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 1vjf_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTRADLFAFF DAHGVDHKTL DHPPVFRVEE GLEIKAAXPG GHTKNLFLKD DATA SEQUENCE AKGQLWLISA LGETTIDLKK LHHVIGSGRL SFGPQEXXLE TLGVTPGSVT DATA SEQUENCE AFGLINDTEK RVRFVLDKAL ADSDPVNFHP LKNDATTAVS QAGLRRFLAA DATA SEQUENCE LGVEPXIVDF AAXEVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.525 176.600 -0.124 0.000 0.988 2 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 2 K CB 0.000 32.419 32.500 -0.134 0.000 1.064 3 T N -1.767 112.706 114.554 -0.136 0.000 2.881 3 T HA 0.336 4.686 4.350 -0.000 0.000 0.278 3 T C 1.153 175.700 174.700 -0.254 0.000 0.982 3 T CA -0.623 61.379 62.100 -0.163 0.000 0.989 3 T CB 1.401 70.188 68.868 -0.136 0.000 1.058 3 T HN 0.657 nan 8.240 nan 0.000 0.529 4 R N 0.339 120.653 120.500 -0.309 0.000 2.103 4 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 4 R C 2.508 178.402 176.300 -0.677 0.000 1.142 4 R CA 1.734 57.499 56.100 -0.557 0.000 0.960 4 R CB -1.072 28.924 30.300 -0.507 0.000 0.858 4 R HN 0.830 nan 8.270 nan 0.000 0.439 5 A N 0.896 123.496 122.820 -0.366 0.000 1.933 5 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 5 A C 1.603 179.089 177.584 -0.163 0.000 1.175 5 A CA 1.846 53.756 52.037 -0.212 0.000 0.628 5 A CB -0.441 18.506 19.000 -0.088 0.000 0.814 5 A HN 0.413 nan 8.150 nan 0.000 0.444 6 D N -0.359 119.936 120.400 -0.175 0.000 2.117 6 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 6 D C 1.872 178.083 176.300 -0.148 0.000 0.987 6 D CA 1.342 55.272 54.000 -0.117 0.000 0.829 6 D CB -0.456 40.275 40.800 -0.115 0.000 0.961 6 D HN 0.381 nan 8.370 nan 0.000 0.460 7 L N 0.343 121.375 121.223 -0.318 0.000 2.012 7 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 7 L C 2.031 178.599 176.870 -0.503 0.000 1.073 7 L CA 1.600 56.150 54.840 -0.483 0.000 0.748 7 L CB -0.664 40.982 42.059 -0.687 0.000 0.891 7 L HN -0.136 nan 8.230 nan 0.000 0.431 8 F N 0.194 119.837 119.950 -0.513 0.000 2.234 8 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 8 F C 2.589 178.332 175.800 -0.095 0.000 1.087 8 F CA 0.560 58.315 58.000 -0.409 0.000 1.340 8 F CB -1.787 37.066 39.000 -0.245 0.000 1.031 8 F HN 0.242 nan 8.300 nan 0.000 0.500 9 A N -0.358 122.537 122.820 0.124 0.000 1.933 9 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 9 A C 2.170 179.840 177.584 0.143 0.000 1.175 9 A CA 1.227 53.335 52.037 0.119 0.000 0.628 9 A CB -1.382 17.663 19.000 0.075 0.000 0.814 9 A HN 0.313 nan 8.150 nan 0.000 0.444 10 F N -0.288 119.672 119.950 0.017 0.000 2.102 10 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 10 F C 1.931 177.905 175.800 0.289 0.000 1.105 10 F CA 1.589 59.658 58.000 0.115 0.000 1.239 10 F CB -0.317 38.734 39.000 0.085 0.000 0.991 10 F HN 0.225 nan 8.300 nan 0.000 0.474 11 F N 1.203 121.302 119.950 0.248 0.000 2.095 11 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 11 F C 2.430 178.265 175.800 0.058 0.000 1.104 11 F CA 1.548 59.626 58.000 0.129 0.000 1.232 11 F CB -1.468 37.531 39.000 -0.001 0.000 0.987 11 F HN 0.028 nan 8.300 nan 0.000 0.475 12 D N -0.041 120.519 120.400 0.267 0.000 2.117 12 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 12 D C 2.372 178.675 176.300 0.005 0.000 0.987 12 D CA 1.500 55.584 54.000 0.140 0.000 0.829 12 D CB -0.718 40.160 40.800 0.130 0.000 0.961 12 D HN 0.205 nan 8.370 nan 0.000 0.460 13 A N 0.401 123.162 122.820 -0.099 0.000 1.978 13 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 13 A C 1.588 178.920 177.584 -0.421 0.000 1.170 13 A CA 1.375 53.230 52.037 -0.304 0.000 0.636 13 A CB -0.521 18.191 19.000 -0.479 0.000 0.810 13 A HN 0.323 nan 8.150 nan 0.000 0.448 14 H N -1.810 117.167 119.070 -0.155 0.000 2.594 14 H HA 0.291 4.847 4.556 -0.000 0.000 0.279 14 H C 1.472 176.770 175.328 -0.051 0.000 1.042 14 H CA 0.414 56.374 56.048 -0.147 0.000 1.177 14 H CB 0.118 29.711 29.762 -0.282 0.000 1.524 14 H HN 0.610 nan 8.280 nan 0.000 0.537 15 G N 1.337 110.170 108.800 0.056 0.000 2.160 15 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.251 15 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.251 15 G C 0.165 175.087 174.900 0.036 0.000 1.008 15 G CA 0.401 45.525 45.100 0.040 0.000 0.724 15 G HN 0.214 nan 8.290 nan 0.000 0.514 16 V N 1.970 121.916 119.914 0.054 0.000 2.372 16 V HA 0.282 4.402 4.120 -0.000 0.000 0.261 16 V C 0.239 176.280 176.094 -0.087 0.000 1.055 16 V CA -0.812 61.447 62.300 -0.067 0.000 0.930 16 V CB 0.977 32.684 31.823 -0.193 0.000 1.031 16 V HN 0.322 nan 8.190 nan 0.000 0.479 17 D N 4.088 124.431 120.400 -0.094 0.000 2.313 17 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 17 D C -0.252 175.959 176.300 -0.149 0.000 1.094 17 D CA -0.022 53.909 54.000 -0.116 0.000 0.925 17 D CB 1.471 42.196 40.800 -0.125 0.000 1.188 17 D HN 0.872 nan 8.370 nan 0.000 0.430 18 H N -3.287 115.645 119.070 -0.230 0.000 2.961 18 H HA 0.636 5.192 4.556 -0.000 0.000 0.371 18 H C -1.147 174.083 175.328 -0.164 0.000 1.190 18 H CA -1.142 54.765 56.048 -0.236 0.000 1.138 18 H CB 1.520 31.089 29.762 -0.321 0.000 1.816 18 H HN 0.142 nan 8.280 nan 0.000 0.551 19 K N 1.600 121.990 120.400 -0.018 0.000 2.471 19 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 19 K C -1.451 175.203 176.600 0.090 0.000 0.938 19 K CA -0.570 55.708 56.287 -0.015 0.000 0.796 19 K CB 1.859 34.353 32.500 -0.010 0.000 1.161 19 K HN 0.863 nan 8.250 nan 0.000 0.425 20 T N 3.554 118.174 114.554 0.110 0.000 2.856 20 T HA 0.559 4.908 4.350 -0.000 