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 1hey_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKELKFLVVG NGGTGKSTVR NLLKELGFNN VEDAEDGVDA LNKLQAGGYG DATA SEQUENCE FVISDWNMPN MDGLELLKTI RADGAMSALP VLMVTAEAKK ENIIAAAQAG DATA SEQUENCE ASGYVVKPFT AATLEEKLNK IFEKLGM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.329 176.300 0.048 0.000 2.045 3 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 3 D CB 0.000 40.803 40.800 0.004 0.000 0.688 4 K N 0.113 120.511 120.400 -0.003 0.000 2.505 4 K HA 0.112 4.433 4.320 0.001 0.000 0.192 4 K C 0.884 177.571 176.600 0.145 0.000 1.025 4 K CA 0.337 56.609 56.287 -0.024 0.000 1.086 4 K CB 0.127 32.523 32.500 -0.174 0.000 0.840 4 K HN 0.323 nan 8.250 nan 0.000 0.514 5 E N 0.094 120.366 120.200 0.119 0.000 2.465 5 E HA 0.016 4.367 4.350 0.001 0.000 0.191 5 E C -0.231 176.447 176.600 0.130 0.000 1.053 5 E CA -0.173 56.293 56.400 0.109 0.000 0.869 5 E CB -0.004 29.725 29.700 0.049 0.000 0.977 5 E HN 0.104 nan 8.360 nan 0.000 0.483 6 L N 1.738 123.078 121.223 0.195 0.000 2.410 6 L HA 0.075 4.415 4.340 0.001 0.000 0.273 6 L C 0.196 177.118 176.870 0.087 0.000 1.144 6 L CA 0.351 55.253 54.840 0.103 0.000 0.863 6 L CB 0.443 42.551 42.059 0.081 0.000 1.140 6 L HN -0.280 nan 8.230 nan 0.000 0.463 7 K N 4.808 125.211 120.400 0.005 0.000 2.276 7 K HA 0.288 4.608 4.320 0.001 0.000 0.285 7 K C -1.068 175.555 176.600 0.040 0.000 1.062 7 K CA -0.351 55.984 56.287 0.080 0.000 0.918 7 K CB 0.401 32.915 32.500 0.023 0.000 1.055 7 K HN 0.430 nan 8.250 nan 0.000 0.477 8 F N 3.297 123.360 119.950 0.188 0.000 2.399 8 F HA 0.395 4.923 4.527 0.001 0.000 0.328 8 F C -0.021 175.892 175.800 0.189 0.000 1.084 8 F CA -0.899 57.184 58.000 0.138 0.000 1.053 8 F CB 1.004 39.986 39.000 -0.029 0.000 1.209 8 F HN 0.275 nan 8.300 nan 0.000 0.502 9 L N 3.066 124.412 121.223 0.205 0.000 2.404 9 L HA 0.583 4.923 4.340 0.001 0.000 0.272 9 L C -1.439 175.461 176.870 0.050 0.000 0.980 9 L CA -0.456 54.374 54.840 -0.015 0.000 0.836 9 L CB 1.568 43.343 42.059 -0.472 0.000 1.238 9 L HN 0.322 nan 8.230 nan 0.000 0.408 10 V N 6.300 126.252 119.914 0.063 0.000 2.304 10 V HA 0.353 4.473 4.120 0.001 0.000 0.262 10 V C 0.121 176.227 176.094 0.020 0.000 1.061 10 V CA -0.549 61.784 62.300 0.055 0.000 0.872 10 V CB 1.059 32.913 31.823 0.051 0.000 1.077 10 V HN 0.536 nan 8.190 nan 0.000 0.480 11 V N 4.472 124.390 119.914 0.008 0.000 2.686 11 V HA 0.887 5.007 4.120 0.001 0.000 0.295 11 V C 0.985 177.080 176.094 0.002 0.000 1.057 11 V CA 0.685 62.979 62.300 -0.010 0.000 1.012 11 V CB 0.645 32.449 31.823 -0.032 0.000 1.006 11 V HN 1.184 nan 8.190 nan 0.000 0.477 12 G N 3.343 112.141 108.800 -0.003 0.000 2.660 12 G HA2 -0.246 3.714 3.960 0.001 0.000 0.247 12 G HA3 -0.246 3.714 3.960 0.001 0.000 0.247 12 G C 0.723 175.628 174.900 0.008 0.000 1.328 12 G CA 0.260 45.361 45.100 0.003 0.000 0.884 12 G HN 0.932 nan 8.290 nan 0.000 0.531 13 N N 1.038 119.744 118.700 0.010 0.000 2.205 13 N HA -0.027 4.713 4.740 0.001 0.000 0.186 13 N C 2.034 177.547 175.510 0.005 0.000 1.015 13 N CA 2.481 55.535 53.050 0.007 0.000 0.862 13 N CB -0.635 37.856 38.487 0.006 0.000 0.986 13 N HN 2.519 nan 8.380 nan 0.000 0.429 14 G N 0.036 108.843 108.800 0.013 0.000 2.203 14 G HA2 -0.231 3.730 3.960 0.001 0.000 0.263 14 G HA3 -0.231 3.730 3.960 0.001 0.000 0.263 14 G C 0.309 175.196 174.900 -0.021 0.000 1.012 14 G CA 0.706 45.811 45.100 0.009 0.000 0.749 14 G HN 0.759 nan 8.290 nan 0.000 0.512 15 G N -1.429 107.350 108.800 -0.034 0.000 2.476 15 G HA2 0.616 4.576 3.960 0.001 0.000 0.269 15 G HA3 0.616 4.576 3.960 0.001 0.000 0.269 15 G C 0.917 175.738 174.900 -0.133 0.000 1.195 15 G CA 0.817 45.876 45.100 -0.069 0.000 0.843 15 G HN 1.168 nan 8.290 nan 0.000 0.545 16 T N -2.714 111.714 114.554 -0.210 0.000 3.016 16 T HA 0.480 4.831 4.350 0.001 0.000 0.271 16 T C 1.389 175.891 174.700 -0.329 0.000 0.968 16 T CA 0.932 62.785 62.100 -0.412 0.000 0.891 16 T CB 0.565 69.038 68.868 -0.659 0.000 1.149 16 T HN 1.909 nan 8.240 nan 0.000 0.524 17 G N 2.163 110.849 108.800 -0.190 0.000 3.435 17 G HA2 -0.107 3.854 3.960 0.001 0.000 0.197 17 G HA3 -0.107 3.854 3.960 0.001 0.000 0.197 17 G C 0.431 175.271 174.900 -0.099 0.000 1.497 17 G CA -0.010 45.011 45.100 -0.132 0.000 1.043 17 G HN 0.426 nan 8.290 nan 0.000 0.466 18 K N 0.169 120.502 120.400 -0.112 0.000 2.533 18 K HA 0.670 4.990 4.320 0.001 0.000 0.202 18 K C 0.020 176.572 