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 3fix_1_B DATA FIRST_RESID 3 DATA SEQUENCE IEIRKLSIED LETLIEVARE SWKWTYAGIY SEEYIESWIR EKYSKEKLLN DATA SEQUENCE EIVRSQSNLD ILFLGAFADS TLIGFIELKI IANKAELLRL YLKPEYTHKK DATA SEQUENCE IGKTLLLEAE KIXKKKGILE CRLYVHRQNS VGFSFYYKNG FKVEDTDGSD DATA SEQUENCE FIXEKKY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.139 176.117 0.036 0.000 1.063 3 I CA 0.000 61.312 61.300 0.021 0.000 1.566 3 I CB 0.000 38.003 38.000 0.006 0.000 1.214 4 E N 4.303 124.552 120.200 0.082 0.000 2.221 4 E HA 0.726 5.079 4.350 0.006 0.000 0.268 4 E C -1.071 175.626 176.600 0.161 0.000 0.933 4 E CA -0.947 55.511 56.400 0.098 0.000 0.809 4 E CB 2.878 32.621 29.700 0.072 0.000 1.190 4 E HN 0.079 nan 8.360 nan 0.000 0.406 5 I N 2.437 123.078 120.570 0.118 0.000 2.378 5 I HA 0.461 4.635 4.170 0.006 0.000 0.291 5 I C -0.005 176.188 176.117 0.126 0.000 0.992 5 I CA -0.511 60.870 61.300 0.134 0.000 1.154 5 I CB 0.778 38.828 38.000 0.083 0.000 1.315 5 I HN 0.784 nan 8.210 nan 0.000 0.448 6 R N 3.714 124.317 120.500 0.172 0.000 2.741 6 R HA 0.503 4.846 4.340 0.006 0.000 0.276 6 R C -1.385 174.999 176.300 0.140 0.000 1.028 6 R CA -1.112 55.054 56.100 0.110 0.000 0.865 6 R CB 1.424 31.741 30.300 0.029 0.000 1.268 6 R HN 0.241 nan 8.270 nan 0.000 0.475 7 K N 1.505 121.955 120.400 0.084 0.000 2.401 7 K HA 0.181 4.504 4.320 0.006 0.000 0.278 7 K C 0.032 176.661 176.600 0.049 0.000 1.018 7 K CA -0.275 56.060 56.287 0.080 0.000 0.981 7 K CB 0.463 33.000 32.500 0.062 0.000 0.933 7 K HN 0.306 nan 8.250 nan 0.000 0.477 8 L N 1.935 123.155 121.223 -0.006 0.000 2.492 8 L HA -0.035 4.308 4.340 0.006 0.000 0.280 8 L C 0.799 177.634 176.870 -0.059 0.000 1.240 8 L CA 0.375 55.168 54.840 -0.079 0.000 0.831 8 L CB 0.344 42.160 42.059 -0.403 0.000 1.100 8 L HN 0.806 nan 8.230 nan 0.000 0.505 9 S N 0.432 116.099 115.700 -0.056 0.000 2.661 9 S HA 0.466 4.939 4.470 0.006 0.000 0.285 9 S C 0.727 175.303 174.600 -0.039 0.000 1.138 9 S CA -0.894 57.280 58.200 -0.043 0.000 0.855 9 S CB 1.237 64.406 63.200 -0.051 0.000 1.136 9 S HN 0.487 nan 8.310 nan 0.000 0.484 10 I N 1.112 121.666 120.570 -0.026 0.000 2.248 10 I HA -0.209 3.964 4.170 0.006 0.000 0.248 10 I C 2.357 178.461 176.117 -0.021 0.000 1.107 10 I CA 1.574 62.861 61.300 -0.020 0.000 1.373 10 I CB -0.430 37.563 38.000 -0.012 0.000 1.055 10 I HN 0.725 nan 8.210 nan 0.000 0.418 11 E N 0.710 120.896 120.200 -0.024 0.000 2.171 11 E HA -0.233 4.120 4.350 0.006 0.000 0.197 11 E C 1.353 177.948 176.600 -0.008 0.000 0.997 11 E CA 1.316 57.705 56.400 -0.019 0.000 0.810 11 E CB -0.242 29.439 29.700 -0.032 0.000 0.738 11 E HN 0.488 nan 8.360 nan 0.000 0.467 12 D N -0.475 119.921 120.400 -0.008 0.000 2.340 12 D HA -0.022 4.621 4.640 0.006 0.000 0.220 12 D C 1.639 177.925 176.300 -0.022 0.000 1.039 12 D CA -0.063 53.947 54.000 0.016 0.000 0.866 12 D CB 0.134 40.967 40.800 0.054 0.000 0.913 12 D HN 0.104 nan 8.370 nan 0.000 0.523 13 L N 1.576 122.783 121.223 -0.028 0.000 1.956 13 L HA -0.202 4.141 4.340 0.006 0.000 0.216 13 L C 1.985 178.845 176.870 -0.016 0.000 1.073 13 L CA 1.966 56.788 54.840 -0.028 0.000 0.762 13 L CB -0.402 41.649 42.059 -0.013 0.000 0.889 13 L HN -0.190 nan 8.230 nan 0.000 0.433 14 E N -0.342 119.857 120.200 -0.003 0.000 2.085 14 E HA -0.205 4.148 4.350 0.006 0.000 0.194 14 E C 2.174 178.779 176.600 0.008 0.000 0.994 14 E CA 1.988 58.390 56.400 0.004 0.000 0.801 14 E CB -0.721 28.985 29.700 0.009 0.000 0.743 14 E HN 0.807 nan 8.360 nan 0.000 0.453 15 T N 0.058 114.622 114.554 0.015 0.000 2.746 15 T HA -0.159 4.194 4.350 0.006 0.000 0.267 15 T C 2.051 176.758 174.700 0.011 0.000 1.039 15 T CA 1.171 63.287 62.100 0.026 0.000 1.142 15 T CB -0.484 68.415 68.868 0.052 0.000 0.866 15 T HN 0.062 nan 8.240 nan 0.000 0.444 16 L N 1.242 122.450 121.223 -0.024 0.000 2.012 16 L HA 0.094 4.438 4.340 0.006 0.000 0.210 16 L C 2.417 179.260 176.870 -0.044 0.000 1.073 16 L CA 1.487 56.284 54.840 -0.070 0.000 0.748 16 L CB -0.756 41.196 42.059 -0.180 0.000 0.891 16 L HN 0.346 nan 8.230 nan 0.000 0.431 17 I N -0.723 119.829 120.570 -0.031 0.000 2.361 17 I HA -0.224 3.949 4.170 0.006 0.000 0.251 17 I C 2.392 178.482 176.117 -0.046 0.000 1.133 17 I CA 0.883 62.161 61.300 -0.037 0.000 1.413 17 I CB -0.432 37.567 38.000 -0.001 0.000 1.073 17 I HN 0.331 nan 8.210 nan 0.000 0.424 18 E N 0.545 120.740 120.200 -0.008 0.000 2.072 18 E HA -0.131 4.222 4.350 0.006 0.000 0.191 18 E C 2.429 179.042 176.600 0.021 0.000 0.985 18 E CA 1.020 57.428 56.400 0.014 0.000 0.801 18 E CB -0.235 29.484 29.700 0.032 0.000 0.750 18 E HN 0.294 nan 8.360 nan 0.000 0.452 19 V N 1.403 121.337 119.914 0.033 0.000 2.407 19 V HA -0.233 3.890 4.120 0.006 0.000 0.248 19 V C 2.377 178.449 176.094 -0.037 0.000 1.055 19 V CA 1.683 64.019 62.300 0.060 0.000 1.049 19 V CB -0.737 31.184 31.823 0.163 0.000 0.662 19 V HN 0.230 nan 8.190 nan 0.000 0.455 20 A N 0.122 122.884 122.820 -0.098 0.000 1.898 20 A HA -0.221 4.102 4.320 0.006 0.000 0.216 20 A C 2.393 179.917 177.584 -0.101 0.000 1.181 20 A CA 1.853 53.722 52.037 -0.280 0.000 0.620 20 A CB -0.536 17.960 19.000 -0.839 0.000 0.819 20 A HN 0.486 nan 8.150 nan 0.000 0.442 21 R N -0.012 120.448 120.500 -0.068 0.000 2.083 21 R HA -0.201 4.143 4.340 0.006 0.000 0.237 21 R C 