0.000 0.283 20 T C -1.090 173.709 174.700 0.164 0.000 1.008 20 T CA -0.595 61.620 62.100 0.192 0.000 0.997 20 T CB 1.193 70.228 68.868 0.278 0.000 0.992 20 T HN 0.516 nan 8.240 nan 0.000 0.454 21 L N 3.442 124.782 121.223 0.196 0.000 2.325 21 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 21 L C -0.831 176.156 176.870 0.195 0.000 1.004 21 L CA -0.423 54.534 54.840 0.196 0.000 0.823 21 L CB 1.102 43.297 42.059 0.227 0.000 1.236 21 L HN 0.498 nan 8.230 nan 0.000 0.415 22 D N 3.372 123.846 120.400 0.124 0.000 2.264 22 D HA 0.505 5.144 4.640 -0.000 0.000 0.249 22 D C -0.791 175.556 176.300 0.079 0.000 1.070 22 D CA 0.312 54.323 54.000 0.018 0.000 0.912 22 D CB 1.164 41.983 40.800 0.030 0.000 1.193 22 D HN 0.791 nan 8.370 nan 0.000 0.427 23 H N -2.706 116.405 119.070 0.068 0.000 3.060 23 H HA 0.419 4.975 4.556 -0.000 0.000 0.330 23 H C -3.172 172.183 175.328 0.044 0.000 1.305 23 H CA -1.789 54.292 56.048 0.056 0.000 1.209 23 H CB 0.294 30.091 29.762 0.059 0.000 1.913 23 H HN -0.018 nan 8.280 nan 0.000 0.534 24 P HA 0.143 nan 4.420 nan 0.000 0.269 24 P C -2.498 174.941 177.300 0.232 0.000 1.215 24 P CA -0.977 62.217 63.100 0.157 0.000 0.780 24 P CB -0.125 31.663 31.700 0.146 0.000 0.898 25 P HA -0.038 nan 4.420 nan 0.000 0.264 25 P C -0.629 176.653 177.300 -0.031 0.000 1.183 25 P CA 0.404 63.527 63.100 0.039 0.000 0.763 25 P CB 0.215 31.923 31.700 0.012 0.000 0.807 26 V N 4.992 124.810 119.914 -0.159 0.000 2.432 26 V HA 0.140 4.260 4.120 -0.000 0.000 0.271 26 V C 0.484 176.334 176.094 -0.406 0.000 1.046 26 V CA 0.619 62.823 62.300 -0.161 0.000 0.945 26 V CB -0.301 31.445 31.823 -0.129 0.000 0.992 26 V HN 0.508 nan 8.190 nan 0.000 0.471 27 F N 3.660 123.622 119.950 0.020 0.000 2.772 27 F HA 0.452 4.979 4.527 -0.000 0.000 0.316 27 F C 0.940 176.741 175.800 0.002 0.000 1.114 27 F CA -0.314 57.692 58.000 0.011 0.000 1.191 27 F CB 0.554 39.560 39.000 0.010 0.000 1.065 27 F HN 0.301 nan 8.300 nan 0.000 0.534 28 R N -0.331 120.239 120.500 0.118 0.000 2.564 28 R HA 0.339 4.679 4.340 -0.000 0.000 0.284 28 R C 0.584 176.895 176.300 0.018 0.000 1.031 28 R CA -0.377 55.765 56.100 0.071 0.000 0.904 28 R CB 2.703 33.043 30.300 0.066 0.000 1.199 28 R HN -0.042 nan 8.270 nan 0.000 0.443 29 V N 2.857 122.776 119.914 0.009 0.000 2.490 29 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 29 V C 1.204 177.282 176.094 -0.028 0.000 1.061 29 V CA 2.179 64.470 62.300 -0.015 0.000 1.064 29 V CB -0.010 31.806 31.823 -0.011 0.000 0.670 29 V HN 0.737 nan 8.190 nan 0.000 0.461 30 E N 0.118 120.309 120.200 -0.016 0.000 2.077 30 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 30 E C 2.140 178.719 176.600 -0.034 0.000 0.989 30 E CA 1.771 58.158 56.400 -0.021 0.000 0.800 30 E CB -0.215 29.480 29.700 -0.009 0.000 0.746 30 E HN 0.722 nan 8.360 nan 0.000 0.452 31 E N -0.167 120.014 120.200 -0.031 0.000 2.106 31 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 31 E C 2.192 178.729 176.600 -0.104 0.000 0.984 31 E CA 0.945 57.314 56.400 -0.052 0.000 0.806 31 E CB -0.258 29.422 29.700 -0.032 0.000 0.750 31 E HN 0.374 nan 8.360 nan 0.000 0.458 32 G N 1.062 109.799 108.800 -0.106 0.000 2.418 32 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 32 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 32 G C 1.556 176.359 174.900 -0.161 0.000 1.158 32 G CA 0.449 45.461 45.100 -0.146 0.000 0.771 32 G HN 0.096 nan 8.290 nan 0.000 0.545 33 L N 0.003 121.157 121.223 -0.115 0.000 2.083 33 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 33 L C 2.916 179.725 176.870 -0.101 0.000 1.083 33 L CA 1.204 55.980 54.840 -0.107 0.000 0.752 33 L CB -0.324 41.693 42.059 -0.069 0.000 0.899 33 L HN 0.297 nan 8.230 nan 0.000 0.433 34 E N 0.125 120.275 120.200 -0.084 0.000 2.077 34 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 34 E C 2.253 178.807 176.600 -0.076 0.000 0.989 34 E CA 1.250 57.612 56.400 -0.064 0.000 0.800 34 E CB -0.092 29.581 29.700 -0.045 0.000 0.746 34 E HN 0.485 nan 8.360 nan 0.000 0.452 35 I N 1.124 121.620 120.570 -0.124 0.000 2.226 35 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 35 I C 2.221 178.259 176.117 -0.131 0.000 1.100 35 I CA 1.230 62.453 61.300 -0.127 0.000 1.374 35 I CB -0.170 37.695 38.000 -0.225 0.000 1.057 35 I HN 0.007 nan 8.210 nan 0.000 0.413 36 K N 0.822 121.066 120.400 -0.261 0.000 2.148 36 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 36 K C 2.223 178.764 176.600 -0.099 0.000 1.050 36 K CA 1.323 57.408 56.287 -0.338 0.000 0.942 36 K CB -0.201 32.044 32.500 -0.425 0.000 0.724 36 K HN 0.309 nan 8.250 nan 0.000 0.446 37 A N 1.681 124.457 122.820 -0.073 0.000 1.930 37 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 37 A C 1.418 179.003 177.584 0.002 0.000 1.175 37 A CA 1.164 53.184 52.037 -0.028 0.000 0.627 37 A CB -0.330 18.653 19.000 -0.029 0.000 0.815 37 A HN 0.324 nan 8.150 nan 0.000 0.443 41 G N -0.546 108.271 108.800 0.028 0.000 2.587 41 G HA2 0.432 4.392 3.960 -0.000 0.000 0.212 41 G HA3 0.432 4.392 3.960 -0.000 0.000 0.212 41 G C -0.015 174.851 174.900 -0.056 0.000 1.327 41 G CA 0.059 45.142 45.100 -0.029 0.000 0.898 41 G HN 1.011 nan 8.290 nan 0.000 0.551 42 G N -0.181 108.539 108.800 -0.134 0.000 2.364 42 G HA2 0.545 4.505 3.960 -0.000 0.000 0.267 42 G HA3 0.545 4.505 3.960 -0.000 0.000 0.267 42 G C -0.170 174.515 174.900 -0.358 0.000 1.233 42 G CA -0.110 44.898 45.100 -0.154 0.000 0.885 42 G HN 0.710 nan 8.290 nan 0.000 0.490 43 H N 0.982 119.956 119.070 -0.162 0.000 