176.600 -0.080 0.000 1.096 18 K CA 0.492 56.732 56.287 -0.078 0.000 1.056 18 K CB 1.591 34.054 32.500 -0.062 0.000 0.890 18 K HN 0.256 nan 8.250 nan 0.000 0.552 19 S N -0.997 114.638 115.700 -0.108 0.000 2.815 19 S HA 0.347 4.817 4.470 0.001 0.000 0.296 19 S C -1.582 172.955 174.600 -0.105 0.000 1.224 19 S CA -0.518 57.625 58.200 -0.095 0.000 0.938 19 S CB 1.719 64.863 63.200 -0.092 0.000 1.285 19 S HN 0.031 nan 8.310 nan 0.000 0.549 20 T N 0.410 114.913 114.554 -0.085 0.000 2.900 20 T HA 0.515 4.866 4.350 0.001 0.000 0.295 20 T C 1.063 175.730 174.700 -0.055 0.000 1.044 20 T CA -0.370 61.689 62.100 -0.068 0.000 0.995 20 T CB 1.208 70.052 68.868 -0.039 0.000 1.072 20 T HN 0.252 nan 8.240 nan 0.000 0.473 21 V N 4.339 124.235 119.914 -0.030 0.000 2.324 21 V HA -0.158 3.963 4.120 0.001 0.000 0.250 21 V C 2.719 178.786 176.094 -0.045 0.000 1.060 21 V CA 2.565 64.864 62.300 -0.002 0.000 1.042 21 V CB -0.769 31.072 31.823 0.030 0.000 0.650 21 V HN 0.866 nan 8.190 nan 0.000 0.450 22 R N 0.228 120.705 120.500 -0.038 0.000 2.120 22 R HA -0.186 4.154 4.340 0.001 0.000 0.234 22 R C 2.049 178.328 176.300 -0.034 0.000 1.123 22 R CA 2.118 58.194 56.100 -0.041 0.000 0.975 22 R CB -0.282 30.012 30.300 -0.009 0.000 0.866 22 R HN 0.577 nan 8.270 nan 0.000 0.446 23 N N -0.077 118.607 118.700 -0.028 0.000 2.216 23 N HA -0.036 4.704 4.740 0.001 0.000 0.183 23 N C 1.512 177.011 175.510 -0.018 0.000 1.017 23 N CA 1.081 54.119 53.050 -0.021 0.000 0.861 23 N CB 0.038 38.510 38.487 -0.025 0.000 0.986 23 N HN 0.172 nan 8.380 nan 0.000 0.428 24 L N 0.004 121.214 121.223 -0.022 0.000 2.156 24 L HA -0.040 4.301 4.340 0.001 0.000 0.208 24 L C 1.836 178.703 176.870 -0.004 0.000 1.095 24 L CA 0.582 55.421 54.840 -0.003 0.000 0.770 24 L CB -0.293 41.781 42.059 0.025 0.000 0.914 24 L HN 0.217 nan 8.230 nan 0.000 0.439 25 L N -0.096 121.094 121.223 -0.053 0.000 2.093 25 L HA -0.202 4.139 4.340 0.001 0.000 0.208 25 L C 2.649 179.555 176.870 0.059 0.000 1.085 25 L CA 1.206 56.004 54.840 -0.069 0.000 0.755 25 L CB -0.377 41.500 42.059 -0.304 0.000 0.904 25 L HN 0.236 nan 8.230 nan 0.000 0.435 26 K N 0.311 120.723 120.400 0.021 0.000 2.209 26 K HA -0.179 4.142 4.320 0.001 0.000 0.204 26 K C 1.748 178.355 176.600 0.012 0.000 1.048 26 K CA 1.217 57.519 56.287 0.026 0.000 0.940 26 K CB 0.162 32.669 32.500 0.012 0.000 0.729 26 K HN 0.418 nan 8.250 nan 0.000 0.451 27 E N 0.195 120.403 120.200 0.013 0.000 2.170 27 E HA -0.083 4.268 4.350 0.001 0.000 0.191 27 E C 1.763 178.363 176.600 0.001 0.000 0.981 27 E CA 0.521 56.923 56.400 0.004 0.000 0.830 27 E CB 0.109 29.815 29.700 0.009 0.000 0.775 27 E HN 0.285 nan 8.360 nan 0.000 0.470 28 L N -0.220 121.022 121.223 0.032 0.000 2.478 28 L HA 0.081 4.421 4.340 0.001 0.000 0.223 28 L C 1.483 178.266 176.870 -0.145 0.000 1.140 28 L CA 0.737 55.591 54.840 0.022 0.000 0.842 28 L CB -0.058 42.108 42.059 0.179 0.000 0.953 28 L HN 0.360 nan 8.230 nan 0.000 0.452 29 G N -0.796 107.923 108.800 -0.135 0.000 2.192 29 G HA2 -0.235 3.726 3.960 0.001 0.000 0.193 29 G HA3 -0.235 3.726 3.960 0.001 0.000 0.193 29 G C -0.050 174.695 174.900 -0.259 0.000 0.999 29 G CA -0.715 44.248 45.100 -0.229 0.000 0.659 29 G HN 0.132 nan 8.290 nan 0.000 0.503 30 F N 1.965 121.903 119.950 -0.019 0.000 2.377 30 F HA 0.487 5.015 4.527 0.001 0.000 0.360 30 F C 1.131 176.926 175.800 -0.009 0.000 1.147 30 F CA -0.892 57.107 58.000 -0.001 0.000 1.170 30 F CB 1.061 39.998 39.000 -0.105 0.000 1.339 30 F HN -0.103 nan 8.300 nan 0.000 0.552 31 N N 0.834 119.638 118.700 0.174 0.000 2.409 31 N HA -0.079 4.661 4.740 0.001 0.000 0.174 31 N C 0.517 176.113 175.510 0.142 0.000 1.037 31 N CA 0.410 53.530 53.050 0.117 0.000 0.898 31 N CB -0.080 38.447 38.487 0.067 0.000 1.010 31 N HN 0.270 nan 8.380 nan 0.000 0.445 32 N N 1.433 120.253 118.700 0.201 0.000 2.671 32 N HA 0.084 4.825 4.740 0.001 0.000 0.274 32 N C -1.381 174.282 175.510 0.255 0.000 1.188 32 N CA 0.192 53.357 53.050 0.192 0.000 1.065 32 N CB -0.142 38.456 38.487 0.184 0.000 1.415 32 N HN -0.196 nan 8.380 nan 0.000 0.511 33 V N 1.387 121.423 119.914 0.203 0.000 2.841 33 V HA 0.464 4.585 4.120 0.001 0.000 0.310 33 V C -0.016 176.190 176.094 0.188 0.000 1.090 33 V CA -0.900 61.538 62.300 0.229 0.000 0.930 33 V CB 2.478 34.388 31.823 0.145 0.000 1.014 33 V HN 0.343 nan 8.190 nan 0.000 0.425 34 E N 1.216 121.559 120.200 0.239 0.000 2.378 34 E HA 0.641 4.992 4.350 0.001 