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 1apy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPLPLVVNTW PFKNATEAAW RALASGGSAL DAVESGCAMc EREQcDGSVG DATA SEQUENCE FGGSPDELGE TTLDAMIMDG TTMDVGAVGD LRRIKNAIGV ARKVLEHTTH DATA SEQUENCE TLLVGESATT FAQSMGFINE DLSTSASQAL HSDWLARNcQ PNYWRNVIPD DATA SEQUENCE PSKYcGPYKP P 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.627 174.600 0.045 0.000 1.055 2 S CA 0.000 58.219 58.200 0.033 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 P HA 0.315 nan 4.420 nan 0.000 0.231 3 P C -0.367 176.978 177.300 0.075 0.000 1.168 3 P CA 0.355 63.484 63.100 0.048 0.000 0.779 3 P CB 0.056 31.775 31.700 0.031 0.000 0.844 4 L N 0.537 121.802 121.223 0.070 0.000 2.395 4 L HA 0.316 4.662 4.340 0.010 0.000 0.269 4 L C -1.883 175.050 176.870 0.104 0.000 1.133 4 L CA -2.201 52.689 54.840 0.083 0.000 0.812 4 L CB -0.173 41.914 42.059 0.048 0.000 1.125 4 L HN -0.154 nan 8.230 nan 0.000 0.452 5 P HA 0.331 nan 4.420 nan 0.000 0.272 5 P C -1.170 176.291 177.300 0.269 0.000 1.240 5 P CA -0.484 62.699 63.100 0.138 0.000 0.791 5 P CB 0.768 32.476 31.700 0.013 0.000 0.978 6 L N 1.245 122.593 121.223 0.208 0.000 2.431 6 L HA 0.607 4.953 4.340 0.010 0.000 0.266 6 L C -1.555 175.421 176.870 0.177 0.000 0.978 6 L CA -0.624 54.326 54.840 0.184 0.000 0.822 6 L CB 2.255 44.370 42.059 0.094 0.000 1.310 6 L HN 0.090 nan 8.230 nan 0.000 0.409 7 V N 5.233 125.248 119.914 0.168 0.000 2.525 7 V HA 0.714 4.839 4.120 0.010 0.000 0.299 7 V C -0.967 175.168 176.094 0.067 0.000 1.034 7 V CA -0.542 61.843 62.300 0.141 0.000 0.863 7 V CB 2.055 34.010 31.823 0.221 0.000 0.999 7 V HN 0.557 nan 8.190 nan 0.000 0.423 8 V N 5.752 125.694 119.914 0.047 0.000 2.638 8 V HA 0.649 4.775 4.120 0.010 0.000 0.306 8 V C -0.553 175.548 176.094 0.012 0.000 1.052 8 V CA -0.705 61.602 62.300 0.010 0.000 0.885 8 V CB 2.095 33.911 31.823 -0.010 0.000 0.999 8 V HN 1.004 nan 8.190 nan 0.000 0.424 9 N N 1.243 119.941 118.700 -0.002 0.000 2.329 9 N HA 0.406 5.152 4.740 0.010 0.000 0.282 9 N C -0.494 174.970 175.510 -0.077 0.000 1.198 9 N CA -0.529 52.527 53.050 0.010 0.000 0.790 9 N CB 2.461 41.005 38.487 0.096 0.000 1.579 9 N HN 0.590 nan 8.380 nan 0.000 0.475 10 T N -1.517 112.970 114.554 -0.111 0.000 2.926 10 T HA 0.284 4.640 4.350 0.010 0.000 0.307 10 T C -0.186 174.249 174.700 -0.441 0.000 1.059 10 T CA -0.118 61.751 62.100 -0.385 0.000 1.122 10 T CB -0.385 68.227 68.868 -0.426 0.000 0.972 10 T HN 0.709 nan 8.240 nan 0.000 0.545 11 W N 0.068 121.120 121.300 -0.413 0.000 3.078 11 W HA -0.075 4.590 4.660 0.009 0.000 0.298 11 W C -2.420 173.721 176.519 -0.629 0.000 0.699 11 W CA -0.489 56.436 57.345 -0.701 0.000 0.459 11 W CB -1.576 27.037 29.460 -1.412 0.000 2.859 11 W HN 0.572 nan 8.180 nan 0.000 0.416 12 P HA 0.052 nan 4.420 nan 0.000 0.261 12 P C -0.287 177.068 177.300 0.091 0.000 1.650 12 P CA 0.359 63.432 63.100 -0.046 0.000 0.846 12 P CB -0.584 31.132 31.700 0.027 0.000 1.758 13 F N 1.232 121.261 119.950 0.131 0.000 2.652 13 F HA 0.133 4.666 4.527 0.009 0.000 0.352 13 F C 1.818 177.658 175.800 0.066 0.000 1.259 13 F CA -1.160 56.897 58.000 0.094 0.000 1.249 13 F CB -0.279 38.789 39.000 0.113 0.000 1.628 13 F HN 0.077 nan 8.300 nan 0.000 0.654 14 K N -0.103 120.421 120.400 0.207 0.000 2.148 14 K HA -0.150 4.176 4.320 0.010 0.000 0.204 14 K C 1.169 177.836 176.600 0.111 0.000 1.050 14 K CA 1.131 57.490 56.287 0.120 0.000 0.942 14 K CB -0.085 32.459 32.500 0.073 0.000 0.724 14 K HN 0.288 nan 8.250 nan 0.000 0.446 15 N N 1.353 120.122 118.700 0.115 0.000 2.289 15 N HA -0.080 4.666 4.740 0.010 0.000 0.184 15 N C 1.816 177.385 175.510 0.098 0.000 1.016 15 N CA 1.303 54.406 53.050 0.089 0.000 0.872 15 N CB -0.047 38.480 38.487 0.066 0.000 0.973 15 N HN 0.402 nan 8.380 nan 0.000 0.433 16 A N 0.395 123.291 122.820 0.126 0.000 1.930 16 A HA -0.043 4.283 4.320 0.010 0.000 0.215 16 A C 2.295 179.960 177.584 0.136 0.000 1.176 16 A CA 1.427 53.540 52.037 0.128 0.000 0.632 16 A CB -0.690 18.410 19.000 0.166 0.000 0.819 16 A HN 0.251 nan 8.150 nan 0.000 0.445 17 T N -0.420 114.217 114.554 0.138 0.000 2.821 17 T HA -0.125 4.231 4.350 0.010 0.000 0.267 17 T C 1.795 176.581 174.700 0.142 0.000 1.046 17 T CA 1.532 63.706 62.100 0.122 0.000 1.139 17 T CB -0.164 68.749 68.868 0.076 0.000 0.871 17 T HN 0.664 nan 8.240 nan 0.000 0.454 18 E N 1.100 121.373 120.200 0.122 0.000 2.047 18 E HA -0.046 4.310 4.350 0.010 0.000 0.191 18 E C 2.373 179.076 176.600 0.173 0.000 0.987 18 E CA 0.979 57.463 56.400 0.140 0.000 0.799 18 E CB -0.260 29.498 29.700 0.097 0.000 0.752 18 E HN 0.477 nan 8.360 nan 0.000 0.449 19 A N 0.713 123.612 122.820 0.132 0.000 1.969 19 A HA -0.059 4.267 4.320 0.010 0.000 0.218 19 A C 2.302 179.958 177.584 0.120 0.000 1.169 19 A CA 1.610 53.713 52.037 0.111 0.000 0.635 19 A CB -0.626 18.425 19.000 0.086 0.000 0.810 19 A HN 0.387 nan 8.150 nan 0.000 0.445 20 A N -1.275 121.633 122.820 0.146 0.000 1.898 20 A HA -0.138 4.188 4.320 0.010 0.000 0.216 20 A C 2.124 179.815 177.584 0.178 0.000 1.181 