2.458 43 H HA 0.429 4.985 4.556 -0.000 0.000 0.330 43 H C 0.338 175.529 175.328 -0.228 0.000 1.111 43 H CA -0.094 55.831 56.048 -0.205 0.000 1.245 43 H CB 1.997 31.674 29.762 -0.142 0.000 1.456 43 H HN 0.632 nan 8.280 nan 0.000 0.488 44 T N 0.196 114.603 114.554 -0.245 0.000 2.932 44 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 44 T C -0.171 174.449 174.700 -0.132 0.000 1.039 44 T CA -1.176 60.763 62.100 -0.269 0.000 1.024 44 T CB 2.452 70.984 68.868 -0.560 0.000 1.090 44 T HN 0.658 nan 8.240 nan 0.000 0.496 45 K N 0.755 121.121 120.400 -0.057 0.000 2.385 45 K HA 0.592 4.912 4.320 -0.000 0.000 0.248 45 K C -1.300 175.349 176.600 0.082 0.000 0.955 45 K CA -1.070 55.224 56.287 0.012 0.000 0.816 45 K CB 1.684 34.190 32.500 0.009 0.000 1.250 45 K HN 0.589 nan 8.250 nan 0.000 0.434 46 N N 2.665 121.449 118.700 0.139 0.000 2.558 46 N HA 0.231 4.971 4.740 -0.000 0.000 0.285 46 N C -1.578 174.077 175.510 0.241 0.000 1.112 46 N CA -0.603 52.577 53.050 0.215 0.000 0.857 46 N CB 1.448 40.087 38.487 0.254 0.000 1.376 46 N HN 0.328 nan 8.380 nan 0.000 0.526 47 L N 2.308 123.675 121.223 0.240 0.000 2.275 47 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 47 L C -0.260 176.816 176.870 0.343 0.000 1.046 47 L CA -0.429 54.583 54.840 0.287 0.000 0.805 47 L CB 0.279 42.444 42.059 0.175 0.000 1.193 47 L HN 0.416 nan 8.230 nan 0.000 0.426 48 F N 5.207 125.306 119.950 0.249 0.000 2.361 48 F HA 0.647 5.174 4.527 -0.000 0.000 0.364 48 F C -0.816 175.114 175.800 0.216 0.000 1.120 48 F CA -0.548 57.584 58.000 0.220 0.000 1.102 48 F CB 0.412 39.528 39.000 0.192 0.000 1.183 48 F HN 0.228 nan 8.300 nan 0.000 0.476 49 L N 5.382 126.429 121.223 -0.294 0.000 2.323 49 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 49 L C -0.860 175.827 176.870 -0.305 0.000 1.012 49 L CA -1.176 53.511 54.840 -0.256 0.000 0.820 49 L CB 2.233 44.198 42.059 -0.157 0.000 1.334 49 L HN 0.464 nan 8.230 nan 0.000 0.427 50 K N 1.288 121.587 120.400 -0.168 0.000 2.471 50 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 50 K C -1.480 175.120 176.600 -0.001 0.000 0.938 50 K CA -0.644 55.602 56.287 -0.070 0.000 0.796 50 K CB 1.821 34.271 32.500 -0.083 0.000 1.161 50 K HN 0.676 nan 8.250 nan 0.000 0.425 51 D N 2.697 123.155 120.400 0.096 0.000 2.432 51 D HA 0.205 4.845 4.640 -0.000 0.000 0.258 51 D C 0.792 177.098 176.300 0.009 0.000 1.146 51 D CA -0.479 53.546 54.000 0.043 0.000 1.015 51 D CB 1.135 42.007 40.800 0.121 0.000 1.107 51 D HN 0.430 nan 8.370 nan 0.000 0.529 52 A N -0.092 122.708 122.820 -0.032 0.000 2.178 52 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 52 A C 1.465 179.045 177.584 -0.007 0.000 1.157 52 A CA 0.888 52.904 52.037 -0.035 0.000 0.689 52 A CB -0.480 18.478 19.000 -0.070 0.000 0.787 52 A HN 0.404 nan 8.150 nan 0.000 0.465 53 K N -1.434 118.976 120.400 0.017 0.000 2.374 53 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 53 K C 1.120 177.733 176.600 0.022 0.000 1.023 53 K CA 0.681 56.982 56.287 0.024 0.000 1.103 53 K CB 0.117 32.641 32.500 0.041 0.000 0.848 53 K HN 0.720 nan 8.250 nan 0.000 0.528 54 G N 1.803 110.616 108.800 0.022 0.000 2.176 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 54 G C 0.109 175.005 174.900 -0.006 0.000 0.979 54 G CA 0.308 45.413 45.100 0.009 0.000 0.641 54 G HN 0.382 nan 8.290 nan 0.000 0.530 55 Q N 0.779 120.584 119.800 0.007 0.000 2.304 55 Q HA 0.645 4.985 4.340 -0.000 0.000 0.260 55 Q C 0.546 176.481 176.000 -0.109 0.000 0.965 55 Q CA -0.335 55.415 55.803 -0.088 0.000 0.898 55 Q CB 0.441 29.116 28.738 -0.104 0.000 1.196 55 Q HN 0.436 nan 8.270 nan 0.000 0.402 56 L N 4.281 125.377 121.223 -0.211 0.000 2.375 56 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 56 L C -0.673 176.013 176.870 -0.308 0.000 1.107 56 L CA -0.465 54.250 54.840 -0.209 0.000 0.806 56 L CB 0.705 42.684 42.059 -0.133 0.000 1.146 56 L HN 0.692 nan 8.230 nan 0.000 0.447 57 W N 3.525 124.732 121.300 -0.155 0.000 3.022 57 W HA 0.566 5.226 4.660 0.000 0.000 0.335 57 W C -1.171 175.362 176.519 0.023 0.000 1.133 57 W CA -0.499 56.824 57.345 -0.037 0.000 1.219 57 W CB 1.719 31.145 29.460 -0.056 0.000 1.409 57 W HN 0.092 nan 8.180 nan 0.000 0.507 58 L N 4.593 126.062 121.223 0.410 0.000 2.349 58 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 58 L C -1.128 175.960 176.870 0.364 0.000 0.996 58 L CA -0.839 54.260 54.840 0.432 0.000 0.825 58 L CB 0.833 43.205 42.059 0.523 0.000 1.243 58 L HN 0.369 nan 8.230 nan 0.000 0.412 59 I N 4.005 124.728 120.570 0.256 0.000 2.339 59 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 59 I C -0.150 176.068 176.117 0.169 0.000 0.994 59 I CA -0.324 61.058 61.300 0.137 0.000 1.191 59 I CB 1.591 39.651 38.000 0.101 0.000 1.343 59 I HN 0.571 nan 8.210 nan 0.000 0.458 60 S N 5.005 120.786 115.700 0.135 0.000 2.437 60 S HA 0.833 5.303 4.470 -0.000 0.000 0.305 60 S C -0.247 174.438 174.600 0.143 0.000 1.109 60 S CA -0.546 57.807 58.200 0.255 0.000 1.099 60 S CB 1.754 65.278 63.200 0.539 0.000 1.004 60 S HN 0.753 nan 8.310 nan 0.000 0.475 61 A N 2.726 125.593 122.820 0.078 0.000 2.594 61 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 61 A C -0.873 176.694 177.584 -0.028 0.000 1.105 61 A CA -0.833 51.214 52.037 0.016 0.000 0.694 61 A CB 0.723 19.658 19.000 -0.108 0.000 1.291 61 A HN 0.722 nan 8.150 nan 0.000 0.410 62 L N 1.134 122.340 121.223 -0.028 0.000 2.483 62 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 62 L C 1.915 178.755 176.870 -0.050 0.000 1.213 62 