0.000 0.265 34 E C -1.757 174.930 176.600 0.145 0.000 0.932 34 E CA -0.762 55.759 56.400 0.202 0.000 0.795 34 E CB 2.633 32.511 29.700 0.296 0.000 1.296 34 E HN 0.968 nan 8.360 nan 0.000 0.438 35 D N -0.431 120.028 120.400 0.097 0.000 2.477 35 D HA 0.744 5.385 4.640 0.001 0.000 0.234 35 D C -1.326 174.991 176.300 0.027 0.000 1.048 35 D CA -0.852 53.180 54.000 0.052 0.000 0.959 35 D CB 1.659 42.484 40.800 0.042 0.000 1.408 35 D HN 0.464 nan 8.370 nan 0.000 0.496 36 A N -0.253 122.570 122.820 0.004 0.000 2.556 36 A HA 0.554 4.875 4.320 0.001 0.000 0.294 36 A C 0.118 177.698 177.584 -0.007 0.000 1.091 36 A CA -0.775 51.257 52.037 -0.008 0.000 0.704 36 A CB 1.344 20.322 19.000 -0.036 0.000 1.300 36 A HN 0.727 nan 8.150 nan 0.000 0.406 37 E N 0.013 120.208 120.200 -0.008 0.000 2.307 37 E HA 0.235 4.585 4.350 0.001 0.000 0.195 37 E C -0.266 176.325 176.600 -0.015 0.000 0.975 37 E CA 0.754 57.150 56.400 -0.008 0.000 0.878 37 E CB 0.111 29.809 29.700 -0.004 0.000 0.845 37 E HN 0.728 nan 8.360 nan 0.000 0.488 38 D N -1.593 118.793 120.400 -0.023 0.000 2.692 38 D HA 0.183 4.823 4.640 0.001 0.000 0.303 38 D C 0.872 177.145 176.300 -0.044 0.000 1.278 38 D CA -0.335 53.645 54.000 -0.033 0.000 0.852 38 D CB 0.265 41.047 40.800 -0.030 0.000 1.375 38 D HN -0.122 nan 8.370 nan 0.000 0.453 39 G N -0.617 108.148 108.800 -0.058 0.000 2.450 39 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 39 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 39 G C 1.272 176.142 174.900 -0.051 0.000 1.130 39 G CA 1.263 46.324 45.100 -0.065 0.000 0.760 39 G HN 0.304 nan 8.290 nan 0.000 0.557 40 V N 0.991 120.880 119.914 -0.041 0.000 2.379 40 V HA -0.122 3.999 4.120 0.001 0.000 0.245 40 V C 2.495 178.574 176.094 -0.025 0.000 1.044 40 V CA 2.095 64.377 62.300 -0.031 0.000 1.036 40 V CB -0.254 31.554 31.823 -0.025 0.000 0.664 40 V HN 0.390 nan 8.190 nan 0.000 0.453 41 D N 0.449 120.834 120.400 -0.024 0.000 2.117 41 D HA -0.125 4.515 4.640 0.001 0.000 0.197 41 D C 2.140 178.425 176.300 -0.025 0.000 0.987 41 D CA 1.573 55.563 54.000 -0.017 0.000 0.829 41 D CB -0.095 40.698 40.800 -0.013 0.000 0.961 41 D HN 0.339 nan 8.370 nan 0.000 0.460 42 A N 0.517 123.312 122.820 -0.042 0.000 1.865 42 A HA -0.139 4.181 4.320 0.001 0.000 0.217 42 A C 2.543 180.089 177.584 -0.064 0.000 1.191 42 A CA 1.458 53.453 52.037 -0.069 0.000 0.623 42 A CB -1.069 17.883 19.000 -0.079 0.000 0.826 42 A HN 0.374 nan 8.150 nan 0.000 0.444 43 L N -0.448 120.747 121.223 -0.047 0.000 2.127 43 L HA -0.238 4.103 4.340 0.001 0.000 0.211 43 L C 2.517 179.380 176.870 -0.013 0.000 1.089 43 L CA 1.671 56.491 54.840 -0.033 0.000 0.757 43 L CB -0.619 41.421 42.059 -0.031 0.000 0.899 43 L HN 0.601 nan 8.230 nan 0.000 0.434 44 N N 0.391 119.087 118.700 -0.006 0.000 2.080 44 N HA -0.181 4.559 4.740 0.001 0.000 0.189 44 N C 1.778 177.308 175.510 0.033 0.000 1.036 44 N CA 1.405 54.462 53.050 0.011 0.000 0.846 44 N CB 0.054 38.546 38.487 0.009 0.000 1.015 44 N HN 0.114 nan 8.380 nan 0.000 0.423 45 K N 0.047 120.469 120.400 0.036 0.000 2.147 45 K HA -0.057 4.264 4.320 0.001 0.000 0.205 45 K C 1.869 178.561 176.600 0.153 0.000 1.049 45 K CA 0.782 57.124 56.287 0.092 0.000 0.936 45 K CB -0.221 32.325 32.500 0.076 0.000 0.722 45 K HN 0.299 nan 8.250 nan 0.000 0.446 46 L N 1.135 122.393 121.223 0.058 0.000 2.353 46 L HA -0.170 4.170 4.340 0.001 0.000 0.220 46 L C 2.190 179.131 176.870 0.119 0.000 1.133 46 L CA 0.721 55.613 54.840 0.087 0.000 0.798 46 L CB -0.202 41.848 42.059 -0.015 0.000 0.922 46 L HN 0.184 nan 8.230 nan 0.000 0.445 47 Q N -0.486 119.363 119.800 0.081 0.000 2.378 47 Q HA 0.009 4.350 4.340 0.001 0.000 0.205 47 Q C 2.286 178.325 176.000 0.064 0.000 0.954 47 Q CA 1.052 56.890 55.803 0.058 0.000 0.901 47 Q CB -0.033 28.727 28.738 0.036 0.000 0.981 47 Q HN 0.480 nan 8.270 nan 0.000 0.483 48 A N 0.749 123.624 122.820 0.092 0.000 2.121 48 A HA 0.255 4.575 4.320 0.001 0.000 0.218 48 A C 1.129 178.736 177.584 0.039 0.000 1.154 48 A CA 0.998 53.072 52.037 0.062 0.000 0.679 48 A CB -0.604 18.440 19.000 0.074 0.000 0.795 48 A HN 0.385 nan 8.150 nan 0.000 0.458 49 G N -2.697 106.153 108.800 0.083 0.000 2.916 49 G HA2 0.318 4.278 3.960 0.001 0.000 0.533 49 G HA3 0.318 4.278 3.960 0.001 0.000 0.533 49 G C 1.105 175.978 174.900 -0.044 0.000 1.516 49 G CA 0.328 45.460 45.100 0.054 0.000 0.944 49 G HN 2.120 nan 8.290 nan 0.000 0.555 50 G N -1.792 106.983 108.800 -0.041 