2.004 178.400 176.300 0.159 0.000 1.137 21 R CA 2.033 58.172 56.100 0.066 0.000 0.951 21 R CB -0.326 30.001 30.300 0.045 0.000 0.851 21 R HN 0.667 nan 8.270 nan 0.000 0.434 22 E N -0.040 120.228 120.200 0.114 0.000 2.077 22 E HA -0.175 4.178 4.350 0.006 0.000 0.193 22 E C 2.060 178.774 176.600 0.189 0.000 0.989 22 E CA 1.723 58.217 56.400 0.157 0.000 0.800 22 E CB -0.017 29.758 29.700 0.125 0.000 0.746 22 E HN 0.504 nan 8.360 nan 0.000 0.452 23 S N -0.103 115.628 115.700 0.052 0.000 2.383 23 S HA -0.178 4.295 4.470 0.006 0.000 0.227 23 S C 1.713 176.403 174.600 0.150 0.000 1.026 23 S CA 0.678 58.874 58.200 -0.006 0.000 0.981 23 S CB -0.628 62.246 63.200 -0.543 0.000 0.818 23 S HN 0.354 nan 8.310 nan 0.000 0.472 24 W N 2.226 123.621 121.300 0.158 0.000 2.381 24 W HA 0.225 4.887 4.660 0.005 0.000 0.301 24 W C 2.659 179.386 176.519 0.346 0.000 1.205 24 W CA 0.676 58.202 57.345 0.302 0.000 1.285 24 W CB -0.105 29.515 29.460 0.267 0.000 1.133 24 W HN 0.248 nan 8.180 nan 0.000 0.521 25 K N -1.427 119.254 120.400 0.469 0.000 2.148 25 K HA -0.208 4.116 4.320 0.006 0.000 0.204 25 K C 1.802 178.591 176.600 0.316 0.000 1.050 25 K CA 1.428 57.930 56.287 0.359 0.000 0.942 25 K CB -0.639 32.020 32.500 0.266 0.000 0.724 25 K HN 0.178 nan 8.250 nan 0.000 0.446 26 W N 1.711 123.090 121.300 0.130 0.000 2.378 26 W HA -0.169 4.494 4.660 0.005 0.000 0.313 26 W C 2.103 178.619 176.519 -0.005 0.000 1.197 26 W CA 1.700 59.080 57.345 0.059 0.000 1.304 26 W CB -0.412 29.082 29.460 0.056 0.000 1.148 26 W HN -0.096 nan 8.180 nan 0.000 0.494 27 T N -0.811 113.925 114.554 0.304 0.000 3.007 27 T HA -0.180 4.174 4.350 0.006 0.000 0.270 27 T C 0.018 174.431 174.700 -0.479 0.000 1.107 27 T CA 1.151 63.196 62.100 -0.091 0.000 1.118 27 T CB -0.358 68.410 68.868 -0.167 0.000 0.889 27 T HN 0.135 nan 8.240 nan 0.000 0.506 28 Y N -0.740 119.580 120.300 0.033 0.000 2.696 28 Y HA 0.589 5.142 4.550 0.005 0.000 0.255 28 Y C 1.606 177.503 175.900 -0.004 0.000 1.103 28 Y CA -0.838 57.242 58.100 -0.035 0.000 1.126 28 Y CB -0.251 38.255 38.460 0.078 0.000 1.197 28 Y HN 0.075 nan 8.280 nan 0.000 0.574 29 A N 0.667 123.517 122.820 0.050 0.000 1.881 29 A HA -0.233 4.090 4.320 0.006 0.000 0.219 29 A C 2.225 179.827 177.584 0.029 0.000 1.215 29 A CA 2.361 54.414 52.037 0.027 0.000 0.648 29 A CB -1.077 17.867 19.000 -0.092 0.000 0.832 29 A HN 0.557 nan 8.150 nan 0.000 0.455 30 G N -2.224 106.561 108.800 -0.024 0.000 3.690 30 G HA2 0.467 4.430 3.960 0.006 0.000 0.283 30 G HA3 0.467 4.430 3.960 0.006 0.000 0.283 30 G C 0.842 175.729 174.900 -0.023 0.000 1.057 30 G CA 0.234 45.324 45.100 -0.016 0.000 0.821 30 G HN 0.412 nan 8.290 nan 0.000 0.526 31 I N -0.979 119.575 120.570 -0.026 0.000 2.962 31 I HA 0.270 4.443 4.170 0.006 0.000 0.246 31 I C 0.341 176.458 176.117 0.000 0.000 1.091 31 I CA -0.125 61.122 61.300 -0.087 0.000 1.469 31 I CB 0.035 37.904 38.000 -0.218 0.000 1.324 31 I HN -0.076 nan 8.210 nan 0.000 0.461 32 Y N 2.085 122.452 120.300 0.113 0.000 2.300 32 Y HA 0.201 4.755 4.550 0.005 0.000 0.328 32 Y C 1.115 177.069 175.900 0.090 0.000 1.270 32 Y CA -1.696 56.446 58.100 0.070 0.000 1.352 32 Y CB 0.436 38.987 38.460 0.153 0.000 1.286 32 Y HN 0.076 nan 8.280 nan 0.000 0.536 33 S N 0.114 115.970 115.700 0.259 0.000 2.593 33 S HA 0.059 4.532 4.470 0.006 0.000 0.269 33 S C 1.138 175.866 174.600 0.212 0.000 1.334 33 S CA -0.307 58.002 58.200 0.183 0.000 1.015 33 S CB 0.888 64.170 63.200 0.135 0.000 0.912 33 S HN 0.828 nan 8.310 nan 0.000 0.541 34 E N 0.922 121.213 120.200 0.151 0.000 2.110 34 E HA -0.201 4.152 4.350 0.006 0.000 0.193 34 E C 1.524 178.197 176.600 0.121 0.000 0.988 34 E CA 1.612 58.093 56.400 0.134 0.000 0.804 34 E CB -0.154 29.604 29.700 0.097 0.000 0.745 34 E HN 0.846 nan 8.360 nan 0.000 0.458 35 E N -0.350 119.918 120.200 0.113 0.000 2.077 35 E HA -0.200 4.153 4.350 0.006 0.000 0.193 35 E C 1.673 178.335 176.600 0.103 0.000 0.989 35 E CA 1.279 57.734 56.400 0.091 0.000 0.800 35 E CB -0.397 29.353 29.700 0.083 0.000 0.746 35 E HN 0.404 nan 8.360 nan 0.000 0.452 36 Y N 0.629 120.933 120.300 0.006 0.000 2.242 36 Y HA -0.155 4.398 4.550 0.005 0.000 0.291 36 Y C 1.820 177.698 175.900 -0.036 0.000 1.137 36 Y CA 1.250 59.319 58.100 -0.051 0.000 1.181 36 Y CB 0.065 38.446 38.460 -0.132 0.000 0.989 36 Y HN -0.023 nan 8.280 nan 0.000 0.527 37 I N -0.137 120.494 120.570 0.101 0.000 2.163 37 I HA -0.264 3.910 4.170 0.006 0.000 0.240 37 I C 2.187 178.313 176.117 0.015 0.000 1.081 37 I CA 1.304 62.648 61.300 0.073 0.000 1.353 37 I CB -0.380 37.746 38.000 0.210 0.000 1.054 37 I HN 0.170 nan 8.210 nan 0.000 0.407 38 E N 0.312 120.528 120.200 0.026 0.000 2.153 38 E HA -0.209 4.144 4.350 0.006 0.000 0.194 38 E C 2.268 178.834 176.600 -0.056 0.000 0.988 38 E CA 1.412 57.812 56.400 -0.000 0.000 0.811 38 E CB -0.442 29.267 29.700 0.015 0.000 0.746 38 E HN 0.355 nan 8.360 nan 0.000 0.466 39 S N 0.051 115.698 115.700 -0.089 0.000 2.383 39 S HA -0.133 4.341 4.470 0.006 0.000 0.227 39 S C 1.599 176.081 174.600 -0.197 0.000 1.026 39 S CA 0.837 58.953 58.200 -0.141 0.000 0.981 39 S CB -0.286 62.822 63.200 -0.154 0.000 0.818 39 S HN 0.542 nan 8.310 nan 0.000 0.472 40 W N 1.453 122.448 121.300 -0.508 0.000 2.418 40 W HA -0.041 4.622 4.660 0.004 0.000 0.292 40 W C 1.648 177.910 