L CA 0.422 55.235 54.840 -0.045 0.000 0.843 62 L CB 0.471 42.517 42.059 -0.021 0.000 1.107 62 L HN 1.067 nan 8.230 nan 0.000 0.487 63 G N 1.334 110.109 108.800 -0.043 0.000 2.450 63 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 63 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 63 G C 1.219 176.096 174.900 -0.039 0.000 1.130 63 G CA 0.742 45.820 45.100 -0.037 0.000 0.760 63 G HN 0.874 nan 8.290 nan 0.000 0.557 64 E N 0.365 120.545 120.200 -0.033 0.000 2.442 64 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 64 E C 0.181 176.759 176.600 -0.038 0.000 1.030 64 E CA 0.219 56.601 56.400 -0.029 0.000 0.869 64 E CB -0.565 29.125 29.700 -0.018 0.000 0.857 64 E HN 0.152 nan 8.360 nan 0.000 0.505 65 T N 2.633 117.154 114.554 -0.055 0.000 2.817 65 T HA 0.095 4.445 4.350 -0.000 0.000 0.295 65 T C -0.186 174.438 174.700 -0.126 0.000 0.958 65 T CA 0.292 62.348 62.100 -0.073 0.000 1.157 65 T CB 0.827 69.640 68.868 -0.091 0.000 0.898 65 T HN 0.050 nan 8.240 nan 0.000 0.536 66 T N 5.255 119.760 114.554 -0.082 0.000 2.814 66 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 66 T C 0.445 175.056 174.700 -0.149 0.000 0.956 66 T CA -0.206 61.842 62.100 -0.087 0.000 1.123 66 T CB 0.019 68.870 68.868 -0.029 0.000 0.902 66 T HN 0.409 nan 8.240 nan 0.000 0.528 67 I N 3.285 123.731 120.570 -0.206 0.000 2.359 67 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 67 I C 0.057 176.119 176.117 -0.092 0.000 1.018 67 I CA -0.806 60.337 61.300 -0.261 0.000 1.173 67 I CB 1.299 39.018 38.000 -0.468 0.000 1.326 67 I HN 0.481 nan 8.210 nan 0.000 0.462 68 D N 7.185 127.580 120.400 -0.009 0.000 2.435 68 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 68 D C 0.979 177.276 176.300 -0.004 0.000 1.215 68 D CA 0.074 54.077 54.000 0.004 0.000 0.947 68 D CB 0.770 41.588 40.800 0.030 0.000 1.048 68 D HN 0.468 nan 8.370 nan 0.000 0.512 69 L N 3.024 124.221 121.223 -0.044 0.000 2.275 69 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 69 L C 2.396 179.246 176.870 -0.033 0.000 1.119 69 L CA 0.716 55.507 54.840 -0.081 0.000 0.790 69 L CB -0.184 41.775 42.059 -0.166 0.000 0.919 69 L HN 0.351 nan 8.230 nan 0.000 0.443 70 K N 0.624 121.027 120.400 0.005 0.000 2.148 70 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 70 K C 1.603 178.285 176.600 0.137 0.000 1.050 70 K CA 1.235 57.550 56.287 0.046 0.000 0.942 70 K CB 0.219 32.745 32.500 0.043 0.000 0.724 70 K HN 0.266 nan 8.250 nan 0.000 0.446 71 K N -0.201 120.255 120.400 0.093 0.000 2.373 71 K HA 0.045 4.364 4.320 -0.000 0.000 0.200 71 K C 1.392 177.954 176.600 -0.063 0.000 1.054 71 K CA -0.147 56.181 56.287 0.069 0.000 1.065 71 K CB 0.379 32.923 32.500 0.073 0.000 0.886 71 K HN 0.004 nan 8.250 nan 0.000 0.546 72 L N 2.357 123.567 121.223 -0.022 0.000 2.201 72 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 72 L C 2.398 179.154 176.870 -0.189 0.000 1.105 72 L CA 1.793 56.587 54.840 -0.077 0.000 0.775 72 L CB -0.530 41.506 42.059 -0.038 0.000 0.913 72 L HN 0.324 nan 8.230 nan 0.000 0.440 73 H N -2.526 116.372 119.070 -0.287 0.000 2.421 73 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 73 H C 1.640 176.794 175.328 -0.289 0.000 1.087 73 H CA 1.741 57.577 56.048 -0.353 0.000 1.330 73 H CB -0.881 28.657 29.762 -0.374 0.000 1.388 73 H HN 0.503 nan 8.280 nan 0.000 0.526 74 H N 0.578 119.289 119.070 -0.599 0.000 2.423 74 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 74 H C 2.572 177.770 175.328 -0.216 0.000 1.075 74 H CA 1.255 57.077 56.048 -0.377 0.000 1.342 74 H CB 0.087 29.618 29.762 -0.385 0.000 1.395 74 H HN 0.275 nan 8.280 nan 0.000 0.530 75 V N 1.745 121.594 119.914 -0.108 0.000 2.346 75 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 75 V C 2.492 178.509 176.094 -0.129 0.000 1.037 75 V CA 1.695 63.926 62.300 -0.115 0.000 1.029 75 V CB -0.384 31.350 31.823 -0.147 0.000 0.663 75 V HN 0.406 nan 8.190 nan 0.000 0.454 76 I N -1.582 118.877 120.570 -0.186 0.000 3.883 76 I HA 0.505 4.675 4.170 -0.000 0.000 0.326 76 I C 1.376 177.442 176.117 -0.085 0.000 1.283 76 I CA 0.771 61.954 61.300 -0.195 0.000 1.161 76 I CB -0.154 37.578 38.000 -0.447 0.000 1.012 76 I HN 0.352 nan 8.210 nan 0.000 0.421 77 G N 2.373 111.135 108.800 -0.063 0.000 2.176 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 77 G C 0.212 175.166 174.900 0.089 0.000 1.024 77 G CA 0.439 45.556 45.100 0.029 0.000 0.755 77 G HN 0.810 nan 8.290 nan 0.000 0.507 78 S N -0.930 114.772 115.700 0.004 0.000 2.730 78 S HA 0.861 5.331 4.470 -0.000 0.000 0.284 78 S C 1.026 175.660 174.600 0.056 0.000 1.153 78 S CA 0.098 58.352 58.200 0.090 0.000 0.995 78 S CB 1.839 64.906 63.200 -0.223 0.000 1.058 78 S HN 1.605 nan 8.310 nan 0.000 0.552 79 G N -0.156 108.679 108.800 0.058 0.000 2.651 79 G HA2 0.378 4.338 3.960 -0.000 0.000 0.260 79 G HA3 0.378 4.338 3.960 -0.000 0.000 0.260 79 G C -0.303 174.478 174.900 -0.199 0.000 1.216 79 G CA -0.991 44.083 45.100 -0.044 0.000 0.913 79 G HN 0.797 nan 8.290 nan 0.000 0.535 80 R N -1.062 119.207 120.500 -0.384 0.000 2.640 80 R HA 0.123 4.463 4.340 -0.000 0.000 0.270 80 R C -0.192 175.928 176.300 -0.300 0.000 1.024 80 R CA 0.150 55.902 56.100 -0.581 0.000 1.085 80 R CB 0.255 30.252 30.300 -0.505 0.000 0.963 80 R HN 0.265 nan 8.270 nan 0.000 0.426 81 L N 1.617 122.670 121.223 -0.284 0.000 2.307 81 L HA 0.348 4.688 4.340 -0.000 0.000 0.282 81 L C -0.002 176.743 176.870 -0.209 0.000 1.051 81 L CA -0.221 54.482 54.840 -0.229 0.000 0.804 81 L CB 1.860 43.755 42.059 -0.272 