0.000 2.179 50 G HA2 -0.054 3.906 3.960 0.001 0.000 0.220 50 G HA3 -0.054 3.906 3.960 0.001 0.000 0.220 50 G C 0.368 175.159 174.900 -0.181 0.000 0.990 50 G CA 0.950 45.971 45.100 -0.131 0.000 0.646 50 G HN 1.554 nan 8.290 nan 0.000 0.517 51 Y N -0.383 119.916 120.300 -0.002 0.000 2.374 51 Y HA 0.540 5.090 4.550 0.001 0.000 0.322 51 Y C 1.590 177.473 175.900 -0.028 0.000 1.275 51 Y CA 0.604 58.699 58.100 -0.009 0.000 1.307 51 Y CB 1.750 40.211 38.460 0.002 0.000 1.282 51 Y HN 0.114 nan 8.280 nan 0.000 0.509 52 G N -0.105 108.770 108.800 0.125 0.000 3.443 52 G HA2 0.204 4.165 3.960 0.001 0.000 0.252 52 G HA3 0.204 4.165 3.960 0.001 0.000 0.252 52 G C -1.111 173.817 174.900 0.048 0.000 1.015 52 G CA 0.216 45.342 45.100 0.043 0.000 0.891 52 G HN 0.346 nan 8.290 nan 0.000 0.510 53 F N 0.465 120.299 119.950 -0.193 0.000 2.672 53 F HA 0.584 5.111 4.527 0.001 0.000 0.311 53 F C -1.500 174.209 175.800 -0.153 0.000 1.113 53 F CA -1.176 56.681 58.000 -0.239 0.000 0.996 53 F CB 1.838 40.502 39.000 -0.559 0.000 1.286 53 F HN -0.078 nan 8.300 nan 0.000 0.441 54 V N 5.770 125.862 119.914 0.295 0.000 2.735 54 V HA 0.606 4.727 4.120 0.001 0.000 0.310 54 V C -0.581 175.697 176.094 0.307 0.000 1.061 54 V CA -0.762 61.652 62.300 0.189 0.000 0.913 54 V CB 2.253 34.082 31.823 0.010 0.000 1.005 54 V HN 0.587 nan 8.190 nan 0.000 0.428 55 I N 2.960 123.662 120.570 0.220 0.000 2.439 55 I HA 0.542 4.712 4.170 0.001 0.000 0.285 55 I C -0.360 175.812 176.117 0.091 0.000 1.021 55 I CA -0.076 61.334 61.300 0.184 0.000 1.091 55 I CB 1.945 40.050 38.000 0.175 0.000 1.242 55 I HN 0.669 nan 8.210 nan 0.000 0.439 56 S N 4.190 119.930 115.700 0.067 0.000 2.568 56 S HA 0.496 4.967 4.470 0.001 0.000 0.293 56 S C -0.985 173.644 174.600 0.049 0.000 1.089 56 S CA -0.615 57.607 58.200 0.037 0.000 0.945 56 S CB 1.972 65.174 63.200 0.002 0.000 1.077 56 S HN 0.505 nan 8.310 nan 0.000 0.485 57 D N 1.946 122.370 120.400 0.041 0.000 2.339 57 D HA 0.206 4.846 4.640 0.001 0.000 0.245 57 D C 0.541 176.901 176.300 0.101 0.000 1.115 57 D CA -0.323 53.720 54.000 0.072 0.000 0.917 57 D CB 0.442 41.272 40.800 0.050 0.000 1.192 57 D HN 0.653 nan 8.370 nan 0.000 0.428 58 W N 1.328 122.597 121.300 -0.051 0.000 2.444 58 W HA -0.024 4.636 4.660 0.000 0.000 0.308 58 W C -0.163 176.349 176.519 -0.011 0.000 1.183 58 W CA 0.383 57.707 57.345 -0.035 0.000 1.340 58 W CB 0.191 29.632 29.460 -0.031 0.000 1.138 58 W HN 0.261 nan 8.180 nan 0.000 0.510 59 N N 1.198 120.005 118.700 0.177 0.000 2.414 59 N HA 0.263 5.004 4.740 0.001 0.000 0.256 59 N C -0.720 174.799 175.510 0.015 0.000 1.029 59 N CA 0.620 53.713 53.050 0.071 0.000 0.948 59 N CB 0.794 39.358 38.487 0.129 0.000 1.102 59 N HN -0.093 nan 8.380 nan 0.000 0.496 60 M N 1.957 121.536 119.600 -0.035 0.000 2.520 60 M HA 0.460 4.940 4.480 0.001 0.000 0.283 60 M C -2.496 173.781 176.300 -0.038 0.000 1.237 60 M CA -1.712 53.568 55.300 -0.033 0.000 0.885 60 M CB 2.778 35.349 32.600 -0.047 0.000 1.727 60 M HN 0.236 nan 8.290 nan 0.000 0.468 61 P HA 0.263 nan 4.420 nan 0.000 0.274 61 P C -0.471 176.810 177.300 -0.031 0.000 1.237 61 P CA 0.124 63.211 63.100 -0.023 0.000 0.793 61 P CB 0.692 32.383 31.700 -0.014 0.000 0.977 62 N N -1.347 117.336 118.700 -0.029 0.000 2.124 62 N HA -0.226 4.514 4.740 0.001 0.000 0.216 62 N C 0.298 175.782 175.510 -0.043 0.000 0.473 62 N CA 1.895 54.926 53.050 -0.031 0.000 4.165 62 N CB -1.081 37.390 38.487 -0.027 0.000 0.769 62 N HN 0.596 nan 8.380 nan 0.000 0.240 63 M N 1.861 121.427 119.600 -0.056 0.000 2.238 63 M HA 0.193 4.674 4.480 0.001 0.000 0.278 63 M C -1.502 174.734 176.300 -0.108 0.000 1.040 63 M CA -0.560 54.693 55.300 -0.077 0.000 0.969 63 M CB 1.588 34.146 32.600 -0.070 0.000 1.694 63 M HN 0.237 nan 8.290 nan 0.000 0.472 64 D N 2.934 123.242 120.400 -0.152 0.000 2.447 64 D HA 0.430 5.070 4.640 0.001 0.000 0.265 64 D C 1.179 177.301 176.300 -0.297 0.000 1.250 64 D CA -0.024 53.837 54.000 -0.231 0.000 1.046 64 D CB 0.387 41.002 40.800 -0.308 0.000 1.095 64 D HN 0.624 nan 8.370 nan 0.000 0.555 65 G N -0.865 107.672 108.800 -0.438 0.000 2.418 65 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 65 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 65 G C 1.311 175.910 174.900 -0.500 0.000 1.158 65 G CA 0.809 45.649 45.100 -0.433 0.000 0.771 65 G HN 0.394 nan 8.290 nan 0.000 0.545 66 L N 0.457 121.211 121.223 -0.782 0.000 2.046 66 L HA 0.058 4.399 4.340 