20 A CA 1.205 53.328 52.037 0.143 0.000 0.620 20 A CB -0.869 18.223 19.000 0.153 0.000 0.819 20 A HN 0.829 nan 8.150 nan 0.000 0.442 21 W N 0.912 122.228 121.300 0.028 0.000 2.355 21 W HA -0.183 4.479 4.660 0.003 0.000 0.309 21 W C 2.303 178.834 176.519 0.020 0.000 1.206 21 W CA 1.723 59.082 57.345 0.022 0.000 1.284 21 W CB -0.238 29.235 29.460 0.022 0.000 1.145 21 W HN 0.326 nan 8.180 nan 0.000 0.502 22 R N 0.221 120.817 120.500 0.160 0.000 2.117 22 R HA -0.185 4.161 4.340 0.010 0.000 0.243 22 R C 2.449 178.723 176.300 -0.043 0.000 1.143 22 R CA 1.866 57.992 56.100 0.044 0.000 0.968 22 R CB -0.893 29.459 30.300 0.087 0.000 0.863 22 R HN 0.151 nan 8.270 nan 0.000 0.444 23 A N 1.016 123.825 122.820 -0.020 0.000 1.933 23 A HA -0.124 4.202 4.320 0.010 0.000 0.218 23 A C 2.149 179.673 177.584 -0.100 0.000 1.175 23 A CA 1.133 53.148 52.037 -0.037 0.000 0.628 23 A CB -0.421 18.577 19.000 -0.003 0.000 0.814 23 A HN 0.180 nan 8.150 nan 0.000 0.444 24 L N -0.969 120.147 121.223 -0.179 0.000 2.044 24 L HA -0.144 4.202 4.340 0.010 0.000 0.205 24 L C 3.121 179.800 176.870 -0.318 0.000 1.075 24 L CA 0.968 55.646 54.840 -0.271 0.000 0.747 24 L CB -0.603 41.208 42.059 -0.413 0.000 0.903 24 L HN 0.423 nan 8.230 nan 0.000 0.435 25 A N -0.628 121.945 122.820 -0.411 0.000 1.948 25 A HA -0.196 4.130 4.320 0.010 0.000 0.220 25 A C 2.229 179.715 177.584 -0.164 0.000 1.177 25 A CA 2.028 53.877 52.037 -0.315 0.000 0.636 25 A CB -0.580 18.259 19.000 -0.269 0.000 0.815 25 A HN 0.387 nan 8.150 nan 0.000 0.449 26 S N -1.065 114.561 115.700 -0.123 0.000 2.786 26 S HA 0.355 4.831 4.470 0.010 0.000 0.223 26 S C 1.319 175.877 174.600 -0.071 0.000 0.956 26 S CA 0.749 58.905 58.200 -0.074 0.000 0.961 26 S CB -0.478 62.693 63.200 -0.048 0.000 0.784 26 S HN 1.600 nan 8.310 nan 0.000 0.519 27 G N 1.194 109.938 108.800 -0.094 0.000 2.148 27 G HA2 -0.204 3.762 3.960 0.010 0.000 0.254 27 G HA3 -0.204 3.762 3.960 0.010 0.000 0.254 27 G C 0.347 175.208 174.900 -0.066 0.000 0.981 27 G CA -0.185 44.868 45.100 -0.077 0.000 0.670 27 G HN 0.809 nan 8.290 nan 0.000 0.528 28 G N 0.099 108.856 108.800 -0.071 0.000 2.569 28 G HA2 0.625 4.591 3.960 0.010 0.000 0.249 28 G HA3 0.625 4.591 3.960 0.010 0.000 0.249 28 G C 0.732 175.602 174.900 -0.051 0.000 1.216 28 G CA 0.883 45.952 45.100 -0.051 0.000 0.845 28 G HN 1.568 nan 8.290 nan 0.000 0.568 29 S N -0.014 115.667 115.700 -0.031 0.000 2.634 29 S HA 0.478 4.954 4.470 0.010 0.000 0.261 29 S C 1.748 176.337 174.600 -0.019 0.000 1.271 29 S CA 0.151 58.336 58.200 -0.025 0.000 0.985 29 S CB 1.379 64.570 63.200 -0.015 0.000 0.968 29 S HN 1.254 nan 8.310 nan 0.000 0.568 30 A N 0.586 123.398 122.820 -0.013 0.000 1.940 30 A HA 0.010 4.336 4.320 0.010 0.000 0.219 30 A C 2.165 179.755 177.584 0.011 0.000 1.176 30 A CA 1.320 53.357 52.037 0.000 0.000 0.631 30 A CB -1.127 17.876 19.000 0.004 0.000 0.814 30 A HN 0.815 nan 8.150 nan 0.000 0.446 31 L N -0.571 120.657 121.223 0.009 0.000 2.083 31 L HA -0.186 4.160 4.340 0.010 0.000 0.209 31 L C 2.035 178.918 176.870 0.022 0.000 1.083 31 L CA 1.415 56.265 54.840 0.016 0.000 0.752 31 L CB -0.611 41.455 42.059 0.011 0.000 0.899 31 L HN 0.346 nan 8.230 nan 0.000 0.433 32 D N 0.098 120.506 120.400 0.014 0.000 2.144 32 D HA -0.150 4.495 4.640 0.010 0.000 0.199 32 D C 2.188 178.503 176.300 0.024 0.000 0.984 32 D CA 1.446 55.456 54.000 0.017 0.000 0.834 32 D CB 0.035 40.837 40.800 0.004 0.000 0.955 32 D HN 0.321 nan 8.370 nan 0.000 0.465 33 A N 0.739 123.571 122.820 0.020 0.000 1.858 33 A HA -0.129 4.197 4.320 0.010 0.000 0.216 33 A C 2.575 180.192 177.584 0.055 0.000 1.190 33 A CA 1.225 53.283 52.037 0.035 0.000 0.617 33 A CB -0.833 18.186 19.000 0.031 0.000 0.827 33 A HN 0.127 nan 8.150 nan 0.000 0.443 34 V N 0.198 120.142 119.914 0.050 0.000 2.287 34 V HA -0.300 3.825 4.120 0.010 0.000 0.248 34 V C 2.576 178.706 176.094 0.060 0.000 1.053 34 V CA 2.430 64.765 62.300 0.057 0.000 1.027 34 V CB -0.743 31.108 31.823 0.047 0.000 0.646 34 V HN 0.772 nan 8.190 nan 0.000 0.447 35 E N -0.086 120.146 120.200 0.054 0.000 2.077 35 E HA -0.211 4.145 4.350 0.010 0.000 0.193 35 E C 2.350 178.988 176.600 0.064 0.000 0.989 35 E CA 1.618 58.054 56.400 0.061 0.000 0.800 35 E CB -0.083 29.655 29.700 0.063 0.000 0.746 35 E HN 0.591 nan 8.360 nan 0.000 0.452 36 S N -0.277 115.459 115.700 0.060 0.000 2.368 36 S HA -0.099 4.377 4.470 0.010 0.000 0.225 36 S C 1.800 176.441 174.600 0.069 0.000 1.030 36 S CA 0.965 59.201 58.200 0.061 0.000 0.999 36 S CB -0.365 62.868 63.200 0.055 0.000 0.844 36 S HN 0.521 nan 8.310 nan 0.000 0.459 37 G N 0.472 109.319 108.800 0.078 0.000 2.414 37 G HA2 -0.202 3.764 3.960 0.010 0.000 0.215 37 G HA3 -0.202 3.764 3.960 0.010 0.000 0.215 37 G C 1.619 176.569 174.900 0.083 0.000 1.188 37 G CA 1.136 46.291 45.100 0.091 0.000 0.783 37 G HN 0.567 nan 8.290 nan 0.000 0.537 38 C N 1.036 120.383 119.300 0.079 0.000 2.429 38 C HA 0.180 4.646 4.460 0.010 0.000 0.277 38 C C 3.549 178.569 174.990 0.051 0.000 1.262 38 C CA 0.796 59.856 59.018 0.069 0.000 