0.000 1.197 81 L HN 0.642 nan 8.230 nan 0.000 0.431 82 S N 0.781 116.372 115.700 -0.182 0.000 2.671 82 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 82 S C -0.671 173.803 174.600 -0.210 0.000 1.116 82 S CA -0.673 57.437 58.200 -0.151 0.000 0.912 82 S CB 1.378 64.558 63.200 -0.034 0.000 1.130 82 S HN 0.184 nan 8.310 nan 0.000 0.501 83 F N 1.840 121.787 119.950 -0.007 0.000 2.518 83 F HA 0.423 4.950 4.527 -0.000 0.000 0.359 83 F C 1.460 177.267 175.800 0.013 0.000 1.118 83 F CA 0.242 58.253 58.000 0.018 0.000 1.287 83 F CB 0.192 39.227 39.000 0.058 0.000 1.132 83 F HN 0.665 nan 8.300 nan 0.000 0.587 84 G N 2.587 111.481 108.800 0.157 0.000 2.572 84 G HA2 0.480 4.440 3.960 -0.000 0.000 0.261 84 G HA3 0.480 4.440 3.960 -0.000 0.000 0.261 84 G C -2.622 172.481 174.900 0.338 0.000 1.197 84 G CA -1.227 43.924 45.100 0.085 0.000 0.870 84 G HN 0.397 nan 8.290 nan 0.000 0.548 85 P HA 0.139 nan 4.420 nan 0.000 0.278 85 P C 0.387 177.844 177.300 0.263 0.000 1.238 85 P CA -0.336 62.907 63.100 0.238 0.000 0.794 85 P CB 1.613 33.411 31.700 0.162 0.000 0.955 86 Q N 0.655 120.544 119.800 0.149 0.000 2.135 86 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 86 Q C 0.198 176.214 176.000 0.027 0.000 0.981 86 Q CA 1.438 57.283 55.803 0.070 0.000 0.856 86 Q CB 0.061 28.824 28.738 0.042 0.000 0.902 86 Q HN 0.513 nan 8.270 nan 0.000 0.425 91 E N -0.419 119.744 120.200 -0.061 0.000 2.077 91 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 91 E C 1.522 178.101 176.600 -0.035 0.000 0.989 91 E CA 2.325 58.705 56.400 -0.033 0.000 0.800 91 E CB 0.115 29.814 29.700 -0.001 0.000 0.746 91 E HN 0.672 nan 8.360 nan 0.000 0.452 92 T N -2.319 112.213 114.554 -0.035 0.000 3.040 92 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 92 T C 1.649 176.323 174.700 -0.044 0.000 1.064 92 T CA 0.205 62.299 62.100 -0.010 0.000 1.110 92 T CB 0.096 69.015 68.868 0.085 0.000 0.921 92 T HN 0.133 nan 8.240 nan 0.000 0.480 93 L N 0.182 121.341 121.223 -0.107 0.000 2.701 93 L HA 0.468 4.808 4.340 -0.000 0.000 0.238 93 L C 1.773 178.587 176.870 -0.094 0.000 1.106 93 L CA 0.147 54.928 54.840 -0.098 0.000 0.898 93 L CB 0.008 41.987 42.059 -0.133 0.000 1.188 93 L HN 0.492 nan 8.230 nan 0.000 0.508 94 G N 2.041 110.780 108.800 -0.102 0.000 2.249 94 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.273 94 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.273 94 G C 0.088 174.938 174.900 -0.084 0.000 1.036 94 G CA 0.537 45.585 45.100 -0.087 0.000 0.824 94 G HN 0.318 nan 8.290 nan 0.000 0.504 95 V N -3.066 116.789 119.914 -0.098 0.000 3.001 95 V HA 0.987 5.107 4.120 -0.000 0.000 0.314 95 V C 0.321 176.364 176.094 -0.085 0.000 1.099 95 V CA -0.031 62.222 62.300 -0.078 0.000 0.989 95 V CB 1.898 33.688 31.823 -0.055 0.000 1.040 95 V HN 1.067 nan 8.190 nan 0.000 0.434 96 T N 0.040 114.556 114.554 -0.064 0.000 2.936 96 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 96 T C -2.842 171.833 174.700 -0.041 0.000 1.003 96 T CA -2.251 59.817 62.100 -0.053 0.000 1.005 96 T CB 1.188 70.030 68.868 -0.043 0.000 1.097 96 T HN 0.684 nan 8.240 nan 0.000 0.532 97 P HA 0.235 nan 4.420 nan 0.000 0.263 97 P C 1.092 178.386 177.300 -0.009 0.000 1.175 97 P CA 1.499 64.591 63.100 -0.012 0.000 0.761 97 P CB 0.003 31.702 31.700 -0.002 0.000 0.794 98 G N 2.241 111.042 108.800 0.001 0.000 2.159 98 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 98 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 98 G C 0.694 175.589 174.900 -0.009 0.000 0.977 98 G CA 0.382 45.481 45.100 -0.002 0.000 0.652 98 G HN 0.646 nan 8.290 nan 0.000 0.531 99 S N -0.236 115.464 115.700 -0.000 0.000 2.751 99 S HA 0.536 5.006 4.470 -0.000 0.000 0.247 99 S C 0.697 175.370 174.600 0.122 0.000 1.103 99 S CA 0.352 58.560 58.200 0.013 0.000 1.090 99 S CB 0.068 63.216 63.200 -0.087 0.000 0.928 99 S HN 0.686 nan 8.310 nan 0.000 0.502 100 V N 2.038 122.039 119.914 0.145 0.000 2.715 100 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 100 V C 0.626 176.837 176.094 0.195 0.000 1.054 100 V CA 0.076 62.459 62.300 0.137 0.000 1.077 100 V CB 1.198 33.114 31.823 0.155 0.000 0.972 100 V HN 0.530 nan 8.190 nan 0.000 0.484 101 T N 2.119 116.762 114.554 0.147 0.000 3.047 101 T HA 0.523 4.873 4.350 -0.000 0.000 0.340 101 T C 0.645 175.324 174.700 -0.034 0.000 1.421 101 T CA 0.187 62.351 62.100 0.108 0.000 1.090 101 T CB 1.585 70.521 68.868 0.114 0.000 1.292 101 T HN 0.892 nan 8.240 nan 0.000 0.480 102 A N 2.917 125.570 122.820 -0.278 0.000 2.024 102 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 102 A C 1.578 179.012 177.584 -0.250 0.000 1.164 102 A CA 1.562 53.349 52.037 -0.416 0.000 0.643 102 A CB -0.842 17.658 19.000 -0.833 0.000 0.806 102 A HN 0.763 nan 8.150 nan 0.000 0.451 103 F N 0.341 120.115 119.950 -0.293 0.000 2.365 103 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 103 F C 2.468 178.252 175.800 -0.027 0.000 1.090 103 F CA 0.136 58.008 58.000 -0.213 0.000 1.408 103 F CB -1.337 37.511 39.000 -0.254 0.000 1.060 103 F HN 0.267 nan 8.300 nan 0.000 0.534 104 G N 0.143 109.008 108.800 0.107 0.000 2.498 104 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 104 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 104 G C 1.759 176.665 174.900 0.009 0.000 1.119 104 G CA 0.320 45.441 45.100 0.035 0.000 0.766 104 G HN 0.373 nan 8.290 nan 0.000 0.552 105 L N 0.860 122.100 121.223 0.028 0.000 2.261 105 L HA -0.096 4.244 4.340 -0.000 0.000 0.216 105 L C 2.747 179.536 176.870 -0.135 