0.001 0.000 0.208 66 L C 2.619 179.346 176.870 -0.238 0.000 1.077 66 L CA 2.262 56.801 54.840 -0.502 0.000 0.747 66 L CB -0.528 41.226 42.059 -0.509 0.000 0.896 66 L HN 0.372 nan 8.230 nan 0.000 0.432 67 E N -1.027 119.043 120.200 -0.217 0.000 2.072 67 E HA -0.248 4.102 4.350 0.001 0.000 0.191 67 E C 2.158 178.691 176.600 -0.112 0.000 0.985 67 E CA 1.216 57.537 56.400 -0.130 0.000 0.801 67 E CB -0.186 29.446 29.700 -0.114 0.000 0.750 67 E HN 0.411 nan 8.360 nan 0.000 0.452 68 L N 0.991 122.134 121.223 -0.134 0.000 1.970 68 L HA -0.204 4.137 4.340 0.001 0.000 0.212 68 L C 2.293 179.112 176.870 -0.085 0.000 1.071 68 L CA 1.684 56.462 54.840 -0.103 0.000 0.751 68 L CB -0.827 41.166 42.059 -0.110 0.000 0.889 68 L HN 0.262 nan 8.230 nan 0.000 0.432 69 L N -0.130 121.038 121.223 -0.093 0.000 2.042 69 L HA -0.241 4.099 4.340 0.001 0.000 0.210 69 L C 2.396 179.241 176.870 -0.043 0.000 1.076 69 L CA 1.981 56.787 54.840 -0.058 0.000 0.749 69 L CB -0.795 41.242 42.059 -0.037 0.000 0.893 69 L HN 0.331 nan 8.230 nan 0.000 0.432 70 K N -1.402 118.970 120.400 -0.047 0.000 2.211 70 K HA -0.060 4.261 4.320 0.001 0.000 0.203 70 K C 1.792 178.373 176.600 -0.031 0.000 1.050 70 K CA 1.512 57.781 56.287 -0.030 0.000 0.945 70 K CB -0.265 32.218 32.500 -0.029 0.000 0.732 70 K HN 0.411 nan 8.250 nan 0.000 0.451 71 T N 1.514 116.044 114.554 -0.040 0.000 2.896 71 T HA 0.035 4.385 4.350 0.001 0.000 0.263 71 T C 1.876 176.557 174.700 -0.032 0.000 1.050 71 T CA 0.703 62.782 62.100 -0.035 0.000 1.140 71 T CB -0.019 68.824 68.868 -0.041 0.000 0.877 71 T HN 0.114 nan 8.240 nan 0.000 0.457 72 I N 0.640 121.187 120.570 -0.037 0.000 2.315 72 I HA -0.102 4.069 4.170 0.001 0.000 0.248 72 I C 2.717 178.816 176.117 -0.030 0.000 1.117 72 I CA 0.850 62.129 61.300 -0.036 0.000 1.404 72 I CB -0.184 37.789 38.000 -0.046 0.000 1.071 72 I HN 0.028 nan 8.210 nan 0.000 0.419 73 R N 0.855 121.337 120.500 -0.029 0.000 2.115 73 R HA -0.018 4.323 4.340 0.001 0.000 0.230 73 R C 2.143 178.432 176.300 -0.018 0.000 1.111 73 R CA 1.370 57.456 56.100 -0.023 0.000 0.976 73 R CB -0.612 29.677 30.300 -0.019 0.000 0.870 73 R HN 0.341 nan 8.270 nan 0.000 0.445 74 A N 0.636 123.446 122.820 -0.018 0.000 2.081 74 A HA -0.038 4.283 4.320 0.001 0.000 0.214 74 A C 0.719 178.295 177.584 -0.013 0.000 1.158 74 A CA -0.051 51.977 52.037 -0.014 0.000 0.724 74 A CB -0.027 18.965 19.000 -0.014 0.000 0.826 74 A HN 0.072 nan 8.150 nan 0.000 0.463 75 D N 0.616 121.007 120.400 -0.015 0.000 2.363 75 D HA 0.210 4.850 4.640 0.001 0.000 0.263 75 D C 1.390 177.684 176.300 -0.010 0.000 1.258 75 D CA 0.679 54.672 54.000 -0.012 0.000 0.907 75 D CB 1.121 41.913 40.800 -0.012 0.000 1.107 75 D HN 0.138 nan 8.370 nan 0.000 0.495 76 G N 3.221 112.017 108.800 -0.007 0.000 2.501 76 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 76 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 76 G C 1.324 176.221 174.900 -0.005 0.000 1.114 76 G CA 0.893 45.989 45.100 -0.006 0.000 0.757 76 G HN 0.581 nan 8.290 nan 0.000 0.559 77 A N 0.776 123.594 122.820 -0.003 0.000 1.935 77 A HA 0.277 4.597 4.320 0.001 0.000 0.214 77 A C 2.114 179.698 177.584 0.000 0.000 1.178 77 A CA 1.394 53.431 52.037 0.000 0.000 0.640 77 A CB -0.160 18.843 19.000 0.004 0.000 0.825 77 A HN 0.557 nan 8.150 nan 0.000 0.447 78 M N -1.171 118.426 119.600 -0.004 0.000 2.705 78 M HA 0.252 4.733 4.480 0.001 0.000 0.387 78 M C 0.858 177.146 176.300 -0.020 0.000 1.204 78 M CA 0.583 55.878 55.300 -0.008 0.000 0.905 78 M CB 0.272 32.871 32.600 -0.002 0.000 1.394 78 M HN 0.197 nan 8.290 nan 0.000 0.515 79 S N 0.617 116.306 115.700 -0.019 0.000 2.447 79 S HA 0.082 4.552 4.470 0.001 0.000 0.233 79 S C 1.600 176.182 174.600 -0.031 0.000 1.006 79 S CA 0.816 59.002 58.200 -0.024 0.000 0.957 79 S CB -0.290 62.899 63.200 -0.018 0.000 0.773 79 S HN 0.645 nan 8.310 nan 0.000 0.507 80 A N 0.405 123.207 122.820 -0.030 0.000 2.307 80 A HA 0.516 4.837 4.320 0.001 0.000 0.218 80 A C 0.516 178.064 177.584 -0.060 0.000 1.228 80 A CA -0.449 51.566 52.037 -0.037 0.000 0.857 80 A CB -0.340 18.645 19.000 -0.025 0.000 0.897 80 A HN 0.458 nan 8.150 nan 0.000 0.495 81 L N 1.488 122.671 121.223 -0.067 0.000 2.462 81 L HA 0.309 4.650 4.340 0.001 0.000 0.272 81 L C -2.455 174.309 176.870 -0.177 0.000 1.166 81 L CA -1.619 53.161 54.840 -0.101 0.000 0.880 81 L CB 0.463 42.480 42.059 -0.071 0.000 1.142 81 L HN -0.008 nan 8.230 nan 0.000 0.473 82 P