183 N C 0.950 176.542 175.510 0.136 0.000 1.152 183 N CA 0.114 53.192 53.050 0.047 0.000 0.948 183 N CB 1.132 39.684 38.487 0.109 0.000 1.111 183 N HN 0.294 nan 8.380 nan 0.000 0.485 184 Q N 3.288 123.143 119.800 0.093 0.000 2.364 184 Q HA -0.131 4.209 4.340 0.000 0.000 0.207 184 Q C 0.011 176.276 176.000 0.441 0.000 0.970 184 Q CA 1.317 57.240 55.803 0.200 0.000 0.888 184 Q CB -0.136 28.688 28.738 0.143 0.000 0.951 184 Q HN 0.570 nan 8.270 nan 0.000 0.469 185 Y N -0.409 119.963 120.300 0.119 0.000 2.457 185 Y HA 0.249 4.799 4.550 0.000 0.000 0.263 185 Y C 0.155 176.139 175.900 0.141 0.000 1.164 185 Y CA -1.901 56.263 58.100 0.106 0.000 1.274 185 Y CB -0.310 38.195 38.460 0.074 0.000 1.097 185 Y HN 0.140 nan 8.280 nan 0.000 0.523 186 F N 0.958 121.018 119.950 0.184 0.000 2.506 186 F HA 0.447 4.974 4.527 -0.000 0.000 0.351 186 F C 1.135 176.987 175.800 0.087 0.000 1.136 186 F CA 0.923 58.987 58.000 0.106 0.000 1.298 186 F CB 0.333 39.372 39.000 0.065 0.000 1.145 186 F HN 0.299 nan 8.300 nan 0.000 0.593 187 G N 4.323 112.526 108.800 -0.994 0.000 2.750 187 G HA2 -0.361 3.599 3.960 0.000 0.000 0.228 187 G HA3 -0.361 3.599 3.960 0.000 0.000 0.228 187 G C -0.050 174.715 174.900 -0.225 0.000 1.367 187 G CA 0.151 44.819 45.100 -0.720 0.000 0.871 187 G HN 0.796 nan 8.290 nan 0.000 0.560 188 Y N 0.613 120.814 120.300 -0.166 0.000 2.224 188 Y HA -0.035 4.515 4.550 0.000 0.000 0.289 188 Y C 3.325 179.209 175.900 -0.027 0.000 1.146 188 Y CA 2.445 60.495 58.100 -0.083 0.000 1.182 188 Y CB -0.212 38.189 38.460 -0.098 0.000 0.983 188 Y HN 0.412 nan 8.280 nan 0.000 0.524 189 S N -1.355 114.447 115.700 0.169 0.000 2.486 189 S HA 0.066 4.537 4.470 0.000 0.000 0.220 189 S C 2.254 176.939 174.600 0.141 0.000 1.011 189 S CA 0.535 58.818 58.200 0.138 0.000 0.921 189 S CB -0.213 63.043 63.200 0.092 0.000 0.785 189 S HN 0.540 nan 8.310 nan 0.000 0.517 190 G N 1.887 110.758 108.800 0.117 0.000 2.394 190 G HA2 0.019 3.979 3.960 0.000 0.000 0.214 190 G HA3 0.019 3.979 3.960 0.000 0.000 0.214 190 G C 1.548 176.440 174.900 -0.012 0.000 1.176 190 G CA 0.707 45.876 45.100 0.115 0.000 0.786 190 G HN 0.534 nan 8.290 nan 0.000 0.533 191 A N 0.182 123.007 122.820 0.008 0.000 1.978 191 A HA 0.048 4.368 4.320 0.000 0.000 0.220 191 A C 2.123 179.657 177.584 -0.084 0.000 1.170 191 A CA 1.535 53.546 52.037 -0.043 0.000 0.636 191 A CB -0.485 18.528 19.000 0.022 0.000 0.810 191 A HN 0.402 nan 8.150 nan 0.000 0.448 192 F N 0.457 120.331 119.950 -0.127 0.000 2.163 192 F HA -0.021 4.506 4.527 0.000 0.000 0.297 192 F C 2.095 177.771 175.800 -0.207 0.000 1.094 192 F CA 1.894 59.793 58.000 -0.168 0.000 1.290 192 F CB -0.181 38.724 39.000 -0.160 0.000 1.017 192 F HN 0.193 nan 8.300 nan 0.000 0.483 193 K N -0.337 119.902 120.400 -0.267 0.000 2.097 193 K HA -0.225 4.095 4.320 0.000 0.000 0.206 193 K C 2.432 178.680 176.600 -0.587 0.000 1.049 193 K CA 1.403 57.473 56.287 -0.361 0.000 0.933 193 K CB -0.790 31.625 32.500 -0.141 0.000 0.717 193 K HN 0.459 nan 8.250 nan 0.000 0.442 194 c N 0.960 119.046 118.600 -0.856 0.000 2.398 194 c HA -0.139 4.431 4.570 0.000 0.000 0.279 194 c C 2.426 176.218 174.090 -0.497 0.000 1.250 194 c CA 0.951 56.646 56.329 -1.057 0.000 1.786 194 c CB -0.926 41.130 42.510 -0.756 0.000 2.018 194 c HN 0.631 nan 8.230 nan 0.000 0.494 195 L N 1.289 122.234 121.223 -0.463 0.000 2.102 195 L HA 0.082 4.422 4.340 0.000 0.000 0.202 195 L C 2.521 179.217 176.870 -0.288 0.000 1.076 195 L CA 2.286 56.915 54.840 -0.351 0.000 0.761 195 L CB -1.194 40.618 42.059 -0.413 0.000 0.921 195 L HN 0.366 nan 8.230 nan 0.000 0.444 196 K N -0.371 119.771 120.400 -0.429 0.000 2.044 196 K HA -0.229 4.091 4.320 0.000 0.000 0.210 196 K C 1.491 178.029 176.600 -0.105 0.000 1.049 196 K CA 2.137 58.290 56.287 -0.223 0.000 0.927 196 K CB -0.230 32.108 32.500 -0.270 0.000 0.713 196 K HN 0.417 nan 8.250 nan 0.000 0.443 197 D N -0.988 119.340 120.400 -0.119 0.000 2.348 197 D HA -0.027 4.613 4.640 0.000 0.000 0.216 197 D C 1.109 177.394 176.300 -0.025 0.000 0.970 197 D CA 1.253 55.233 54.000 -0.032 0.000 0.889 197 D CB 0.132 40.955 40.800 0.038 0.000 0.912 197 D HN 0.589 nan 8.370 nan 0.000 0.524 198 G N 0.622 109.384 108.800 -0.064 0.000 2.136 198 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 198 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 198 G C 1.180 176.072 174.900 -0.012 0.000 0.989 198 G CA 0.553 45.629 45.100 -0.039 0.000 0.682 198 G HN 0.514 nan 8.290 nan 0.000 0.522 199 A N -0.722 122.093 122.820 -0.008 0.000 2.121 199 A HA 0.538 4.858 4.320 0.000 0.000 0.218 199 A C 1.695 179.298 177.584 0.032 0.000 1.154 199 A CA 2.133 54.212 52.037 0.070 0.000 0.679 199 A CB -0.031 19.109 19.000 0.233 0.000 0.795 199 A HN 1.955 nan 8.150 nan 0.000 0.458 200 G N -2.626 106.150 108.800 -0.039 0.000 2.949 200 G HA2 0.466 4.426 3.960 0.000 0.000 0.285 200 G HA3 0.466 4.426 3.960 0.000 0.000 0.285 200 G C -0.414 174.462 174.900 -0.040 0.000 1.395 200 G CA 0.125 45.194 45.100 -0.052 0.000 0.901 200 G HN -0.043 nan 8.290 nan 0.000 0.519 201 D N -1.729 118.652 120.400 -0.031 0.000 2.514 201 D HA 0.135 4.775 4.640 0.000 0.000 0.249 201 D C 0.267 176.608 176.300 0.069 0.000 1.036 201 D CA 0.668 54.707 54.000 0.064 0.000 0.911 201 D CB 1.689 42.540 40.800 0.085 0.000 1.145 201 D HN 0.168 nan 8.370 nan 0.000 0.495 202 V N 0.272 120.122 119.914 -0.107 0.000 2.876 202 V HA 