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 1jx1_1_F DATA FIRST_RESID 5 DATA SEQUENCE ITAITVENLE YPAVVTSPVT GKSYFLGGAG ERGLXXXXXF IKFAAIGVYL DATA SEQUENCE EDIAVASLAA KWKGKSSEEL LETLDFYRDI ISGPFEKLIR GSKIRELSGP DATA SEQUENCE EYSRKVMENC VAHLKSVGTY GDAEAEAMQK FAEAFKPVNF PPGASVFYRQ DATA SEQUENCE SPDGILGLSF SPDTSIPEKE AALIENKAVS SAVLETMIGE HAVSPDLKRC DATA SEQUENCE LAARLPALLN E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.145 176.117 0.047 0.000 1.063 5 I CA 0.000 61.306 61.300 0.010 0.000 1.566 5 I CB 0.000 38.006 38.000 0.010 0.000 1.214 6 T N 4.194 118.780 114.554 0.052 0.000 2.918 6 T HA 0.979 5.327 4.350 -0.002 0.000 0.286 6 T C 0.215 174.963 174.700 0.081 0.000 1.026 6 T CA -0.219 61.917 62.100 0.061 0.000 1.031 6 T CB 1.716 70.609 68.868 0.043 0.000 1.046 6 T HN 0.971 nan 8.240 nan 0.000 0.479 7 A N 1.870 124.746 122.820 0.095 0.000 2.280 7 A HA 0.802 5.121 4.320 -0.002 0.000 0.268 7 A C -0.057 177.584 177.584 0.095 0.000 1.111 7 A CA -0.917 51.194 52.037 0.124 0.000 0.814 7 A CB -0.046 19.041 19.000 0.144 0.000 1.093 7 A HN 0.898 nan 8.150 nan 0.000 0.498 8 I N -1.141 119.500 120.570 0.118 0.000 2.934 8 I HA 0.462 4.631 4.170 -0.002 0.000 0.306 8 I C -0.718 175.468 176.117 0.116 0.000 1.110 8 I CA -0.497 60.842 61.300 0.066 0.000 1.019 8 I CB 2.803 40.788 38.000 -0.026 0.000 1.227 8 I HN 0.513 nan 8.210 nan 0.000 0.434 9 T N 2.962 117.561 114.554 0.074 0.000 2.949 9 T HA 0.356 4.705 4.350 -0.002 0.000 0.300 9 T C -0.699 174.037 174.700 0.060 0.000 0.988 9 T CA -0.385 61.778 62.100 0.105 0.000 0.993 9 T CB 1.781 70.702 68.868 0.089 0.000 0.984 9 T HN 0.179 nan 8.240 nan 0.000 0.442 10 V N 4.399 124.359 119.914 0.077 0.000 2.304 10 V HA 0.262 4.381 4.120 -0.002 0.000 0.269 10 V C 0.691 176.828 176.094 0.073 0.000 1.036 10 V CA -0.488 61.839 62.300 0.045 0.000 0.840 10 V CB 0.314 32.143 31.823 0.011 0.000 1.036 10 V HN 0.982 nan 8.190 nan 0.000 0.466 11 E N 5.253 125.487 120.200 0.058 0.000 2.160 11 E HA -0.256 4.093 4.350 -0.002 0.000 0.180 11 E C 0.414 177.047 176.600 0.055 0.000 1.452 11 E CA 0.611 57.044 56.400 0.054 0.000 0.683 11 E CB -0.762 28.970 29.700 0.053 0.000 1.072 11 E HN 0.927 nan 8.360 nan 0.000 0.332 12 N N -1.561 117.175 118.700 0.060 0.000 2.882 12 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 12 N C -0.542 175.012 175.510 0.072 0.000 1.079 12 N CA 1.115 54.200 53.050 0.058 0.000 0.800 12 N CB -1.130 37.380 38.487 0.040 0.000 1.124 12 N HN 0.368 nan 8.380 nan 0.000 0.557 13 L N 0.892 122.182 121.223 0.112 0.000 2.377 13 L HA 0.333 4.671 4.340 -0.002 0.000 0.270 13 L C 0.416 177.434 176.870 0.247 0.000 0.991 13 L CA -0.363 54.566 54.840 0.149 0.000 0.851 13 L CB 1.933 44.105 42.059 0.189 0.000 1.218 13 L HN 0.052 nan 8.230 nan 0.000 0.420 14 E N 2.607 122.911 120.200 0.173 0.000 2.227 14 E HA 0.238 4.587 4.350 -0.002 0.000 0.282 14 E C -1.511 175.223 176.600 0.224 0.000 1.015 14 E CA -0.615 55.919 56.400 0.223 0.000 0.823 14 E CB 0.954 30.732 29.700 0.129 0.000 1.081 14 E HN 0.347 nan 8.360 nan 0.000 0.396 15 Y N 5.392 125.768 120.300 0.126 0.000 2.721 15 Y HA 0.278 4.827 4.550 -0.002 0.000 0.328 15 Y C -2.100 173.946 175.900 0.244 0.000 1.003 15 Y CA -2.860 55.376 58.100 0.226 0.000 1.275 15 Y CB 0.624 39.201 38.460 0.195 0.000 1.097 15 Y HN 0.463 nan 8.280 nan 0.000 0.514 16 P HA -0.030 nan 4.420 nan 0.000 0.267 16 P C 0.707 178.211 177.300 0.340 0.000 1.201 16 P CA 0.364 63.618 63.100 0.256 0.000 0.775 16 P CB 0.989 32.791 31.700 0.169 0.000 0.854 17 A N 2.149 125.115 122.820 0.243 0.000 1.958 17 A HA -0.094 4.225 4.320 -0.002 0.000 0.221 17 A C 0.896 178.694 177.584 0.357 0.000 1.178 17 A CA 1.817 54.001 52.037 0.244 0.000 0.642 17 A CB -0.762 18.337 19.000 0.166 0.000 0.816 17 A HN 0.443 nan 8.150 nan 0.000 0.453 18 V N -1.099 119.012 119.914 0.328 0.000 2.876 18 V HA 0.578 4.697 4.120 -0.002 0.000 0.312 18 V C -0.601 175.627 176.094 0.224 0.000 1.085 18 V CA -0.186 62.315 62.300 0.335 0.000 0.945 18 V CB 1.934 33.894 31.823 0.229 0.000 1.017 18 V HN 0.689 nan 8.190 nan 0.000 0.428 19 V N 0.184 120.202 119.914 0.173 0.000 2.971 19 V HA 0.828 4.947 4.120 -0.002 0.000 0.309 19 V C -0.642 175.524 176.094 0.120 0.000 1.130 19 V CA -0.361 61.935 62.300 -0.007 0.000 0.964 19 V CB 2.015 33.597 31.823 -0.402 0.000 1.029 19 V HN 0.776 nan 8.190 nan 0.000 0.427 20 T N 2.164 116.747 114.554 0.049 0.000 2.856 20 T HA 0.644 4.993 4.350 -0.002 0.000 0.283 20 T C -0.505 174.219 174.700 0.039 0.000 1.008 20 T CA -0.159 61.992 62.100 0.085 0.000 0.997 20 T CB 1.590 70.477 68.868 0.033 0.000 0.992 20 T HN 1.199 nan 8.240 nan 0.000 0.454 21 S N 3.295 119.062 115.700 0.111 0.000 2.449 21 S HA 0.498 4.967 4.470 -0.002 0.000 0.310 21 S C -1.951 172.641 174.600 -0.013 0.000 1.096 21 S CA -1.766 56.447 58.200 0.021 0.000 1.095 21 S CB 1.288 64.566 63.200 0.130 0.000 1.007 21 S HN 0.408 nan 8.310 nan 0.000 0.474 22 P HA 0.021 nan 4.420 nan 0.000 0.222 22 P C 1.312 178.582 177.300 -0.049 0.000 1.153 22 P CA 0.344 63.410 63.100 -0.057 0.000 0.798 22 P CB 0.138 31.791 31.700 -0.079 0.000 0.796 23 V N -0.121 119.756 119.914 -0.062 0.000 2.427 23 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 23 V C 2.291 178.376 176.094 -0.015 0.000 1.051 23 V CA 2.630 64.900 62.300 -0.050 0.000 1.048 23 V CB -1.634 30.144 31.823 -0.074 0.000 0.666 23 V HN 0.314 nan 8.190 nan 0.000 0.456 24 T N -4.364 110.196 114.554 0.011 0.000 2.978 24 T HA 0.351 4.699 4.350 -0.002 0.000 0.248 24 T C 1.638 176.347 174.700 0.014 0.000 1.018 24 T CA 0.946 63.064 62.100 0.030 0.000 1.026 24 T CB 0.847 69.764 68.868 0.083 0.000 1.032 24 T HN 0.902 nan 8.240 nan 0.000 0.485 25 G N 1.952 110.760 108.800 0.014 0.000 2.162 25 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.260 25 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.260 25 G C 0.001 174.888 174.900 -0.022 0.000 0.976 25 G CA 0.457 45.556 45.100 -0.002 0.000 0.655 25 G HN 0.696 nan 8.290 nan 0.000 0.533 26 K N 0.171 120.547 120.400 -0.040 0.000 2.090 26 K HA 0.651 4.970 4.320 -0.002 0.000 0.250 26 K C -0.032 176.393 176.600 -0.291 0.000 1.004 26 K CA -0.238 55.932 56.287 -0.196 0.000 0.919 26 K CB 1.098 33.409 32.500 -0.315 0.000 1.045 26 K HN 0.112 nan 8.250 nan 0.000 0.471 27 S N 0.739 116.188 115.700 -0.418 0.000 2.500 27 S HA 0.510 4.979 4.470 -0.002 0.000 0.301 27 S C -1.438 172.971 174.600 -0.319 0.000 1.092 27 S CA -0.802 57.263 58.200 -0.225 0.000 1.030 27 S CB 0.450 63.626 63.200 -0.041 0.000 1.031 27 S HN 0.350 nan 8.310 nan 0.000 0.483 28 Y N 1.575 121.931 120.300 0.093 0.000 2.536 28 Y HA 0.731 5.280 4.550 -0.002 0.000 0.347 28 Y C -0.301 175.763 175.900 0.274 0.000 1.000 28 Y CA -1.821 56.349 58.100 0.116 0.000 1.051 28 Y CB 0.748 39.278 38.460 0.117 0.000 1.259 28 Y HN 0.692 nan 8.280 nan 0.000 0.468 29 F N -0.052 120.132 119.950 0.390 0.000 2.556 29 F HA 0.748 5.274 4.527 -0.002 0.000 0.327 29 F C -1.052 174.829 175.800 0.135 0.000 1.059 29 F CA -1.776 56.387 58.000 0.273 0.000 0.953 29 F CB 0.718 39.789 39.000 0.119 0.000 1.227 29 F HN 0.319 nan 8.300 nan 0.000 0.478 30 L N 2.845 124.174 121.223 0.178 0.000 2.418 30 L HA 0.454 