176.519 -0.428 0.000 1.213 40 W CA 0.811 57.803 57.345 -0.589 0.000 1.283 40 W CB -0.259 28.702 29.460 -0.831 0.000 1.119 40 W HN 0.350 nan 8.180 nan 0.000 0.542 41 I N 0.501 120.957 120.570 -0.190 0.000 2.202 41 I HA -0.320 3.854 4.170 0.006 0.000 0.242 41 I C 2.679 178.732 176.117 -0.108 0.000 1.091 41 I CA 1.297 62.551 61.300 -0.077 0.000 1.368 41 I CB -0.669 37.321 38.000 -0.016 0.000 1.058 41 I HN -0.163 nan 8.210 nan 0.000 0.410 42 R N 0.462 120.882 120.500 -0.133 0.000 2.096 42 R HA -0.258 4.085 4.340 0.006 0.000 0.240 42 R C 2.269 178.437 176.300 -0.220 0.000 1.139 42 R CA 2.024 58.042 56.100 -0.136 0.000 0.952 42 R CB -0.371 29.860 30.300 -0.115 0.000 0.854 42 R HN 0.445 nan 8.270 nan 0.000 0.436 43 E N 0.700 120.695 120.200 -0.343 0.000 2.017 43 E HA -0.186 4.168 4.350 0.006 0.000 0.193 43 E C 1.477 177.739 176.600 -0.564 0.000 0.997 43 E CA 1.355 57.481 56.400 -0.456 0.000 0.804 43 E CB 0.191 29.537 29.700 -0.592 0.000 0.757 43 E HN 0.167 nan 8.360 nan 0.000 0.448 44 K N -0.977 118.939 120.400 -0.806 0.000 2.379 44 K HA 0.008 4.332 4.320 0.006 0.000 0.194 44 K C -0.142 175.867 176.600 -0.984 0.000 1.031 44 K CA 0.167 55.885 56.287 -0.948 0.000 1.037 44 K CB 0.501 32.239 32.500 -1.270 0.000 0.824 44 K HN 0.195 nan 8.250 nan 0.000 0.516 45 Y N 0.713 120.855 120.300 -0.264 0.000 2.516 45 Y HA 0.135 4.689 4.550 0.006 0.000 0.341 45 Y C -0.050 175.780 175.900 -0.118 0.000 0.912 45 Y CA -1.021 56.995 58.100 -0.138 0.000 1.167 45 Y CB 0.321 38.727 38.460 -0.091 0.000 1.195 45 Y HN -0.107 nan 8.280 nan 0.000 0.610 46 S N -1.147 114.512 115.700 -0.068 0.000 2.592 46 S HA 0.191 4.665 4.470 0.006 0.000 0.271 46 S C 1.241 175.830 174.600 -0.018 0.000 1.326 46 S CA -0.822 57.346 58.200 -0.052 0.000 1.024 46 S CB 1.675 64.819 63.200 -0.094 0.000 0.921 46 S HN 0.510 nan 8.310 nan 0.000 0.527 47 K N 1.186 121.579 120.400 -0.012 0.000 2.074 47 K HA -0.197 4.126 4.320 0.006 0.000 0.209 47 K C 1.938 178.533 176.600 -0.009 0.000 1.048 47 K CA 2.027 58.312 56.287 -0.003 0.000 0.926 47 K CB -0.296 32.199 32.500 -0.007 0.000 0.713 47 K HN 0.653 nan 8.250 nan 0.000 0.444 48 E N 0.925 121.110 120.200 -0.025 0.000 2.038 48 E HA -0.187 4.166 4.350 0.006 0.000 0.195 48 E C 1.824 178.408 176.600 -0.027 0.000 1.000 48 E CA 1.624 58.007 56.400 -0.028 0.000 0.803 48 E CB -0.011 29.665 29.700 -0.040 0.000 0.750 48 E HN 0.253 nan 8.360 nan 0.000 0.448 49 K N 0.077 120.452 120.400 -0.043 0.000 2.062 49 K HA 0.008 4.331 4.320 0.006 0.000 0.205 49 K C 2.236 178.831 176.600 -0.008 0.000 1.051 49 K CA 0.828 57.086 56.287 -0.048 0.000 0.941 49 K CB -0.150 32.292 32.500 -0.097 0.000 0.719 49 K HN 0.051 nan 8.250 nan 0.000 0.440 50 L N 1.011 122.247 121.223 0.022 0.000 2.017 50 L HA -0.191 4.153 4.340 0.006 0.000 0.208 50 L C 2.373 179.297 176.870 0.090 0.000 1.073 50 L CA 1.147 56.043 54.840 0.094 0.000 0.745 50 L CB -0.542 41.582 42.059 0.109 0.000 0.894 50 L HN 0.156 nan 8.230 nan 0.000 0.432 51 L N -0.105 121.145 121.223 0.044 0.000 2.012 51 L HA -0.265 4.079 4.340 0.006 0.000 0.210 51 L C 2.395 179.289 176.870 0.040 0.000 1.073 51 L CA 1.718 56.579 54.840 0.035 0.000 0.748 51 L CB -0.700 41.367 42.059 0.014 0.000 0.891 51 L HN 0.379 nan 8.230 nan 0.000 0.431 52 N N 0.183 118.897 118.700 0.024 0.000 2.094 52 N HA -0.246 4.498 4.740 0.006 0.000 0.191 52 N C 1.706 177.238 175.510 0.037 0.000 1.023 52 N CA 1.770 54.831 53.050 0.018 0.000 0.857 52 N CB 0.047 38.532 38.487 -0.003 0.000 1.013 52 N HN 0.356 nan 8.380 nan 0.000 0.426 53 E N -0.421 119.814 120.200 0.059 0.000 2.072 53 E HA -0.046 4.308 4.350 0.006 0.000 0.190 53 E C 2.055 178.780 176.600 0.208 0.000 0.982 53 E CA 0.920 57.372 56.400 0.086 0.000 0.803 53 E CB -0.038 29.684 29.700 0.036 0.000 0.755 53 E HN 0.432 nan 8.360 nan 0.000 0.453 54 I N 0.582 121.300 120.570 0.246 0.000 2.127 54 I HA -0.292 3.881 4.170 0.006 0.000 0.241 54 I C 2.376 178.557 176.117 0.107 0.000 1.075 54 I CA 0.911 62.322 61.300 0.186 0.000 1.334 54 I CB -0.261 37.775 38.000 0.059 0.000 1.040 54 I HN 0.007 nan 8.210 nan 0.000 0.405 55 V N 0.823 120.780 119.914 0.071 0.000 2.287 55 V HA -0.307 3.817 4.120 0.006 0.000 0.248 55 V C 2.594 178.716 176.094 0.046 0.000 1.053 55 V CA 1.986 64.313 62.300 0.045 0.000 1.027 55 V CB -0.640 31.200 31.823 0.028 0.000 0.646 55 V HN 0.371 nan 8.190 nan 0.000 0.447 56 R N -0.247 120.283 120.500 0.050 0.000 2.096 56 R HA -0.147 4.196 4.340 0.006 0.000 0.235 56 R C 2.617 178.949 176.300 0.054 0.000 1.127 56 R CA 1.600 57.725 56.100 0.042 0.000 0.968 56 R CB -0.524 29.795 30.300 0.031 0.000 0.861 56 R HN 0.574 nan 8.270 nan 0.000 0.440 57 S N 0.521 116.273 115.700 0.086 0.000 2.345 57 S HA -0.153 4.320 4.470 0.006 0.000 0.220 57 S C 1.937 176.583 174.600 0.076 0.000 1.031 57 S CA 0.865 59.127 58.200 0.102 0.000 0.996 57 S CB -0.002 63.307 63.200 0.182 0.000 0.882 57 S HN 0.207 nan 8.310 nan 0.000 0.445 58 Q N 0.991 120.831 119.800 0.067 0.000 2.248 58 Q HA -0.033 4.310 4.340 0.006 0.000 0.208 58 Q C 1.918 177.937 176.000 0.031 0.000 0.984 58 Q CA 1.506 57.334 55.803 0.041 0.000 0.875 58 Q CB -0.661 28.094 28.738 0.029 0.000 0.910 58 Q HN 0.630 nan 8.270 nan 0.000 0.433 59 S N 0.909 116.628 115.700 0.031 0.000 2.597 59 S HA 0.065 4.539 4.470 0.006 0.000 0.224 59 S C 0.083 174.697 174.600 