1.733 38 C CB -0.961 26.820 27.740 0.068 0.000 2.010 38 C HN 0.559 nan 8.230 nan 0.000 0.483 39 A N -0.008 122.847 122.820 0.059 0.000 1.972 39 A HA -0.229 4.097 4.320 0.010 0.000 0.219 39 A C 2.043 179.657 177.584 0.050 0.000 1.169 39 A CA 2.102 54.175 52.037 0.060 0.000 0.635 39 A CB -0.597 18.446 19.000 0.072 0.000 0.810 39 A HN 0.512 nan 8.150 nan 0.000 0.446 40 M N -0.632 118.995 119.600 0.045 0.000 2.149 40 M HA -0.132 4.354 4.480 0.010 0.000 0.261 40 M C 1.954 178.254 176.300 0.001 0.000 1.064 40 M CA 1.703 57.024 55.300 0.034 0.000 1.102 40 M CB -0.928 31.699 32.600 0.046 0.000 1.369 40 M HN 0.414 nan 8.290 nan 0.000 0.408 41 c N 0.130 118.712 118.600 -0.030 0.000 2.481 41 c HA 0.005 4.581 4.570 0.010 0.000 0.275 41 c C 2.323 176.359 174.090 -0.090 0.000 1.419 41 c CA 0.533 56.786 56.329 -0.127 0.000 1.773 41 c CB -1.115 41.259 42.510 -0.226 0.000 1.862 41 c HN 0.602 nan 8.230 nan 0.000 0.530 42 E N 0.405 120.600 120.200 -0.008 0.000 2.072 42 E HA -0.127 4.229 4.350 0.010 0.000 0.190 42 E C 2.367 179.041 176.600 0.122 0.000 0.982 42 E CA 0.893 57.322 56.400 0.049 0.000 0.803 42 E CB -0.054 29.693 29.700 0.079 0.000 0.755 42 E HN 0.582 nan 8.360 nan 0.000 0.453 43 R N 0.880 121.443 120.500 0.106 0.000 2.075 43 R HA -0.102 4.244 4.340 0.010 0.000 0.232 43 R C 1.977 178.350 176.300 0.122 0.000 1.126 43 R CA 1.199 57.389 56.100 0.150 0.000 0.963 43 R CB -0.132 30.220 30.300 0.086 0.000 0.858 43 R HN 0.191 nan 8.270 nan 0.000 0.435 44 E N 0.741 120.954 120.200 0.021 0.000 2.427 44 E HA -0.080 4.276 4.350 0.010 0.000 0.196 44 E C -0.219 176.314 176.600 -0.111 0.000 1.028 44 E CA -0.003 56.376 56.400 -0.036 0.000 0.864 44 E CB 0.212 29.876 29.700 -0.059 0.000 0.813 44 E HN 0.241 nan 8.360 nan 0.000 0.514 45 Q N -0.446 119.267 119.800 -0.144 0.000 2.463 45 Q HA -0.197 4.149 4.340 0.010 0.000 0.299 45 Q C -0.748 175.098 176.000 -0.257 0.000 1.353 45 Q CA 0.007 55.667 55.803 -0.238 0.000 0.828 45 Q CB -2.573 25.959 28.738 -0.343 0.000 1.157 45 Q HN 0.343 nan 8.270 nan 0.000 0.436 46 c N 1.892 120.285 118.600 -0.345 0.000 2.271 46 c HA -0.084 4.492 4.570 0.010 0.000 0.397 46 c C 1.288 175.146 174.090 -0.387 0.000 1.533 46 c CA 0.573 56.576 56.329 -0.544 0.000 1.433 46 c CB -0.710 41.047 42.510 -1.256 0.000 2.511 46 c HN 0.728 nan 8.230 nan 0.000 0.610 47 D N 1.511 121.792 120.400 -0.199 0.000 3.070 47 D HA -0.207 4.439 4.640 0.010 0.000 0.220 47 D C 1.254 177.471 176.300 -0.140 0.000 1.176 47 D CA 2.345 56.280 54.000 -0.109 0.000 0.924 47 D CB -1.325 39.439 40.800 -0.061 0.000 1.124 47 D HN 1.344 nan 8.370 nan 0.000 0.411 48 G N -0.784 107.914 108.800 -0.170 0.000 2.168 48 G HA2 -0.339 3.627 3.960 0.010 0.000 0.257 48 G HA3 -0.339 3.627 3.960 0.010 0.000 0.257 48 G C 0.793 175.605 174.900 -0.147 0.000 0.997 48 G CA 1.440 46.440 45.100 -0.167 0.000 0.708 48 G HN 1.122 nan 8.290 nan 0.000 0.520 49 S N -2.125 113.486 115.700 -0.147 0.000 2.629 49 S HA 0.634 5.109 4.470 0.010 0.000 0.236 49 S C 0.223 174.772 174.600 -0.086 0.000 1.010 49 S CA 0.410 58.547 58.200 -0.105 0.000 0.981 49 S CB 1.193 64.335 63.200 -0.097 0.000 0.919 49 S HN 0.993 nan 8.310 nan 0.000 0.514 50 V N 0.986 120.824 119.914 -0.128 0.000 2.808 50 V HA 0.808 4.934 4.120 0.010 0.000 0.308 50 V C 0.542 176.572 176.094 -0.107 0.000 1.099 50 V CA 0.092 62.331 62.300 -0.101 0.000 0.920 50 V CB 0.797 32.539 31.823 -0.136 0.000 1.014 50 V HN 0.791 nan 8.190 nan 0.000 0.425 51 G N 3.567 112.343 108.800 -0.041 0.000 2.757 51 G HA2 0.014 3.980 3.960 0.010 0.000 0.638 51 G HA3 0.014 3.980 3.960 0.010 0.000 0.638 51 G C -0.540 174.360 174.900 -0.000 0.000 1.344 51 G CA -0.170 44.944 45.100 0.023 0.000 0.855 51 G HN 1.873 nan 8.290 nan 0.000 0.537 52 F N -0.174 119.756 119.950 -0.033 0.000 2.527 52 F HA 0.485 5.018 4.527 0.009 0.000 0.316 52 F C 1.588 177.368 175.800 -0.033 0.000 1.258 52 F CA 0.026 58.009 58.000 -0.029 0.000 1.314 52 F CB -0.136 38.852 39.000 -0.019 0.000 1.200 52 F HN 2.405 nan 8.300 nan 0.000 0.577 53 G N 0.102 108.809 108.800 -0.156 0.000 2.249 53 G HA2 0.196 4.162 3.960 0.010 0.000 0.273 53 G HA3 0.196 4.162 3.960 0.010 0.000 0.273 53 G C 0.042 174.802 174.900 -0.233 0.000 1.036 53 G CA 0.247 45.200 45.100 -0.245 0.000 0.824 53 G HN 1.770 nan 8.290 nan 0.000 0.504 54 G N -2.251 106.450 108.800 -0.165 0.000 2.684 54 G HA2 0.701 4.667 3.960 0.010 0.000 0.290 54 G HA3 0.701 4.667 3.960 0.010 0.000 0.290 54 G C 0.284 175.126 174.900 -0.097 0.000 1.425 54 G CA 0.501 45.519 45.100 -0.138 0.000 0.822 54 G HN 1.441 nan 8.290 nan 0.000 0.482 55 S N 1.130 116.776 115.700 -0.090 0.000 3.378 55 S HA -0.131 4.345 4.470 0.010 0.000 0.365 55 S C -1.828 172.717 174.600 -0.091 0.000 0.951 55 S CA 0.746 58.896 58.200 -0.084 0.000 1.274 55 S CB -1.348 61.806 63.200 -0.075 0.000 0.915 55 S HN 0.719 nan 8.310 nan 0.000 0.513 56 P HA 0.207 nan 4.420 nan 0.000 0.268 56 P C 0.203 177.410 177.300 -0.155 0.000 1.205 56 P CA -0.257 62.772 63.100 -0.119 0.000 0.771 56 P CB 0.528 32.161 31.700 -0.112 0.000 0.858 57 D N 1.297 121.615 