4.793 4.340 -0.002 0.000 0.274 30 L C 0.896 177.756 176.870 -0.016 0.000 1.135 30 L CA 0.537 55.194 54.840 -0.303 0.000 0.870 30 L CB 0.695 42.657 42.059 -0.161 0.000 1.154 30 L HN 0.967 nan 8.230 nan 0.000 0.462 31 G N 3.074 111.753 108.800 -0.202 0.000 2.545 31 G HA2 0.481 4.440 3.960 -0.002 0.000 0.212 31 G HA3 0.481 4.440 3.960 -0.002 0.000 0.212 31 G C 0.444 175.334 174.900 -0.016 0.000 1.144 31 G CA 0.534 45.623 45.100 -0.018 0.000 0.813 31 G HN 1.085 nan 8.290 nan 0.000 0.531 32 G N -2.032 106.704 108.800 -0.107 0.000 2.377 32 G HA2 0.605 4.564 3.960 -0.002 0.000 0.297 32 G HA3 0.605 4.564 3.960 -0.002 0.000 0.297 32 G C -1.552 173.246 174.900 -0.169 0.000 1.547 32 G CA 0.175 45.221 45.100 -0.090 0.000 0.833 32 G HN 1.177 nan 8.290 nan 0.000 0.583 33 A N 0.112 122.817 122.820 -0.191 0.000 2.771 33 A HA 0.735 5.054 4.320 -0.002 0.000 0.301 33 A C 0.797 178.242 177.584 -0.232 0.000 1.194 33 A CA 0.889 52.728 52.037 -0.330 0.000 0.837 33 A CB 0.465 19.066 19.000 -0.665 0.000 1.438 33 A HN 2.028 nan 8.150 nan 0.000 0.436 34 G N 0.708 109.422 108.800 -0.144 0.000 2.670 34 G HA2 0.421 4.380 3.960 -0.002 0.000 0.215 34 G HA3 0.421 4.380 3.960 -0.002 0.000 0.215 34 G C 0.429 175.284 174.900 -0.075 0.000 1.359 34 G CA 1.099 46.152 45.100 -0.079 0.000 0.897 34 G HN 1.547 nan 8.290 nan 0.000 0.552 35 E N -1.905 118.266 120.200 -0.048 0.000 3.018 35 E HA 0.080 4.429 4.350 -0.002 0.000 0.322 35 E C -1.556 175.049 176.600 0.009 0.000 1.219 35 E CA -0.729 55.661 56.400 -0.017 0.000 1.212 35 E CB 0.194 29.904 29.700 0.018 0.000 1.066 35 E HN 0.327 nan 8.360 nan 0.000 0.432 36 R N 0.801 121.304 120.500 0.005 0.000 2.906 36 R HA 0.861 5.200 4.340 -0.002 0.000 0.258 36 R C 0.314 176.601 176.300 -0.022 0.000 1.156 36 R CA -0.240 55.839 56.100 -0.035 0.000 0.996 36 R CB 1.059 31.343 30.300 -0.026 0.000 1.259 36 R HN 0.865 nan 8.270 nan 0.000 0.462 37 G N -0.549 108.200 108.800 -0.085 0.000 3.594 37 G HA2 0.238 4.197 3.960 -0.002 0.000 0.107 37 G HA3 0.238 4.197 3.960 -0.002 0.000 0.107 37 G C -0.953 173.814 174.900 -0.222 0.000 1.307 37 G CA -0.148 44.947 45.100 -0.007 0.000 1.089 37 G HN 0.284 nan 8.290 nan 0.000 0.364 45 I N 4.927 125.537 120.570 0.068 0.000 2.428 45 I HA 0.261 4.430 4.170 -0.002 0.000 0.279 45 I C -0.278 175.953 176.117 0.189 0.000 1.040 45 I CA -0.740 60.648 61.300 0.147 0.000 1.171 45 I CB 1.214 39.324 38.000 0.182 0.000 1.312 45 I HN 0.356 nan 8.210 nan 0.000 0.470 46 K N 5.011 125.512 120.400 0.169 0.000 2.447 46 K HA 0.106 4.425 4.320 -0.002 0.000 0.281 46 K C -0.081 176.662 176.600 0.239 0.000 1.031 46 K CA 0.375 56.756 56.287 0.157 0.000 1.019 46 K CB 1.005 33.573 32.500 0.113 0.000 0.918 46 K HN 0.444 nan 8.250 nan 0.000 0.476 47 F N 0.874 120.802 119.950 -0.036 0.000 2.577 47 F HA 0.281 4.807 4.527 -0.002 0.000 0.276 47 F C 0.641 176.430 175.800 -0.018 0.000 1.032 47 F CA -0.029 57.960 58.000 -0.018 0.000 1.297 47 F CB 0.725 39.717 39.000 -0.014 0.000 1.061 47 F HN 0.590 nan 8.300 nan 0.000 0.680 48 A N -0.561 122.350 122.820 0.151 0.000 2.602 48 A HA 0.829 5.148 4.320 -0.002 0.000 0.290 48 A C -1.520 176.100 177.584 0.060 0.000 1.114 48 A CA -0.247 51.827 52.037 0.062 0.000 0.683 48 A CB 0.421 19.439 19.000 0.031 0.000 1.281 48 A HN 0.146 nan 8.150 nan 0.000 0.416 49 A N -0.096 122.761 122.820 0.062 0.000 2.325 49 A HA 0.781 5.100 4.320 -0.002 0.000 0.333 49 A C -0.943 176.703 177.584 0.104 0.000 1.155 49 A CA -0.352 51.736 52.037 0.085 0.000 0.814 49 A CB 0.730 19.851 19.000 0.202 0.000 1.206 49 A HN 1.648 nan 8.150 nan 0.000 0.482 50 I N 1.236 121.810 120.570 0.006 0.000 2.499 50 I HA 0.680 4.849 4.170 -0.002 0.000 0.288 50 I C 0.192 176.254 176.117 -0.091 0.000 1.048 50 I CA -0.032 61.293 61.300 0.042 0.000 1.062 50 I CB 1.809 39.831 38.000 0.037 0.000 1.238 50 I HN 0.740 nan 8.210 nan 0.000 0.426 51 G N 5.901 114.784 108.800 0.137 0.000 2.519 51 G HA2 0.669 4.628 3.960 -0.002 0.000 0.307 51 G HA3 0.669 4.628 3.960 -0.002 0.000 0.307 51 G C -1.881 173.128 174.900 0.181 0.000 1.266 51 G CA -0.631 44.538 45.100 0.116 0.000 0.970 51 G HN 0.418 nan 8.290 nan 0.000 0.481 52 V N 1.508 121.439 119.914 0.029 0.000 2.409 52 V HA 0.370 4.489 4.120 -0.002 0.000 0.290 52 V C -1.304 174.717 176.094 -0.121 0.000 1.017 52 V CA -0.748 61.567 62.300 0.025 0.000 0.841 52 V CB 0.797 32.611 31.823 -0.014 0.000 1.003 52 V HN 0.654 nan 8.190 nan 0.000 0.426 53 Y N 4.627 124.933 120.300 0.010 0.000 2.387 53 Y HA 0.697 5.246 4.550 -0.002 0.000 0.336 53 Y C 0.095 175.943 175.900 -0.087 0.000 1.067 53 Y CA -0.626 57.436 58.100 -0.063 0.000 1.114 53 Y CB 1.788 40.206 38.460 -0.070 0.000 1.208 53 Y HN 0.437 nan 8.280 nan 0.000 0.458 54 L N 2.300 123.381 121.223 -0.236 0.000 2.342 54 L HA 0.422 4.760 4.340 -0.002 0.000 0.271 54 L C -0.135 176.621 176.870 -0.189 0.000 1.008 54 L CA -1.102 53.578 54.840 -0.267 0.000 0.818 54 L CB 1.960 43.628 42.059 -0.651 0.000 1.296 54 L HN 0.600 nan 8.230 nan 0.000 0.427 55 E N 1.130 121.332 120.200 0.003 0.000 2.384 55 E HA -0.073 4.275 4.350 -0.002 0.000 0.266 55 E C 0.346 176.890 176.600 -0.095 0.000 1.012 55 E CA -0.364 55.949 56.400 -0.145 0.000 0.901 55 E CB 0.977 30.628 29.700 -0.081 0.000 0.967 55 E HN 0.673 nan 8.360 nan 0.000 0.435 56 D N 5.091 125.491 120.400 -0.001 0.000 2.191 56 D HA -0.309 4.330 4.640 -0.002 0.000 0.195 56 D C 1.715 178.068 176.300 0.088 0.000 1.003 56 D CA 2.219 56.319 54.000 0.167 0.000 0.867 56 D CB -0.770 40.089 40.800 0.098 0.000 0.926 56 D HN 0.692 nan 8.370 nan 0.000 0.450 57 I N -2.795 117.781 120.570 0.010 0.000 2.916 57 I HA 0.070 4.239 4.170 -0.002 0.000 0.267 57 I C 2.154 178.247 176.117 -0.041 0.000 1.263 57 I CA 0.907 62.216 61.300 0.015 0.000 1.471 57 I CB -0.536 37.495 38.000 0.051 0.000 1.089 57 I HN 0.032 nan 8.210 nan 0.000 0.468 58 A N 1.363 124.030 122.820 -0.256 0.000 2.076 58 A HA -0.065 4.253 4.320 -0.002 0.000 0.220 58 A C 2.345 179.791 177.584 -0.230 0.000 1.160 58 A CA 1.842 53.430 52.037 -0.748 0.000 0.653 58 A CB -0.820 17.273 19.000 -1.511 0.000 0.801 58 A HN 0.397 nan 8.150 nan 0.000 0.455 59 V N -0.499 119.394 119.914 -0.035 0.000 2.283 59 V HA -0.177 3.942 4.120 -0.002 0.000 0.243 59 V C 3.003 179.117 176.094 0.033 0.000 1.039 59 V CA 1.775 64.080 62.300 0.009 0.000 1.016 59 V CB -1.111 30.686 31.823 -0.043 0.000 0.650 59 V HN 0.578 nan 8.190 nan 0.000 0.449 60 A N -0.794 122.044 122.820 0.029 0.000 2.070 60 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 60 A C 2.503 180.132 177.584 0.074 0.000 1.159 60 A CA 2.070 54.133 52.037 0.043 0.000 0.656 60 A CB -0.515 18.507 19.000 0.038 0.000 0.800 60 A HN 0.488 nan 8.150 nan 0.000 0.453 61 S N -0.914 114.849 115.700 0.104 0.000 2.406 61 S HA 0.072 4.541 4.470 -0.002 0.000 0.224 61 S C 1.726 176.452 174.600 0.211 0.000 1.030 61 S CA 0.893 59.200 58.200 0.177 0.000 0.958 61 S CB -0.293 63.094 63.200 0.311 0.000 0.811 61 S HN 0.484 nan 8.310 nan 0.000 0.489 62 L N 1.138 122.500 121.223 0.231 0.000 2.375 62 L HA 0.252 4.590 4.340 -0.002 0.000 0.215 62 L C 2.753 179.799 176.870 0.294 0.000 1.108 62 L CA 0.588 55.655 54.840 0.379 0.000 0.830 62 L CB -0.565 41.766 42.059 