0.000 1.114 105 L CA 0.771 55.575 54.840 -0.060 0.000 0.777 105 L CB -0.455 41.517 42.059 -0.144 0.000 0.910 105 L HN 0.475 nan 8.230 nan 0.000 0.440 106 I N -2.940 117.560 120.570 -0.117 0.000 2.530 106 I HA -0.221 3.949 4.170 -0.000 0.000 0.257 106 I C 1.772 177.759 176.117 -0.217 0.000 1.179 106 I CA 1.502 62.625 61.300 -0.295 0.000 1.440 106 I CB -0.452 37.339 38.000 -0.349 0.000 1.087 106 I HN 0.249 nan 8.210 nan 0.000 0.440 107 N N 0.972 119.591 118.700 -0.135 0.000 2.412 107 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 107 N C 0.177 175.638 175.510 -0.082 0.000 1.101 107 N CA 0.527 53.514 53.050 -0.104 0.000 0.881 107 N CB -0.145 38.291 38.487 -0.085 0.000 0.969 107 N HN 0.451 nan 8.380 nan 0.000 0.459 108 D N 0.895 121.245 120.400 -0.084 0.000 2.741 108 D HA 0.045 4.685 4.640 -0.000 0.000 0.233 108 D C 1.272 177.533 176.300 -0.065 0.000 1.160 108 D CA -0.147 53.819 54.000 -0.057 0.000 1.003 108 D CB 0.045 40.820 40.800 -0.043 0.000 1.064 108 D HN 0.144 nan 8.370 nan 0.000 0.503 109 T N -1.170 113.348 114.554 -0.059 0.000 2.881 109 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 109 T C 1.261 175.936 174.700 -0.041 0.000 1.068 109 T CA 0.704 62.771 62.100 -0.054 0.000 1.131 109 T CB 0.036 68.877 68.868 -0.046 0.000 0.871 109 T HN 0.134 nan 8.240 nan 0.000 0.479 110 E N 1.058 121.238 120.200 -0.034 0.000 2.502 110 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 110 E C 0.282 176.860 176.600 -0.036 0.000 1.062 110 E CA 0.056 56.438 56.400 -0.029 0.000 0.867 110 E CB -0.086 29.601 29.700 -0.021 0.000 0.888 110 E HN 0.430 nan 8.360 nan 0.000 0.510 111 K N 0.385 120.759 120.400 -0.043 0.000 3.148 111 K HA -0.245 4.075 4.320 -0.000 0.000 0.267 111 K C 0.686 177.251 176.600 -0.058 0.000 0.996 111 K CA 0.380 56.636 56.287 -0.052 0.000 0.737 111 K CB -1.739 30.729 32.500 -0.053 0.000 1.308 111 K HN 0.251 nan 8.250 nan 0.000 0.470 112 R N -0.157 120.316 120.500 -0.045 0.000 2.240 112 R HA 0.033 4.373 4.340 -0.000 0.000 0.203 112 R C 0.513 176.762 176.300 -0.085 0.000 1.011 112 R CA 0.518 56.586 56.100 -0.053 0.000 1.007 112 R CB 0.564 30.857 30.300 -0.011 0.000 0.911 112 R HN 0.008 nan 8.270 nan 0.000 0.468 113 V N 2.258 122.141 119.914 -0.052 0.000 2.328 113 V HA 0.283 4.402 4.120 -0.000 0.000 0.278 113 V C 0.021 176.073 176.094 -0.071 0.000 1.021 113 V CA -0.676 61.604 62.300 -0.033 0.000 0.838 113 V CB 1.393 33.281 31.823 0.108 0.000 0.999 113 V HN 0.160 nan 8.190 nan 0.000 0.447 114 R N 3.420 123.774 120.500 -0.242 0.000 2.441 114 R HA 0.426 4.766 4.340 -0.000 0.000 0.284 114 R C -0.942 175.443 176.300 0.142 0.000 1.070 114 R CA -0.323 55.643 56.100 -0.222 0.000 1.047 114 R CB 1.037 30.852 30.300 -0.808 0.000 1.016 114 R HN 0.577 nan 8.270 nan 0.000 0.477 115 F N 3.001 122.994 119.950 0.072 0.000 2.444 115 F HA 0.362 4.889 4.527 -0.000 0.000 0.342 115 F C -0.867 175.062 175.800 0.215 0.000 1.121 115 F CA -0.951 57.143 58.000 0.157 0.000 0.997 115 F CB 1.289 40.351 39.000 0.104 0.000 1.130 115 F HN 0.077 nan 8.300 nan 0.000 0.454 116 V N 7.275 126.990 119.914 -0.332 0.000 2.495 116 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 116 V C -1.071 174.674 176.094 -0.581 0.000 1.031 116 V CA -0.801 61.332 62.300 -0.278 0.000 0.871 116 V CB 1.605 33.435 31.823 0.013 0.000 0.988 116 V HN 0.639 nan 8.190 nan 0.000 0.432 117 L N 4.161 125.151 121.223 -0.388 0.000 2.325 117 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 117 L C -0.233 176.641 176.870 0.007 0.000 1.004 117 L CA -0.202 54.506 54.840 -0.219 0.000 0.823 117 L CB 1.554 43.541 42.059 -0.121 0.000 1.236 117 L HN 0.708 nan 8.230 nan 0.000 0.415 118 D N 3.478 123.980 120.400 0.169 0.000 2.487 118 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 118 D C 1.082 177.452 176.300 0.118 0.000 1.154 118 D CA 0.516 54.687 54.000 0.285 0.000 0.876 118 D CB 1.010 41.976 40.800 0.277 0.000 1.161 118 D HN 0.652 nan 8.370 nan 0.000 0.478 119 K N 3.178 123.613 120.400 0.058 0.000 2.113 119 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 119 K C 1.619 178.251 176.600 0.055 0.000 1.047 119 K CA 1.455 57.761 56.287 0.032 0.000 0.928 119 K CB -0.122 32.377 32.500 -0.002 0.000 0.716 119 K HN 0.508 nan 8.250 nan 0.000 0.446 120 A N 0.869 123.734 122.820 0.076 0.000 2.015 120 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 120 A C 1.939 179.553 177.584 0.049 0.000 1.163 120 A CA 1.092 53.163 52.037 0.057 0.000 0.646 120 A CB -0.338 18.698 19.000 0.060 0.000 0.806 120 A HN 0.387 nan 8.150 nan 0.000 0.448 121 L N -0.794 120.467 121.223 0.064 0.000 2.162 121 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 121 L C 2.554 179.471 176.870 0.080 0.000 1.086 121 L CA 1.744 56.619 54.840 0.058 0.000 0.778 121 L CB -0.713 41.390 42.059 0.073 0.000 0.928 121 L HN 0.275 nan 8.230 nan 0.000 0.446 122 A N -0.961 121.912 122.820 0.088 0.000 2.024 122 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 122 A C 1.357 178.980 177.584 0.064 0.000 1.164 122 A CA 1.826 53.916 52.037 0.087 0.000 0.643 122 A CB -0.611 18.432 19.000 0.072 0.000 0.806 122 A HN 0.523 nan 8.150 nan 0.000 0.451 123 D N 0.025 120.454 120.400 0.049 0.000 2.491 123 D HA 0.253 4.893 4.640 -0.000 0.000 0.228 123 D C -0.450 175.867 176.300 0.029 0.000 1.183 123 D CA 0.224 54.246 54.000 0.036 0.000 0.827 123 D CB 0.309 41.127 40.800 0.029 0.000 0.989 123 D HN 0.169 nan 8.370 nan 0.000 0.494 124 S N 0.175 115.893 115.700 0.030 0.000 2.532 124 S HA 0.512 4.982 4.470 -0.000 0.000 