120.400 -0.137 0.000 2.398 57 D HA -0.003 4.643 4.640 0.010 0.000 0.264 57 D C 1.118 177.332 176.300 -0.143 0.000 1.263 57 D CA -0.279 53.651 54.000 -0.117 0.000 1.037 57 D CB -0.024 40.746 40.800 -0.050 0.000 1.101 57 D HN 0.364 nan 8.370 nan 0.000 0.551 58 E N -1.422 118.755 120.200 -0.039 0.000 2.219 58 E HA -0.136 4.220 4.350 0.010 0.000 0.198 58 E C 1.437 178.236 176.600 0.332 0.000 0.998 58 E CA 0.756 57.230 56.400 0.124 0.000 0.818 58 E CB -0.139 29.816 29.700 0.425 0.000 0.741 58 E HN 0.282 nan 8.360 nan 0.000 0.477 59 L N -0.871 120.427 121.223 0.124 0.000 2.607 59 L HA 0.186 4.532 4.340 0.010 0.000 0.228 59 L C 1.421 178.122 176.870 -0.282 0.000 1.123 59 L CA 0.848 55.722 54.840 0.057 0.000 0.890 59 L CB 0.407 42.501 42.059 0.058 0.000 1.103 59 L HN 0.198 nan 8.230 nan 0.000 0.468 60 G N -0.677 107.754 108.800 -0.615 0.000 2.176 60 G HA2 -0.320 3.646 3.960 0.010 0.000 0.253 60 G HA3 -0.320 3.646 3.960 0.010 0.000 0.253 60 G C 0.405 175.125 174.900 -0.300 0.000 0.979 60 G CA 0.308 44.926 45.100 -0.803 0.000 0.641 60 G HN 0.392 nan 8.290 nan 0.000 0.530 61 E N 0.769 120.862 120.200 -0.178 0.000 2.266 61 E HA 0.549 4.905 4.350 0.010 0.000 0.277 61 E C -0.340 176.218 176.600 -0.069 0.000 1.018 61 E CA -0.277 56.070 56.400 -0.089 0.000 0.840 61 E CB 0.649 30.319 29.700 -0.050 0.000 1.082 61 E HN 0.067 nan 8.360 nan 0.000 0.395 62 T N 3.437 117.967 114.554 -0.039 0.000 2.744 62 T HA 0.292 4.648 4.350 0.010 0.000 0.291 62 T C -0.552 174.142 174.700 -0.010 0.000 0.957 62 T CA -0.513 61.572 62.100 -0.026 0.000 1.002 62 T CB 0.913 69.780 68.868 -0.003 0.000 0.919 62 T HN 0.547 nan 8.240 nan 0.000 0.468 63 T N 2.191 116.732 114.554 -0.020 0.000 2.841 63 T HA 0.742 5.098 4.350 0.010 0.000 0.283 63 T C -0.441 174.249 174.700 -0.017 0.000 1.000 63 T CA -0.984 61.107 62.100 -0.015 0.000 0.977 63 T CB 0.780 69.635 68.868 -0.021 0.000 0.979 63 T HN 0.341 nan 8.240 nan 0.000 0.446 64 L N 2.078 123.295 121.223 -0.011 0.000 2.334 64 L HA 0.713 5.059 4.340 0.010 0.000 0.272 64 L C -0.601 176.257 176.870 -0.020 0.000 1.020 64 L CA -1.134 53.699 54.840 -0.012 0.000 0.812 64 L CB 1.366 43.426 42.059 0.001 0.000 1.264 64 L HN 0.657 nan 8.230 nan 0.000 0.439 65 D N 1.267 121.656 120.400 -0.018 0.000 2.738 65 D HA 0.784 5.430 4.640 0.010 0.000 0.237 65 D C -0.862 175.431 176.300 -0.011 0.000 1.123 65 D CA -0.239 53.749 54.000 -0.021 0.000 0.856 65 D CB 2.540 43.325 40.800 -0.024 0.000 1.552 65 D HN 0.678 nan 8.370 nan 0.000 0.480 66 A N 1.154 123.966 122.820 -0.014 0.000 2.608 66 A HA 0.772 5.098 4.320 0.010 0.000 0.292 66 A C -1.507 176.074 177.584 -0.007 0.000 1.066 66 A CA -0.746 51.289 52.037 -0.003 0.000 0.676 66 A CB 2.192 21.192 19.000 -0.001 0.000 1.277 66 A HN 0.496 nan 8.150 nan 0.000 0.413 67 M N 1.516 121.118 119.600 0.004 0.000 2.520 67 M HA 0.768 5.254 4.480 0.010 0.000 0.280 67 M C -2.371 173.937 176.300 0.013 0.000 1.232 67 M CA -0.619 54.682 55.300 0.002 0.000 0.892 67 M CB 1.927 34.527 32.600 -0.001 0.000 1.728 67 M HN 0.947 nan 8.290 nan 0.000 0.475 68 I N 4.009 124.586 120.570 0.011 0.000 2.607 68 I HA 0.533 4.709 4.170 0.010 0.000 0.290 68 I C -1.952 174.171 176.117 0.011 0.000 1.129 68 I CA -0.579 60.731 61.300 0.018 0.000 1.042 68 I CB 2.249 40.265 38.000 0.026 0.000 1.242 68 I HN 0.961 nan 8.210 nan 0.000 0.421 69 M N 6.929 126.535 119.600 0.011 0.000 2.326 69 M HA 0.412 4.898 4.480 0.010 0.000 0.306 69 M C -1.768 174.536 176.300 0.006 0.000 1.054 69 M CA -0.530 54.773 55.300 0.006 0.000 0.922 69 M CB 1.619 34.221 32.600 0.004 0.000 1.632 69 M HN 0.506 nan 8.290 nan 0.000 0.436 70 D N 3.158 123.559 120.400 0.002 0.000 2.347 70 D HA 0.328 4.974 4.640 0.010 0.000 0.235 70 D C 1.040 177.340 176.300 -0.000 0.000 1.149 70 D CA 0.177 54.177 54.000 0.001 0.000 0.850 70 D CB 1.507 42.305 40.800 -0.003 0.000 1.061 70 D HN 0.817 nan 8.370 nan 0.000 0.487 71 G N 2.825 111.625 108.800 0.001 0.000 2.443 71 G HA2 -0.223 3.743 3.960 0.010 0.000 0.219 71 G HA3 -0.223 3.743 3.960 0.010 0.000 0.219 71 G C 1.332 176.231 174.900 -0.001 0.000 1.131 71 G CA 0.952 46.053 45.100 0.000 0.000 0.775 71 G HN 0.539 nan 8.290 nan 0.000 0.547 72 T N 0.928 115.480 114.554 -0.002 0.000 2.668 72 T HA -0.130 4.226 4.350 0.010 0.000 0.262 72 T C 2.785 177.482 174.700 -0.004 0.000 1.045 72 T CA 2.171 64.269 62.100 -0.004 0.000 1.152 72 T CB -0.596 68.269 68.868 -0.005 0.000 0.864 72 T HN 0.524 nan 8.240 nan 0.000 0.419 73 T N -0.625 113.926 114.554 -0.005 0.000 3.051 73 T HA 0.229 4.585 4.350 0.010 0.000 0.255 73 T C 1.143 175.840 174.700 -0.006 0.000 1.085 73 T CA 0.233 62.329 62.100 -0.006 0.000 1.109 73 T CB -0.369 68.493 68.868 -0.009 0.000 0.921 73 T HN 0.317 nan 8.240 nan 0.000 0.488 74 M N 0.948 120.545 119.600 -0.005 0.000 2.808 74 M HA -0.119 4.367 4.480 0.010 0.000 0.212 74 M C -1.323 174.974 176.300 -0.005 0.000 0.518 74 M CA 0.163 55.461 55.300 -0.004 0.000 0.702 74 M CB -1.642 30.956 32.600 -0.004 0.000 2.583 74 M HN 0.264 nan 8.290 nan 0.000 0.608 75 D N 0.375 120.771 120.400 -0.006 0.000 2.304 