0.454 0.000 0.959 62 L HN 0.356 nan 8.230 nan 0.000 0.457 63 A N 1.015 123.935 122.820 0.166 0.000 1.870 63 A HA -0.366 3.953 4.320 -0.002 0.000 0.219 63 A C 2.574 180.172 177.584 0.023 0.000 1.224 63 A CA 2.514 54.608 52.037 0.095 0.000 0.650 63 A CB -1.067 17.965 19.000 0.054 0.000 0.836 63 A HN 0.398 nan 8.150 nan 0.000 0.454 64 A N -0.801 122.011 122.820 -0.012 0.000 1.903 64 A HA -0.271 4.047 4.320 -0.002 0.000 0.219 64 A C 2.141 179.610 177.584 -0.191 0.000 1.191 64 A CA 2.299 54.291 52.037 -0.075 0.000 0.638 64 A CB -0.489 18.476 19.000 -0.059 0.000 0.823 64 A HN 0.632 nan 8.150 nan 0.000 0.451 65 K N -2.707 117.484 120.400 -0.350 0.000 2.262 65 K HA -0.014 4.305 4.320 -0.002 0.000 0.200 65 K C 1.067 177.051 176.600 -1.027 0.000 1.049 65 K CA 0.956 56.765 56.287 -0.796 0.000 0.979 65 K CB 0.017 31.833 32.500 -1.140 0.000 0.773 65 K HN 0.771 nan 8.250 nan 0.000 0.474 66 W N 1.601 122.938 121.300 0.062 0.000 3.008 66 W HA 0.262 4.921 4.660 -0.002 0.000 0.355 66 W C 0.092 176.596 176.519 -0.025 0.000 1.095 66 W CA -0.858 56.495 57.345 0.012 0.000 1.738 66 W CB 0.485 29.994 29.460 0.082 0.000 1.091 66 W HN -0.261 nan 8.180 nan 0.000 0.574 67 K N 1.236 121.684 120.400 0.081 0.000 2.416 67 K HA 0.311 4.630 4.320 -0.002 0.000 0.283 67 K C 1.062 177.674 176.600 0.019 0.000 1.037 67 K CA 0.972 57.285 56.287 0.044 0.000 0.995 67 K CB 0.296 32.801 32.500 0.007 0.000 0.938 67 K HN 0.186 nan 8.250 nan 0.000 0.475 68 G N 3.533 112.343 108.800 0.018 0.000 2.248 68 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.263 68 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.263 68 G C -0.691 174.214 174.900 0.008 0.000 1.082 68 G CA 0.047 45.149 45.100 0.004 0.000 0.863 68 G HN 0.567 nan 8.290 nan 0.000 0.495 69 K N 0.289 120.697 120.400 0.013 0.000 2.482 69 K HA 0.566 4.885 4.320 -0.002 0.000 0.251 69 K C 0.576 177.155 176.600 -0.036 0.000 0.936 69 K CA -0.177 56.113 56.287 0.005 0.000 0.791 69 K CB 1.896 34.431 32.500 0.057 0.000 1.213 69 K HN 0.521 nan 8.250 nan 0.000 0.428 70 S N 0.940 116.619 115.700 -0.034 0.000 2.576 70 S HA 0.005 4.473 4.470 -0.002 0.000 0.272 70 S C 0.922 175.476 174.600 -0.078 0.000 1.352 70 S CA -0.116 58.057 58.200 -0.044 0.000 1.021 70 S CB 1.124 64.307 63.200 -0.027 0.000 0.887 70 S HN 0.548 nan 8.310 nan 0.000 0.542 71 S N 1.723 117.382 115.700 -0.067 0.000 2.419 71 S HA -0.082 4.387 4.470 -0.002 0.000 0.233 71 S C 1.588 176.150 174.600 -0.063 0.000 1.016 71 S CA 1.526 59.679 58.200 -0.077 0.000 0.974 71 S CB -0.518 62.659 63.200 -0.039 0.000 0.786 71 S HN 0.820 nan 8.310 nan 0.000 0.492 72 E N 1.376 121.551 120.200 -0.042 0.000 2.051 72 E HA -0.067 4.282 4.350 -0.002 0.000 0.189 72 E C 2.009 178.594 176.600 -0.025 0.000 0.979 72 E CA 0.854 57.240 56.400 -0.023 0.000 0.803 72 E CB -0.263 29.430 29.700 -0.013 0.000 0.761 72 E HN 0.609 nan 8.360 nan 0.000 0.451 73 E N 0.714 120.893 120.200 -0.034 0.000 2.085 73 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 73 E C 1.907 178.471 176.600 -0.060 0.000 0.994 73 E CA 0.946 57.334 56.400 -0.020 0.000 0.801 73 E CB -0.097 29.601 29.700 -0.003 0.000 0.743 73 E HN 0.210 nan 8.360 nan 0.000 0.453 74 L N 0.465 121.581 121.223 -0.179 0.000 2.093 74 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 74 L C 2.650 179.446 176.870 -0.123 0.000 1.085 74 L CA 0.391 54.979 54.840 -0.420 0.000 0.755 74 L CB -0.351 41.195 42.059 -0.855 0.000 0.904 74 L HN 0.290 nan 8.230 nan 0.000 0.435 75 L N 0.631 121.862 121.223 0.014 0.000 2.265 75 L HA -0.186 4.153 4.340 -0.002 0.000 0.215 75 L C 2.206 179.171 176.870 0.159 0.000 1.117 75 L CA 1.722 56.663 54.840 0.167 0.000 0.782 75 L CB -0.421 41.681 42.059 0.073 0.000 0.914 75 L HN 0.432 nan 8.230 nan 0.000 0.441 76 E N -2.764 117.493 120.200 0.094 0.000 2.481 76 E HA 0.089 4.438 4.350 -0.002 0.000 0.198 76 E C -0.129 176.533 176.600 0.105 0.000 1.027 76 E CA 0.002 56.447 56.400 0.076 0.000 0.900 76 E CB -0.197 29.527 29.700 0.040 0.000 0.993 76 E HN 0.262 nan 8.360 nan 0.000 0.482 77 T N 2.097 116.730 114.554 0.131 0.000 2.891 77 T HA 0.263 4.612 4.350 -0.002 0.000 0.315 77 T C 1.058 175.884 174.700 0.210 0.000 1.054 77 T CA -0.368 61.813 62.100 0.135 0.000 0.958 77 T CB 0.786 69.701 68.868 0.079 0.000 1.008 77 T HN 0.151 nan 8.240 nan 0.000 0.521 78 L N 1.936 123.278 121.223 0.199 0.000 2.127 78 L HA -0.131 4.208 4.340 -0.002 0.000 0.211 78 L C 2.323 179.309 176.870 0.193 0.000 1.089 78 L CA 1.318 56.288 54.840 0.215 0.000 0.757 78 L CB -0.273 41.846 42.059 0.100 0.000 0.899 78 L HN 0.570 nan 8.230 nan 0.000 0.434 79 D N -0.413 120.104 120.400 0.195 0.000 2.218 79 D HA -0.246 4.392 4.640 -0.002 0.000 0.204 79 D C 1.973 178.388 176.300 0.192 0.000 0.976 79 D CA 0.745 54.895 54.000 0.251 0.000 0.853 79 D CB 0.034 41.067 40.800 0.389 0.000 0.939 79 D HN 0.293 nan 8.370 nan 0.000 0.481 80 F N -0.626 119.097 119.950 -0.379 0.000 2.163 80 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 80 F C 1.354 176.732 175.800 -0.705 0.000 1.094 80 F CA 1.107 58.447 58.000 -1.100 0.000 1.290 80 F CB -0.121 37.906 39.000 -1.621 0.000 1.017 80 F HN 0.007 nan 8.300 nan 0.000 0.483 81 Y N 0.370 120.476 120.300 -0.324 0.000 2.373 81 Y HA -0.062 4.487 4.550 -0.002 0.000 0.293 81 Y C 2.460 178.236 175.900 -0.207 0.000 1.129 81 Y CA 1.056 58.962 58.100 -0.323 0.000 1.226 81 Y CB -0.505 37.858 38.460 -0.162 0.000 1.000 81 Y HN -0.068 nan 8.280 nan 0.000 0.549 82 R N 0.070 120.559 120.500 -0.018 0.000 2.092 82 R HA -0.142 4.197 4.340 -0.002 0.000 0.231 82 R C 1.416 177.710 176.300 -0.008 0.000 1.119 82 R CA 1.511 57.621 56.100 0.015 0.000 0.970 82 R CB -0.344 29.998 30.300 0.069 0.000 0.864 82 R HN 0.370 nan 8.270 nan 0.000 0.440 83 D N 0.740 121.138 120.400 -0.004 0.000 2.178 83 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 83 D C 1.930 178.244 176.300 0.022 0.000 0.980 83 D CA 1.027 55.070 54.000 0.071 0.000 0.842 83 D CB -0.044 40.923 40.800 0.278 0.000 0.948 83 D HN 0.248 nan 8.370 nan 0.000 0.472 84 I N 0.588 121.082 120.570 -0.127 0.000 2.233 84 I HA -0.172 3.997 4.170 -0.002 0.000 0.243 84 I C 2.407 178.531 176.117 0.013 0.000 1.093 84 I CA 0.632 61.927 61.300 -0.009 0.000 1.380 84 I CB -0.107 37.738 38.000 -0.258 0.000 1.067 84 I HN -0.082 nan 8.210 nan 0.000 0.413 85 I N 0.159 120.704 120.570 -0.043 0.000 2.286 85 I HA -0.233 3.935 4.170 -0.002 0.000 0.248 85 I C 1.865 177.933 176.117 -0.081 0.000 1.115 85 I CA 1.368 62.645 61.300 -0.039 0.000 1.392 85 I CB -0.228 37.754 38.000 -0.031 0.000 1.065 85 I HN 0.119 nan 8.210 nan 0.000 0.418 86 S N 0.083 115.720 115.700 -0.105 0.000 2.539 86 S HA 0.225 4.693 4.470 -0.002 0.000 0.221 86 S C 0.981 175.414 174.600 -0.279 0.000 0.987 86 S CA -0.174 57.944 58.200 -0.137 0.000 0.929 86 S CB 0.313 63.478 63.200 -0.058 0.000 0.832 86 S HN 0.476 nan 8.310 nan 0.000 0.492 87 G N 3.892 112.404 108.800 -0.479 0.000 2.474 87 G HA2 0.155 4.114 3.960 -0.002 0.000 0.233 87 G HA3 0.155 4.114 3.960 -0.002 0.000 0.233 87 G C -2.251 171.931 174.900 -1.197 0.000 1.278 87 G CA -0.778 43.761 45.100 -0.933 0.000 0.861 87 G HN 0.105 nan 8.290 nan 0.000 0.567 88 P HA 0.185 nan 4.420 