0.301 124 S C -0.810 173.800 174.600 0.017 0.000 1.083 124 S CA -0.751 57.457 58.200 0.014 0.000 1.025 124 S CB 2.486 65.683 63.200 -0.006 0.000 1.056 124 S HN 0.011 nan 8.310 nan 0.000 0.494 125 D N 1.806 122.210 120.400 0.007 0.000 2.931 125 D HA 0.414 5.054 4.640 -0.000 0.000 0.215 125 D C -2.397 173.902 176.300 -0.001 0.000 1.297 125 D CA -0.993 53.013 54.000 0.010 0.000 0.892 125 D CB 1.895 42.706 40.800 0.018 0.000 1.642 125 D HN 0.240 nan 8.370 nan 0.000 0.560 126 P HA 0.377 nan 4.420 nan 0.000 0.293 126 P C -0.489 176.785 177.300 -0.044 0.000 1.298 126 P CA -0.456 62.639 63.100 -0.009 0.000 0.757 126 P CB 0.540 32.234 31.700 -0.010 0.000 1.262 127 V N -3.517 116.375 119.914 -0.035 0.000 2.914 127 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 127 V C -0.836 175.149 176.094 -0.181 0.000 1.084 127 V CA -0.897 61.323 62.300 -0.134 0.000 0.963 127 V CB 1.972 33.791 31.823 -0.007 0.000 1.025 127 V HN 0.514 nan 8.190 nan 0.000 0.432 128 N N 1.975 120.370 118.700 -0.508 0.000 2.295 128 N HA 0.735 5.475 4.740 -0.000 0.000 0.293 128 N C -1.803 173.323 175.510 -0.640 0.000 1.040 128 N CA -0.064 52.743 53.050 -0.405 0.000 0.840 128 N CB 2.495 40.629 38.487 -0.588 0.000 1.468 128 N HN 0.694 nan 8.380 nan 0.000 0.478 129 F N -0.102 119.759 119.950 -0.149 0.000 2.643 129 F HA 0.300 4.827 4.527 -0.000 0.000 0.314 129 F C 0.355 176.127 175.800 -0.047 0.000 1.096 129 F CA -0.869 56.959 58.000 -0.287 0.000 0.953 129 F CB 1.080 39.623 39.000 -0.762 0.000 1.345 129 F HN 0.258 nan 8.300 nan 0.000 0.468 130 H N 1.946 121.172 119.070 0.260 0.000 2.764 130 H HA 0.176 4.732 4.556 -0.000 0.000 0.341 130 H C -2.149 173.381 175.328 0.337 0.000 1.072 130 H CA -1.825 54.369 56.048 0.243 0.000 1.444 130 H CB 0.679 30.526 29.762 0.143 0.000 1.458 130 H HN 0.141 nan 8.280 nan 0.000 0.572 131 P HA 0.106 nan 4.420 nan 0.000 0.220 131 P C 0.128 177.466 177.300 0.063 0.000 1.806 131 P CA 0.012 63.277 63.100 0.275 0.000 0.976 131 P CB -0.337 31.479 31.700 0.193 0.000 1.952 132 L N -2.118 119.177 121.223 0.121 0.000 5.044 132 L HA -0.250 4.090 4.340 -0.000 0.000 0.412 132 L C 0.383 177.244 176.870 -0.016 0.000 0.971 132 L CA 1.152 56.005 54.840 0.023 0.000 1.411 132 L CB -1.716 40.303 42.059 -0.067 0.000 1.884 132 L HN 0.323 nan 8.230 nan 0.000 0.631 133 K N 0.637 121.025 120.400 -0.020 0.000 2.546 133 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 133 K C 0.369 176.815 176.600 -0.256 0.000 0.937 133 K CA -0.159 56.061 56.287 -0.113 0.000 0.833 133 K CB 1.003 33.440 32.500 -0.104 0.000 1.378 133 K HN 0.075 nan 8.250 nan 0.000 0.432 134 N N 1.321 119.755 118.700 -0.442 0.000 2.434 134 N HA -0.077 4.663 4.740 -0.000 0.000 0.196 134 N C -0.179 175.109 175.510 -0.370 0.000 1.183 134 N CA 0.159 52.714 53.050 -0.824 0.000 0.849 134 N CB 0.124 38.189 38.487 -0.704 0.000 0.992 134 N HN 0.574 nan 8.380 nan 0.000 0.460 135 D N -0.965 119.268 120.400 -0.278 0.000 2.395 135 D HA 0.373 5.013 4.640 -0.000 0.000 0.226 135 D C -0.175 175.824 176.300 -0.501 0.000 1.146 135 D CA -0.607 53.216 54.000 -0.295 0.000 0.830 135 D CB -0.111 40.600 40.800 -0.149 0.000 0.958 135 D HN 0.316 nan 8.370 nan 0.000 0.501 136 A N -0.940 121.583 122.820 -0.496 0.000 2.597 136 A HA 0.665 4.985 4.320 -0.000 0.000 0.292 136 A C -1.099 176.597 177.584 0.186 0.000 1.057 136 A CA -0.796 51.051 52.037 -0.317 0.000 0.674 136 A CB 1.345 20.327 19.000 -0.031 0.000 1.278 136 A HN -0.004 nan 8.150 nan 0.000 0.416 137 T N 1.503 116.266 114.554 0.349 0.000 2.881 137 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 137 T C -0.781 174.115 174.700 0.326 0.000 1.000 137 T CA -0.186 62.160 62.100 0.410 0.000 0.978 137 T CB 1.633 70.768 68.868 0.446 0.000 0.997 137 T HN 0.658 nan 8.240 nan 0.000 0.443 138 T N 2.671 117.438 114.554 0.355 0.000 2.792 138 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 138 T C -0.200 174.696 174.700 0.327 0.000 0.990 138 T CA -0.539 61.791 62.100 0.385 0.000 0.960 138 T CB 1.285 70.494 68.868 0.569 0.000 0.939 138 T HN 0.759 nan 8.240 nan 0.000 0.439 139 A N 3.000 125.944 122.820 0.206 0.000 2.301 139 A HA 0.837 5.157 4.320 -0.000 0.000 0.312 139 A C 0.100 177.757 177.584 0.121 0.000 1.182 139 A CA -0.619 51.494 52.037 0.127 0.000 0.826 139 A CB 0.389 19.422 19.000 0.054 0.000 1.134 139 A HN 0.923 nan 8.150 nan 0.000 0.501 140 V N 0.402 120.392 119.914 0.127 0.000 3.102 140 V HA 0.870 4.990 4.120 -0.000 0.000 0.312 140 V C 0.180 176.304 176.094 0.048 0.000 1.135 140 V CA -0.214 62.108 62.300 0.038 0.000 1.022 140 V CB 1.257 33.072 31.823 -0.013 0.000 1.056 140 V HN 1.349 nan 8.190 nan 0.000 0.436 141 S N 0.903 116.612 115.700 0.016 0.000 2.600 141 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 141 S C 0.940 175.578 174.600 0.064 0.000 1.325 141 S CA 0.708 58.925 58.200 0.029 0.000 1.002 141 S CB 1.185 64.393 63.200 0.013 0.000 0.921 141 S HN 1.098 nan 8.310 nan 0.000 0.554 142 Q N 1.535 121.374 119.800 0.065 0.000 2.061 142 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 142 Q C 2.207 178.262 176.000 0.092 0.000 0.984 142 Q CA 2.486 58.343 55.803 0.090 0.000 0.846 142 Q CB -1.218 27.563 28.738 0.072 0.000 0.902 142 Q HN 0.947 nan 8.270 nan 0.000 0.421 143 A N -0.236 122.622 122.820 0.065 0.000 1.940 143 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 143 A C 2.293 179.918 177.584 0.068 0.000 1.176 143 A CA 1.703 53.776 52.037 0.061 0.000 0.631 143 A CB -1.401 17.623 19.000 0.040 0.000 0.814 143 A HN 0.573 nan 8.150 nan 