75 D HA 0.627 5.273 4.640 0.010 0.000 0.247 75 D C -0.181 176.116 176.300 -0.005 0.000 1.089 75 D CA 0.075 54.070 54.000 -0.007 0.000 0.910 75 D CB 1.474 42.267 40.800 -0.011 0.000 1.199 75 D HN 0.019 nan 8.370 nan 0.000 0.426 76 V N 0.673 120.584 119.914 -0.005 0.000 2.760 76 V HA 0.701 4.827 4.120 0.010 0.000 0.309 76 V C 0.346 176.436 176.094 -0.008 0.000 1.077 76 V CA -0.919 61.377 62.300 -0.005 0.000 0.910 76 V CB 2.201 34.019 31.823 -0.007 0.000 1.008 76 V HN 0.596 nan 8.190 nan 0.000 0.424 77 G N 2.438 111.234 108.800 -0.007 0.000 2.557 77 G HA2 0.815 4.781 3.960 0.010 0.000 0.310 77 G HA3 0.815 4.781 3.960 0.010 0.000 0.310 77 G C -0.753 174.135 174.900 -0.019 0.000 1.328 77 G CA -0.119 44.974 45.100 -0.012 0.000 0.945 77 G HN 1.198 nan 8.290 nan 0.000 0.494 78 A N 1.254 124.050 122.820 -0.040 0.000 2.549 78 A HA 0.868 5.194 4.320 0.010 0.000 0.297 78 A C -0.662 176.883 177.584 -0.065 0.000 1.061 78 A CA -0.534 51.478 52.037 -0.042 0.000 0.690 78 A CB 1.879 20.858 19.000 -0.035 0.000 1.287 78 A HN 2.046 nan 8.150 nan 0.000 0.402 79 V N -0.938 118.942 119.914 -0.056 0.000 2.789 79 V HA 1.009 5.135 4.120 0.010 0.000 0.311 79 V C 0.008 176.073 176.094 -0.049 0.000 1.073 79 V CA -0.039 62.224 62.300 -0.063 0.000 0.921 79 V CB 1.457 33.242 31.823 -0.062 0.000 1.009 79 V HN 1.790 nan 8.190 nan 0.000 0.426 80 G N 1.124 109.893 108.800 -0.050 0.000 2.638 80 G HA2 0.576 4.542 3.960 0.010 0.000 0.302 80 G HA3 0.576 4.542 3.960 0.010 0.000 0.302 80 G C -0.456 174.420 174.900 -0.039 0.000 1.365 80 G CA 0.090 45.163 45.100 -0.043 0.000 0.987 80 G HN 1.497 nan 8.290 nan 0.000 0.495 81 D N -0.812 119.567 120.400 -0.035 0.000 2.746 81 D HA -0.186 4.460 4.640 0.010 0.000 0.236 81 D C 0.084 176.371 176.300 -0.022 0.000 1.129 81 D CA 0.409 54.392 54.000 -0.028 0.000 0.691 81 D CB -0.964 39.819 40.800 -0.028 0.000 1.077 81 D HN 0.448 nan 8.370 nan 0.000 0.432 82 L N 0.975 122.184 121.223 -0.024 0.000 2.418 82 L HA 0.340 4.686 4.340 0.010 0.000 0.274 82 L C 0.397 177.261 176.870 -0.011 0.000 1.135 82 L CA 0.549 55.376 54.840 -0.021 0.000 0.870 82 L CB 0.421 42.461 42.059 -0.033 0.000 1.154 82 L HN 0.109 nan 8.230 nan 0.000 0.462 83 R N 5.129 125.627 120.500 -0.004 0.000 2.514 83 R HA 0.558 4.904 4.340 0.010 0.000 0.301 83 R C 0.070 176.375 176.300 0.007 0.000 0.962 83 R CA -0.859 55.242 56.100 0.002 0.000 0.882 83 R CB 1.124 31.427 30.300 0.004 0.000 1.143 83 R HN 0.566 nan 8.270 nan 0.000 0.452 84 R N 0.761 121.267 120.500 0.011 0.000 3.758 84 R HA -0.164 4.182 4.340 0.010 0.000 0.299 84 R C -0.584 175.722 176.300 0.011 0.000 1.182 84 R CA 0.756 56.862 56.100 0.011 0.000 0.809 84 R CB -1.269 29.038 30.300 0.011 0.000 1.249 84 R HN 0.453 nan 8.270 nan 0.000 0.497 85 I N 0.100 120.675 120.570 0.008 0.000 2.499 85 I HA 0.144 4.320 4.170 0.010 0.000 0.288 85 I C 1.229 177.352 176.117 0.010 0.000 1.048 85 I CA -0.640 60.665 61.300 0.008 0.000 1.062 85 I CB 1.845 39.827 38.000 -0.031 0.000 1.238 85 I HN -0.011 nan 8.210 nan 0.000 0.426 86 K N 3.024 123.436 120.400 0.020 0.000 2.044 86 K HA -0.020 4.306 4.320 0.010 0.000 0.204 86 K C 0.988 177.623 176.600 0.058 0.000 1.049 86 K CA 0.816 57.120 56.287 0.029 0.000 0.945 86 K CB 0.150 32.617 32.500 -0.055 0.000 0.724 86 K HN 0.478 nan 8.250 nan 0.000 0.440 87 N N 1.129 119.877 118.700 0.080 0.000 3.178 87 N HA 0.058 4.804 4.740 0.010 0.000 0.300 87 N C 0.663 176.164 175.510 -0.015 0.000 1.242 87 N CA -0.393 52.715 53.050 0.097 0.000 1.192 87 N CB 0.466 39.111 38.487 0.264 0.000 1.463 87 N HN 0.146 nan 8.380 nan 0.000 0.539 88 A N 2.817 125.627 122.820 -0.017 0.000 1.892 88 A HA -0.190 4.136 4.320 0.010 0.000 0.218 88 A C 1.970 179.525 177.584 -0.048 0.000 1.188 88 A CA 1.017 53.023 52.037 -0.052 0.000 0.631 88 A CB -0.402 18.588 19.000 -0.016 0.000 0.822 88 A HN 0.718 nan 8.150 nan 0.000 0.447 89 I N -0.685 119.887 120.570 0.003 0.000 2.830 89 I HA -0.084 4.092 4.170 0.010 0.000 0.263 89 I C 2.168 178.310 176.117 0.043 0.000 1.230 89 I CA 0.963 62.276 61.300 0.022 0.000 1.480 89 I CB -0.261 37.765 38.000 0.042 0.000 1.095 89 I HN 0.358 nan 8.210 nan 0.000 0.455 90 G N 0.029 108.868 108.800 0.065 0.000 2.403 90 G HA2 -0.157 3.809 3.960 0.010 0.000 0.216 90 G HA3 -0.157 3.809 3.960 0.010 0.000 0.216 90 G C 1.548 176.499 174.900 0.085 0.000 1.154 90 G CA 0.808 46.025 45.100 0.195 0.000 0.784 90 G HN 0.312 nan 8.290 nan 0.000 0.538 91 V N 1.443 121.172 119.914 -0.307 0.000 2.379 91 V HA -0.040 4.086 4.120 0.010 0.000 0.245 91 V C 3.285 179.368 176.094 -0.017 0.000 1.044 91 V CA 1.763 63.832 62.300 -0.384 0.000 1.036 91 V CB -0.703 30.834 31.823 -0.476 0.000 0.664 91 V HN 0.438 nan 8.190 nan 0.000 0.453 92 A N 0.314 123.119 122.820 -0.026 0.000 1.940 92 A HA -0.273 4.053 4.320 0.010 0.000 0.219 92 A C 2.390 180.002 177.584 0.047 0.000 1.176 92 A CA 2.161 54.200 52.037 0.003 0.000 0.631 92 A CB -0.574 18.422 19.000 -0.006 0.000 0.814 92 A HN 0.495 nan 8.150 nan 0.000 0.446 93 R N -0.535 120.012 120.500 0.077 0.000 2.115 93 R HA -0.101 4.245 4.340 0.010 