0.738 4.858 4.120 0.000 0.000 0.312 202 V C -1.760 174.043 176.094 -0.485 0.000 1.085 202 V CA -0.637 61.498 62.300 -0.275 0.000 0.945 202 V CB 1.912 33.486 31.823 -0.415 0.000 1.017 202 V HN 0.060 nan 8.190 nan 0.000 0.428 203 A N 5.776 128.319 122.820 -0.462 0.000 2.332 203 A HA 0.806 5.126 4.320 0.000 0.000 0.300 203 A C -1.206 176.200 177.584 -0.296 0.000 1.153 203 A CA -0.368 51.462 52.037 -0.345 0.000 0.764 203 A CB 0.629 19.510 19.000 -0.198 0.000 1.174 203 A HN 0.743 nan 8.150 nan 0.000 0.467 204 F N 3.019 122.957 119.950 -0.019 0.000 2.404 204 F HA 0.468 4.995 4.527 0.000 0.000 0.359 204 F C 0.741 176.629 175.800 0.147 0.000 1.134 204 F CA -0.042 58.006 58.000 0.080 0.000 1.160 204 F CB 1.100 40.158 39.000 0.096 0.000 1.186 204 F HN 0.511 nan 8.300 nan 0.000 0.526 205 V N 0.280 120.401 119.914 0.346 0.000 3.105 205 V HA 0.635 4.756 4.120 0.000 0.000 0.311 205 V C -0.720 175.622 176.094 0.413 0.000 1.287 205 V CA -1.543 60.993 62.300 0.393 0.000 1.066 205 V CB 1.844 33.836 31.823 0.282 0.000 1.105 205 V HN 0.541 nan 8.190 nan 0.000 0.462 206 K N -0.485 120.144 120.400 0.382 0.000 2.098 206 K HA 0.420 4.740 4.320 0.000 0.000 0.261 206 K C 1.164 177.835 176.600 0.119 0.000 0.987 206 K CA 0.361 56.838 56.287 0.316 0.000 0.916 206 K CB 1.264 33.813 32.500 0.081 0.000 1.039 206 K HN 1.002 nan 8.250 nan 0.000 0.455 207 H N 0.291 119.397 119.070 0.060 0.000 2.289 207 H HA -0.233 4.323 4.556 0.000 0.000 0.294 207 H C 1.577 176.817 175.328 -0.145 0.000 1.095 207 H CA 2.197 58.181 56.048 -0.107 0.000 1.256 207 H CB -0.462 29.092 29.762 -0.346 0.000 1.359 207 H HN 0.721 nan 8.280 nan 0.000 0.487 208 S N -0.270 115.036 115.700 -0.657 0.000 2.442 208 S HA -0.189 4.281 4.470 0.000 0.000 0.236 208 S C 1.965 176.411 174.600 -0.257 0.000 1.007 208 S CA 1.103 59.097 58.200 -0.344 0.000 0.965 208 S CB -0.822 62.072 63.200 -0.510 0.000 0.773 208 S HN 0.581 nan 8.310 nan 0.000 0.504 209 T N 3.014 117.331 114.554 -0.395 0.000 2.592 209 T HA -0.186 4.164 4.350 0.000 0.000 0.267 209 T C 1.513 175.807 174.700 -0.676 0.000 1.060 209 T CA 1.937 63.751 62.100 -0.476 0.000 1.167 209 T CB -0.656 67.975 68.868 -0.395 0.000 0.863 209 T HN 0.497 nan 8.240 nan 0.000 0.431 210 I N -0.103 119.958 120.570 -0.848 0.000 2.264 210 I HA -0.198 3.973 4.170 0.000 0.000 0.248 210 I C 1.778 177.396 176.117 -0.831 0.000 1.111 210 I CA 1.565 62.150 61.300 -1.190 0.000 1.382 210 I CB -0.136 37.258 38.000 -1.009 0.000 1.060 210 I HN 0.199 nan 8.210 nan 0.000 0.418 211 F N 1.109 120.842 119.950 -0.361 0.000 2.234 211 F HA -0.146 4.381 4.527 0.000 0.000 0.299 211 F C 2.380 178.042 175.800 -0.231 0.000 1.087 211 F CA 1.198 59.058 58.000 -0.234 0.000 1.340 211 F CB -0.553 38.335 39.000 -0.187 0.000 1.031 211 F HN 0.111 nan 8.300 nan 0.000 0.500 212 E N -0.561 119.550 120.200 -0.148 0.000 2.358 212 E HA -0.059 4.291 4.350 0.000 0.000 0.195 212 E C 1.325 177.817 176.600 -0.180 0.000 1.010 212 E CA 0.522 56.831 56.400 -0.151 0.000 0.856 212 E CB -0.160 29.426 29.700 -0.189 0.000 0.795 212 E HN 0.465 nan 8.360 nan 0.000 0.504 213 N N 0.047 118.559 118.700 -0.313 0.000 2.220 213 N HA 0.150 4.890 4.740 0.000 0.000 0.195 213 N C -0.418 175.023 175.510 -0.114 0.000 1.123 213 N CA 0.228 53.135 53.050 -0.237 0.000 0.874 213 N CB 1.085 39.360 38.487 -0.354 0.000 0.995 213 N HN 0.028 nan 8.380 nan 0.000 0.498 214 L N 0.183 121.322 121.223 -0.141 0.000 2.438 214 L HA 0.434 4.774 4.340 0.000 0.000 0.270 214 L C 0.374 177.238 176.870 -0.010 0.000 0.972 214 L CA -0.351 54.473 54.840 -0.026 0.000 0.831 214 L CB 2.121 44.174 42.059 -0.011 0.000 1.273 214 L HN -0.176 nan 8.230 nan 0.000 0.405 215 A N 2.222 125.056 122.820 0.024 0.000 2.238 215 A HA 0.230 4.550 4.320 0.000 0.000 0.210 215 A C 0.419 178.036 177.584 0.054 0.000 1.179 215 A CA 0.256 52.315 52.037 0.037 0.000 0.827 215 A CB -0.130 18.887 19.000 0.028 0.000 0.856 215 A HN 0.689 nan 8.150 nan 0.000 0.488 216 N N 0.160 118.895 118.700 0.059 0.000 2.399 216 N HA 0.163 4.903 4.740 0.000 0.000 0.280 216 N C 0.239 175.796 175.510 0.079 0.000 1.008 216 N CA -0.539 52.550 53.050 0.065 0.000 0.894 216 N CB 1.700 40.219 38.487 0.053 0.000 1.273 216 N HN -0.034 nan 8.380 nan 0.000 0.486 217 K N 2.026 122.478 120.400 0.088 0.000 2.097 217 K HA -0.226 4.094 4.320 0.000 0.000 0.214 217 K C 1.557 178.205 176.600 0.081 0.000 1.052 217 K CA 1.652 57.998 56.287 0.098 0.000 0.932 217 K CB -0.339 32.213 32.500 0.086 0.000 0.716 217 K HN 0.705 nan 8.250 nan 0.000 0.455 218 A N 1.531 124.389 122.820 0.062 0.000 1.997 218 A HA -0.223 4.097 4.320 0.000 0.000 0.221 218 A C 1.746 179.362 177.584 0.053 0.000 1.172 218 A CA 2.221 54.287 52.037 0.047 0.000 0.645 218 A CB -0.293 18.728 19.000 0.035 0.000 0.813 218 A HN 0.409 nan 8.150 nan 0.000 0.454 219 D N -1.167 119.282 120.400 0.081 0.000 2.259 219 D HA -0.019 4.621 4.640 0.000 0.000 0.216 219 D C 2.057 178.487 176.300 0.217 0.000 0.961 219 D CA 0.576 54.649 54.000 0.121 0.000 0.878 219 D CB -0.264 40.623 40.800 0.146 0.000 1.009 219 D HN 0.441 nan 8.370 nan 0.000 0.490 220 R N 1.003 121.613 120.500 0.183 0.000 2.193 220 R HA -0.088 4.252 4.340 0.000 0.000 0.229 220 R C 1.372 177.783 176.300 0.184 0.000 1.110 220 R CA 0.670 56.883 56.100 0.189 0.000 0.988 220 R CB -0.053 30.251 30.300 0.006 0.000 0.871 220 R HN 0.068 nan 8.270 nan 0.000 0.458 221 D N 0.706 121.175 120.400 0.116 0.000 