HA 0.186 nan 4.420 nan 0.000 0.276 82 P C -1.346 175.627 177.300 -0.545 0.000 1.243 82 P CA -0.099 62.675 63.100 -0.543 0.000 0.768 82 P CB 0.936 32.029 31.700 -1.011 0.000 0.856 83 V N 5.160 124.876 119.914 -0.330 0.000 2.443 83 V HA 0.317 4.437 4.120 0.001 0.000 0.293 83 V C -0.360 175.700 176.094 -0.056 0.000 1.021 83 V CA -0.650 61.561 62.300 -0.149 0.000 0.848 83 V CB 1.693 33.474 31.823 -0.071 0.000 0.998 83 V HN 0.347 nan 8.190 nan 0.000 0.424 84 L N 6.387 127.648 121.223 0.063 0.000 2.287 84 L HA 0.684 5.024 4.340 0.001 0.000 0.287 84 L C -0.251 176.656 176.870 0.062 0.000 1.022 84 L CA -0.073 54.824 54.840 0.096 0.000 0.814 84 L CB 1.402 43.583 42.059 0.204 0.000 1.217 84 L HN 0.497 nan 8.230 nan 0.000 0.420 85 M N 5.063 124.673 119.600 0.018 0.000 2.249 85 M HA 0.426 4.906 4.480 0.001 0.000 0.351 85 M C -0.702 175.487 176.300 -0.185 0.000 1.180 85 M CA -0.340 54.941 55.300 -0.032 0.000 1.127 85 M CB 1.391 33.972 32.600 -0.032 0.000 1.546 85 M HN 0.355 nan 8.290 nan 0.000 0.461 86 V N 2.840 122.689 119.914 -0.109 0.000 2.531 86 V HA 0.731 4.851 4.120 0.001 0.000 0.301 86 V C -0.223 175.826 176.094 -0.074 0.000 1.034 86 V CA -0.361 61.885 62.300 -0.090 0.000 0.865 86 V CB 2.238 34.098 31.823 0.063 0.000 0.995 86 V HN 1.020 nan 8.190 nan 0.000 0.424 87 T N 2.397 116.874 114.554 -0.128 0.000 2.816 87 T HA 0.651 5.002 4.350 0.001 0.000 0.299 87 T C 0.320 175.029 174.700 0.015 0.000 1.230 87 T CA 0.181 62.251 62.100 -0.051 0.000 1.007 87 T CB 2.053 70.824 68.868 -0.162 0.000 1.289 87 T HN 0.708 nan 8.240 nan 0.000 0.508 88 A N 0.142 122.984 122.820 0.036 0.000 2.508 88 A HA 0.580 4.901 4.320 0.001 0.000 0.250 88 A C 0.239 177.845 177.584 0.036 0.000 1.208 88 A CA 0.087 52.151 52.037 0.044 0.000 0.960 88 A CB 0.078 19.101 19.000 0.038 0.000 1.099 88 A HN 0.572 nan 8.150 nan 0.000 0.542 89 E N 0.638 120.854 120.200 0.028 0.000 2.279 89 E HA 0.613 4.964 4.350 0.001 0.000 0.252 89 E C -0.621 175.984 176.600 0.008 0.000 0.894 89 E CA -0.237 56.173 56.400 0.017 0.000 0.785 89 E CB 1.075 30.785 29.700 0.016 0.000 1.237 89 E HN 0.268 nan 8.360 nan 0.000 0.418 90 A N 4.732 127.563 122.820 0.017 0.000 2.350 90 A HA 0.576 4.897 4.320 0.001 0.000 0.293 90 A C -0.344 177.204 177.584 -0.060 0.000 1.231 90 A CA -0.426 51.614 52.037 0.004 0.000 0.883 90 A CB 0.150 19.155 19.000 0.008 0.000 1.133 90 A HN 0.371 nan 8.150 nan 0.000 0.533 91 K N 2.056 122.386 120.400 -0.117 0.000 2.345 91 K HA 0.380 4.700 4.320 0.001 0.000 0.255 91 K C 0.811 177.304 176.600 -0.178 0.000 0.934 91 K CA -0.593 55.620 56.287 -0.123 0.000 0.801 91 K CB 1.386 33.819 32.500 -0.112 0.000 1.137 91 K HN 0.580 nan 8.250 nan 0.000 0.424 92 K N 1.547 121.866 120.400 -0.136 0.000 2.009 92 K HA -0.226 4.094 4.320 0.001 0.000 0.210 92 K C 1.179 177.691 176.600 -0.146 0.000 1.049 92 K CA 1.676 57.874 56.287 -0.148 0.000 0.929 92 K CB 0.098 32.540 32.500 -0.097 0.000 0.714 92 K HN 0.693 nan 8.250 nan 0.000 0.440 93 E N 0.808 120.951 120.200 -0.094 0.000 2.171 93 E HA -0.209 4.141 4.350 0.001 0.000 0.197 93 E C 1.659 178.224 176.600 -0.059 0.000 0.997 93 E CA 1.250 57.616 56.400 -0.056 0.000 0.810 93 E CB 0.114 29.802 29.700 -0.019 0.000 0.738 93 E HN 0.257 nan 8.360 nan 0.000 0.467 94 N N -0.007 118.609 118.700 -0.138 0.000 2.250 94 N HA -0.061 4.679 4.740 0.001 0.000 0.181 94 N C 1.842 177.162 175.510 -0.317 0.000 1.017 94 N CA 0.837 53.746 53.050 -0.234 0.000 0.866 94 N CB -0.102 38.082 38.487 -0.506 0.000 0.985 94 N HN 0.270 nan 8.380 nan 0.000 0.429 95 I N 0.806 121.109 120.570 -0.445 0.000 2.315 95 I HA -0.154 4.017 4.170 0.001 0.000 0.248 95 I C 1.994 177.962 176.117 -0.249 0.000 1.117 95 I CA 0.822 61.770 61.300 -0.586 0.000 1.404 95 I CB -0.203 37.369 38.000 -0.714 0.000 1.071 95 I HN 0.023 nan 8.210 nan 0.000 0.419 96 I N 1.193 121.669 120.570 -0.157 0.000 2.142 96 I HA -0.274 3.896 4.170 0.001 0.000 0.240 96 I C 2.942 179.056 176.117 -0.005 0.000 1.078 96 I CA 1.405 62.662 61.300 -0.071 0.000 1.343 96 I CB -0.518 37.451 38.000 -0.052 0.000 1.046 96 I HN 0.177 nan 8.210 nan 0.000 0.405 97 A N 0.915 123.758 122.820 0.038 0.000 1.917 97 A HA -0.267 4.053 4.320 0.001 0.000 0.219 97 A C 2.504 180.199 177.584 0.184 0.000 1.182 97 A CA 2.274 54.386 52.037 0.125 0.000 0.633 97 A CB -0.913 18.210 19.000 0.205 0.000 0.819 97 A HN 0.485 nan 8.150 nan 0.000 0.448 98 A N -0.587 122.375 122.820 0.236 0.000 1.969 98 A HA 0.227 4.548 