nan 0.000 0.235 88 P C -0.977 176.276 177.300 -0.078 0.000 1.765 88 P CA 0.214 63.167 63.100 -0.245 0.000 1.034 88 P CB -0.950 30.742 31.700 -0.014 0.000 1.984 89 F N -2.832 117.141 119.950 0.038 0.000 2.799 89 F HA 0.478 5.004 4.527 -0.002 0.000 0.316 89 F C -0.826 175.007 175.800 0.054 0.000 1.155 89 F CA -1.705 56.316 58.000 0.036 0.000 0.916 89 F CB 0.703 39.725 39.000 0.036 0.000 1.294 89 F HN -0.188 nan 8.300 nan 0.000 0.447 90 E N 1.049 121.452 120.200 0.338 0.000 2.331 90 E HA 0.501 4.850 4.350 -0.002 0.000 0.272 90 E C -1.384 175.477 176.600 0.436 0.000 1.036 90 E CA -0.668 55.923 56.400 0.317 0.000 0.864 90 E CB 1.029 30.916 29.700 0.313 0.000 1.035 90 E HN 0.559 nan 8.360 nan 0.000 0.408 91 K N 2.809 123.407 120.400 0.329 0.000 2.345 91 K HA 0.404 4.723 4.320 -0.002 0.000 0.255 91 K C -1.308 175.418 176.600 0.211 0.000 0.934 91 K CA -0.687 55.768 56.287 0.281 0.000 0.801 91 K CB 1.599 34.222 32.500 0.204 0.000 1.137 91 K HN 0.215 nan 8.250 nan 0.000 0.424 92 L N 4.104 125.408 121.223 0.135 0.000 2.305 92 L HA 0.547 4.886 4.340 -0.002 0.000 0.284 92 L C -1.550 175.438 176.870 0.197 0.000 1.013 92 L CA -0.613 54.258 54.840 0.051 0.000 0.819 92 L CB 0.858 42.693 42.059 -0.375 0.000 1.227 92 L HN 0.559 nan 8.230 nan 0.000 0.417 93 I N 5.369 126.098 120.570 0.266 0.000 2.330 93 I HA 0.500 4.669 4.170 -0.002 0.000 0.289 93 I C -0.059 176.204 176.117 0.243 0.000 1.001 93 I CA -0.194 61.285 61.300 0.299 0.000 1.193 93 I CB 1.141 39.341 38.000 0.334 0.000 1.345 93 I HN 0.480 nan 8.210 nan 0.000 0.461 94 R N 4.727 125.314 120.500 0.144 0.000 2.387 94 R HA 0.738 5.077 4.340 -0.002 0.000 0.314 94 R C -0.630 175.649 176.300 -0.034 0.000 0.958 94 R CA -0.566 55.386 56.100 -0.248 0.000 0.846 94 R CB 1.696 31.753 30.300 -0.404 0.000 1.147 94 R HN 0.817 nan 8.270 nan 0.000 0.447 95 G N 1.783 110.470 108.800 -0.188 0.000 2.557 95 G HA2 0.421 4.380 3.960 -0.002 0.000 0.310 95 G HA3 0.421 4.380 3.960 -0.002 0.000 0.310 95 G C -1.144 173.604 174.900 -0.253 0.000 1.328 95 G CA -0.243 44.806 45.100 -0.085 0.000 0.945 95 G HN 0.506 nan 8.290 nan 0.000 0.494 96 S N 1.172 116.797 115.700 -0.125 0.000 2.482 96 S HA 0.543 5.012 4.470 -0.002 0.000 0.303 96 S C -0.235 174.293 174.600 -0.120 0.000 1.091 96 S CA -0.804 57.311 58.200 -0.142 0.000 1.057 96 S CB 1.945 65.106 63.200 -0.065 0.000 1.031 96 S HN 0.467 nan 8.310 nan 0.000 0.485 97 K N 1.552 121.866 120.400 -0.143 0.000 2.185 97 K HA 0.444 4.763 4.320 -0.002 0.000 0.271 97 K C 0.460 177.025 176.600 -0.058 0.000 1.013 97 K CA -0.079 56.143 56.287 -0.108 0.000 0.943 97 K CB 0.344 32.787 32.500 -0.095 0.000 0.998 97 K HN 0.528 nan 8.250 nan 0.000 0.468 98 I N 0.962 121.489 120.570 -0.072 0.000 4.139 98 I HA 0.112 4.281 4.170 -0.002 0.000 0.320 98 I C 0.005 176.035 176.117 -0.144 0.000 1.290 98 I CA 0.016 61.274 61.300 -0.070 0.000 1.253 98 I CB 0.459 38.436 38.000 -0.038 0.000 1.122 98 I HN 0.210 nan 8.210 nan 0.000 0.421 99 R N 1.893 122.248 120.500 -0.242 0.000 2.514 99 R HA 0.287 4.626 4.340 -0.002 0.000 0.296 99 R C -0.678 175.469 176.300 -0.255 0.000 1.012 99 R CA -0.612 55.271 56.100 -0.362 0.000 0.897 99 R CB 1.480 31.289 30.300 -0.818 0.000 1.184 99 R HN 0.072 nan 8.270 nan 0.000 0.440 100 E N 2.988 123.108 120.200 -0.134 0.000 2.653 100 E HA -0.041 4.308 4.350 -0.002 0.000 0.264 100 E C -0.787 175.828 176.600 0.026 0.000 0.949 100 E CA 0.700 57.083 56.400 -0.027 0.000 0.953 100 E CB 0.494 30.186 29.700 -0.013 0.000 0.925 100 E HN 0.325 nan 8.360 nan 0.000 0.475 101 L N 3.560 124.863 121.223 0.133 0.000 2.493 101 L HA 0.208 4.547 4.340 -0.002 0.000 0.265 101 L C -0.001 177.040 176.870 0.285 0.000 0.954 101 L CA -0.834 54.138 54.840 0.220 0.000 0.844 101 L CB 2.040 44.263 42.059 0.273 0.000 1.302 101 L HN 0.622 nan 8.230 nan 0.000 0.405 102 S N 1.184 117.011 115.700 0.211 0.000 2.606 102 S HA 0.238 4.707 4.470 -0.002 0.000 0.257 102 S C 1.255 176.033 174.600 0.296 0.000 1.327 102 S CA 0.149 58.448 58.200 0.164 0.000 0.984 102 S CB 1.358 64.615 63.200 0.095 0.000 0.941 102 S HN 0.788 nan 8.310 nan 0.000 0.576 103 G N 1.032 109.950 108.800 0.195 0.000 2.459 103 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.217 103 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.217 103 G C -1.062 174.039 174.900 0.336 0.000 1.183 103 G CA 0.814 46.129 45.100 0.359 0.000 0.776 103 G HN 0.655 nan 8.290 nan 0.000 0.552 104 P HA 0.000 nan 4.420 nan 0.000 0.217 104 P C 1.603 178.954 177.300 0.085 0.000 1.150 104 P CA 1.252 64.422 63.100 0.117 0.000 0.832 104 P CB 0.025 31.778 31.700 0.089 0.000 0.787 105 E N -1.760 118.517 120.200 0.127 0.000 2.077 105 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 105 E C 1.974 178.645 176.600 0.118 0.000 0.989 105 E CA 1.062 57.530 56.400 0.114 0.000 0.800 105 E CB -0.667 29.126 29.700 0.155 0.000 0.746 105 E HN 0.289 nan 8.360 nan 0.000 0.452 106 Y N 1.825 122.169 120.300 0.073 0.000 2.109 106 Y HA -0.223 4.326 4.550 -0.002 0.000 0.285 106 Y C 2.586 178.432 175.900 -0.091 0.000 1.131 106 Y CA 1.700 59.812 58.100 0.019 0.000 1.121 106 Y CB -0.622 37.869 38.460 0.051 0.000 0.987 106 Y HN 0.026 nan 8.280 nan 0.000 0.495 107 S N 0.452 115.906 115.700 -0.411 0.000 2.442 107 S HA -0.229 4.240 4.470 -0.002 0.000 0.236 107 S C 2.061 176.473 174.600 -0.314 0.000 1.007 107 S CA 0.970 58.805 58.200 -0.610 0.000 0.965 107 S CB -0.607 62.157 63.200 -0.727 0.000 0.773 107 S HN 0.486 nan 8.310 nan 0.000 0.504 108 R N 2.414 122.797 120.500 -0.194 0.000 2.171 108 R HA -0.163 4.176 4.340 -0.002 0.000 0.232 108 R C 2.258 178.457 176.300 -0.169 0.000 1.116 108 R CA 2.488 58.511 56.100 -0.127 0.000 0.901 108 R CB -0.921 29.330 30.300 -0.082 0.000 0.850 108 R HN 0.523 nan 8.270 nan 0.000 0.431 109 K N -0.650 119.629 120.400 -0.202 0.000 2.148 109 K HA -0.048 4.270 4.320 -0.002 0.000 0.204 109 K C 1.860 178.315 176.600 -0.241 0.000 1.050 109 K CA 1.344 57.511 56.287 -0.200 0.000 0.942 109 K CB 0.086 32.473 32.500 -0.187 0.000 0.724 109 K HN 0.166 nan 8.250 nan 0.000 0.446 110 V N 1.415 121.129 119.914 -0.335 0.000 2.490 110 V HA -0.268 3.850 4.120 -0.002 0.000 0.250 110 V C 2.236 178.143 176.094 -0.311 0.000 1.061 110 V CA 1.721 63.822 62.300 -0.332 0.000 1.064 110 V CB -0.371 31.206 31.823 -0.409 0.000 0.670 110 V HN 0.396 nan 8.190 nan 0.000 0.461 111 M N -0.905 118.521 119.600 -0.291 0.000 2.287 111 M HA -0.068 4.410 4.480 -0.002 0.000 0.266 111 M C 2.206 178.369 176.300 -0.228 0.000 1.079 111 M CA 1.335 56.447 55.300 -0.313 0.000 1.146 111 M CB -0.410 32.071 32.600 -0.198 0.000 1.374 111 M HN 0.294 nan 8.290 nan 0.000 0.435 112 E N 0.841 120.932 120.200 -0.182 0.000 2.085 112 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 112 E C 1.716 178.214 176.600 -0.169 0.000 0.994 112 E CA 1.156 57.462 56.400 -0.157 0.000 0.801 112 E CB -0.103 29.518 29.700 -0.133 0.000 0.743 112 E HN 0.441 nan 8.360 nan 0.000 0.453 113 N N 0.118 118.715 118.700 -0.171 0.000 2.244 113 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 113 N C 1.739 177.166 175.510 -0.137 0.000 1.016 113 N CA 0.828 53.789 53.050 -0.148 0.000 0.866 113 N CB -0.437 37.959 38.487 -0.150 