2.264 221 D HA -0.114 4.526 4.640 0.000 0.000 0.208 221 D C 1.459 177.773 176.300 0.023 0.000 0.966 221 D CA 0.955 54.996 54.000 0.067 0.000 0.864 221 D CB 0.148 40.974 40.800 0.043 0.000 0.933 221 D HN 0.008 nan 8.370 nan 0.000 0.499 222 Q N -1.115 118.676 119.800 -0.014 0.000 2.482 222 Q HA 0.075 4.415 4.340 0.000 0.000 0.209 222 Q C -0.706 175.064 176.000 -0.383 0.000 0.961 222 Q CA 0.349 56.027 55.803 -0.209 0.000 0.945 222 Q CB 0.098 28.648 28.738 -0.313 0.000 1.012 222 Q HN 0.336 nan 8.270 nan 0.000 0.515 223 Y N -0.864 119.426 120.300 -0.017 0.000 2.598 223 Y HA 0.507 5.057 4.550 0.000 0.000 0.340 223 Y C 0.184 176.071 175.900 -0.021 0.000 1.038 223 Y CA -1.161 56.926 58.100 -0.021 0.000 1.100 223 Y CB 1.752 40.219 38.460 0.012 0.000 1.281 223 Y HN -0.155 nan 8.280 nan 0.000 0.488 224 E N 0.677 120.964 120.200 0.146 0.000 2.445 224 E HA 0.622 4.972 4.350 0.000 0.000 0.273 224 E C -1.902 174.747 176.600 0.081 0.000 0.961 224 E CA -1.138 55.307 56.400 0.075 0.000 0.807 224 E CB 2.490 32.192 29.700 0.005 0.000 1.362 224 E HN 0.191 nan 8.360 nan 0.000 0.453 225 L N 1.059 122.325 121.223 0.072 0.000 2.362 225 L HA 0.367 4.707 4.340 0.000 0.000 0.271 225 L C -0.864 176.053 176.870 0.079 0.000 1.002 225 L CA -0.445 54.451 54.840 0.093 0.000 0.818 225 L CB 1.606 43.742 42.059 0.127 0.000 1.298 225 L HN 0.410 nan 8.230 nan 0.000 0.420 226 L N 2.829 124.115 121.223 0.106 0.000 2.312 226 L HA 0.253 4.593 4.340 0.000 0.000 0.287 226 L C -0.392 176.546 176.870 0.113 0.000 1.091 226 L CA -0.424 54.486 54.840 0.117 0.000 0.846 226 L CB 0.440 42.607 42.059 0.181 0.000 1.219 226 L HN 0.658 nan 8.230 nan 0.000 0.439 227 c N 3.268 121.912 118.600 0.073 0.000 2.689 227 c HA 0.019 4.589 4.570 0.000 0.000 0.409 227 c C 2.178 176.300 174.090 0.053 0.000 1.293 227 c CA -0.623 55.732 56.329 0.043 0.000 2.136 227 c CB 0.466 42.985 42.510 0.015 0.000 2.719 227 c HN 0.779 nan 8.230 nan 0.000 0.644 228 L N 1.513 122.752 121.223 0.027 0.000 2.362 228 L HA -0.075 4.265 4.340 0.000 0.000 0.219 228 L C 1.555 178.455 176.870 0.050 0.000 1.134 228 L CA 1.235 56.105 54.840 0.050 0.000 0.807 228 L CB -0.337 41.749 42.059 0.045 0.000 0.927 228 L HN 0.821 nan 8.230 nan 0.000 0.447 229 D N -1.441 118.975 120.400 0.027 0.000 2.889 229 D HA -0.046 4.594 4.640 0.000 0.000 0.243 229 D C -0.082 176.235 176.300 0.028 0.000 1.270 229 D CA -0.370 53.643 54.000 0.021 0.000 0.838 229 D CB -0.514 40.286 40.800 -0.000 0.000 1.040 229 D HN 0.044 nan 8.370 nan 0.000 0.480 230 N N -0.137 118.592 118.700 0.048 0.000 2.716 230 N HA -0.161 4.579 4.740 0.000 0.000 0.250 230 N C -0.768 174.765 175.510 0.039 0.000 1.033 230 N CA 1.153 54.236 53.050 0.054 0.000 0.727 230 N CB -1.722 36.793 38.487 0.046 0.000 0.950 230 N HN 0.410 nan 8.380 nan 0.000 0.541 231 T N -0.144 114.430 114.554 0.034 0.000 2.883 231 T HA 0.610 4.960 4.350 0.000 0.000 0.296 231 T C 0.080 174.792 174.700 0.019 0.000 1.117 231 T CA -0.760 61.350 62.100 0.017 0.000 1.006 231 T CB 2.430 71.301 68.868 0.006 0.000 1.191 231 T HN 0.049 nan 8.240 nan 0.000 0.508 232 R N 1.162 121.664 120.500 0.003 0.000 2.502 232 R HA 0.541 4.881 4.340 0.000 0.000 0.300 232 R C -0.839 175.462 176.300 0.001 0.000 0.984 232 R CA -0.803 55.298 56.100 0.001 0.000 0.882 232 R CB 2.182 32.464 30.300 -0.030 0.000 1.180 232 R HN 0.452 nan 8.270 nan 0.000 0.444 233 K N 2.425 122.834 120.400 0.015 0.000 2.295 233 K HA 0.511 4.831 4.320 0.000 0.000 0.239 233 K C -2.543 174.077 176.600 0.033 0.000 0.991 233 K CA -2.156 54.138 56.287 0.013 0.000 0.845 233 K CB 1.742 34.244 32.500 0.004 0.000 1.197 233 K HN 0.185 nan 8.250 nan 0.000 0.441 234 P HA -0.039 nan 4.420 nan 0.000 0.271 234 P C 0.757 178.120 177.300 0.104 0.000 1.233 234 P CA -0.201 62.937 63.100 0.063 0.000 0.789 234 P CB 0.517 32.251 31.700 0.056 0.000 0.951 235 V N 0.828 120.818 119.914 0.127 0.000 2.568 235 V HA -0.241 3.879 4.120 0.000 0.000 0.253 235 V C 1.346 177.660 176.094 0.366 0.000 1.072 235 V CA 2.056 64.455 62.300 0.165 0.000 1.084 235 V CB -1.095 30.741 31.823 0.021 0.000 0.676 235 V HN 0.595 nan 8.190 nan 0.000 0.469 236 D N -0.365 120.220 120.400 0.309 0.000 2.348 236 D HA -0.064 4.576 4.640 0.000 0.000 0.216 236 D C 1.480 177.812 176.300 0.052 0.000 0.970 236 D CA 0.584 54.775 54.000 0.317 0.000 0.889 236 D CB 0.036 40.950 40.800 0.189 0.000 0.912 236 D HN 0.527 nan 8.370 nan 0.000 0.524 237 E N -0.598 119.607 120.200 0.009 0.000 2.511 237 E HA 0.034 4.384 4.350 0.000 0.000 0.214 237 E C 0.473 176.956 176.600 -0.195 0.000 1.062 237 E CA -0.295 56.008 56.400 -0.162 0.000 1.213 237 E CB 0.090 29.744 29.700 -0.077 0.000 1.214 237 E HN 0.510 nan 8.360 nan 0.000 0.441 238 Y N -0.078 120.236 120.300 0.024 0.000 2.256 238 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 238 Y C 1.641 177.442 175.900 -0.165 0.000 1.155 238 Y CA 0.777 58.871 58.100 -0.009 0.000 1.203 238 Y CB -0.389 38.108 38.460 0.062 0.000 0.980 238 Y HN -0.115 nan 8.280 nan 0.000 0.530 239 K N 0.387 120.300 120.400 -0.812 0.000 2.209 239 K HA -0.130 4.190 4.320 0.000 0.000 0.204 239 K C 0.461 176.960 176.600 -0.168 0.000 1.048 239 K CA 1.470 57.360 56.287 -0.662 0.000 0.940 239 K CB -0.290 31.812 32.500 -0.664 0.000 0.729 239 K HN 0.649 nan 8.250 nan 0.000 0.451 240 D N -0.805 119.496 120.400 -0.165 0.000 2.670 240 D HA 0.051 4.691 4.640 0.000 0.000 0.255 240 D C -0.503 175.743 