0.023 0.000 0.955 59 S CA -0.284 57.929 58.200 0.023 0.000 0.933 59 S CB 0.136 63.348 63.200 0.019 0.000 0.788 59 S HN 0.311 nan 8.310 nan 0.000 0.488 60 N N 1.245 119.963 118.700 0.030 0.000 2.721 60 N HA -0.140 4.604 4.740 0.006 0.000 0.249 60 N C -0.003 175.522 175.510 0.025 0.000 1.072 60 N CA 0.528 53.595 53.050 0.029 0.000 0.710 60 N CB -1.795 36.705 38.487 0.021 0.000 0.993 60 N HN 0.436 nan 8.380 nan 0.000 0.547 61 L N 0.101 121.341 121.223 0.027 0.000 2.664 61 L HA 0.192 4.536 4.340 0.006 0.000 0.166 61 L C 1.724 178.608 176.870 0.023 0.000 1.824 61 L CA -0.248 54.605 54.840 0.022 0.000 3.021 61 L CB -0.198 41.872 42.059 0.019 0.000 2.992 61 L HN 0.044 nan 8.230 nan 0.000 0.755 62 D N -0.282 120.130 120.400 0.019 0.000 2.319 62 D HA 0.102 4.745 4.640 0.006 0.000 0.230 62 D C -0.017 176.293 176.300 0.016 0.000 1.094 62 D CA 0.465 54.476 54.000 0.018 0.000 0.856 62 D CB 0.256 41.063 40.800 0.012 0.000 0.915 62 D HN -0.019 nan 8.370 nan 0.000 0.517 63 I N 0.711 121.295 120.570 0.022 0.000 2.686 63 I HA 0.331 4.504 4.170 0.006 0.000 0.295 63 I C -1.112 175.035 176.117 0.050 0.000 1.114 63 I CA -1.120 60.188 61.300 0.014 0.000 1.038 63 I CB 2.198 40.194 38.000 -0.007 0.000 1.238 63 I HN -0.099 nan 8.210 nan 0.000 0.420 64 L N 6.526 127.786 121.223 0.062 0.000 2.349 64 L HA 0.626 4.969 4.340 0.006 0.000 0.278 64 L C -1.897 175.084 176.870 0.183 0.000 0.996 64 L CA -0.259 54.650 54.840 0.116 0.000 0.825 64 L CB 1.408 43.526 42.059 0.099 0.000 1.243 64 L HN 0.337 nan 8.230 nan 0.000 0.412 65 F N 6.518 126.509 119.950 0.068 0.000 2.610 65 F HA 0.539 5.070 4.527 0.007 0.000 0.355 65 F C -1.369 174.487 175.800 0.093 0.000 1.140 65 F CA -1.086 56.959 58.000 0.074 0.000 1.037 65 F CB 1.160 40.178 39.000 0.031 0.000 1.287 65 F HN 0.315 nan 8.300 nan 0.000 0.457 66 L N 4.047 125.497 121.223 0.380 0.000 2.317 66 L HA 0.743 5.087 4.340 0.006 0.000 0.281 66 L C 0.559 177.567 176.870 0.230 0.000 1.024 66 L CA -0.917 54.065 54.840 0.237 0.000 0.810 66 L CB 1.888 44.068 42.059 0.201 0.000 1.240 66 L HN 0.624 nan 8.230 nan 0.000 0.427 67 G N 1.248 110.155 108.800 0.178 0.000 2.441 67 G HA2 0.681 4.644 3.960 0.006 0.000 0.334 67 G HA3 0.681 4.644 3.960 0.006 0.000 0.334 67 G C -1.100 173.797 174.900 -0.004 0.000 1.161 67 G CA -0.479 44.658 45.100 0.060 0.000 0.935 67 G HN 0.691 nan 8.290 nan 0.000 0.488 68 A N 0.596 123.267 122.820 -0.248 0.000 2.273 68 A HA 0.751 5.074 4.320 0.006 0.000 0.315 68 A C -1.238 176.067 177.584 -0.466 0.000 1.256 68 A CA -0.555 51.349 52.037 -0.221 0.000 0.851 68 A CB 0.373 19.242 19.000 -0.218 0.000 1.172 68 A HN 0.471 nan 8.150 nan 0.000 0.508 69 F N 1.728 121.635 119.950 -0.071 0.000 2.458 69 F HA 0.621 5.151 4.527 0.006 0.000 0.336 69 F C 0.622 176.373 175.800 -0.082 0.000 1.114 69 F CA -0.262 57.697 58.000 -0.068 0.000 0.987 69 F CB 2.351 41.328 39.000 -0.039 0.000 1.130 69 F HN 0.643 nan 8.300 nan 0.000 0.458 70 A N 2.516 125.363 122.820 0.045 0.000 2.363 70 A HA 0.566 4.890 4.320 0.006 0.000 0.296 70 A C -0.527 177.099 177.584 0.069 0.000 1.237 70 A CA -0.667 51.382 52.037 0.020 0.000 0.773 70 A CB 0.242 19.204 19.000 -0.062 0.000 1.153 70 A HN 0.806 nan 8.150 nan 0.000 0.473 71 D N 1.765 122.209 120.400 0.073 0.000 2.708 71 D HA -0.165 4.478 4.640 0.006 0.000 0.236 71 D C 0.657 177.007 176.300 0.085 0.000 1.146 71 D CA 1.883 55.922 54.000 0.065 0.000 0.662 71 D CB -1.425 39.409 40.800 0.056 0.000 1.059 71 D HN 0.990 nan 8.370 nan 0.000 0.428 72 S N -2.541 113.234 115.700 0.125 0.000 3.476 72 S HA -0.227 4.246 4.470 0.006 0.000 0.309 72 S C 0.464 175.220 174.600 0.260 0.000 1.222 72 S CA 1.295 59.598 58.200 0.171 0.000 0.922 72 S CB -1.063 62.174 63.200 0.061 0.000 1.023 72 S HN 0.475 nan 8.310 nan 0.000 0.591 73 T N 1.991 116.672 114.554 0.212 0.000 2.779 73 T HA 0.552 4.906 4.350 0.006 0.000 0.280 73 T C -0.138 174.542 174.700 -0.032 0.000 0.987 73 T CA -0.527 61.641 62.100 0.113 0.000 0.966 73 T CB 1.212 70.114 68.868 0.056 0.000 0.933 73 T HN 0.268 nan 8.240 nan 0.000 0.442 74 L N 5.475 126.612 121.223 -0.144 0.000 2.410 74 L HA 0.348 4.692 4.340 0.006 0.000 0.273 74 L C 0.524 177.251 176.870 -0.239 0.000 1.144 74 L CA 0.260 54.825 54.840 -0.458 0.000 0.863 74 L CB 0.187 42.046 42.059 -0.334 0.000 1.140 74 L HN 0.727 nan 8.230 nan 0.000 0.463 75 I N 1.577 121.947 120.570 -0.334 0.000 4.442 75 I HA 0.745 4.919 4.170 0.006 0.000 0.331 75 I C 0.364 176.264 176.117 -0.361 0.000 1.364 75 I CA 0.275 61.380 61.300 -0.325 0.000 1.207 75 I CB 0.225 37.873 38.000 -0.585 0.000 1.298 75 I HN 0.559 nan 8.210 nan 0.000 0.463 76 G N 0.863 109.481 108.800 -0.303 0.000 2.387 76 G HA2 0.576 4.539 3.960 0.006 0.000 0.294 76 G HA3 0.576 4.539 3.960 0.006 0.000 0.294 76 G C -1.630 173.199 174.900 -0.119 0.000 1.509 76 G CA -0.419 44.478 45.100 -0.338 0.000 0.806 76 G HN 0.443 nan 8.290 nan 0.000 0.546 77 F N -1.207 118.751 119.950 0.012 0.000 2.719 77 F HA 0.830 5.360 4.527 0.005 0.000 0.309 77 F C -1.380 174.523 175.800 0.172 0.000 1.138 77 F CA -1.424 56.631 58.000 0.092 0.000 0.943 77 F CB 1.631 40.727 39.000 0.160 0.000 1.304 77 F HN 0.613 nan 8.300 nan 0.000 0.445 78 I N 1.124 121.979 120.570 0.476 0.000 2.689 78 I HA 0.571 4.745 4.170 0.006 0.000 0.299 78 I C -1.536 174.846 176.117 0.441 0.000 1.059 