0.000 0.230 93 R C 1.680 178.062 176.300 0.136 0.000 1.111 93 R CA 1.337 57.493 56.100 0.092 0.000 0.976 93 R CB -0.051 30.311 30.300 0.103 0.000 0.870 93 R HN 0.251 nan 8.270 nan 0.000 0.445 94 K N 0.006 120.552 120.400 0.243 0.000 2.155 94 K HA -0.033 4.293 4.320 0.010 0.000 0.203 94 K C 1.947 178.806 176.600 0.430 0.000 1.052 94 K CA 0.841 57.376 56.287 0.414 0.000 0.948 94 K CB -0.123 32.713 32.500 0.559 0.000 0.728 94 K HN 0.109 nan 8.250 nan 0.000 0.448 95 V N 1.917 121.977 119.914 0.243 0.000 2.427 95 V HA -0.189 3.937 4.120 0.010 0.000 0.248 95 V C 2.379 178.491 176.094 0.031 0.000 1.051 95 V CA 1.210 63.512 62.300 0.004 0.000 1.048 95 V CB -0.472 31.259 31.823 -0.154 0.000 0.666 95 V HN 0.196 nan 8.190 nan 0.000 0.456 96 L N -0.118 121.124 121.223 0.032 0.000 2.027 96 L HA -0.157 4.189 4.340 0.010 0.000 0.206 96 L C 2.549 179.397 176.870 -0.038 0.000 1.074 96 L CA 1.845 56.684 54.840 -0.002 0.000 0.745 96 L CB -0.232 41.827 42.059 -0.000 0.000 0.898 96 L HN 0.324 nan 8.230 nan 0.000 0.433 97 E N -1.374 118.776 120.200 -0.084 0.000 2.216 97 E HA -0.126 4.230 4.350 0.010 0.000 0.192 97 E C 1.113 177.445 176.600 -0.448 0.000 0.988 97 E CA 0.706 56.931 56.400 -0.291 0.000 0.834 97 E CB 0.111 29.554 29.700 -0.429 0.000 0.772 97 E HN 0.626 nan 8.360 nan 0.000 0.479 98 H N -0.539 118.611 119.070 0.133 0.000 2.672 98 H HA 0.179 4.741 4.556 0.009 0.000 0.277 98 H C 0.410 175.814 175.328 0.126 0.000 1.074 98 H CA 0.633 56.768 56.048 0.144 0.000 1.173 98 H CB 0.811 30.692 29.762 0.199 0.000 1.558 98 H HN 0.094 nan 8.280 nan 0.000 0.539 99 T N -2.127 112.498 114.554 0.118 0.000 2.816 99 T HA 0.228 4.584 4.350 0.010 0.000 0.299 99 T C 0.888 175.545 174.700 -0.071 0.000 1.230 99 T CA -0.500 61.601 62.100 0.001 0.000 1.007 99 T CB 2.108 70.954 68.868 -0.037 0.000 1.289 99 T HN 0.016 nan 8.240 nan 0.000 0.508 100 T N -1.531 112.915 114.554 -0.179 0.000 3.145 100 T HA 0.282 4.638 4.350 0.010 0.000 0.255 100 T C 0.338 174.983 174.700 -0.092 0.000 1.039 100 T CA -0.191 61.833 62.100 -0.128 0.000 0.928 100 T CB -0.474 68.320 68.868 -0.123 0.000 1.029 100 T HN 0.666 nan 8.240 nan 0.000 0.554 101 H N 0.718 119.763 119.070 -0.041 0.000 2.509 101 H HA 0.474 5.036 4.556 0.010 0.000 0.359 101 H C 1.049 176.336 175.328 -0.070 0.000 1.253 101 H CA -0.578 55.433 56.048 -0.061 0.000 1.373 101 H CB 1.459 31.165 29.762 -0.093 0.000 1.555 101 H HN 0.070 nan 8.280 nan 0.000 0.586 102 T N 0.452 115.050 114.554 0.074 0.000 3.056 102 T HA 0.111 4.467 4.350 0.010 0.000 0.241 102 T C 0.196 174.872 174.700 -0.038 0.000 1.006 102 T CA 0.102 62.204 62.100 0.003 0.000 1.115 102 T CB 0.323 69.188 68.868 -0.006 0.000 0.939 102 T HN 0.174 nan 8.240 nan 0.000 0.462 103 L N 1.551 122.733 121.223 -0.068 0.000 2.410 103 L HA 0.699 5.045 4.340 0.010 0.000 0.270 103 L C -2.053 174.733 176.870 -0.141 0.000 0.983 103 L CA -0.891 53.891 54.840 -0.097 0.000 0.822 103 L CB 1.659 43.671 42.059 -0.079 0.000 1.285 103 L HN -0.052 nan 8.230 nan 0.000 0.409 104 L N 5.467 126.598 121.223 -0.153 0.000 2.362 104 L HA 0.849 5.195 4.340 0.010 0.000 0.271 104 L C -0.536 176.269 176.870 -0.108 0.000 1.002 104 L CA -0.506 54.235 54.840 -0.166 0.000 0.818 104 L CB 2.167 44.068 42.059 -0.264 0.000 1.298 104 L HN 0.527 nan 8.230 nan 0.000 0.420 105 V N -0.125 119.740 119.914 -0.081 0.000 3.141 105 V HA 1.068 5.194 4.120 0.010 0.000 0.312 105 V C 0.313 176.388 176.094 -0.031 0.000 1.157 105 V CA -0.070 62.198 62.300 -0.054 0.000 1.041 105 V CB 1.065 32.857 31.823 -0.053 0.000 1.071 105 V HN 1.175 nan 8.190 nan 0.000 0.441 106 G N 2.217 111.004 108.800 -0.023 0.000 2.601 106 G HA2 -0.292 3.674 3.960 0.010 0.000 0.261 106 G HA3 -0.292 3.674 3.960 0.010 0.000 0.261 106 G C 0.665 175.566 174.900 0.003 0.000 1.289 106 G CA 1.260 46.354 45.100 -0.010 0.000 0.920 106 G HN 1.985 nan 8.290 nan 0.000 0.571 107 E N -0.595 119.610 120.200 0.009 0.000 2.204 107 E HA -0.030 4.326 4.350 0.010 0.000 0.195 107 E C 2.406 179.023 176.600 0.029 0.000 0.990 107 E CA 1.846 58.257 56.400 0.018 0.000 0.821 107 E CB -0.282 29.428 29.700 0.017 0.000 0.750 107 E HN 0.367 nan 8.360 nan 0.000 0.477 108 S N 0.992 116.707 115.700 0.026 0.000 2.382 108 S HA -0.091 4.385 4.470 0.010 0.000 0.228 108 S C 2.135 176.778 174.600 0.071 0.000 1.027 108 S CA 1.007 59.231 58.200 0.040 0.000 0.991 108 S CB -0.220 62.991 63.200 0.019 0.000 0.823 108 S HN 0.545 nan 8.310 nan 0.000 0.469 109 A N 1.194 124.042 122.820 0.047 0.000 2.015 109 A HA -0.061 4.265 4.320 0.010 0.000 0.219 109 A C 2.249 179.904 177.584 0.118 0.000 1.163 109 A CA 1.741 53.822 52.037 0.074 0.000 0.646 109 A CB -1.070 17.933 19.000 0.004 0.000 0.806 109 A HN 0.474 nan 8.150 nan 0.000 0.448 110 T N -0.134 114.460 114.554 0.067 0.000 2.777 110 T HA -0.111 4.245 4.350 0.010 0.000 0.266 110 T C 1.988 176.731 174.700 0.072 0.000 1.040 110 T CA 1.907 64.039 62.100 0.053 0.000 1.141 110 T CB -0.499 68.388 68.868 0.033 0.000 0.868 110 T HN 0.543 nan 8.240 nan 0.000 0.444 111 T N 1.916 116.521 114.554 0.084 0.000 2.746 111 T