176.300 -0.090 0.000 1.286 240 D CA -0.325 53.611 54.000 -0.106 0.000 0.830 240 D CB -0.074 40.662 40.800 -0.107 0.000 1.065 240 D HN -0.025 nan 8.370 nan 0.000 0.486 241 c N 2.531 121.096 118.600 -0.059 0.000 2.796 241 c HA 0.204 4.774 4.570 0.000 0.000 0.365 241 c C -1.622 172.523 174.090 0.092 0.000 0.820 241 c CA -0.420 55.892 56.329 -0.027 0.000 1.096 241 c CB -0.946 41.571 42.510 0.012 0.000 1.478 241 c HN 0.626 nan 8.230 nan 0.000 0.635 242 H N 2.407 121.513 119.070 0.060 0.000 2.996 242 H HA 0.389 4.945 4.556 0.000 0.000 0.368 242 H C 0.021 175.432 175.328 0.137 0.000 1.185 242 H CA -0.873 55.251 56.048 0.128 0.000 1.160 242 H CB 0.811 30.656 29.762 0.139 0.000 1.820 242 H HN 0.328 nan 8.280 nan 0.000 0.547 243 L N 0.886 122.264 121.223 0.257 0.000 2.201 243 L HA 0.144 4.484 4.340 0.000 0.000 0.212 243 L C 1.003 177.983 176.870 0.184 0.000 1.105 243 L CA 1.609 56.559 54.840 0.182 0.000 0.775 243 L CB -0.275 41.905 42.059 0.201 0.000 0.913 243 L HN 0.819 nan 8.230 nan 0.000 0.440 244 A N -0.661 122.369 122.820 0.350 0.000 2.522 244 A HA 0.485 4.805 4.320 0.000 0.000 0.291 244 A C -1.615 176.156 177.584 0.311 0.000 1.039 244 A CA -0.769 51.452 52.037 0.307 0.000 0.643 244 A CB 0.849 19.947 19.000 0.164 0.000 1.310 244 A HN 0.106 nan 8.150 nan 0.000 0.436 245 Q N 0.476 120.375 119.800 0.166 0.000 2.316 245 Q HA 0.724 5.064 4.340 0.000 0.000 0.264 245 Q C -1.161 174.803 176.000 -0.060 0.000 0.987 245 Q CA -0.971 54.800 55.803 -0.053 0.000 0.852 245 Q CB 2.150 30.828 28.738 -0.099 0.000 1.287 245 Q HN 0.712 nan 8.270 nan 0.000 0.448 246 V N 1.615 121.384 119.914 -0.241 0.000 2.482 246 V HA 0.428 4.548 4.120 0.000 0.000 0.295 246 V C -2.581 173.317 176.094 -0.327 0.000 1.026 246 V CA -2.174 59.930 62.300 -0.326 0.000 0.856 246 V CB 1.538 32.974 31.823 -0.645 0.000 1.001 246 V HN 0.736 nan 8.190 nan 0.000 0.424 247 P HA 0.275 nan 4.420 nan 0.000 0.285 247 P C 0.851 177.988 177.300 -0.273 0.000 1.259 247 P CA -0.140 62.279 63.100 -1.134 0.000 0.794 247 P CB 1.550 32.556 31.700 -1.156 0.000 0.940 248 S N 2.956 118.612 115.700 -0.073 0.000 2.380 248 S HA -0.123 4.347 4.470 0.000 0.000 0.213 248 S C 0.509 175.223 174.600 0.189 0.000 1.037 248 S CA 0.941 59.184 58.200 0.071 0.000 1.034 248 S CB -1.066 62.102 63.200 -0.054 0.000 1.022 248 S HN 0.577 nan 8.310 nan 0.000 0.418 249 H N -0.354 118.799 119.070 0.138 0.000 2.622 249 H HA 0.567 5.123 4.556 0.000 0.000 0.363 249 H C -1.272 174.159 175.328 0.172 0.000 1.151 249 H CA -0.675 55.478 56.048 0.174 0.000 1.184 249 H CB 1.980 31.905 29.762 0.272 0.000 1.643 249 H HN 0.360 nan 8.280 nan 0.000 0.531 250 T N 3.205 117.777 114.554 0.031 0.000 2.991 250 T HA 0.165 4.515 4.350 0.000 0.000 0.303 250 T C -0.756 173.922 174.700 -0.036 0.000 1.015 250 T CA -0.587 61.510 62.100 -0.005 0.000 1.007 250 T CB 1.455 70.238 68.868 -0.142 0.000 1.034 250 T HN 0.228 nan 8.240 nan 0.000 0.446 251 V N 4.701 124.647 119.914 0.053 0.000 2.583 251 V HA 0.508 4.628 4.120 0.000 0.000 0.287 251 V C 0.540 176.601 176.094 -0.055 0.000 1.051 251 V CA -0.279 62.055 62.300 0.057 0.000 1.010 251 V CB 1.083 33.005 31.823 0.165 0.000 0.988 251 V HN 0.727 nan 8.190 nan 0.000 0.478 252 V N 2.401 122.249 119.914 -0.110 0.000 3.046 252 V HA 1.093 5.213 4.120 0.000 0.000 0.316 252 V C -0.170 175.844 176.094 -0.135 0.000 1.104 252 V CA -0.373 61.859 62.300 -0.113 0.000 1.006 252 V CB 1.780 33.546 31.823 -0.096 0.000 1.058 252 V HN 1.158 nan 8.190 nan 0.000 0.440 253 A N 2.214 124.976 122.820 -0.097 0.000 2.552 253 A HA 0.828 5.148 4.320 0.000 0.000 0.288 253 A C -0.277 177.269 177.584 -0.063 0.000 1.193 253 A CA -1.220 50.761 52.037 -0.094 0.000 0.713 253 A CB 1.349 20.309 19.000 -0.067 0.000 1.305 253 A HN 0.935 nan 8.150 nan 0.000 0.424 254 R N 0.058 120.525 120.500 -0.055 0.000 2.738 254 R HA 0.331 4.671 4.340 0.000 0.000 0.268 254 R C 0.898 177.185 176.300 -0.022 0.000 1.062 254 R CA 0.336 56.411 56.100 -0.040 0.000 1.158 254 R CB 0.535 30.811 30.300 -0.039 0.000 1.046 254 R HN 0.756 nan 8.270 nan 0.000 0.493 255 S N 1.201 116.893 115.700 -0.013 0.000 2.326 255 S HA -0.062 4.408 4.470 0.000 0.000 0.211 255 S C 0.710 175.310 174.600 -0.001 0.000 1.031 255 S CA 0.868 59.070 58.200 0.002 0.000 0.985 255 S CB -0.071 63.136 63.200 0.011 0.000 0.961 255 S HN 0.402 nan 8.310 nan 0.000 0.436 256 M N 0.740 120.337 119.600 -0.006 0.000 2.228 256 M HA 0.420 4.900 4.480 0.000 0.000 0.351 256 M C 1.314 177.608 176.300 -0.009 0.000 1.233 256 M CA 0.868 56.165 55.300 -0.005 0.000 1.129 256 M CB 0.553 33.148 32.600 -0.008 0.000 1.604 256 M HN 0.535 nan 8.290 nan 0.000 0.457 257 G N 1.814 110.612 108.800 -0.005 0.000 2.900 257 G HA2 -0.322 3.638 3.960 0.000 0.000 0.223 257 G HA3 -0.322 3.638 3.960 0.000 0.000 0.223 257 G C 1.127 176.024 174.900 -0.006 0.000 1.293 257 G CA 0.412 45.508 45.100 -0.007 0.000 0.792 257 G HN 1.430 nan 8.290 nan 0.000 0.527 258 G N 0.876 109.669 108.800 -0.011 0.000 3.347 258 G HA2 -0.439 3.521 3.960 0.000 0.000 0.382 258 G HA3 -0.439 3.521 3.960 0.000 0.000 0.382 258 G C 0.984 175.878 174.900 -0.009 0.000 2.033 258 G CA 2.696 47.789 45.100 -0.013 0.000 2.285 258 G HN 1.901 nan 8.290 nan 0.000 0.938 259 K N -0.626 119.780 120.400 0.011 0.000 3.425 259 K HA -0.169 4.151 4.320 0.000 0.000 0.288 259 K C 1.631 178.264 176.600 0.054 0.000 1.373 259 K CA 1.161 57.464 56.287 0.026 0.000 0.901 259 