78 I CA -0.426 61.097 61.300 0.371 0.000 1.055 78 I CB 2.090 40.233 38.000 0.238 0.000 1.243 78 I HN 0.904 nan 8.210 nan 0.000 0.425 79 E N 6.877 127.243 120.200 0.277 0.000 2.278 79 E HA 0.523 4.876 4.350 0.006 0.000 0.272 79 E C -2.062 174.556 176.600 0.029 0.000 0.890 79 E CA -0.574 55.856 56.400 0.051 0.000 0.770 79 E CB 1.877 31.383 29.700 -0.324 0.000 1.212 79 E HN 0.495 nan 8.360 nan 0.000 0.415 80 L N 2.708 123.946 121.223 0.025 0.000 2.333 80 L HA 0.553 4.896 4.340 0.006 0.000 0.263 80 L C -0.720 176.159 176.870 0.015 0.000 1.014 80 L CA -0.929 53.939 54.840 0.046 0.000 0.820 80 L CB 1.654 43.770 42.059 0.094 0.000 1.352 80 L HN 0.313 nan 8.230 nan 0.000 0.421 81 K N 1.691 122.110 120.400 0.031 0.000 2.274 81 K HA 0.723 5.047 4.320 0.006 0.000 0.262 81 K C -1.441 175.184 176.600 0.043 0.000 0.961 81 K CA -0.054 56.248 56.287 0.025 0.000 0.833 81 K CB 0.877 33.392 32.500 0.026 0.000 1.102 81 K HN 0.512 nan 8.250 nan 0.000 0.436 82 I N 5.793 126.384 120.570 0.035 0.000 2.406 82 I HA 0.429 4.602 4.170 0.006 0.000 0.290 82 I C -0.567 175.568 176.117 0.031 0.000 0.999 82 I CA -0.742 60.581 61.300 0.038 0.000 1.124 82 I CB 1.466 39.487 38.000 0.035 0.000 1.289 82 I HN 0.500 nan 8.210 nan 0.000 0.441 83 I N 6.173 126.763 120.570 0.033 0.000 2.476 83 I HA 0.464 4.638 4.170 0.006 0.000 0.281 83 I C 0.775 176.907 176.117 0.026 0.000 1.040 83 I CA -0.223 61.094 61.300 0.028 0.000 1.094 83 I CB 1.457 39.475 38.000 0.029 0.000 1.219 83 I HN 0.934 nan 8.210 nan 0.000 0.450 84 A N 6.096 128.928 122.820 0.021 0.000 5.318 84 A HA -0.347 3.977 4.320 0.006 0.000 0.329 84 A C 1.205 178.802 177.584 0.022 0.000 1.789 84 A CA 2.123 54.171 52.037 0.019 0.000 0.711 84 A CB -1.171 17.840 19.000 0.017 0.000 1.398 84 A HN 0.772 nan 8.150 nan 0.000 0.392 85 N N 1.418 120.131 118.700 0.023 0.000 2.521 85 N HA 0.159 4.903 4.740 0.006 0.000 0.188 85 N C 0.386 175.920 175.510 0.040 0.000 1.146 85 N CA 1.429 54.496 53.050 0.028 0.000 0.893 85 N CB -0.091 38.410 38.487 0.025 0.000 0.975 85 N HN 0.629 nan 8.380 nan 0.000 0.451 86 K N -0.398 120.027 120.400 0.041 0.000 2.306 86 K HA 0.803 5.126 4.320 0.006 0.000 0.236 86 K C -0.974 175.663 176.600 0.061 0.000 1.013 86 K CA -0.929 55.388 56.287 0.051 0.000 0.857 86 K CB 2.271 34.794 32.500 0.040 0.000 1.214 86 K HN -0.057 nan 8.250 nan 0.000 0.449 87 A N 0.971 123.838 122.820 0.078 0.000 2.549 87 A HA 0.491 4.815 4.320 0.006 0.000 0.297 87 A C -1.723 175.922 177.584 0.101 0.000 1.061 87 A CA -0.550 51.542 52.037 0.092 0.000 0.690 87 A CB 1.621 20.690 19.000 0.115 0.000 1.287 87 A HN 0.746 nan 8.150 nan 0.000 0.402 88 E N 1.752 122.014 120.200 0.102 0.000 2.218 88 E HA 0.521 4.875 4.350 0.006 0.000 0.263 88 E C -1.657 175.014 176.600 0.119 0.000 0.879 88 E CA -0.539 55.931 56.400 0.115 0.000 0.762 88 E CB 1.458 31.235 29.700 0.129 0.000 1.166 88 E HN 0.684 nan 8.360 nan 0.000 0.415 89 L N 6.840 128.138 121.223 0.125 0.000 2.325 89 L HA 0.222 4.566 4.340 0.006 0.000 0.284 89 L C 0.440 177.373 176.870 0.106 0.000 1.089 89 L CA -0.221 54.686 54.840 0.111 0.000 0.836 89 L CB 0.353 42.462 42.059 0.083 0.000 1.184 89 L HN 0.834 nan 8.230 nan 0.000 0.444 90 L N 4.534 125.815 121.223 0.097 0.000 2.062 90 L HA 0.127 4.470 4.340 0.006 0.000 0.202 90 L C 0.679 177.630 176.870 0.134 0.000 1.079 90 L CA 0.748 55.645 54.840 0.095 0.000 0.755 90 L CB -0.333 41.746 42.059 0.034 0.000 0.913 90 L HN 0.614 nan 8.230 nan 0.000 0.445 91 R N 0.236 120.834 120.500 0.164 0.000 2.795 91 R HA 0.624 4.967 4.340 0.006 0.000 0.275 91 R C -1.388 175.056 176.300 0.240 0.000 0.981 91 R CA -0.805 55.436 56.100 0.235 0.000 0.917 91 R CB 2.310 32.824 30.300 0.356 0.000 1.202 91 R HN -0.083 nan 8.270 nan 0.000 0.469 92 L N 1.968 123.300 121.223 0.182 0.000 2.435 92 L HA 0.290 4.634 4.340 0.006 0.000 0.259 92 L C -1.771 175.061 176.870 -0.062 0.000 1.563 92 L CA -0.780 54.112 54.840 0.086 0.000 0.789 92 L CB 0.453 42.582 42.059 0.116 0.000 0.989 92 L HN 0.695 nan 8.230 nan 0.000 0.522 93 Y N 2.197 122.297 120.300 -0.333 0.000 2.359 93 Y HA 0.584 5.137 4.550 0.005 0.000 0.330 93 Y C -1.157 174.440 175.900 -0.504 0.000 1.143 93 Y CA -0.143 57.670 58.100 -0.478 0.000 1.318 93 Y CB 1.177 39.221 38.460 -0.694 0.000 1.234 93 Y HN 0.529 nan 8.280 nan 0.000 0.522 94 L N 6.538 126.945 121.223 -1.360 0.000 2.436 94 L HA 0.415 4.758 4.340 0.006 0.000 0.268 94 L C -1.022 175.099 176.870 -1.248 0.000 0.974 94 L CA -0.774 53.443 54.840 -1.038 0.000 0.826 94 L CB 1.705 43.416 42.059 -0.580 0.000 1.291 94 L HN 0.590 nan 8.230 nan 0.000 0.406 95 K N 5.682 125.584 120.400 -0.830 0.000 2.484 95 K HA 0.050 4.374 4.320 0.006 0.000 0.280 95 K C -1.702 174.717 176.600 -0.303 0.000 1.013 95 K CA -1.071 54.955 56.287 -0.434 0.000 1.029 95 K CB 0.498 32.970 32.500 -0.047 0.000 0.902 95 K HN 0.403 nan 8.250 nan 0.000 0.481 96 P HA -0.233 nan 4.420 nan 0.000 0.218 96 P C 0.471 177.644 177.300 -0.211 0.000 1.152 96 P CA 1.432 64.289 63.100 -0.406 0.000 0.857 96 P CB 0.258 31.532 31.700 -0.710 0.000 0.787 97 E N -1.626 118.436 120.200 -0.230 0.000 2.097 97 E HA -0.199 4.154 4.350 0.006 0.000 0.196 97 E C 1.273 177.723 176.600 -0.250 0.000 1.000 97 E CA 1.344 57.560 56.400 -0.308 0.000 0.804 97 E CB -0.981 28.334 29.700 -0.641 0.000 0.740 97 E HN 0.507 nan 8.360 