4.320 0.001 0.000 0.218 98 A C 2.455 180.131 177.584 0.153 0.000 1.169 98 A CA 1.921 54.138 52.037 0.300 0.000 0.635 98 A CB -0.849 18.401 19.000 0.418 0.000 0.810 98 A HN 1.029 nan 8.150 nan 0.000 0.445 99 A N -0.429 122.436 122.820 0.075 0.000 1.855 99 A HA -0.164 4.157 4.320 0.001 0.000 0.215 99 A C 2.094 179.699 177.584 0.035 0.000 1.191 99 A CA 1.440 53.500 52.037 0.037 0.000 0.613 99 A CB -0.517 18.481 19.000 -0.003 0.000 0.829 99 A HN 0.578 nan 8.150 nan 0.000 0.442 100 Q N -0.564 119.257 119.800 0.035 0.000 2.297 100 Q HA -0.002 4.339 4.340 0.001 0.000 0.204 100 Q C 2.053 178.074 176.000 0.035 0.000 0.962 100 Q CA 1.137 56.956 55.803 0.028 0.000 0.879 100 Q CB -0.327 28.425 28.738 0.024 0.000 0.947 100 Q HN 0.655 nan 8.270 nan 0.000 0.462 101 A N 0.496 123.350 122.820 0.055 0.000 2.169 101 A HA 0.293 4.614 4.320 0.001 0.000 0.212 101 A C 1.452 179.058 177.584 0.037 0.000 1.153 101 A CA 0.935 53.002 52.037 0.050 0.000 0.756 101 A CB -0.059 18.987 19.000 0.076 0.000 0.813 101 A HN 0.445 nan 8.150 nan 0.000 0.471 102 G N -1.939 106.885 108.800 0.039 0.000 2.141 102 G HA2 0.201 4.161 3.960 0.001 0.000 0.195 102 G HA3 0.201 4.161 3.960 0.001 0.000 0.195 102 G C 0.280 175.193 174.900 0.020 0.000 1.012 102 G CA 0.149 45.262 45.100 0.021 0.000 0.696 102 G HN 1.411 nan 8.290 nan 0.000 0.508 103 A N -0.184 122.667 122.820 0.052 0.000 2.332 103 A HA 0.775 5.095 4.320 0.001 0.000 0.258 103 A C 1.456 179.053 177.584 0.022 0.000 1.087 103 A CA 0.909 52.978 52.037 0.054 0.000 0.802 103 A CB 0.620 19.700 19.000 0.133 0.000 1.042 103 A HN 0.957 nan 8.150 nan 0.000 0.489 104 S N -0.306 115.388 115.700 -0.011 0.000 2.548 104 S HA 0.438 4.909 4.470 0.001 0.000 0.215 104 S C 0.729 175.330 174.600 0.003 0.000 0.976 104 S CA 0.512 58.692 58.200 -0.034 0.000 0.908 104 S CB 0.003 63.130 63.200 -0.121 0.000 0.781 104 S HN 1.498 nan 8.310 nan 0.000 0.519 105 G N -0.082 108.746 108.800 0.046 0.000 2.349 105 G HA2 0.499 4.459 3.960 0.001 0.000 0.294 105 G HA3 0.499 4.459 3.960 0.001 0.000 0.294 105 G C -2.452 172.532 174.900 0.139 0.000 1.380 105 G CA -0.654 44.486 45.100 0.067 0.000 0.811 105 G HN 0.049 nan 8.290 nan 0.000 0.519 106 Y N -1.016 119.259 120.300 -0.042 0.000 2.480 106 Y HA 0.633 5.183 4.550 0.000 0.000 0.329 106 Y C -1.326 174.519 175.900 -0.091 0.000 1.127 106 Y CA -0.773 57.296 58.100 -0.052 0.000 1.037 106 Y CB 2.213 40.632 38.460 -0.069 0.000 1.320 106 Y HN 0.872 nan 8.280 nan 0.000 0.446 107 V N 6.413 126.252 119.914 -0.125 0.000 2.808 107 V HA 0.726 4.847 4.120 0.001 0.000 0.308 107 V C -1.847 174.198 176.094 -0.081 0.000 1.099 107 V CA -0.620 61.589 62.300 -0.151 0.000 0.920 107 V CB 2.125 33.683 31.823 -0.442 0.000 1.014 107 V HN 0.582 nan 8.190 nan 0.000 0.425 108 V N 6.916 126.860 119.914 0.050 0.000 2.370 108 V HA 0.480 4.601 4.120 0.001 0.000 0.283 108 V C 0.214 176.460 176.094 0.253 0.000 1.023 108 V CA -0.851 61.525 62.300 0.126 0.000 0.857 108 V CB 1.446 33.343 31.823 0.123 0.000 0.985 108 V HN 0.902 nan 8.190 nan 0.000 0.443 109 K N 5.857 126.411 120.400 0.256 0.000 2.258 109 K HA 0.377 4.697 4.320 0.001 0.000 0.264 109 K C -2.233 174.419 176.600 0.087 0.000 1.007 109 K CA -1.128 55.277 56.287 0.197 0.000 0.941 109 K CB 0.418 32.949 32.500 0.052 0.000 0.966 109 K HN 0.497 nan 8.250 nan 0.000 0.480 110 P HA 0.227 nan 4.420 nan 0.000 0.279 110 P C -1.137 176.180 177.300 0.029 0.000 1.252 110 P CA -0.373 62.680 63.100 -0.078 0.000 0.811 110 P CB 0.512 32.159 31.700 -0.087 0.000 1.035 111 F N -1.974 117.970 119.950 -0.010 0.000 2.664 111 F HA 0.752 5.279 4.527 0.001 0.000 0.317 111 F C -0.288 175.504 175.800 -0.012 0.000 1.108 111 F CA -0.931 57.063 58.000 -0.010 0.000 0.957 111 F CB 0.869 39.863 39.000 -0.011 0.000 1.365 111 F HN 0.385 nan 8.300 nan 0.000 0.475 112 T N -2.006 112.692 114.554 0.240 0.000 2.841 112 T HA 0.676 5.027 4.350 0.001 0.000 0.276 112 T C 0.907 175.722 174.700 0.192 0.000 1.003 112 T CA -0.294 61.881 62.100 0.126 0.000 0.995 112 T CB 1.223 70.133 68.868 0.070 0.000 1.260 112 T HN 1.027 nan 8.240 nan 0.000 0.581 113 A N 0.139 123.020 122.820 0.101 0.000 1.972 113 A HA 0.221 4.541 4.320 0.001 0.000 0.219 113 A C 2.525 180.155 177.584 0.078 0.000 1.169 113 A CA 1.867 53.957 52.037 0.088 0.000 0.635 113 A CB -1.610 17.420 19.000 0.050 0.000 0.810 113 A HN 1.166 nan 8.150 nan 0.000 0.446 114 A N -0.441 122.420 122.820 0.067 0.000 1.849 114 A HA -0.178 4.142 