0.000 0.980 113 N HN 0.221 nan 8.380 nan 0.000 0.430 114 C N 0.043 119.233 119.300 -0.183 0.000 2.457 114 C HA 0.036 4.494 4.460 -0.002 0.000 0.278 114 C C 2.799 177.698 174.990 -0.152 0.000 1.309 114 C CA 0.168 59.093 59.018 -0.154 0.000 1.735 114 C CB -0.754 26.832 27.740 -0.256 0.000 1.992 114 C HN 0.213 nan 8.230 nan 0.000 0.493 115 V N 1.416 121.185 119.914 -0.242 0.000 2.427 115 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 115 V C 2.681 178.517 176.094 -0.430 0.000 1.051 115 V CA 2.029 64.058 62.300 -0.450 0.000 1.048 115 V CB -1.344 30.212 31.823 -0.444 0.000 0.666 115 V HN 0.566 nan 8.190 nan 0.000 0.456 116 A N 0.244 122.910 122.820 -0.257 0.000 1.858 116 A HA -0.305 4.014 4.320 -0.002 0.000 0.216 116 A C 2.174 179.665 177.584 -0.155 0.000 1.190 116 A CA 2.418 54.336 52.037 -0.197 0.000 0.617 116 A CB -0.891 18.025 19.000 -0.139 0.000 0.827 116 A HN 0.741 nan 8.150 nan 0.000 0.443 117 H N -0.015 118.955 119.070 -0.167 0.000 2.290 117 H HA -0.050 4.505 4.556 -0.002 0.000 0.298 117 H C 1.744 177.015 175.328 -0.094 0.000 1.087 117 H CA 2.050 58.032 56.048 -0.110 0.000 1.291 117 H CB -0.463 29.251 29.762 -0.080 0.000 1.369 117 H HN 0.326 nan 8.280 nan 0.000 0.492 118 L N 0.138 121.153 121.223 -0.348 0.000 2.043 118 L HA -0.222 4.116 4.340 -0.002 0.000 0.212 118 L C 2.645 179.387 176.870 -0.215 0.000 1.075 118 L CA 1.845 56.514 54.840 -0.286 0.000 0.752 118 L CB -0.396 41.641 42.059 -0.036 0.000 0.891 118 L HN 0.337 nan 8.230 nan 0.000 0.432 119 K N -0.693 119.553 120.400 -0.257 0.000 2.002 119 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 119 K C 2.171 178.686 176.600 -0.142 0.000 1.048 119 K CA 1.505 57.689 56.287 -0.171 0.000 0.930 119 K CB -0.265 32.098 32.500 -0.227 0.000 0.714 119 K HN 0.034 nan 8.250 nan 0.000 0.438 120 S N 0.601 116.193 115.700 -0.179 0.000 2.571 120 S HA -0.074 4.395 4.470 -0.002 0.000 0.245 120 S C 1.465 175.987 174.600 -0.130 0.000 0.976 120 S CA 1.125 59.236 58.200 -0.148 0.000 0.954 120 S CB -0.078 63.028 63.200 -0.157 0.000 0.756 120 S HN 0.306 nan 8.310 nan 0.000 0.535 121 V N -3.977 115.834 119.914 -0.172 0.000 3.502 121 V HA 0.600 4.719 4.120 -0.002 0.000 0.288 121 V C 1.105 177.154 176.094 -0.074 0.000 1.461 121 V CA 0.359 62.582 62.300 -0.130 0.000 1.029 121 V CB -0.315 31.375 31.823 -0.222 0.000 0.843 121 V HN 0.325 nan 8.190 nan 0.000 0.438 122 G N 1.825 110.589 108.800 -0.060 0.000 2.136 122 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 122 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 122 G C 0.482 175.381 174.900 -0.002 0.000 0.989 122 G CA 0.739 45.827 45.100 -0.019 0.000 0.682 122 G HN 1.405 nan 8.290 nan 0.000 0.522 123 T N -3.171 111.381 114.554 -0.004 0.000 3.268 123 T HA 0.513 4.862 4.350 -0.002 0.000 0.258 123 T C -0.239 174.522 174.700 0.102 0.000 0.966 123 T CA -0.581 61.532 62.100 0.022 0.000 0.952 123 T CB 0.277 69.145 68.868 -0.001 0.000 1.132 123 T HN 0.589 nan 8.240 nan 0.000 0.536 124 Y N 1.538 121.804 120.300 -0.058 0.000 2.837 124 Y HA 0.651 5.200 4.550 -0.002 0.000 0.356 124 Y C 0.571 176.452 175.900 -0.031 0.000 1.035 124 Y CA -1.426 56.646 58.100 -0.047 0.000 1.165 124 Y CB 0.370 38.795 38.460 -0.058 0.000 1.147 124 Y HN 0.479 nan 8.280 nan 0.000 0.628 125 G N 1.418 110.080 108.800 -0.230 0.000 2.606 125 G HA2 0.109 4.068 3.960 -0.002 0.000 0.262 125 G HA3 0.109 4.068 3.960 -0.002 0.000 0.262 125 G C 0.012 174.721 174.900 -0.318 0.000 1.394 125 G CA -0.468 44.508 45.100 -0.206 0.000 1.044 125 G HN 0.368 nan 8.290 nan 0.000 0.553 126 D N -0.530 119.755 120.400 -0.192 0.000 2.312 126 D HA 0.101 4.740 4.640 -0.002 0.000 0.211 126 D C 2.361 178.572 176.300 -0.148 0.000 0.964 126 D CA 1.107 55.005 54.000 -0.170 0.000 0.877 126 D CB 0.188 40.931 40.800 -0.095 0.000 0.924 126 D HN 0.323 nan 8.370 nan 0.000 0.515 127 A N 0.630 123.373 122.820 -0.129 0.000 1.855 127 A HA -0.093 4.226 4.320 -0.002 0.000 0.213 127 A C 1.965 179.494 177.584 -0.092 0.000 1.195 127 A CA 0.908 52.898 52.037 -0.079 0.000 0.610 127 A CB -0.364 18.608 19.000 -0.047 0.000 0.837 127 A HN -0.004 nan 8.150 nan 0.000 0.444 128 E N 0.538 120.651 120.200 -0.146 0.000 2.209 128 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 128 E C 2.038 178.543 176.600 -0.159 0.000 0.993 128 E CA 1.277 57.611 56.400 -0.109 0.000 0.819 128 E CB -0.444 29.213 29.700 -0.073 0.000 0.745 128 E HN 0.588 nan 8.360 nan 0.000 0.477 129 A N 0.886 123.468 122.820 -0.397 0.000 1.854 129 A HA -0.171 4.148 4.320 -0.002 0.000 0.214 129 A C 1.951 179.509 177.584 -0.044 0.000 1.192 129 A CA 1.395 53.264 52.037 -0.279 0.000 0.611 129 A CB -0.364 18.416 19.000 -0.367 0.000 0.832 129 A HN 0.188 nan 8.150 nan 0.000 0.442 130 E N -0.131 120.040 120.200 -0.048 0.000 2.208 130 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 130 E C 2.178 178.814 176.600 0.061 0.000 0.988 130 E CA 0.673 57.082 56.400 0.014 0.000 0.828 130 E CB -0.226 29.474 29.700 0.001 0.000 0.763 130 E HN 0.607 nan 8.360 nan 0.000 0.478 131 A N 1.170 124.024 122.820 0.056 0.000 1.898 131 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 131 A C 2.092 179.787 177.584 0.185 0.000 1.181 131 A CA 1.124 53.228 52.037 0.111 0.000 0.620 131 A CB -0.200 18.856 19.000 0.092 0.000 0.819 131 A HN 0.107 nan 8.150 nan 0.000 0.442 132 M N -0.976 118.719 119.600 0.160 0.000 2.296 132 M HA -0.082 4.397 4.480 -0.002 0.000 0.265 132 M C 2.124 178.572 176.300 0.247 0.000 1.064 132 M CA 1.454 56.869 55.300 0.191 0.000 1.109 132 M CB -1.056 31.631 32.600 0.145 0.000 1.396 132 M HN 0.562 nan 8.290 nan 0.000 0.430 133 Q N 0.758 120.668 119.800 0.182 0.000 2.123 133 Q HA -0.104 4.235 4.340 -0.002 0.000 0.199 133 Q C 1.941 178.061 176.000 0.199 0.000 0.966 133 Q CA 1.625 57.529 55.803 0.168 0.000 0.845 133 Q CB -0.197 28.606 28.738 0.108 0.000 0.907 133 Q HN 0.463 nan 8.270 nan 0.000 0.439 134 K N -1.114 119.405 120.400 0.198 0.000 2.217 134 K HA -0.113 4.206 4.320 -0.002 0.000 0.202 134 K C 1.832 178.586 176.600 0.257 0.000 1.051 134 K CA 0.816 57.214 56.287 0.185 0.000 0.952 134 K CB -0.231 32.359 32.500 0.149 0.000 0.736 134 K HN 0.272 nan 8.250 nan 0.000 0.453 135 F N 1.134 121.200 119.950 0.193 0.000 2.060 135 F HA -0.134 4.392 4.527 -0.001 0.000 0.295 135 F C 2.056 178.097 175.800 0.401 0.000 1.120 135 F CA 1.726 59.902 58.000 0.294 0.000 1.205 135 F CB -0.393 38.769 39.000 0.271 0.000 0.986 135 F HN 0.048 nan 8.300 nan 0.000 0.470 136 A N -0.447 122.734 122.820 0.602 0.000 2.019 136 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 136 A C 1.955 179.725 177.584 0.311 0.000 1.164 136 A CA 1.845 54.151 52.037 0.449 0.000 0.644 136 A CB -0.827 18.356 19.000 0.304 0.000 0.805 136 A HN 0.492 nan 8.150 nan 0.000 0.449 137 E N -0.034 120.306 120.200 0.233 0.000 2.208 137 E HA 0.049 4.397 4.350 -0.002 0.000 0.193 137 E C 1.979 178.649 176.600 0.116 0.000 0.988 137 E CA 1.078 57.567 56.400 0.148 0.000 0.828 137 E CB -0.366 29.402 29.700 0.115 0.000 0.763 137 E HN 0.507 nan 8.360 nan 0.000 0.478 138 A N -0.720 122.176 122.820 0.126 0.000 1.969 138 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 138 A C 1.698 179.231 