nan 0.000 0.454 98 Y N -0.205 120.035 120.300 -0.099 0.000 2.470 98 Y HA 0.143 4.696 4.550 0.005 0.000 0.284 98 Y C 1.776 177.545 175.900 -0.218 0.000 1.188 98 Y CA 0.311 58.299 58.100 -0.187 0.000 1.269 98 Y CB -0.018 38.311 38.460 -0.218 0.000 1.094 98 Y HN -0.052 nan 8.280 nan 0.000 0.518 99 T N -0.698 113.853 114.554 -0.005 0.000 2.821 99 T HA -0.189 4.165 4.350 0.006 0.000 0.267 99 T C 1.710 176.418 174.700 0.012 0.000 1.046 99 T CA 1.837 63.907 62.100 -0.050 0.000 1.139 99 T CB -0.293 68.539 68.868 -0.060 0.000 0.871 99 T HN 0.616 nan 8.240 nan 0.000 0.454 100 H N 1.017 120.058 119.070 -0.049 0.000 2.529 100 H HA 0.274 4.833 4.556 0.006 0.000 0.277 100 H C 0.844 176.172 175.328 0.000 0.000 0.999 100 H CA 0.332 56.367 56.048 -0.022 0.000 1.256 100 H CB -0.166 29.577 29.762 -0.031 0.000 1.402 100 H HN 0.267 nan 8.280 nan 0.000 0.566 101 K N 0.574 120.705 120.400 -0.450 0.000 2.273 101 K HA 0.302 4.625 4.320 0.006 0.000 0.240 101 K C 1.358 177.904 176.600 -0.090 0.000 1.056 101 K CA 0.452 56.575 56.287 -0.274 0.000 0.910 101 K CB 0.348 32.690 32.500 -0.264 0.000 1.196 101 K HN 0.234 nan 8.250 nan 0.000 0.509 102 K N 0.827 121.198 120.400 -0.050 0.000 2.410 102 K HA 0.137 4.461 4.320 0.006 0.000 0.200 102 K C 1.399 178.005 176.600 0.010 0.000 1.023 102 K CA 0.362 56.650 56.287 0.002 0.000 1.149 102 K CB -0.792 31.709 32.500 0.000 0.000 0.859 102 K HN 0.481 nan 8.250 nan 0.000 0.514 103 I N 0.330 120.882 120.570 -0.030 0.000 2.226 103 I HA -0.153 4.020 4.170 0.006 0.000 0.245 103 I C 2.801 178.898 176.117 -0.034 0.000 1.100 103 I CA 1.480 62.748 61.300 -0.052 0.000 1.374 103 I CB -0.156 37.774 38.000 -0.118 0.000 1.057 103 I HN 0.429 nan 8.210 nan 0.000 0.413 104 G N 0.736 109.513 108.800 -0.038 0.000 2.418 104 G HA2 -0.289 3.675 3.960 0.006 0.000 0.217 104 G HA3 -0.289 3.675 3.960 0.006 0.000 0.217 104 G C 1.718 176.770 174.900 0.252 0.000 1.158 104 G CA 0.809 45.887 45.100 -0.037 0.000 0.771 104 G HN 0.322 nan 8.290 nan 0.000 0.545 105 K N -0.149 120.420 120.400 0.283 0.000 2.155 105 K HA -0.047 4.276 4.320 0.006 0.000 0.203 105 K C 2.506 179.171 176.600 0.108 0.000 1.052 105 K CA 1.507 57.905 56.287 0.185 0.000 0.948 105 K CB -0.158 32.378 32.500 0.060 0.000 0.728 105 K HN 0.277 nan 8.250 nan 0.000 0.448 106 T N 1.672 116.271 114.554 0.075 0.000 2.777 106 T HA -0.085 4.268 4.350 0.006 0.000 0.266 106 T C 1.779 176.519 174.700 0.067 0.000 1.040 106 T CA 1.092 63.223 62.100 0.052 0.000 1.141 106 T CB -0.118 68.764 68.868 0.023 0.000 0.868 106 T HN 0.135 nan 8.240 nan 0.000 0.444 107 L N 0.369 121.633 121.223 0.069 0.000 2.083 107 L HA -0.050 4.294 4.340 0.006 0.000 0.209 107 L C 2.402 179.348 176.870 0.127 0.000 1.083 107 L CA 0.810 55.701 54.840 0.086 0.000 0.752 107 L CB -0.450 41.650 42.059 0.069 0.000 0.899 107 L HN 0.210 nan 8.230 nan 0.000 0.433 108 L N -0.715 120.604 121.223 0.160 0.000 2.093 108 L HA -0.176 4.167 4.340 0.006 0.000 0.208 108 L C 2.208 179.175 176.870 0.161 0.000 1.085 108 L CA 1.420 56.379 54.840 0.198 0.000 0.755 108 L CB -0.290 41.920 42.059 0.252 0.000 0.904 108 L HN 0.133 nan 8.230 nan 0.000 0.435 109 L N -0.671 120.624 121.223 0.120 0.000 2.072 109 L HA -0.096 4.247 4.340 0.006 0.000 0.205 109 L C 2.405 179.316 176.870 0.069 0.000 1.079 109 L CA 1.634 56.529 54.840 0.091 0.000 0.752 109 L CB -0.781 41.318 42.059 0.065 0.000 0.906 109 L HN 0.252 nan 8.230 nan 0.000 0.436 110 E N 0.173 120.415 120.200 0.070 0.000 2.110 110 E HA -0.183 4.171 4.350 0.006 0.000 0.193 110 E C 2.216 178.851 176.600 0.060 0.000 0.988 110 E CA 1.267 57.702 56.400 0.058 0.000 0.804 110 E CB -0.521 29.217 29.700 0.064 0.000 0.745 110 E HN 0.619 nan 8.360 nan 0.000 0.458 111 A N 1.665 124.537 122.820 0.087 0.000 1.908 111 A HA -0.245 4.079 4.320 0.006 0.000 0.218 111 A C 2.050 179.656 177.584 0.035 0.000 1.181 111 A CA 1.710 53.800 52.037 0.088 0.000 0.627 111 A CB -0.471 18.611 19.000 0.138 0.000 0.818 111 A HN 0.246 nan 8.150 nan 0.000 0.445 112 E N -0.475 119.741 120.200 0.026 0.000 2.072 112 E HA -0.205 4.149 4.350 0.006 0.000 0.191 112 E C 2.067 178.587 176.600 -0.133 0.000 0.985 112 E CA 1.208 57.547 56.400 -0.102 0.000 0.801 112 E CB -0.186 29.497 29.700 -0.029 0.000 0.750 112 E HN 0.654 nan 8.360 nan 0.000 0.452 113 K N 0.976 121.346 120.400 -0.050 0.000 2.032 113 K HA -0.184 4.139 4.320 0.006 0.000 0.218 113 K C 1.197 177.766 176.600 -0.051 0.000 1.054 113 K CA 1.110 57.373 56.287 -0.041 0.000 0.941 113 K CB -0.294 32.203 32.500 -0.005 0.000 0.720 113 K HN -0.024 nan 8.250 nan 0.000 0.449 117 K N 2.035 122.389 120.400 -0.076 0.000 1.987 117 K HA -0.203 4.121 4.320 0.006 0.000 0.216 117 K C 1.848 178.429 176.600 -0.032 0.000 1.051 117 K CA 2.348 58.610 56.287 -0.041 0.000 0.942 117 K CB -0.134 32.348 32.500 -0.030 0.000 0.722 117 K HN 0.078 nan 8.250 nan 0.000 0.444 118 K N -0.833 119.548 120.400 -0.032 0.000 2.286 118 K HA -0.150 4.173 4.320 0.006 0.000 0.203 118 K C 0.673 177.263 176.600 -0.016 0.000 1.045 118 K CA 1.376 57.652 56.287 -0.018 0.000 0.935 118 K CB -0.142 32.351 32.500 -0.012 0.000 0.737 118 K HN 0.611 nan 8.250 nan 0.000 0.460 119 G N 0.166 108.950 108.800 -0.027 0.000 2.138 119 G HA2 -0.188 3.775 3.960 0.006 0.000 0.193 119 G HA3 -0.188 3.775 3.960 0.006 0.000 0.193 119 G C -0.242 174.656 