HA -0.041 4.315 4.350 0.010 0.000 0.267 111 T C 1.552 176.310 174.700 0.097 0.000 1.039 111 T CA 0.995 63.142 62.100 0.078 0.000 1.142 111 T CB -0.540 68.374 68.868 0.076 0.000 0.866 111 T HN 0.385 nan 8.240 nan 0.000 0.444 112 F N 2.400 122.362 119.950 0.019 0.000 2.095 112 F HA -0.073 4.460 4.527 0.010 0.000 0.298 112 F C 2.449 178.279 175.800 0.050 0.000 1.104 112 F CA 1.126 59.144 58.000 0.031 0.000 1.232 112 F CB -0.673 38.341 39.000 0.024 0.000 0.987 112 F HN 0.144 nan 8.300 nan 0.000 0.475 113 A N -0.003 122.852 122.820 0.058 0.000 1.933 113 A HA -0.241 4.085 4.320 0.010 0.000 0.218 113 A C 2.147 179.794 177.584 0.105 0.000 1.175 113 A CA 1.860 53.898 52.037 0.002 0.000 0.628 113 A CB -0.869 18.095 19.000 -0.059 0.000 0.814 113 A HN 0.637 nan 8.150 nan 0.000 0.444 114 Q N -0.434 119.392 119.800 0.043 0.000 2.119 114 Q HA -0.102 4.244 4.340 0.010 0.000 0.201 114 Q C 2.374 178.352 176.000 -0.036 0.000 0.972 114 Q CA 1.565 57.388 55.803 0.033 0.000 0.847 114 Q CB -0.184 28.566 28.738 0.019 0.000 0.903 114 Q HN 0.648 nan 8.270 nan 0.000 0.433 115 S N 0.410 116.043 115.700 -0.112 0.000 2.399 115 S HA -0.039 4.437 4.470 0.010 0.000 0.231 115 S C 1.579 176.050 174.600 -0.215 0.000 1.022 115 S CA 0.872 58.971 58.200 -0.168 0.000 0.983 115 S CB 0.049 63.118 63.200 -0.219 0.000 0.803 115 S HN 0.323 nan 8.310 nan 0.000 0.480 116 M N 0.401 119.855 119.600 -0.244 0.000 2.628 116 M HA 0.207 4.693 4.480 0.010 0.000 0.232 116 M C 1.560 177.779 176.300 -0.135 0.000 1.128 116 M CA 0.446 55.642 55.300 -0.174 0.000 1.040 116 M CB -1.063 31.492 32.600 -0.076 0.000 1.608 116 M HN 0.474 nan 8.290 nan 0.000 0.507 117 G N 0.475 109.202 108.800 -0.122 0.000 2.157 117 G HA2 -0.247 3.719 3.960 0.010 0.000 0.239 117 G HA3 -0.247 3.719 3.960 0.010 0.000 0.239 117 G C -0.076 174.669 174.900 -0.258 0.000 0.982 117 G CA -0.441 44.535 45.100 -0.206 0.000 0.650 117 G HN 0.392 nan 8.290 nan 0.000 0.527 118 F N 0.883 120.790 119.950 -0.072 0.000 2.389 118 F HA 0.601 5.134 4.527 0.010 0.000 0.337 118 F C 1.097 176.871 175.800 -0.044 0.000 1.112 118 F CA -1.085 56.888 58.000 -0.046 0.000 1.192 118 F CB 0.653 39.637 39.000 -0.027 0.000 1.185 118 F HN -0.116 nan 8.300 nan 0.000 0.552 119 I N 2.710 123.355 120.570 0.125 0.000 2.395 119 I HA 0.058 4.234 4.170 0.010 0.000 0.289 119 I C 0.167 176.316 176.117 0.054 0.000 1.023 119 I CA -0.448 60.883 61.300 0.051 0.000 1.350 119 I CB 0.518 38.522 38.000 0.006 0.000 1.409 119 I HN 0.534 nan 8.210 nan 0.000 0.507 120 N N 7.508 126.227 118.700 0.031 0.000 2.458 120 N HA 0.175 4.921 4.740 0.010 0.000 0.270 120 N C -0.702 174.810 175.510 0.003 0.000 1.102 120 N CA 0.083 53.146 53.050 0.021 0.000 0.967 120 N CB 0.874 39.372 38.487 0.018 0.000 1.078 120 N HN 0.739 nan 8.380 nan 0.000 0.471 121 E N 1.324 121.521 120.200 -0.004 0.000 2.390 121 E HA 0.166 4.522 4.350 0.010 0.000 0.280 121 E C -1.563 175.028 176.600 -0.014 0.000 0.992 121 E CA -0.919 55.469 56.400 -0.020 0.000 0.790 121 E CB 0.755 30.426 29.700 -0.048 0.000 1.248 121 E HN 0.245 nan 8.360 nan 0.000 0.447 122 D N 1.702 122.096 120.400 -0.010 0.000 2.458 122 D HA 0.062 4.708 4.640 0.010 0.000 0.243 122 D C 0.548 176.860 176.300 0.020 0.000 1.146 122 D CA 0.138 54.142 54.000 0.007 0.000 0.877 122 D CB 0.978 41.785 40.800 0.011 0.000 1.176 122 D HN 0.517 nan 8.370 nan 0.000 0.461 123 L N 2.053 123.307 121.223 0.053 0.000 2.607 123 L HA 0.083 4.428 4.340 0.010 0.000 0.228 123 L C 0.994 177.969 176.870 0.175 0.000 1.123 123 L CA -0.099 54.820 54.840 0.132 0.000 0.890 123 L CB 0.073 42.205 42.059 0.122 0.000 1.103 123 L HN 0.115 nan 8.230 nan 0.000 0.468 124 S N 0.060 115.821 115.700 0.102 0.000 2.632 124 S HA 0.534 5.010 4.470 0.010 0.000 0.267 124 S C 0.392 175.061 174.600 0.115 0.000 1.276 124 S CA -0.371 57.877 58.200 0.080 0.000 0.998 124 S CB 1.541 64.762 63.200 0.034 0.000 0.953 124 S HN 0.391 nan 8.310 nan 0.000 0.547 125 T N -2.542 112.061 114.554 0.083 0.000 2.816 125 T HA 0.426 4.782 4.350 0.010 0.000 0.299 125 T C 0.891 175.620 174.700 0.049 0.000 1.230 125 T CA -0.385 61.766 62.100 0.084 0.000 1.007 125 T CB 1.157 70.077 68.868 0.087 0.000 1.289 125 T HN 0.312 nan 8.240 nan 0.000 0.508 126 S N 0.077 115.804 115.700 0.046 0.000 2.383 126 S HA -0.096 4.380 4.470 0.010 0.000 0.229 126 S C 2.282 176.901 174.600 0.032 0.000 1.030 126 S CA 1.827 60.050 58.200 0.038 0.000 1.002 126 S CB -1.173 62.047 63.200 0.034 0.000 0.829 126 S HN 0.976 nan 8.310 nan 0.000 0.467 127 A N 1.438 124.269 122.820 0.019 0.000 1.858 127 A HA -0.079 4.247 4.320 0.010 0.000 0.216 127 A C 2.507 180.096 177.584 0.008 0.000 1.190 127 A CA 2.410 54.450 52.037 0.005 0.000 0.617 127 A CB -1.441 17.547 19.000 -0.021 0.000 0.827 127 A HN 0.860 nan 8.150 nan 0.000 0.443 128 S N -0.909 114.790 115.700 -0.002 0.000 2.382 128 S HA -0.219 4.257 4.470 0.010 0.000 0.228 128 S C 1.909 176.535 174.600 0.043 0.000 1.027 128 S CA 1.419 59.619 58.200 -0.001 0.000 0.991 128 S CB -0.458 62.726 63.200 -0.026 0.000 0.823 128 S HN 0.546 nan 8.310 nan 0.000 