177.584 -0.085 0.000 1.169 138 A CA 0.914 52.978 52.037 0.045 0.000 0.635 138 A CB -0.572 18.424 19.000 -0.006 0.000 0.810 138 A HN 0.311 nan 8.150 nan 0.000 0.445 139 F N -0.125 119.808 119.950 -0.028 0.000 2.743 139 F HA 0.120 4.646 4.527 -0.001 0.000 0.297 139 F C 2.103 177.832 175.800 -0.118 0.000 1.131 139 F CA 0.674 58.603 58.000 -0.118 0.000 1.426 139 F CB 0.127 39.177 39.000 0.084 0.000 1.116 139 F HN 0.088 nan 8.300 nan 0.000 0.583 140 K N 0.529 120.995 120.400 0.110 0.000 2.057 140 K HA -0.102 4.216 4.320 -0.002 0.000 0.207 140 K C -0.779 175.802 176.600 -0.033 0.000 1.049 140 K CA 1.287 57.605 56.287 0.052 0.000 0.931 140 K CB -1.272 31.263 32.500 0.058 0.000 0.714 140 K HN 0.195 nan 8.250 nan 0.000 0.440 141 P HA 0.101 nan 4.420 nan 0.000 0.253 141 P C -0.692 176.478 177.300 -0.216 0.000 1.459 141 P CA 0.306 63.335 63.100 -0.119 0.000 0.908 141 P CB 0.255 31.901 31.700 -0.091 0.000 1.470 142 V N 0.672 120.398 119.914 -0.314 0.000 2.680 142 V HA 0.437 4.555 4.120 -0.002 0.000 0.309 142 V C -0.246 175.553 176.094 -0.491 0.000 1.052 142 V CA -0.732 61.253 62.300 -0.526 0.000 0.908 142 V CB 2.021 33.245 31.823 -0.999 0.000 1.001 142 V HN 0.004 nan 8.190 nan 0.000 0.431 143 N N 1.741 120.139 118.700 -0.504 0.000 2.284 143 N HA 0.568 5.307 4.740 -0.002 0.000 0.300 143 N C -1.465 173.783 175.510 -0.435 0.000 1.047 143 N CA -0.511 52.337 53.050 -0.337 0.000 0.821 143 N CB 1.390 39.783 38.487 -0.158 0.000 1.337 143 N HN 0.484 nan 8.380 nan 0.000 0.482 144 F N 3.581 123.506 119.950 -0.041 0.000 2.300 144 F HA 0.419 4.946 4.527 -0.001 0.000 0.364 144 F C -1.894 173.876 175.800 -0.049 0.000 1.090 144 F CA -1.831 56.138 58.000 -0.052 0.000 1.200 144 F CB 1.264 40.224 39.000 -0.067 0.000 1.493 144 F HN 0.303 nan 8.300 nan 0.000 0.518 145 P HA 0.108 nan 4.420 nan 0.000 0.272 145 P C -2.504 174.821 177.300 0.041 0.000 1.223 145 P CA -1.268 61.857 63.100 0.042 0.000 0.784 145 P CB 0.191 31.898 31.700 0.012 0.000 0.923 146 P HA -0.057 nan 4.420 nan 0.000 0.261 146 P C 1.021 178.321 177.300 -0.000 0.000 1.165 146 P CA 1.952 65.042 63.100 -0.016 0.000 0.759 146 P CB -0.161 31.518 31.700 -0.035 0.000 0.772 147 G N 1.764 110.562 108.800 -0.004 0.000 2.234 147 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.235 147 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.235 147 G C 0.501 175.409 174.900 0.012 0.000 0.997 147 G CA 0.006 45.107 45.100 0.002 0.000 0.623 147 G HN 0.844 nan 8.290 nan 0.000 0.514 148 A N -0.034 122.814 122.820 0.047 0.000 2.386 148 A HA 0.765 5.083 4.320 -0.002 0.000 0.246 148 A C 0.682 178.298 177.584 0.054 0.000 1.089 148 A CA 1.314 53.420 52.037 0.117 0.000 0.790 148 A CB 0.533 19.686 19.000 0.254 0.000 1.042 148 A HN 1.296 nan 8.150 nan 0.000 0.497 149 S N -1.433 114.322 115.700 0.091 0.000 2.661 149 S HA 0.638 5.107 4.470 -0.002 0.000 0.285 149 S C -1.038 173.536 174.600 -0.043 0.000 1.138 149 S CA -0.523 57.600 58.200 -0.127 0.000 0.855 149 S CB 1.731 64.762 63.200 -0.283 0.000 1.136 149 S HN 1.352 nan 8.310 nan 0.000 0.484 150 V N 1.990 121.707 119.914 -0.329 0.000 2.531 150 V HA 0.698 4.816 4.120 -0.002 0.000 0.301 150 V C -2.088 173.696 176.094 -0.516 0.000 1.034 150 V CA -0.605 61.567 62.300 -0.214 0.000 0.865 150 V CB 0.945 32.676 31.823 -0.154 0.000 0.995 150 V HN 0.762 nan 8.190 nan 0.000 0.424 151 F N 6.646 126.372 119.950 -0.373 0.000 2.426 151 F HA 0.586 5.112 4.527 -0.002 0.000 0.348 151 F C -0.643 174.923 175.800 -0.390 0.000 1.124 151 F CA -0.422 57.394 58.000 -0.306 0.000 1.008 151 F CB 1.752 40.603 39.000 -0.248 0.000 1.139 151 F HN 0.460 nan 8.300 nan 0.000 0.452 152 Y N 2.747 123.144 120.300 0.162 0.000 2.721 152 Y HA 0.343 4.892 4.550 -0.002 0.000 0.328 152 Y C 0.328 176.302 175.900 0.122 0.000 1.003 152 Y CA -0.841 57.345 58.100 0.144 0.000 1.275 152 Y CB 0.784 39.357 38.460 0.188 0.000 1.097 152 Y HN 0.424 nan 8.280 nan 0.000 0.514 153 R N 3.203 123.820 120.500 0.195 0.000 2.242 153 R HA 0.136 4.474 4.340 -0.002 0.000 0.334 153 R C -0.368 176.032 176.300 0.166 0.000 1.071 153 R CA -0.276 55.911 56.100 0.145 0.000 0.922 153 R CB 0.508 30.854 30.300 0.075 0.000 1.023 153 R HN 0.659 nan 8.270 nan 0.000 0.458 154 Q N 3.519 123.422 119.800 0.172 0.000 2.377 154 Q HA 0.101 4.440 4.340 -0.002 0.000 0.249 154 Q C -0.985 175.086 176.000 0.118 0.000 1.005 154 Q CA -0.175 55.713 55.803 0.141 0.000 0.912 154 Q CB 1.266 30.076 28.738 0.120 0.000 1.223 154 Q HN 0.569 nan 8.270 nan 0.000 0.459 155 S N 4.462 120.219 115.700 0.095 0.000 2.545 155 S HA 0.311 4.779 4.470 -0.002 0.000 0.275 155 S C -1.623 172.999 174.600 0.036 0.000 1.299 155 S CA -1.565 56.679 58.200 0.073 0.000 1.048 155 S CB 0.885 64.124 63.200 0.064 0.000 0.938 155 S HN 0.634 nan 8.310 nan 0.000 0.496 156 P HA 0.067 nan 4.420 nan 0.000 0.242 156 P C -0.250 177.041 177.300 -0.015 0.000 1.197 156 P CA 0.490 63.567 63.100 -0.038 0.000 0.765 156 P CB 0.070 31.727 31.700 -0.071 0.000 0.936 157 D N 0.403 120.809 120.400 0.010 0.000 2.561 157 D HA 0.203 4.842 4.640 -0.002 0.000 0.232 157 D C 1.126 177.440 176.300 0.022 0.000 1.198 157 D CA -0.023 53.986 54.000 0.015 0.000 0.826 157 D CB -0.654 40.159 40.800 0.021 0.000 0.992 157 D HN 0.083 nan 8.370 nan 0.000 0.490 158 G N 1.479 110.293 108.800 0.023 0.000 2.350 158 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.298 158 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.298 158 G C 0.125 175.054 174.900 0.048 0.000 1.037 158 G CA 0.064 45.184 45.100 0.034 0.000 1.074 158 G HN 0.425 nan 8.290 nan 0.000 0.511 159 I N -0.620 119.985 120.570 0.058 0.000 2.607 159 I HA 0.437 4.606 4.170 -0.002 0.000 0.290 159 I C -0.723 175.450 176.117 0.094 0.000 1.129 159 I CA -1.164 60.178 61.300 0.070 0.000 1.042 159 I CB 2.038 40.071 38.000 0.056 0.000 1.242 159 I HN 0.076 nan 8.210 nan 0.000 0.421 160 L N 5.536 126.831 121.223 0.119 0.000 2.319 160 L HA 0.786 5.124 4.340 -0.002 0.000 0.281 160 L C -0.063 176.886 176.870 0.132 0.000 1.005 160 L CA -0.008 54.929 54.840 0.163 0.000 0.828 160 L CB 1.429 43.632 42.059 0.240 0.000 1.227 160 L HN 0.625 nan 8.230 nan 0.000 0.415 161 G N 6.101 114.961 108.800 0.100 0.000 2.335 161 G HA2 0.564 4.523 3.960 -0.002 0.000 0.316 161 G HA3 0.564 4.523 3.960 -0.002 0.000 0.316 161 G C -1.090 173.782 174.900 -0.047 0.000 1.129 161 G CA -0.549 44.563 45.100 0.019 0.000 0.899 161 G HN 0.570 nan 8.290 nan 0.000 0.448 162 L N 1.991 123.108 121.223 -0.176 0.000 2.282 162 L HA 0.544 4.883 4.340 -0.002 0.000 0.288 162 L C 0.047 176.505 176.870 -0.687 0.000 1.033 162 L CA -0.474 54.090 54.840 -0.460 0.000 0.807 162 L CB 1.783 43.519 42.059 -0.538 0.000 1.209 162 L HN 0.403 nan 8.230 nan 0.000 0.423 163 S N 2.465 117.680 115.700 -0.809 0.000 2.548 163 S HA 0.739 5.208 4.470 -0.002 0.000 0.286 163 S C -0.967 173.159 174.600 -0.789 0.000 1.098 163 S CA -0.513 57.279 58.200 -0.680 0.000 0.930 163 S CB 1.670 64.699 63.200 -0.286 0.000 1.070 163 S HN 0.291 nan 8.310 nan 0.000 0.480 164 F N 1.094 121.038 119.950 -0.010 0.000 2.529 164 F HA 0.668 5.194 4.527 -0.003 0.000 0.320 164 F C 0.417 176.259 175.800 0.070 0.000 1.118 164 F CA -0.679 57.350 58.000 