K CB -1.293 31.215 32.500 0.014 0.000 1.490 259 K HN 0.781 nan 8.250 nan 0.000 0.484 260 E N 1.456 121.689 120.200 0.055 0.000 2.187 260 E HA -0.264 4.086 4.350 0.000 0.000 0.199 260 E C 1.086 177.778 176.600 0.153 0.000 1.004 260 E CA 2.163 58.617 56.400 0.090 0.000 0.813 260 E CB -0.378 29.357 29.700 0.058 0.000 0.736 260 E HN 0.658 nan 8.360 nan 0.000 0.468 261 D N 1.422 121.897 120.400 0.125 0.000 2.084 261 D HA -0.178 4.462 4.640 0.000 0.000 0.194 261 D C 2.313 178.712 176.300 0.165 0.000 0.990 261 D CA 1.070 55.160 54.000 0.149 0.000 0.826 261 D CB -0.452 40.406 40.800 0.096 0.000 0.971 261 D HN 0.268 nan 8.370 nan 0.000 0.453 262 L N 0.461 121.753 121.223 0.116 0.000 2.162 262 L HA 0.085 4.425 4.340 0.000 0.000 0.205 262 L C 2.395 179.329 176.870 0.106 0.000 1.086 262 L CA 0.821 55.716 54.840 0.090 0.000 0.778 262 L CB -0.280 41.815 42.059 0.061 0.000 0.928 262 L HN -0.067 nan 8.230 nan 0.000 0.446 263 I N -1.044 119.610 120.570 0.140 0.000 2.113 263 I HA -0.348 3.822 4.170 0.000 0.000 0.238 263 I C 2.396 178.627 176.117 0.190 0.000 1.070 263 I CA 2.077 63.486 61.300 0.181 0.000 1.332 263 I CB -0.648 37.451 38.000 0.164 0.000 1.044 263 I HN 0.588 nan 8.210 nan 0.000 0.402 264 W N 2.398 123.733 121.300 0.059 0.000 2.304 264 W HA -0.313 4.347 4.660 0.001 0.000 0.315 264 W C 2.294 178.857 176.519 0.074 0.000 1.233 264 W CA 2.159 59.537 57.345 0.054 0.000 1.261 264 W CB -0.244 29.252 29.460 0.061 0.000 1.150 264 W HN 0.282 nan 8.180 nan 0.000 0.494 265 E N 0.637 120.734 120.200 -0.172 0.000 2.023 265 E HA -0.322 4.028 4.350 0.000 0.000 0.196 265 E C 2.352 178.828 176.600 -0.206 0.000 1.003 265 E CA 2.025 58.281 56.400 -0.241 0.000 0.809 265 E CB -0.683 28.993 29.700 -0.039 0.000 0.755 265 E HN 0.267 nan 8.360 nan 0.000 0.449 266 L N 0.972 122.152 121.223 -0.072 0.000 2.127 266 L HA -0.181 4.159 4.340 0.000 0.000 0.211 266 L C 2.030 178.890 176.870 -0.016 0.000 1.089 266 L CA 1.469 56.298 54.840 -0.018 0.000 0.757 266 L CB -0.256 41.835 42.059 0.053 0.000 0.899 266 L HN 0.209 nan 8.230 nan 0.000 0.434 267 L N -0.607 120.547 121.223 -0.116 0.000 1.993 267 L HA -0.158 4.183 4.340 0.000 0.000 0.206 267 L C 2.434 179.225 176.870 -0.131 0.000 1.074 267 L CA 1.510 56.234 54.840 -0.194 0.000 0.746 267 L CB -0.958 40.840 42.059 -0.436 0.000 0.896 267 L HN 0.350 nan 8.230 nan 0.000 0.435 268 N N -0.268 118.158 118.700 -0.457 0.000 2.137 268 N HA -0.239 4.501 4.740 0.000 0.000 0.190 268 N C 1.909 177.365 175.510 -0.090 0.000 1.017 268 N CA 1.360 54.193 53.050 -0.362 0.000 0.859 268 N CB -0.059 37.954 38.487 -0.789 0.000 1.002 268 N HN 0.204 nan 8.380 nan 0.000 0.428 269 Q N -0.029 119.731 119.800 -0.067 0.000 2.079 269 Q HA 0.032 4.372 4.340 0.000 0.000 0.200 269 Q C 1.880 178.038 176.000 0.263 0.000 0.974 269 Q CA 1.471 57.334 55.803 0.100 0.000 0.840 269 Q CB -0.553 28.224 28.738 0.065 0.000 0.898 269 Q HN 0.503 nan 8.270 nan 0.000 0.430 270 A N 1.213 124.177 122.820 0.239 0.000 1.969 270 A HA -0.232 4.088 4.320 0.000 0.000 0.218 270 A C 2.000 179.794 177.584 0.350 0.000 1.169 270 A CA 1.729 54.022 52.037 0.427 0.000 0.635 270 A CB -0.481 18.727 19.000 0.348 0.000 0.810 270 A HN 0.589 nan 8.150 nan 0.000 0.445 271 Q N -0.470 119.445 119.800 0.192 0.000 2.137 271 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 271 Q C 1.612 177.666 176.000 0.089 0.000 0.960 271 Q CA 1.356 57.220 55.803 0.103 0.000 0.847 271 Q CB -0.455 28.366 28.738 0.139 0.000 0.915 271 Q HN 0.698 nan 8.270 nan 0.000 0.448 272 E N 0.445 120.706 120.200 0.101 0.000 2.058 272 E HA -0.213 4.137 4.350 0.000 0.000 0.194 272 E C 1.806 178.360 176.600 -0.075 0.000 0.997 272 E CA 1.753 58.162 56.400 0.014 0.000 0.801 272 E CB -0.065 29.636 29.700 0.001 0.000 0.746 272 E HN 0.549 nan 8.360 nan 0.000 0.450 273 H N -0.978 118.032 119.070 -0.101 0.000 2.287 273 H HA 0.016 4.572 4.556 -0.000 0.000 0.309 273 H C 1.322 176.343 175.328 -0.511 0.000 1.059 273 H CA 1.295 57.109 56.048 -0.390 0.000 1.357 273 H CB -0.095 29.252 29.762 -0.692 0.000 1.409 273 H HN 0.092 nan 8.280 nan 0.000 0.515 274 F N 0.739 120.787 119.950 0.165 0.000 2.732 274 F HA 0.244 4.771 4.527 0.001 0.000 0.303 274 F C 1.743 177.474 175.800 -0.114 0.000 1.110 274 F CA 0.131 58.173 58.000 0.071 0.000 1.355 274 F CB -0.460 38.663 39.000 0.205 0.000 1.081 274 F HN 0.111 nan 8.300 nan 0.000 0.565 275 G N 0.033 108.827 108.800 -0.009 0.000 2.466 275 G HA2 -0.005 3.956 3.960 0.000 0.000 0.279 275 G HA3 -0.005 3.956 3.960 0.000 0.000 0.279 275 G C 0.161 175.021 174.900 -0.066 0.000 1.410 275 G CA -0.642 44.403 45.100 -0.092 0.000 1.065 275 G HN -0.102 nan 8.290 nan 0.000 0.547 276 K N 1.854 122.253 120.400 -0.001 0.000 2.036 276 K HA 0.007 4.327 4.320 0.000 0.000 0.246 276 K C -0.261 176.302 176.600 -0.063 0.000 1.148 276 K CA 0.616 56.884 56.287 -0.031 0.000 1.200 276 K CB -0.692 31.730 32.500 -0.129 0.000 0.964 276 K HN 0.525 nan 8.250 nan 0.000 0.364 277 D N 1.894 122.260 120.400 -0.057 0.000 2.737 277 D HA -0.157 4.483 4.640 0.000 0.000 0.243 277 D C 0.239 176.505 176.300 -0.056 0.000 1.109 277 D CA 0.493 54.460 54.000 -0.055 0.000 0.702 277 D CB -0.335 40.431 40.800 -0.056 0.000 1.068 277 D HN 0.437 nan 8.370 nan 0.000 0.432 278 K N -0.374 119.988 120.400 -0.064 0.000 2.399 278 K HA 0.208 4.528 4.320 0.000 0.000 0.204 278 K C 0.657 177.205 176.600 -0.087 0.000 1.023 278 K CA 0.188 56.425 