174.900 -0.003 0.000 0.998 119 G CA -0.082 45.010 45.100 -0.014 0.000 0.668 119 G HN 0.152 nan 8.290 nan 0.000 0.516 120 I N 1.186 121.746 120.570 -0.015 0.000 2.517 120 I HA 0.219 4.393 4.170 0.006 0.000 0.285 120 I C 1.767 177.931 176.117 0.078 0.000 1.106 120 I CA 0.075 61.388 61.300 0.021 0.000 1.402 120 I CB 0.985 38.993 38.000 0.014 0.000 1.399 120 I HN 0.134 nan 8.210 nan 0.000 0.535 121 L N 5.319 126.602 121.223 0.100 0.000 2.558 121 L HA 0.238 4.582 4.340 0.006 0.000 0.225 121 L C 0.786 177.746 176.870 0.150 0.000 1.128 121 L CA 0.407 55.319 54.840 0.121 0.000 0.868 121 L CB -0.214 41.878 42.059 0.055 0.000 1.006 121 L HN 0.673 nan 8.230 nan 0.000 0.454 122 E N -0.896 119.410 120.200 0.177 0.000 2.389 122 E HA 0.179 4.533 4.350 0.006 0.000 0.281 122 E C -2.053 174.603 176.600 0.093 0.000 1.072 122 E CA -0.626 55.805 56.400 0.051 0.000 0.845 122 E CB 2.291 31.977 29.700 -0.023 0.000 1.239 122 E HN -0.063 nan 8.360 nan 0.000 0.434 123 C N 3.893 123.179 119.300 -0.023 0.000 2.482 123 C HA 0.742 5.205 4.460 0.006 0.000 0.317 123 C C -0.829 174.152 174.990 -0.014 0.000 1.197 123 C CA -0.322 58.733 59.018 0.061 0.000 1.432 123 C CB 0.632 28.501 27.740 0.215 0.000 2.062 123 C HN 0.718 nan 8.230 nan 0.000 0.471 124 R N 3.423 123.957 120.500 0.056 0.000 2.892 124 R HA 0.942 5.286 4.340 0.006 0.000 0.265 124 R C -1.504 174.825 176.300 0.048 0.000 1.025 124 R CA -0.647 55.463 56.100 0.016 0.000 0.982 124 R CB 1.955 32.205 30.300 -0.084 0.000 1.185 124 R HN 0.745 nan 8.270 nan 0.000 0.484 125 L N -2.076 119.096 121.223 -0.085 0.000 2.845 125 L HA 0.446 4.789 4.340 0.006 0.000 0.256 125 L C -1.712 175.022 176.870 -0.227 0.000 0.968 125 L CA -1.062 53.722 54.840 -0.093 0.000 0.944 125 L CB 0.518 42.501 42.059 -0.126 0.000 1.494 125 L HN 0.472 nan 8.230 nan 0.000 0.419 126 Y N 0.778 121.082 120.300 0.006 0.000 2.361 126 Y HA 0.888 5.441 4.550 0.004 0.000 0.332 126 Y C -0.065 175.861 175.900 0.043 0.000 1.101 126 Y CA -1.007 57.122 58.100 0.048 0.000 1.137 126 Y CB 2.314 40.810 38.460 0.060 0.000 1.207 126 Y HN 0.483 nan 8.280 nan 0.000 0.463 127 V N 2.453 122.518 119.914 0.252 0.000 2.733 127 V HA 0.134 4.258 4.120 0.006 0.000 0.306 127 V C -0.412 175.853 176.094 0.284 0.000 1.084 127 V CA -1.056 61.409 62.300 0.275 0.000 0.905 127 V CB 1.596 33.613 31.823 0.323 0.000 1.010 127 V HN 0.779 nan 8.190 nan 0.000 0.424 128 H N 4.184 123.360 119.070 0.176 0.000 2.871 128 H HA 0.116 4.675 4.556 0.006 0.000 0.355 128 H C 1.286 176.656 175.328 0.070 0.000 1.092 128 H CA 0.697 56.792 56.048 0.079 0.000 1.420 128 H CB 0.997 30.807 29.762 0.080 0.000 1.400 128 H HN 0.705 nan 8.280 nan 0.000 0.604 129 R N 2.699 122.915 120.500 -0.474 0.000 2.193 129 R HA -0.100 4.244 4.340 0.006 0.000 0.229 129 R C 0.983 177.365 176.300 0.137 0.000 1.110 129 R CA 1.317 57.233 56.100 -0.306 0.000 0.988 129 R CB 0.225 30.168 30.300 -0.596 0.000 0.871 129 R HN 0.712 nan 8.270 nan 0.000 0.458 130 Q N -0.173 119.847 119.800 0.367 0.000 2.319 130 Q HA 0.022 4.366 4.340 0.006 0.000 0.202 130 Q C -0.233 175.897 176.000 0.216 0.000 0.896 130 Q CA -0.126 55.839 55.803 0.270 0.000 0.942 130 Q CB 0.359 29.246 28.738 0.248 0.000 1.083 130 Q HN 0.101 nan 8.270 nan 0.000 0.510 131 N N 0.777 119.646 118.700 0.282 0.000 3.034 131 N HA 0.073 4.816 4.740 0.006 0.000 0.265 131 N C 0.296 175.962 175.510 0.260 0.000 1.166 131 N CA 0.092 53.283 53.050 0.236 0.000 1.081 131 N CB 0.456 39.101 38.487 0.263 0.000 1.378 131 N HN -0.098 nan 8.380 nan 0.000 0.520 132 S N 0.774 116.583 115.700 0.181 0.000 2.380 132 S HA -0.188 4.285 4.470 0.006 0.000 0.229 132 S C 1.872 176.606 174.600 0.222 0.000 1.050 132 S CA 1.922 60.226 58.200 0.174 0.000 1.100 132 S CB -0.232 63.028 63.200 0.101 0.000 0.984 132 S HN 0.448 nan 8.310 nan 0.000 0.434 133 V N 1.686 121.693 119.914 0.156 0.000 2.252 133 V HA -0.201 3.923 4.120 0.006 0.000 0.249 133 V C 2.650 178.836 176.094 0.153 0.000 1.056 133 V CA 2.077 64.450 62.300 0.122 0.000 1.022 133 V CB -1.784 30.068 31.823 0.049 0.000 0.641 133 V HN 0.592 nan 8.190 nan 0.000 0.445 134 G N -0.893 108.019 108.800 0.188 0.000 2.433 134 G HA2 -0.315 3.648 3.960 0.006 0.000 0.216 134 G HA3 -0.315 3.648 3.960 0.006 0.000 0.216 134 G C 1.563 176.704 174.900 0.402 0.000 1.186 134 G CA 1.062 46.316 45.100 0.257 0.000 0.779 134 G HN 0.456 nan 8.290 nan 0.000 0.543 135 F N 2.046 122.172 119.950 0.293 0.000 2.065 135 F HA -0.176 4.353 4.527 0.005 0.000 0.298 135 F C 2.985 178.878 175.800 0.155 0.000 1.112 135 F CA 2.124 60.271 58.000 0.245 0.000 1.212 135 F CB -0.315 38.796 39.000 0.185 0.000 0.975 135 F HN 0.162 nan 8.300 nan 0.000 0.476 136 S N -0.086 115.823 115.700 0.348 0.000 2.368 136 S HA -0.209 4.264 4.470 0.006 0.000 0.225 136 S C 1.814 176.436 174.600 0.037 0.000 1.030 136 S CA 1.350 59.666 58.200 0.193 0.000 0.999 136 S CB -0.783 62.528 63.200 0.186 0.000 0.844 136 S HN 0.522 nan 8.310 nan 0.000 0.459 137 F N 1.088 120.946 119.950 -0.152 0.000 2.113 137 F HA -0.141 4.389 4.527 0.005 0.000 0.297 137 F C 1.820 177.382 175.800 -0.398 0.000 1.103 137 F CA 1.420 59.222 58.000 -0.329 0.000 1.248 137 F CB -0.318 38.355 39.000 -0.545 0.000 0.999 137 F HN 0.199 nan 8.300 nan 0.000 0.475 138 Y N -1.577 118.662 120.300 -0.101 0.000 2.337 138 Y HA -0.097 4.457 