0.049 0.000 0.915 164 F CB 2.041 40.995 39.000 -0.077 0.000 1.161 164 F HN 0.485 nan 8.300 nan 0.000 0.445 165 S N 2.749 118.643 115.700 0.324 0.000 2.526 165 S HA 0.514 4.982 4.470 -0.002 0.000 0.293 165 S C -2.237 172.459 174.600 0.160 0.000 1.092 165 S CA -1.761 56.561 58.200 0.204 0.000 0.980 165 S CB 1.905 65.253 63.200 0.247 0.000 1.048 165 S HN 0.299 nan 8.310 nan 0.000 0.483 166 P HA 0.065 nan 4.420 nan 0.000 0.221 166 P C -0.322 177.014 177.300 0.060 0.000 1.150 166 P CA 0.984 64.117 63.100 0.056 0.000 0.800 166 P CB 0.063 31.777 31.700 0.022 0.000 0.787 167 D N -2.644 117.793 120.400 0.062 0.000 2.887 167 D HA 0.131 4.769 4.640 -0.002 0.000 0.221 167 D C 0.436 176.764 176.300 0.048 0.000 1.276 167 D CA -0.157 53.868 54.000 0.042 0.000 1.078 167 D CB -0.864 39.950 40.800 0.024 0.000 1.217 167 D HN -0.182 nan 8.370 nan 0.000 0.631 168 T N -2.584 111.984 114.554 0.025 0.000 3.176 168 T HA 0.326 4.675 4.350 -0.002 0.000 0.263 168 T C 0.196 174.955 174.700 0.099 0.000 1.021 168 T CA -0.287 61.821 62.100 0.013 0.000 0.905 168 T CB -0.938 67.878 68.868 -0.087 0.000 1.057 168 T HN 0.455 nan 8.240 nan 0.000 0.558 169 S N 1.249 117.005 115.700 0.095 0.000 2.508 169 S HA 0.618 5.086 4.470 -0.002 0.000 0.284 169 S C 0.071 174.619 174.600 -0.086 0.000 1.192 169 S CA -1.015 57.193 58.200 0.013 0.000 1.070 169 S CB 0.510 63.691 63.200 -0.031 0.000 1.004 169 S HN 0.409 nan 8.310 nan 0.000 0.493 170 I N 3.357 123.700 120.570 -0.377 0.000 2.664 170 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 170 I C -2.007 173.843 176.117 -0.444 0.000 1.154 170 I CA -1.388 59.418 61.300 -0.824 0.000 1.402 170 I CB -0.367 37.169 38.000 -0.774 0.000 1.395 170 I HN 0.430 nan 8.210 nan 0.000 0.545 171 P HA -0.049 nan 4.420 nan 0.000 0.267 171 P C 0.677 177.859 177.300 -0.197 0.000 1.200 171 P CA -0.151 62.825 63.100 -0.206 0.000 0.772 171 P CB 0.500 32.105 31.700 -0.158 0.000 0.855 172 E N 2.756 122.878 120.200 -0.130 0.000 2.268 172 E HA -0.101 4.247 4.350 -0.002 0.000 0.195 172 E C -0.170 176.371 176.600 -0.099 0.000 0.995 172 E CA 0.958 57.294 56.400 -0.106 0.000 0.836 172 E CB 0.086 29.741 29.700 -0.074 0.000 0.763 172 E HN 0.395 nan 8.360 nan 0.000 0.491 173 K N 0.451 120.790 120.400 -0.100 0.000 2.395 173 K HA 0.360 4.679 4.320 -0.002 0.000 0.247 173 K C -0.820 175.709 176.600 -0.118 0.000 0.973 173 K CA -0.743 55.490 56.287 -0.091 0.000 0.828 173 K CB 2.157 34.619 32.500 -0.064 0.000 1.272 173 K HN 0.003 nan 8.250 nan 0.000 0.439 174 E N 0.052 120.185 120.200 -0.113 0.000 2.222 174 E HA 0.309 4.657 4.350 -0.002 0.000 0.272 174 E C 0.191 176.712 176.600 -0.131 0.000 0.982 174 E CA -0.501 55.808 56.400 -0.152 0.000 0.842 174 E CB 1.689 31.311 29.700 -0.131 0.000 1.144 174 E HN 0.690 nan 8.360 nan 0.000 0.397 175 A N 1.519 124.226 122.820 -0.188 0.000 1.911 175 A HA 0.387 4.706 4.320 -0.002 0.000 0.212 175 A C 0.691 178.233 177.584 -0.070 0.000 1.189 175 A CA 1.137 53.115 52.037 -0.098 0.000 0.639 175 A CB 0.235 19.215 19.000 -0.034 0.000 0.839 175 A HN 0.542 nan 8.150 nan 0.000 0.449 176 A N -1.138 121.615 122.820 -0.111 0.000 2.574 176 A HA 0.659 4.977 4.320 -0.002 0.000 0.297 176 A C -1.436 176.125 177.584 -0.039 0.000 1.062 176 A CA -0.424 51.583 52.037 -0.051 0.000 0.686 176 A CB 0.771 19.757 19.000 -0.024 0.000 1.285 176 A HN 0.266 nan 8.150 nan 0.000 0.403 177 L N 3.193 124.418 121.223 0.004 0.000 2.353 177 L HA 0.373 4.711 4.340 -0.002 0.000 0.270 177 L C -0.828 176.081 176.870 0.064 0.000 1.003 177 L CA -0.637 54.221 54.840 0.030 0.000 0.862 177 L CB 1.248 43.320 42.059 0.021 0.000 1.221 177 L HN 0.523 nan 8.230 nan 0.000 0.430 178 I N 2.864 123.497 120.570 0.105 0.000 2.379 178 I HA 0.087 4.256 4.170 -0.002 0.000 0.290 178 I C 0.611 176.791 176.117 0.105 0.000 1.063 178 I CA 0.078 61.457 61.300 0.133 0.000 1.351 178 I CB 0.621 38.751 38.000 0.217 0.000 1.410 178 I HN 0.640 nan 8.210 nan 0.000 0.505 179 E N 6.272 126.519 120.200 0.079 0.000 2.026 179 E HA 0.226 4.575 4.350 -0.002 0.000 0.253 179 E C -0.209 176.426 176.600 0.057 0.000 1.056 179 E CA -0.209 56.228 56.400 0.061 0.000 0.927 179 E CB 0.556 30.283 29.700 0.045 0.000 1.172 179 E HN 0.420 nan 8.360 nan 0.000 0.445 180 N N 2.393 121.132 118.700 0.066 0.000 2.455 180 N HA 0.046 4.784 4.740 -0.002 0.000 0.285 180 N C 0.181 175.726 175.510 0.058 0.000 1.080 180 N CA -0.276 52.808 53.050 0.057 0.000 0.932 180 N CB 1.684 40.211 38.487 0.066 0.000 1.610 180 N HN 0.069 nan 8.380 nan 0.000 0.493 181 K N 3.053 123.479 120.400 0.044 0.000 2.001 181 K HA 0.154 4.473 4.320 -0.002 0.000 0.208 181 K C 1.744 178.373 176.600 0.049 0.000 1.048 181 K CA 2.042 58.353 56.287 0.040 0.000 0.932 181 K CB -0.403 32.114 32.500 0.028 0.000 0.715 181 K HN 0.583 nan 8.250 nan 0.000 0.437 182 A N -0.007 122.843 122.820 0.050 0.000 1.933 182 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 182 A C 2.286 179.920 177.584 0.084 0.000 1.175 182 A CA 1.841 53.916 52.037 0.063 0.000 0.628 182 A CB -0.663 18.367 19.000 0.051 0.000 0.814 182 A HN 0.140 nan 8.150 nan 0.000 0.444 183 V N 0.805 120.768 119.914 0.082 0.000 2.591 183 V HA -0.177 3.942 4.120 -0.002 0.000 0.249 183 V C 2.901 179.048 176.094 0.088 0.000 1.053 183 V CA 1.992 64.343 62.300 0.085 0.000 1.068 183 V CB -0.649 31.231 31.823 0.095 0.000 0.689 183 V HN 0.821 nan 8.190 nan 0.000 0.462 184 S N 1.371 117.127 115.700 0.093 0.000 2.419 184 S HA -0.193 4.276 4.470 -0.002 0.000 0.235 184 S C 1.876 176.521 174.600 0.074 0.000 1.019 184 S CA 1.824 60.084 58.200 0.099 0.000 0.982 184 S CB -0.468 62.782 63.200 0.083 0.000 0.789 184 S HN 0.730 nan 8.310 nan 0.000 0.490 185 S N 0.298 116.031 115.700 0.054 0.000 2.523 185 S HA 0.597 5.065 4.470 -0.002 0.000 0.217 185 S C 1.833 176.432 174.600 -0.002 0.000 0.996 185 S CA 0.166 58.381 58.200 0.026 0.000 0.921 185 S CB -0.077 63.136 63.200 0.022 0.000 0.829 185 S HN 0.684 nan 8.310 nan 0.000 0.495 186 A N 2.165 125.002 122.820 0.027 0.000 1.940 186 A HA 0.037 4.356 4.320 -0.002 0.000 0.219 186 A C 2.228 179.739 177.584 -0.122 0.000 1.176 186 A CA 1.828 53.870 52.037 0.008 0.000 0.631 186 A CB -1.134 17.911 19.000 0.074 0.000 0.814 186 A HN 0.424 nan 8.150 nan 0.000 0.446 187 V N -0.314 119.520 119.914 -0.133 0.000 2.233 187 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 187 V C 2.452 178.428 176.094 -0.197 0.000 1.050 187 V CA 2.000 64.163 62.300 -0.228 0.000 1.010 187 V CB -0.923 30.697 31.823 -0.339 0.000 0.637 187 V HN 0.576 nan 8.190 nan 0.000 0.444 188 L N 0.313 121.456 121.223 -0.133 0.000 2.191 188 L HA -0.141 4.197 4.340 -0.002 0.000 0.212 188 L C 2.293 179.087 176.870 -0.127 0.000 1.103 188 L CA 2.103 56.886 54.840 -0.095 0.000 0.769 188 L CB -0.695 41.343 42.059 -0.034 0.000 0.908 188 L HN 0.444 nan 8.230 nan 0.000 0.438 189 E N -0.702 119.386 120.200 -0.187 0.000 2.072 189 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 189 E C 2.066 178.481 176.600 -0.308 0.000 0.985 189 E CA 1.692 57.912 56.400 -0.300 0.000 0.801 189 E CB -0.306 29.059 29.700 -0.559 0.000 0.750 189 E HN 0.614 nan 8.360 nan 0.000 0.452 190 T N -2.166 112.223 114.554 -0.274 0.000 3.118 190 T