0.000 0.446 144 G N -0.119 108.713 108.800 0.053 0.000 2.421 144 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 144 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 144 G C 1.485 176.444 174.900 0.099 0.000 1.171 144 G CA 1.181 46.302 45.100 0.034 0.000 0.775 144 G HN 0.534 nan 8.290 nan 0.000 0.543 145 L N 0.719 122.029 121.223 0.145 0.000 2.012 145 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 145 L C 2.871 179.901 176.870 0.268 0.000 1.073 145 L CA 1.894 56.879 54.840 0.241 0.000 0.748 145 L CB -0.535 41.683 42.059 0.265 0.000 0.891 145 L HN 0.160 nan 8.230 nan 0.000 0.431 146 R N -0.950 119.665 120.500 0.191 0.000 2.092 146 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 146 R C 2.474 178.853 176.300 0.133 0.000 1.119 146 R CA 1.458 57.654 56.100 0.159 0.000 0.970 146 R CB -0.446 29.926 30.300 0.119 0.000 0.864 146 R HN 0.382 nan 8.270 nan 0.000 0.440 147 R N 0.263 120.839 120.500 0.126 0.000 2.081 147 R HA -0.171 4.168 4.340 -0.000 0.000 0.235 147 R C 2.063 178.435 176.300 0.121 0.000 1.131 147 R CA 1.546 57.702 56.100 0.094 0.000 0.960 147 R CB -0.308 30.042 30.300 0.084 0.000 0.856 147 R HN 0.161 nan 8.270 nan 0.000 0.436 148 F N 1.278 121.269 119.950 0.068 0.000 2.069 148 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 148 F C 1.783 177.657 175.800 0.124 0.000 1.113 148 F CA 1.672 59.773 58.000 0.168 0.000 1.214 148 F CB -0.426 38.722 39.000 0.247 0.000 0.978 148 F HN -0.020 nan 8.300 nan 0.000 0.474 149 L N 0.070 121.316 121.223 0.039 0.000 2.042 149 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 149 L C 2.830 179.625 176.870 -0.124 0.000 1.076 149 L CA 1.258 56.024 54.840 -0.124 0.000 0.749 149 L CB -1.325 40.762 42.059 0.047 0.000 0.893 149 L HN 0.291 nan 8.230 nan 0.000 0.432 150 A N 0.082 122.873 122.820 -0.050 0.000 1.902 150 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 150 A C 2.505 180.014 177.584 -0.123 0.000 1.181 150 A CA 1.745 53.748 52.037 -0.057 0.000 0.623 150 A CB -0.722 18.265 19.000 -0.022 0.000 0.818 150 A HN 0.408 nan 8.150 nan 0.000 0.443 151 A N -0.763 121.928 122.820 -0.215 0.000 2.067 151 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 151 A C 1.932 179.419 177.584 -0.162 0.000 1.158 151 A CA 1.272 53.081 52.037 -0.381 0.000 0.661 151 A CB -0.421 17.981 19.000 -0.995 0.000 0.801 151 A HN 0.472 nan 8.150 nan 0.000 0.452 152 L N -1.498 119.622 121.223 -0.172 0.000 2.567 152 L HA 0.208 4.548 4.340 -0.000 0.000 0.225 152 L C 1.580 178.371 176.870 -0.131 0.000 1.119 152 L CA 0.473 55.205 54.840 -0.181 0.000 0.871 152 L CB -0.082 41.743 42.059 -0.391 0.000 1.036 152 L HN 0.538 nan 8.230 nan 0.000 0.459 153 G N 0.839 109.577 108.800 -0.103 0.000 2.176 153 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 153 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 153 G C 0.051 174.917 174.900 -0.056 0.000 1.024 153 G CA 0.096 45.158 45.100 -0.063 0.000 0.755 153 G HN 0.126 nan 8.290 nan 0.000 0.507 154 V N 0.666 120.537 119.914 -0.072 0.000 2.348 154 V HA 0.398 4.518 4.120 -0.000 0.000 0.270 154 V C 0.590 176.708 176.094 0.040 0.000 1.037 154 V CA -0.438 61.842 62.300 -0.033 0.000 0.872 154 V CB 1.634 33.397 31.823 -0.101 0.000 1.002 154 V HN 0.450 nan 8.190 nan 0.000 0.464 155 E N 7.959 128.199 120.200 0.067 0.000 2.130 155 E HA 0.369 4.719 4.350 -0.000 0.000 0.284 155 E C -2.033 174.667 176.600 0.166 0.000 1.018 155 E CA -1.479 54.979 56.400 0.096 0.000 0.817 155 E CB 1.222 30.959 29.700 0.061 0.000 1.078 155 E HN 0.545 nan 8.360 nan 0.000 0.396 159 V N 3.936 123.690 119.914 -0.266 0.000 2.540 159 V HA 0.365 4.485 4.120 -0.000 0.000 0.302 159 V C -0.562 175.240 176.094 -0.486 0.000 1.035 159 V CA -0.450 61.562 62.300 -0.480 0.000 0.873 159 V CB 2.214 33.505 31.823 -0.886 0.000 0.992 159 V HN 0.678 nan 8.190 nan 0.000 0.428 160 D N 3.479 123.680 120.400 -0.332 0.000 2.393 160 D HA 0.218 4.858 4.640 -0.000 0.000 0.232 160 D C 0.501 176.675 176.300 -0.210 0.000 1.192 160 D CA -0.121 53.768 54.000 -0.185 0.000 0.882 160 D CB 0.789 41.531 40.800 -0.096 0.000 1.038 160 D HN 0.367 nan 8.370 nan 0.000 0.499 161 F N 2.375 122.305 119.950 -0.034 0.000 2.407 161 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 161 F C 2.360 178.142 175.800 -0.030 0.000 1.097 161 F CA 0.603 58.581 58.000 -0.038 0.000 1.422 161 F CB -0.128 38.850 39.000 -0.037 0.000 1.067 161 F HN 0.516 nan 8.300 nan 0.000 0.539 162 A N 0.115 123.014 122.820 0.132 0.000 1.872 162 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 162 A C 1.752 179.353 177.584 0.029 0.000 1.187 162 A CA 0.950 53.028 52.037 0.069 0.000 0.614 162 A CB -1.018 18.012 19.000 0.050 0.000 0.826 162 A HN 0.189 nan 8.150 nan 0.000 0.442 166 V N 2.401 122.237 119.914 -0.129 0.000 2.583 166 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 166 V C 0.420 176.463 176.094 -0.085 0.000 1.051 166 V CA -0.230 61.998 62.300 -0.120 0.000 1.010 166 V CB 0.917 32.690 31.823 -0.083 0.000 0.988 166 V HN 0.497 nan 8.190 nan 0.000 0.478 167 V N 2.014 121.881 119.914 -0.080 0.000 3.145 167 V HA 1.170 5.290 4.120 -0.000 0.000 0.311 167 V C 0.056 176.131 176.094 -0.031 0.000 1.238 167 V CA -0.054 62.214 62.300 -0.052 0.000 1.066 167 V CB 1.692 33.482 31.823 -0.054 0.000 1.144 167 V HN 1.197 nan 8.190 nan 0.000 0.465 168 G N 0.000 108.789 108.800 -0.018 0.000 5.446 168 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 168 G CA 0.000 nan 45.100 nan 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925