56.287 -0.082 0.000 1.127 278 K CB 1.082 33.520 32.500 -0.102 0.000 0.856 278 K HN 0.383 nan 8.250 nan 0.000 0.514 279 S N -0.777 114.889 115.700 -0.057 0.000 2.625 279 S HA 0.214 4.684 4.470 0.000 0.000 0.268 279 S C -0.847 173.747 174.600 -0.011 0.000 1.075 279 S CA -0.492 57.688 58.200 -0.034 0.000 0.936 279 S CB 0.284 63.461 63.200 -0.039 0.000 1.190 279 S HN 0.060 nan 8.310 nan 0.000 0.474 280 K N 0.140 120.549 120.400 0.016 0.000 2.511 280 K HA 0.354 4.674 4.320 0.000 0.000 0.209 280 K C 0.760 177.398 176.600 0.064 0.000 1.301 280 K CA -0.005 56.296 56.287 0.023 0.000 0.967 280 K CB 0.230 32.741 32.500 0.019 0.000 1.109 280 K HN 0.534 nan 8.250 nan 0.000 0.561 281 E N 0.637 120.903 120.200 0.109 0.000 2.505 281 E HA 0.007 4.357 4.350 0.000 0.000 0.197 281 E C -0.716 176.082 176.600 0.330 0.000 1.111 281 E CA 0.376 56.898 56.400 0.202 0.000 0.887 281 E CB -0.009 29.818 29.700 0.211 0.000 0.913 281 E HN 0.088 nan 8.360 nan 0.000 0.517 282 F N -0.745 119.198 119.950 -0.013 0.000 2.985 282 F HA 0.178 4.705 4.527 -0.000 0.000 0.332 282 F C -2.222 173.531 175.800 -0.079 0.000 1.126 282 F CA -0.900 56.998 58.000 -0.170 0.000 0.884 282 F CB 0.874 39.319 39.000 -0.923 0.000 1.361 282 F HN -0.354 nan 8.300 nan 0.000 0.450 283 Q N 2.893 122.039 119.800 -1.089 0.000 2.331 283 Q HA 0.425 4.765 4.340 0.000 0.000 0.249 283 Q C -0.122 175.337 176.000 -0.901 0.000 0.913 283 Q CA -0.438 54.983 55.803 -0.637 0.000 0.874 283 Q CB 2.060 30.606 28.738 -0.320 0.000 1.384 283 Q HN 0.799 nan 8.270 nan 0.000 0.427 284 L N 1.667 122.491 121.223 -0.665 0.000 2.187 284 L HA -0.063 4.277 4.340 0.000 0.000 0.213 284 L C 0.088 176.529 176.870 -0.715 0.000 1.100 284 L CA 1.464 55.859 54.840 -0.742 0.000 0.765 284 L CB 0.088 41.570 42.059 -0.962 0.000 0.904 284 L HN 0.670 nan 8.230 nan 0.000 0.437 285 F N -0.902 118.947 119.950 -0.168 0.000 2.881 285 F HA 0.241 4.768 4.527 0.000 0.000 0.343 285 F C 0.404 176.136 175.800 -0.113 0.000 1.233 285 F CA -0.686 57.253 58.000 -0.102 0.000 1.262 285 F CB 0.064 38.984 39.000 -0.132 0.000 0.980 285 F HN -0.088 nan 8.300 nan 0.000 0.506 286 S N -1.164 114.498 115.700 -0.064 0.000 2.586 286 S HA 0.705 5.175 4.470 0.000 0.000 0.277 286 S C -1.006 173.515 174.600 -0.132 0.000 1.131 286 S CA -0.673 57.488 58.200 -0.065 0.000 0.848 286 S CB 1.871 65.037 63.200 -0.058 0.000 1.091 286 S HN 0.054 nan 8.310 nan 0.000 0.453 287 S N 1.582 117.248 115.700 -0.057 0.000 2.543 287 S HA 0.655 5.125 4.470 0.000 0.000 0.273 287 S C -2.503 172.100 174.600 0.005 0.000 1.152 287 S CA -1.115 57.089 58.200 0.007 0.000 0.910 287 S CB 1.849 65.100 63.200 0.085 0.000 1.105 287 S HN 0.637 nan 8.310 nan 0.000 0.465 288 P HA 0.026 nan 4.420 nan 0.000 0.239 288 P C 0.310 177.447 177.300 -0.272 0.000 1.184 288 P CA 0.805 63.802 63.100 -0.172 0.000 0.760 288 P CB -0.264 31.300 31.700 -0.226 0.000 0.884 289 H N -0.582 118.424 119.070 -0.105 0.000 2.548 289 H HA 0.421 4.977 4.556 0.000 0.000 0.265 289 H C 1.257 176.357 175.328 -0.380 0.000 0.969 289 H CA 0.899 56.823 56.048 -0.208 0.000 1.155 289 H CB 0.133 29.833 29.762 -0.104 0.000 1.394 289 H HN 0.229 nan 8.280 nan 0.000 0.570 290 G N -0.398 108.334 108.800 -0.113 0.000 2.321 290 G HA2 0.076 4.036 3.960 0.000 0.000 0.339 290 G HA3 0.076 4.036 3.960 0.000 0.000 0.339 290 G C -1.586 173.306 174.900 -0.013 0.000 1.518 290 G CA -1.292 43.748 45.100 -0.100 0.000 0.994 290 G HN 0.026 nan 8.290 nan 0.000 0.668 291 K N 0.847 121.250 120.400 0.005 0.000 2.249 291 K HA 0.523 4.843 4.320 0.000 0.000 0.280 291 K C 0.419 177.039 176.600 0.034 0.000 1.033 291 K CA 0.509 56.806 56.287 0.016 0.000 0.946 291 K CB 0.485 32.991 32.500 0.011 0.000 1.005 291 K HN 0.551 nan 8.250 nan 0.000 0.469 292 D N 1.583 122.005 120.400 0.037 0.000 2.945 292 D HA -0.211 4.429 4.640 0.000 0.000 0.225 292 D C -0.777 175.561 176.300 0.062 0.000 1.158 292 D CA 0.728 54.758 54.000 0.050 0.000 0.805 292 D CB -1.434 39.380 40.800 0.024 0.000 1.098 292 D HN 0.370 nan 8.370 nan 0.000 0.426 293 L N 0.485 121.734 121.223 0.043 0.000 2.361 293 L HA 0.239 4.579 4.340 0.000 0.000 0.278 293 L C 2.054 178.870 176.870 -0.090 0.000 1.113 293 L CA -0.246 54.603 54.840 0.016 0.000 0.849 293 L CB 0.355 42.426 42.059 0.021 0.000 1.155 293 L HN 0.148 nan 8.230 nan 0.000 0.452 294 L N 1.417 122.573 121.223 -0.113 0.000 3.246 294 L HA -0.330 4.010 4.340 0.000 0.000 0.368 294 L C -0.377 176.283 176.870 -0.351 0.000 3.893 294 L CA 1.350 55.941 54.840 -0.416 0.000 1.714 294 L CB -1.095 40.355 42.059 -1.014 0.000 3.108 294 L HN 0.396 nan 8.230 nan 0.000 0.819 295 F N 0.298 120.379 119.950 0.219 0.000 2.551 295 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 295 F C 0.389 176.336 175.800 0.246 0.000 1.089 295 F CA -1.139 57.077 58.000 0.361 0.000 0.915 295 F CB 1.185 40.491 39.000 0.511 0.000 1.186 295 F HN -0.172 nan 8.300 nan 0.000 0.456 296 K N 1.618 122.209 120.400 0.317 0.000 2.448 296 K HA 0.012 4.332 4.320 0.000 0.000 0.278 296 K C -0.027 176.617 176.600 0.074 0.000 1.009 296 K CA 0.024 56.374 56.287 0.104 0.000 0.995 296 K CB 0.620 33.142 32.500 0.036 0.000 0.917 296 K HN 0.558 nan 8.250 nan 0.000 0.481 297 D N 0.729 121.169 120.400 0.066 0.000 2.371 297 D HA -0.097 4.543 4.640 0.000 0.000 0.221 297 D C 1.487 177.786 176.300 -0.002 0.000 0.986 297 D CA 0.991 55.028 54.000 0.062 0.000 0.899 297 D CB 0.102 40.930 40.800 0.047 