HA 0.018 4.367 4.350 -0.002 0.000 0.260 190 T C 1.720 176.330 174.700 -0.150 0.000 1.139 190 T CA 0.779 62.761 62.100 -0.197 0.000 1.085 190 T CB -0.092 68.672 68.868 -0.173 0.000 0.934 190 T HN 0.080 nan 8.240 nan 0.000 0.518 191 M N 0.811 120.323 119.600 -0.146 0.000 2.384 191 M HA 0.403 4.881 4.480 -0.002 0.000 0.258 191 M C 1.894 178.128 176.300 -0.110 0.000 1.130 191 M CA 1.053 56.286 55.300 -0.111 0.000 1.187 191 M CB 0.150 32.695 32.600 -0.092 0.000 1.307 191 M HN 0.330 nan 8.290 nan 0.000 0.468 192 I N -2.117 118.387 120.570 -0.109 0.000 3.936 192 I HA 0.455 4.624 4.170 -0.002 0.000 0.330 192 I C 0.569 176.585 176.117 -0.169 0.000 1.509 192 I CA -0.667 60.557 61.300 -0.127 0.000 1.126 192 I CB -0.461 37.526 38.000 -0.022 0.000 1.115 192 I HN 0.033 nan 8.210 nan 0.000 0.424 193 G N 0.974 109.675 108.800 -0.164 0.000 2.588 193 G HA2 0.101 4.060 3.960 -0.002 0.000 0.281 193 G HA3 0.101 4.060 3.960 -0.002 0.000 0.281 193 G C 0.505 175.278 174.900 -0.211 0.000 1.236 193 G CA -0.135 44.865 45.100 -0.166 0.000 0.969 193 G HN 0.441 nan 8.290 nan 0.000 0.504 194 E N -0.948 119.117 120.200 -0.226 0.000 2.160 194 E HA -0.184 4.164 4.350 -0.002 0.000 0.195 194 E C 0.389 176.706 176.600 -0.472 0.000 0.991 194 E CA 0.911 57.095 56.400 -0.361 0.000 0.810 194 E CB -0.032 29.410 29.700 -0.430 0.000 0.742 194 E HN 0.498 nan 8.360 nan 0.000 0.466 195 H N -0.529 118.497 119.070 -0.073 0.000 2.533 195 H HA 0.435 4.990 4.556 -0.002 0.000 0.281 195 H C -0.668 174.607 175.328 -0.089 0.000 1.238 195 H CA 0.169 56.179 56.048 -0.064 0.000 1.024 195 H CB 0.306 30.050 29.762 -0.030 0.000 1.604 195 H HN 0.090 nan 8.280 nan 0.000 0.531 196 A N 0.540 123.326 122.820 -0.056 0.000 2.312 196 A HA 0.420 4.739 4.320 -0.002 0.000 0.326 196 A C 1.265 178.811 177.584 -0.064 0.000 1.172 196 A CA -0.546 51.446 52.037 -0.075 0.000 0.821 196 A CB 1.104 20.032 19.000 -0.119 0.000 1.166 196 A HN 0.176 nan 8.150 nan 0.000 0.493 197 V N 1.818 121.699 119.914 -0.055 0.000 2.214 197 V HA -0.123 3.996 4.120 -0.002 0.000 0.244 197 V C 1.553 177.621 176.094 -0.044 0.000 1.045 197 V CA 2.390 64.663 62.300 -0.044 0.000 0.993 197 V CB -0.751 31.046 31.823 -0.044 0.000 0.633 197 V HN 1.027 nan 8.190 nan 0.000 0.449 198 S N 1.164 116.838 115.700 -0.043 0.000 2.423 198 S HA 0.418 4.887 4.470 -0.002 0.000 0.317 198 S C -2.617 171.952 174.600 -0.053 0.000 1.065 198 S CA -1.423 56.758 58.200 -0.032 0.000 1.111 198 S CB 1.176 64.377 63.200 0.002 0.000 0.968 198 S HN 0.271 nan 8.310 nan 0.000 0.474 199 P HA 0.162 nan 4.420 nan 0.000 0.226 199 P C 0.234 177.501 177.300 -0.055 0.000 1.783 199 P CA -0.112 62.930 63.100 -0.096 0.000 0.980 199 P CB -0.001 31.621 31.700 -0.131 0.000 1.967 200 D N 0.267 120.644 120.400 -0.038 0.000 2.240 200 D HA -0.057 4.582 4.640 -0.002 0.000 0.206 200 D C 1.476 177.762 176.300 -0.023 0.000 0.963 200 D CA 0.595 54.582 54.000 -0.022 0.000 0.863 200 D CB -0.339 40.453 40.800 -0.013 0.000 0.973 200 D HN 0.251 nan 8.370 nan 0.000 0.501 201 L N 0.078 121.281 121.223 -0.033 0.000 2.240 201 L HA 0.036 4.375 4.340 -0.002 0.000 0.211 201 L C 2.447 179.333 176.870 0.027 0.000 1.106 201 L CA 0.666 55.494 54.840 -0.020 0.000 0.793 201 L CB -0.157 41.882 42.059 -0.034 0.000 0.927 201 L HN -0.089 nan 8.230 nan 0.000 0.446 202 K N 0.058 120.452 120.400 -0.009 0.000 2.228 202 K HA -0.036 4.283 4.320 -0.002 0.000 0.202 202 K C 2.159 178.840 176.600 0.135 0.000 1.051 202 K CA 0.655 56.961 56.287 0.033 0.000 0.960 202 K CB 0.113 32.415 32.500 -0.330 0.000 0.743 202 K HN 0.249 nan 8.250 nan 0.000 0.458 203 R N -0.037 120.495 120.500 0.052 0.000 2.119 203 R HA 0.015 4.353 4.340 -0.002 0.000 0.222 203 R C 2.313 178.652 176.300 0.064 0.000 1.088 203 R CA 0.776 56.909 56.100 0.055 0.000 0.984 203 R CB -0.223 30.086 30.300 0.015 0.000 0.884 203 R HN 0.160 nan 8.270 nan 0.000 0.447 204 C N 0.664 119.997 119.300 0.055 0.000 2.453 204 C HA 0.007 4.466 4.460 -0.002 0.000 0.277 204 C C 2.508 177.551 174.990 0.087 0.000 1.262 204 C CA 0.467 59.513 59.018 0.047 0.000 1.718 204 C CB -0.770 26.978 27.740 0.013 0.000 2.031 204 C HN 0.423 nan 8.230 nan 0.000 0.480 205 L N 1.257 122.563 121.223 0.138 0.000 2.017 205 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 205 L C 2.879 179.877 176.870 0.213 0.000 1.073 205 L CA 1.777 56.733 54.840 0.194 0.000 0.745 205 L CB -0.834 41.373 42.059 0.246 0.000 0.894 205 L HN 0.323 nan 8.230 nan 0.000 0.432 206 A N -0.410 122.539 122.820 0.216 0.000 2.070 206 A HA -0.081 4.237 4.320 -0.002 0.000 0.220 206 A C 2.382 179.978 177.584 0.020 0.000 1.159 206 A CA 1.698 53.788 52.037 0.088 0.000 0.656 206 A CB -0.477 18.593 19.000 0.116 0.000 0.800 206 A HN 0.445 nan 8.150 nan 0.000 0.453 207 A N -0.606 122.242 122.820 0.046 0.000 1.924 207 A HA 0.103 4.422 4.320 -0.002 0.000 0.211 207 A C 2.187 179.785 177.584 0.022 0.000 1.198 207 A CA 0.825 52.874 52.037 0.021 0.000 0.657 207 A CB -0.199 18.814 19.000 0.022 0.000 0.852 207 A HN 0.461 nan 8.150 nan 0.000 0.454 208 R N -0.573 119.955 120.500 0.047 0.000 2.119 208 R HA 0.124 4.463 4.340 -0.002 0.000 0.222 208 R C 1.696 178.016 176.300 0.032 0.000 1.088 208 R CA 0.589 56.715 56.100 0.044 0.000 0.984 208 R CB -0.193 30.155 30.300 0.080 0.000 0.884 208 R HN 0.301 nan 8.270 nan 0.000 0.447 209 L N 0.911 122.178 121.223 0.072 0.000 2.109 209 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 209 L C -0.782 176.097 176.870 0.015 0.000 1.086 209 L CA 1.648 56.531 54.840 0.071 0.000 0.760 209 L CB -1.718 40.472 42.059 0.219 0.000 0.910 209 L HN -0.001 nan 8.230 nan 0.000 0.437 210 P HA -0.165 nan 4.420 nan 0.000 0.216 210 P C 1.643 178.930 177.300 -0.023 0.000 1.153 210 P CA 1.930 65.016 63.100 -0.024 0.000 0.858 210 P CB 0.011 31.687 31.700 -0.041 0.000 0.789 211 A N -0.858 121.943 122.820 -0.032 0.000 1.933 211 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 211 A C 2.222 179.771 177.584 -0.058 0.000 1.175 211 A CA 1.475 53.489 52.037 -0.040 0.000 0.628 211 A CB -1.573 17.403 19.000 -0.040 0.000 0.814 211 A HN 0.140 nan 8.150 nan 0.000 0.444 212 L N -0.964 120.207 121.223 -0.087 0.000 2.131 212 L HA -0.023 4.316 4.340 -0.002 0.000 0.206 212 L C 2.215 179.041 176.870 -0.074 0.000 1.087 212 L CA 0.547 55.309 54.840 -0.130 0.000 0.767 212 L CB -0.456 41.443 42.059 -0.267 0.000 0.917 212 L HN 0.313 nan 8.230 nan 0.000 0.441 213 L N 0.104 121.311 121.223 -0.026 0.000 2.450 213 L HA -0.147 4.192 4.340 -0.002 0.000 0.224 213 L C 2.037 178.911 176.870 0.007 0.000 1.149 213 L CA 0.397 55.250 54.840 0.021 0.000 0.816 213 L CB -0.569 41.539 42.059 0.082 0.000 0.932 213 L HN 0.361 nan 8.230 nan 0.000 0.449 214 N N 0.171 118.864 118.700 -0.012 0.000 2.250 214 N HA -0.076 4.662 4.740 -0.002 0.000 0.181 214 N C 0.818 176.318 175.510 -0.016 0.000 1.017 214 N CA 0.550 53.592 53.050 -0.013 0.000 0.866 214 N CB 0.108 38.584 38.487 -0.018 0.000 0.985 214 N HN 0.597 nan 8.380 nan 0.000 0.429 215 E N 0.000 120.184 120.200 -0.026 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 215 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 215 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440