4.550 0.007 0.000 0.293 138 Y C 2.892 178.662 175.900 -0.217 0.000 1.123 138 Y CA 1.528 59.430 58.100 -0.331 0.000 1.201 138 Y CB -1.791 36.366 38.460 -0.506 0.000 1.011 138 Y HN 0.207 nan 8.280 nan 0.000 0.545 139 Y N 0.880 121.080 120.300 -0.166 0.000 2.145 139 Y HA -0.221 4.332 4.550 0.006 0.000 0.286 139 Y C 2.345 178.174 175.900 -0.117 0.000 1.145 139 Y CA 2.082 60.058 58.100 -0.205 0.000 1.148 139 Y CB -0.972 37.312 38.460 -0.294 0.000 0.981 139 Y HN 0.192 nan 8.280 nan 0.000 0.507 140 K N 0.245 120.554 120.400 -0.151 0.000 2.504 140 K HA -0.068 4.256 4.320 0.006 0.000 0.195 140 K C 0.554 177.047 176.600 -0.179 0.000 1.036 140 K CA 0.732 56.929 56.287 -0.149 0.000 0.984 140 K CB -0.155 32.254 32.500 -0.152 0.000 0.788 140 K HN 0.531 nan 8.250 nan 0.000 0.488 141 N N -0.224 118.358 118.700 -0.197 0.000 2.238 141 N HA 0.064 4.807 4.740 0.006 0.000 0.222 141 N C 0.193 175.755 175.510 0.087 0.000 1.133 141 N CA 0.726 53.706 53.050 -0.116 0.000 0.854 141 N CB 1.518 39.835 38.487 -0.283 0.000 1.041 141 N HN 0.342 nan 8.380 nan 0.000 0.510 142 G N 0.573 109.403 108.800 0.051 0.000 2.157 142 G HA2 -0.249 3.714 3.960 0.006 0.000 0.239 142 G HA3 -0.249 3.714 3.960 0.006 0.000 0.239 142 G C -0.283 174.606 174.900 -0.018 0.000 0.982 142 G CA -0.474 44.625 45.100 -0.001 0.000 0.650 142 G HN 0.207 nan 8.290 nan 0.000 0.527 143 F N 2.125 122.000 119.950 -0.125 0.000 2.424 143 F HA 0.499 5.029 4.527 0.005 0.000 0.356 143 F C 1.021 176.713 175.800 -0.181 0.000 1.110 143 F CA -0.331 57.589 58.000 -0.133 0.000 1.161 143 F CB 1.060 40.010 39.000 -0.083 0.000 1.115 143 F HN -0.071 nan 8.300 nan 0.000 0.507 144 K N 2.960 123.316 120.400 -0.073 0.000 2.159 144 K HA 0.470 4.794 4.320 0.006 0.000 0.266 144 K C -0.836 175.727 176.600 -0.062 0.000 0.975 144 K CA -0.987 55.249 56.287 -0.086 0.000 0.865 144 K CB 2.165 34.607 32.500 -0.097 0.000 1.087 144 K HN 0.238 nan 8.250 nan 0.000 0.446 145 V N 4.258 124.138 119.914 -0.056 0.000 2.425 145 V HA -0.051 4.072 4.120 0.006 0.000 0.276 145 V C 0.959 177.060 176.094 0.012 0.000 1.017 145 V CA 0.612 62.910 62.300 -0.003 0.000 1.062 145 V CB 0.324 32.139 31.823 -0.013 0.000 0.997 145 V HN 0.761 nan 8.190 nan 0.000 0.476 146 E N 2.500 122.709 120.200 0.015 0.000 2.307 146 E HA 0.181 4.535 4.350 0.006 0.000 0.195 146 E C 0.178 176.800 176.600 0.036 0.000 0.975 146 E CA 0.346 56.749 56.400 0.005 0.000 0.878 146 E CB 0.554 30.237 29.700 -0.029 0.000 0.845 146 E HN 0.804 nan 8.360 nan 0.000 0.488 147 D N -1.065 119.376 120.400 0.068 0.000 2.639 147 D HA 0.197 4.840 4.640 0.006 0.000 0.271 147 D C -1.374 175.024 176.300 0.163 0.000 1.254 147 D CA -0.402 53.655 54.000 0.095 0.000 0.810 147 D CB 1.646 42.487 40.800 0.068 0.000 1.351 147 D HN -0.101 nan 8.370 nan 0.000 0.427 148 T N -0.682 113.965 114.554 0.154 0.000 3.064 148 T HA 0.393 4.747 4.350 0.006 0.000 0.367 148 T C -0.830 173.911 174.700 0.069 0.000 1.202 148 T CA -0.907 61.283 62.100 0.151 0.000 1.133 148 T CB 0.657 69.624 68.868 0.166 0.000 1.074 148 T HN 0.118 nan 8.240 nan 0.000 0.519 149 D N 2.553 123.003 120.400 0.084 0.000 2.422 149 D HA 0.496 5.139 4.640 0.006 0.000 0.227 149 D C 1.462 177.774 176.300 0.020 0.000 1.190 149 D CA 1.478 55.527 54.000 0.081 0.000 0.905 149 D CB 0.069 40.975 40.800 0.176 0.000 1.034 149 D HN 0.929 nan 8.370 nan 0.000 0.507 150 G N 3.391 112.185 108.800 -0.009 0.000 2.889 150 G HA2 -0.327 3.637 3.960 0.006 0.000 0.308 150 G HA3 -0.327 3.637 3.960 0.006 0.000 0.308 150 G C 0.865 175.701 174.900 -0.106 0.000 1.248 150 G CA 0.467 45.545 45.100 -0.037 0.000 0.982 150 G HN 0.703 nan 8.290 nan 0.000 0.571 151 S N 1.331 116.942 115.700 -0.149 0.000 2.602 151 S HA 0.473 4.946 4.470 0.006 0.000 0.240 151 S C -0.302 173.987 174.600 -0.519 0.000 0.992 151 S CA 0.851 58.863 58.200 -0.314 0.000 0.971 151 S CB -0.067 63.013 63.200 -0.200 0.000 0.855 151 S HN 0.513 nan 8.310 nan 0.000 0.481 152 D N 0.087 120.297 120.400 -0.317 0.000 2.419 152 D HA 0.465 5.108 4.640 0.006 0.000 0.234 152 D C -1.031 175.134 176.300 -0.224 0.000 1.014 152 D CA -0.327 53.529 54.000 -0.241 0.000 0.919 152 D CB 1.173 42.012 40.800 0.065 0.000 1.366 152 D HN 0.182 nan 8.370 nan 0.000 0.490 153 F N 0.731 120.750 119.950 0.115 0.000 2.404 153 F HA 0.485 5.015 4.527 0.005 0.000 0.339 153 F C 0.781 176.621 175.800 0.068 0.000 1.105 153 F CA -0.751 57.321 58.000 0.120 0.000 1.087 153 F CB 0.983 40.109 39.000 0.211 0.000 1.143 153 F HN -0.012 nan 8.300 nan 0.000 0.491 157 K N 2.029 121.960 120.400 -0.782 0.000 2.695 157 K HA 0.273 4.597 4.320 0.006 0.000 0.255 157 K C -1.279 174.852 176.600 -0.782 0.000 1.016 157 K CA -0.457 55.267 56.287 -0.940 0.000 0.928 157 K CB 1.488 32.999 32.500 -1.650 0.000 1.235 157 K HN 0.584 nan 8.250 nan 0.000 0.467 158 K N 2.270 122.325 120.400 -0.575 0.000 2.149 158 K HA 0.260 4.584 4.320 0.006 0.000 0.245 158 K C -0.217 175.974 176.600 -0.681 0.000 1.024 158 K CA -0.129 55.885 56.287 -0.454 0.000 0.899 158 K CB 0.492 32.851 32.500 -0.236 0.000 1.038 158 K HN 0.364 nan 8.250 nan 0.000 0.496 159 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 159 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 159 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 159 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758