4.320 0.001 0.000 0.217 114 A C 2.336 179.946 177.584 0.044 0.000 1.202 114 A CA 2.633 54.700 52.037 0.050 0.000 0.629 114 A CB -1.604 17.422 19.000 0.043 0.000 0.834 114 A HN 0.453 nan 8.150 nan 0.000 0.447 115 T N 0.075 114.663 114.554 0.057 0.000 2.699 115 T HA -0.195 4.156 4.350 0.001 0.000 0.268 115 T C 1.807 176.476 174.700 -0.051 0.000 1.036 115 T CA 1.637 63.747 62.100 0.016 0.000 1.147 115 T CB -0.461 68.434 68.868 0.046 0.000 0.862 115 T HN 0.292 nan 8.240 nan 0.000 0.446 116 L N 1.275 122.481 121.223 -0.028 0.000 2.131 116 L HA -0.000 4.340 4.340 0.001 0.000 0.210 116 L C 2.407 179.237 176.870 -0.067 0.000 1.092 116 L CA 1.782 56.564 54.840 -0.098 0.000 0.759 116 L CB -0.692 41.369 42.059 0.002 0.000 0.903 116 L HN 0.307 nan 8.230 nan 0.000 0.435 117 E N -0.912 119.285 120.200 -0.006 0.000 2.072 117 E HA -0.278 4.073 4.350 0.001 0.000 0.191 117 E C 2.021 178.620 176.600 -0.003 0.000 0.985 117 E CA 1.086 57.499 56.400 0.022 0.000 0.801 117 E CB 0.023 29.753 29.700 0.051 0.000 0.750 117 E HN 0.504 nan 8.360 nan 0.000 0.452 118 E N 0.748 120.941 120.200 -0.012 0.000 2.077 118 E HA -0.183 4.168 4.350 0.001 0.000 0.193 118 E C 1.800 178.371 176.600 -0.047 0.000 0.989 118 E CA 1.283 57.674 56.400 -0.015 0.000 0.800 118 E CB 0.010 29.703 29.700 -0.011 0.000 0.746 118 E HN -0.011 nan 8.360 nan 0.000 0.452 119 K N 0.176 120.528 120.400 -0.080 0.000 1.978 119 K HA -0.076 4.244 4.320 0.001 0.000 0.214 119 K C 2.134 178.647 176.600 -0.146 0.000 1.049 119 K CA 1.458 57.683 56.287 -0.104 0.000 0.939 119 K CB -0.790 31.624 32.500 -0.142 0.000 0.721 119 K HN 0.148 nan 8.250 nan 0.000 0.441 120 L N 0.968 122.063 121.223 -0.213 0.000 2.013 120 L HA -0.304 4.037 4.340 0.001 0.000 0.212 120 L C 2.002 178.470 176.870 -0.670 0.000 1.073 120 L CA 1.427 55.986 54.840 -0.469 0.000 0.753 120 L CB -0.706 41.101 42.059 -0.421 0.000 0.890 120 L HN 0.285 nan 8.230 nan 0.000 0.432 121 N N 0.308 118.853 118.700 -0.257 0.000 2.069 121 N HA -0.183 4.557 4.740 0.001 0.000 0.191 121 N C 1.771 177.278 175.510 -0.005 0.000 1.031 121 N CA 1.313 54.347 53.050 -0.027 0.000 0.852 121 N CB -0.221 38.309 38.487 0.071 0.000 1.018 121 N HN 0.327 nan 8.380 nan 0.000 0.423 122 K N 0.526 120.904 120.400 -0.037 0.000 2.147 122 K HA -0.012 4.308 4.320 0.001 0.000 0.205 122 K C 2.000 178.602 176.600 0.002 0.000 1.049 122 K CA 0.764 57.049 56.287 -0.004 0.000 0.936 122 K CB -0.085 32.406 32.500 -0.015 0.000 0.722 122 K HN 0.258 nan 8.250 nan 0.000 0.446 123 I N -0.117 120.420 120.570 -0.056 0.000 2.406 123 I HA -0.189 3.981 4.170 0.001 0.000 0.249 123 I C 1.815 177.994 176.117 0.102 0.000 1.122 123 I CA 0.748 62.038 61.300 -0.017 0.000 1.431 123 I CB -0.280 37.699 38.000 -0.035 0.000 1.087 123 I HN -0.025 nan 8.210 nan 0.000 0.424 124 F N 1.809 121.842 119.950 0.137 0.000 2.134 124 F HA -0.143 4.385 4.527 0.001 0.000 0.299 124 F C 2.533 178.379 175.800 0.077 0.000 1.097 124 F CA 1.084 59.158 58.000 0.124 0.000 1.264 124 F CB -1.014 38.072 39.000 0.144 0.000 1.001 124 F HN 0.097 nan 8.300 nan 0.000 0.479 125 E N 0.371 120.719 120.200 0.248 0.000 2.031 125 E HA -0.231 4.119 4.350 0.001 0.000 0.193 125 E C 2.099 178.760 176.600 0.102 0.000 0.994 125 E CA 1.537 58.026 56.400 0.148 0.000 0.800 125 E CB -0.293 29.473 29.700 0.109 0.000 0.752 125 E HN 0.404 nan 8.360 nan 0.000 0.447 126 K N 0.907 121.354 120.400 0.079 0.000 2.442 126 K HA -0.086 4.234 4.320 0.001 0.000 0.198 126 K C 1.600 178.230 176.600 0.050 0.000 1.042 126 K CA 0.971 57.288 56.287 0.051 0.000 0.958 126 K CB 0.084 32.603 32.500 0.031 0.000 0.766 126 K HN 0.148 nan 8.250 nan 0.000 0.474 127 L N 0.426 121.695 121.223 0.076 0.000 2.590 127 L HA 0.224 4.564 4.340 0.001 0.000 0.227 127 L C 0.494 177.405 176.870 0.068 0.000 1.099 127 L CA 0.226 55.104 54.840 0.063 0.000 0.872 127 L CB 0.171 42.272 42.059 0.069 0.000 1.088 127 L HN 0.515 nan 8.230 nan 0.000 0.479 128 G N 2.386 111.238 108.800 0.087 0.000 2.462 128 G HA2 -0.249 3.712 3.960 0.001 0.000 0.283 128 G HA3 -0.249 3.712 3.960 0.001 0.000 0.283 128 G C -0.229 174.707 174.900 0.061 0.000 1.043 128 G CA 0.716 45.857 45.100 0.069 0.000 1.300 128 G HN 0.357 nan 8.290 nan 0.000 0.518 129 M N 0.000 119.647 119.600 0.078 0.000 2.572 129 M HA 0.000 4.480 4.480 0.001 0.000 0.227 129 M CA 0.000 55.306 55.300 0.010 0.000 0.988 129 M CB 0.000 32.612 32.600 0.019 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411