0.000 0.902 297 D HN 0.492 nan 8.370 nan 0.000 0.530 298 S N -0.426 115.278 115.700 0.007 0.000 2.501 298 S HA 0.249 4.719 4.470 0.000 0.000 0.220 298 S C 1.226 175.807 174.600 -0.031 0.000 0.997 298 S CA -0.196 58.043 58.200 0.064 0.000 0.919 298 S CB 0.067 63.332 63.200 0.109 0.000 0.778 298 S HN 0.193 nan 8.310 nan 0.000 0.523 299 A N 1.573 124.127 122.820 -0.445 0.000 2.498 299 A HA 0.335 4.655 4.320 0.000 0.000 0.239 299 A C 0.688 177.547 177.584 -1.208 0.000 1.068 299 A CA 0.019 51.249 52.037 -1.345 0.000 0.766 299 A CB -0.071 17.926 19.000 -1.671 0.000 1.003 299 A HN 0.481 nan 8.150 nan 0.000 0.497 300 H N 0.511 118.709 119.070 -1.454 0.000 2.654 300 H HA 0.384 4.941 4.556 0.001 0.000 0.264 300 H C 1.215 175.866 175.328 -1.128 0.000 0.954 300 H CA 0.597 55.990 56.048 -1.092 0.000 1.199 300 H CB 0.622 29.848 29.762 -0.894 0.000 1.446 300 H HN 1.064 nan 8.280 nan 0.000 0.516 301 G N -1.182 106.714 108.800 -1.507 0.000 2.367 301 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 301 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 301 G C -1.718 172.740 174.900 -0.737 0.000 1.271 301 G CA -0.879 43.764 45.100 -0.762 0.000 0.893 301 G HN -0.010 nan 8.290 nan 0.000 0.485 302 F N -0.185 120.071 119.950 0.510 0.000 2.577 302 F HA 0.827 5.354 4.527 -0.000 0.000 0.318 302 F C 0.024 176.229 175.800 0.674 0.000 1.065 302 F CA -1.022 57.316 58.000 0.564 0.000 0.929 302 F CB 2.277 41.562 39.000 0.475 0.000 1.237 302 F HN 0.237 nan 8.300 nan 0.000 0.468 303 L N 2.227 123.852 121.223 0.669 0.000 2.406 303 L HA 0.381 4.721 4.340 0.000 0.000 0.272 303 L C -0.225 176.620 176.870 -0.042 0.000 0.980 303 L CA -0.800 54.187 54.840 0.244 0.000 0.831 303 L CB 2.066 44.233 42.059 0.180 0.000 1.253 303 L HN 0.643 nan 8.230 nan 0.000 0.406 304 K N 1.944 121.951 120.400 -0.655 0.000 2.436 304 K HA 0.274 4.594 4.320 0.000 0.000 0.275 304 K C -0.235 176.219 176.600 -0.243 0.000 0.999 304 K CA -0.243 55.590 56.287 -0.757 0.000 0.980 304 K CB 1.134 32.906 32.500 -1.213 0.000 0.919 304 K HN 0.456 nan 8.250 nan 0.000 0.484 305 V N 1.634 121.490 119.914 -0.097 0.000 2.834 305 V HA 0.500 4.620 4.120 0.000 0.000 0.313 305 V C -2.451 173.659 176.094 0.028 0.000 1.060 305 V CA -2.440 59.901 62.300 0.069 0.000 0.989 305 V CB 0.982 32.940 31.823 0.225 0.000 1.041 305 V HN 0.727 nan 8.190 nan 0.000 0.459 306 P HA 0.130 nan 4.420 nan 0.000 0.257 306 P C -2.564 174.757 177.300 0.036 0.000 1.162 306 P CA 0.051 63.178 63.100 0.046 0.000 0.762 306 P CB -0.520 31.226 31.700 0.077 0.000 0.753 307 P HA 0.023 nan 4.420 nan 0.000 0.265 307 P C -0.190 177.126 177.300 0.027 0.000 1.187 307 P CA 0.205 63.309 63.100 0.007 0.000 0.766 307 P CB 0.359 32.059 31.700 -0.000 0.000 0.820 308 R N 1.060 121.578 120.500 0.031 0.000 2.711 308 R HA -0.198 4.142 4.340 0.000 0.000 0.253 308 R C -0.200 176.134 176.300 0.057 0.000 0.879 308 R CA 0.645 56.770 56.100 0.041 0.000 0.686 308 R CB -1.271 29.050 30.300 0.035 0.000 1.618 308 R HN 0.517 nan 8.270 nan 0.000 0.525 309 M N 2.111 121.757 119.600 0.075 0.000 2.267 309 M HA 0.237 4.717 4.480 0.000 0.000 0.289 309 M C -1.224 175.144 176.300 0.113 0.000 1.043 309 M CA -0.797 54.566 55.300 0.105 0.000 0.928 309 M CB 1.568 34.255 32.600 0.146 0.000 1.613 309 M HN 0.243 nan 8.290 nan 0.000 0.450 310 D N 3.616 124.083 120.400 0.111 0.000 2.277 310 D HA 0.570 5.210 4.640 0.000 0.000 0.250 310 D C 1.085 177.427 176.300 0.070 0.000 1.032 310 D CA -0.344 53.720 54.000 0.107 0.000 0.947 310 D CB 1.165 42.058 40.800 0.155 0.000 1.159 310 D HN 0.655 nan 8.370 nan 0.000 0.460 311 A N 1.124 123.942 122.820 -0.003 0.000 1.985 311 A HA -0.346 3.974 4.320 0.000 0.000 0.223 311 A C 1.818 179.349 177.584 -0.089 0.000 1.189 311 A CA 1.808 53.803 52.037 -0.069 0.000 0.658 311 A CB -0.783 18.118 19.000 -0.166 0.000 0.820 311 A HN 0.631 nan 8.150 nan 0.000 0.464 312 K N -0.689 119.577 120.400 -0.223 0.000 2.025 312 K HA -0.130 4.191 4.320 0.000 0.000 0.207 312 K C 2.194 178.811 176.600 0.027 0.000 1.049 312 K CA 1.656 57.884 56.287 -0.098 0.000 0.933 312 K CB -0.393 32.062 32.500 -0.075 0.000 0.714 312 K HN 0.788 nan 8.250 nan 0.000 0.438 313 M N -0.789 118.847 119.600 0.060 0.000 2.254 313 M HA -0.095 4.385 4.480 0.000 0.000 0.265 313 M C 2.068 178.425 176.300 0.096 0.000 1.066 313 M CA 1.539 56.886 55.300 0.078 0.000 1.123 313 M CB -0.860 31.785 32.600 0.076 0.000 1.388 313 M HN 0.026 nan 8.290 nan 0.000 0.425 314 Y N 2.027 122.350 120.300 0.038 0.000 2.133 314 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 314 Y C 2.191 178.170 175.900 0.133 0.000 1.134 314 Y CA 1.652 59.812 58.100 0.100 0.000 1.133 314 Y CB -0.139 38.370 38.460 0.082 0.000 0.987 314 Y HN 0.053 nan 8.280 nan 0.000 0.502 315 L N -0.278 121.072 121.223 0.212 0.000 2.005 315 L HA 0.147 4.487 4.340 0.000 0.000 0.207 315 L C 1.204 178.105 176.870 0.052 0.000 1.072 315 L CA 1.840 56.718 54.840 0.064 0.000 0.744 315 L CB -1.530 40.516 42.059 -0.022 0.000 0.895 315 L HN 0.441 nan 8.230 nan 0.000 0.433 316 G N -3.414 105.424 108.800 0.063 0.000 2.576 316 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 316 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 316 G C 0.075 175.020 174.900 0.075 0.000 1.242 316 G CA -0.087 45.061 45.100 0.079 0.000 0.819 316 G HN 0.236 nan 8.290 nan 0.000 0.655 317 Y N 1.153 121.475 120.300 0.037 0.000 2.030 317 Y HA -0.281 4.269 4.550 0.000 0.000 0.272 317 Y C 2.436 178.349 175.900 0.022 0.000 1.185 317 Y CA 3.217 61.330 58.100 0.022 0.000 1.120 317 Y CB -0.467 38.002 38.460 0.014 0.000 0.955 317 Y HN 0.797 nan 8.280 nan 0.000 0.495 318 E N -0.259 119.478 120.200 -0.772 0.000 2.033 318 E HA -0.282 4.068 4.350 0.000 0.000 0.199 318 E C 2.074 178.447 176.600 -0.378 0.000 1.011 318 E CA 1.982 57.959 56.400 -0.704 0.000 0.815 318 E CB -1.177 28.383 29.700 -0.233 0.000 0.755 318 E HN 0.687 nan 8.360 nan 0.000 0.451 319 Y N 1.393 121.541 120.300 -0.253 0.000 2.053 319 Y HA -0.308 4.242 4.550 0.000 0.000 0.277 319 Y C 2.308 178.035 175.900 -0.288 0.000 1.159 319 Y CA 1.751 59.732 58.100 -0.199 0.000 1.125 319 Y CB -0.497 37.892 38.460 -0.118 0.000 0.969 319 Y HN -0.108 nan 8.280 nan 0.000 0.492 320 V N -0.491 119.346 119.914 -0.128 0.000 2.380 320 V HA -0.393 3.727 4.120 0.000 0.000 0.251 320 V C 2.230 178.126 176.094 -0.331 0.000 1.063 320 V CA 2.440 64.551 62.300 -0.315 0.000 1.055 320 V CB -1.237 30.467 31.823 -0.198 0.000 0.657 320 V HN 0.526 nan 8.190 nan 0.000 0.455 321 T N 0.173 114.532 114.554 -0.325 0.000 2.746 321 T HA -0.134 4.216 4.350 0.000 0.000 0.267 321 T C 2.068 176.607 174.700 -0.269 0.000 1.039 321 T CA 1.609 63.548 62.100 -0.269 0.000 1.142 321 T CB -0.404 68.234 68.868 -0.384 0.000 0.866 321 T HN 0.596 nan 8.240 nan 0.000 0.444 322 A N 1.233 123.846 122.820 -0.345 0.000 1.845 322 A HA 0.014 4.334 4.320 0.000 0.000 0.215 322 A C 2.315 179.675 177.584 -0.373 0.000 1.195 322 A CA 1.235 53.062 52.037 -0.350 0.000 0.616 322 A CB -0.964 17.796 19.000 -0.401 0.000 0.832 322 A HN 0.488 nan 8.150 nan 0.000 0.443 323 I N -1.051 119.242 120.570 -0.462 0.000 2.208 323 I HA -0.296 3.874 4.170 0.000 0.000 0.245 323 I C 2.789 178.768 176.117 -0.230 0.000 1.097 323 I CA 1.415 62.496 61.300 -0.364 0.000 1.363 323 I CB -0.188 37.559 38.000 -0.422 0.000 1.051 323 I HN 0.344 nan 8.210 nan 0.000 0.413 324 R N 0.517 120.876 120.500 -0.236 0.000 2.088 324 R HA -0.210 4.130 4.340 0.000 0.000 0.232 324 R C 2.037 178.231 176.300 -0.176 0.000 1.136 324 R CA 2.481 58.510 56.100 -0.119 0.000 0.926 324 R CB -0.613 29.634 30.300 -0.090 0.000 0.837 324 R HN 0.504 nan 8.270 nan 0.000 0.429 325 N N 0.408 118.959 118.700 -0.249 0.000 2.036 325 N HA -0.206 4.534 4.740 0.000 0.000 0.195 325 N C 1.947 177.032 175.510 -0.708 0.000 1.037 325 N CA 1.442 54.231 53.050 -0.435 0.000 0.855 325 N CB -0.252 38.025 38.487 -0.351 0.000 1.033 325 N HN 0.123 nan 8.380 nan 0.000 0.423 326 L N 0.665 121.565 121.223 -0.538 0.000 2.013 326 L HA -0.234 4.106 4.340 0.000 0.000 0.212 326 L C 2.489 179.199 176.870 -0.266 0.000 1.073 326 L CA 1.461 56.050 54.840 -0.418 0.000 0.753 326 L CB -0.400 41.514 42.059 -0.243 0.000 0.890 326 L HN 0.253 nan 8.230 nan 0.000 0.432 327 R N 0.015 120.413 120.500 -0.169 0.000 2.052 327 R HA -0.092 4.248 4.340 0.000 0.000 0.224 327 R C 2.121 178.381 176.300 -0.067 0.000 1.165 327 R CA 1.325 57.384 56.100 -0.067 0.000 0.939 327 R CB -0.375 29.938 30.300 0.020 0.000 0.834 327 R HN 0.389 nan 8.270 nan 0.000 0.435 328 E N 0.117 120.281 120.200 -0.060 0.000 2.338 328 E HA -0.027 4.323 4.350 0.000 0.000 0.197 328 E C 0.923 177.495 176.600 -0.046 0.000 1.007 328 E CA 0.486 56.868 56.400 -0.029 0.000 0.849 328 E CB -0.038 29.662 29.700 0.000 0.000 0.774 328 E HN 0.580 nan 8.360 nan 0.000 0.506 329 G N 2.557 111.261 108.800 -0.161 0.000 2.361 329 G HA2 -0.332 3.628 3.960 0.000 0.000 0.294 329 G HA3 -0.332 3.628 3.960 0.000 0.000 0.294 329 G C 0.256 175.252 174.900 0.161 0.000 1.004 329 G CA 1.064 46.091 45.100 -0.123 0.000 0.870 329 G HN 0.361 nan 8.290 nan 0.000 0.510 330 T N -2.709 111.912 114.554 0.112 0.000 2.912 330 T HA 0.495 4.846 4.350 0.000 0.000 0.326 330 T C 0.176 174.952 174.700 0.127 0.000 1.080 330 T CA -0.622 61.555 62.100 0.127 0.000 1.000 330 T CB 1.077 69.988 68.868 0.071 0.000 1.008 330 T HN 0.378 nan 8.240 nan 0.000 0.473 331 c N 7.233 125.917 118.600 0.140 0.000 2.566 331 c HA 0.443 5.013 4.570 0.000 0.000 0.393 331 c C -0.488 173.634 174.090 0.053 0.000 1.309 331 c CA -0.992 55.391 56.329 0.089 0.000 1.801 331 c CB -0.579 41.951 42.510 0.033 0.000 2.493 331 c HN 0.767 nan 8.230 nan 0.000 0.575 332 P HA 0.160 nan 4.420 nan 0.000 0.273 332 P C -0.269 177.046 177.300 0.025 0.000 1.250 332 P CA 0.078 63.200 63.100 0.036 0.000 0.793 332 P CB 0.556 32.279 31.700 0.038 0.000 1.011 333 E N 0.277 120.490 120.200 0.021 0.000 2.314 333 E HA 0.516 4.866 4.350 0.000 0.000 0.262 333 E C -1.059 175.549 176.600 0.014 0.000 1.093 333 E CA -0.997 55.412 56.400 0.015 0.000 0.908 333 E CB 0.831 30.539 29.700 0.014 0.000 1.091 333 E HN 0.546 nan 8.360 nan 0.000 0.425 334 A N 2.263 125.089 122.820 0.010 0.000 2.435 334 A HA 0.590 4.910 4.320 0.000 0.000 0.304 334 A C -1.844 175.744 177.584 0.007 0.000 1.064 334 A CA -1.329 50.714 52.037 0.009 0.000 0.727 334 A CB 0.762 19.767 19.000 0.008 0.000 1.284 334 A HN 0.557 nan 8.150 nan 0.000 0.415 335 P HA -0.312 nan 4.420 nan 0.000 0.228 335 P C 1.104 178.406 177.300 0.004 0.000 0.810 335 P CA 2.495 65.598 63.100 0.005 0.000 1.088 335 P CB -0.840 30.863 31.700 0.004 0.000 0.687 336 T N 0.000 114.556 114.554 0.003 0.000 3.816 336 T HA 0.000 4.350 4.350 0.000 0.000 0.228 336 T CA 0.000 62.102 62.100 0.003 0.000 1.349 336 T CB 0.000 68.869 68.868 0.002 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658