0.469 129 Q N 1.649 121.481 119.800 0.054 0.000 2.050 129 Q HA 0.084 4.430 4.340 0.010 0.000 0.202 129 Q C 2.684 178.766 176.000 0.136 0.000 0.980 129 Q CA 1.683 57.545 55.803 0.098 0.000 0.840 129 Q CB -1.136 27.648 28.738 0.077 0.000 0.898 129 Q HN 0.722 nan 8.270 nan 0.000 0.424 130 A N 0.967 123.841 122.820 0.088 0.000 1.908 130 A HA -0.188 4.138 4.320 0.010 0.000 0.218 130 A C 2.169 179.811 177.584 0.096 0.000 1.181 130 A CA 1.425 53.510 52.037 0.080 0.000 0.627 130 A CB -0.743 18.287 19.000 0.051 0.000 0.818 130 A HN 0.314 nan 8.150 nan 0.000 0.445 131 L N -0.612 120.664 121.223 0.089 0.000 2.042 131 L HA -0.218 4.128 4.340 0.010 0.000 0.210 131 L C 2.433 179.398 176.870 0.158 0.000 1.076 131 L CA 2.584 57.478 54.840 0.090 0.000 0.749 131 L CB -0.797 41.289 42.059 0.045 0.000 0.893 131 L HN 0.670 nan 8.230 nan 0.000 0.432 132 H N -1.635 117.480 119.070 0.074 0.000 2.357 132 H HA -0.097 4.464 4.556 0.010 0.000 0.301 132 H C 2.064 177.547 175.328 0.258 0.000 1.082 132 H CA 1.493 57.626 56.048 0.142 0.000 1.342 132 H CB 0.432 30.246 29.762 0.088 0.000 1.389 132 H HN 0.374 nan 8.280 nan 0.000 0.511 133 S N 0.518 116.297 115.700 0.131 0.000 2.382 133 S HA -0.116 4.359 4.470 0.010 0.000 0.228 133 S C 1.522 176.151 174.600 0.048 0.000 1.027 133 S CA 1.310 59.542 58.200 0.055 0.000 0.991 133 S CB -0.103 63.143 63.200 0.078 0.000 0.823 133 S HN 0.510 nan 8.310 nan 0.000 0.469 134 D N -0.112 120.340 120.400 0.088 0.000 2.219 134 D HA -0.070 4.576 4.640 0.010 0.000 0.205 134 D C 1.340 177.705 176.300 0.107 0.000 0.970 134 D CA 0.510 54.556 54.000 0.076 0.000 0.851 134 D CB -0.184 40.663 40.800 0.080 0.000 0.943 134 D HN 0.550 nan 8.370 nan 0.000 0.488 135 W N 1.516 122.776 121.300 -0.066 0.000 2.407 135 W HA -0.011 4.655 4.660 0.010 0.000 0.305 135 W C 1.953 178.413 176.519 -0.099 0.000 1.196 135 W CA 0.775 58.078 57.345 -0.070 0.000 1.311 135 W CB -0.485 28.938 29.460 -0.063 0.000 1.135 135 W HN -0.140 nan 8.180 nan 0.000 0.514 136 L N 0.740 121.886 121.223 -0.129 0.000 2.042 136 L HA -0.225 4.121 4.340 0.010 0.000 0.210 136 L C 2.687 179.410 176.870 -0.246 0.000 1.076 136 L CA 1.532 56.183 54.840 -0.316 0.000 0.749 136 L CB -1.365 40.583 42.059 -0.185 0.000 0.893 136 L HN 0.116 nan 8.230 nan 0.000 0.432 137 A N 0.027 122.768 122.820 -0.133 0.000 1.902 137 A HA -0.168 4.158 4.320 0.010 0.000 0.217 137 A C 2.121 179.633 177.584 -0.119 0.000 1.181 137 A CA 1.220 53.199 52.037 -0.096 0.000 0.623 137 A CB -0.414 18.560 19.000 -0.043 0.000 0.818 137 A HN 0.351 nan 8.150 nan 0.000 0.443 138 R N -0.634 119.783 120.500 -0.138 0.000 2.404 138 R HA 0.082 4.428 4.340 0.010 0.000 0.236 138 R C -0.346 175.820 176.300 -0.224 0.000 1.044 138 R CA 0.349 56.367 56.100 -0.138 0.000 1.133 138 R CB -0.578 29.675 30.300 -0.077 0.000 1.142 138 R HN 0.630 nan 8.270 nan 0.000 0.512 139 N N -0.644 117.890 118.700 -0.276 0.000 2.754 139 N HA -0.192 4.554 4.740 0.010 0.000 0.248 139 N C -0.763 174.476 175.510 -0.452 0.000 1.093 139 N CA 0.799 53.668 53.050 -0.303 0.000 0.699 139 N CB -1.452 36.910 38.487 -0.208 0.000 1.016 139 N HN 0.388 nan 8.380 nan 0.000 0.552 140 c N -1.161 116.921 118.600 -0.864 0.000 4.350 140 c HA -0.200 4.376 4.570 0.010 0.000 0.302 140 c C -0.020 173.740 174.090 -0.550 0.000 1.390 140 c CA 0.368 55.818 56.329 -1.464 0.000 2.016 140 c CB -1.697 40.151 42.510 -1.103 0.000 1.271 140 c HN 0.417 nan 8.230 nan 0.000 0.760 141 Q N 0.755 120.356 119.800 -0.331 0.000 2.322 141 Q HA 0.583 4.929 4.340 0.010 0.000 0.265 141 Q C -1.710 174.399 176.000 0.181 0.000 0.985 141 Q CA -1.158 54.633 55.803 -0.020 0.000 0.849 141 Q CB 2.094 30.788 28.738 -0.073 0.000 1.274 141 Q HN 0.474 nan 8.270 nan 0.000 0.449 142 P HA 0.393 nan 4.420 nan 0.000 0.283 142 P C -0.963 176.438 177.300 0.167 0.000 1.278 142 P CA -0.467 62.688 63.100 0.092 0.000 0.834 142 P CB 1.297 32.977 31.700 -0.032 0.000 1.150 143 N N -1.538 117.123 118.700 -0.064 0.000 2.902 143 N HA 0.301 5.047 4.740 0.010 0.000 0.268 143 N C -1.211 174.017 175.510 -0.470 0.000 1.450 143 N CA -0.723 52.302 53.050 -0.041 0.000 0.819 143 N CB 0.292 39.036 38.487 0.429 0.000 1.540 143 N HN 0.203 nan 8.380 nan 0.000 0.545 144 Y N -1.649 118.759 120.300 0.181 0.000 2.734 144 Y HA 0.444 5.000 4.550 0.010 0.000 0.278 144 Y C -0.886 174.944 175.900 -0.116 0.000 1.108 144 Y CA -0.813 57.285 58.100 -0.003 0.000 1.211 144 Y CB -0.024 38.383 38.460 -0.089 0.000 1.182 144 Y HN 0.370 nan 8.280 nan 0.000 0.547 145 W N 2.043 123.330 121.300 -0.021 0.000 2.448 145 W HA 0.670 5.336 4.660 0.010 0.000 0.339 145 W C 0.112 176.552 176.519 -0.131 0.000 1.124 145 W CA -0.889 56.380 57.345 -0.127 0.000 1.262 145 W CB 1.052 30.265 29.460 -0.412 0.000 1.251 145 W HN -0.086 nan 8.180 nan 0.000 0.597 146 R N 1.510 122.099 120.500 0.148 0.000 2.604 146 R HA 0.416 4.762 4.340 0.010 0.000 0.270 146 R C -0.746 175.599 176.300 0.075 0.000 1.052 146 R CA -0.991 55.153 56.100 0.073 0.000 0.902 146 R CB 1.044 31.375 30.300 0.051 0.000 1.233 146 R HN 0.512 nan 8.270 nan 0.000 0.455 147 N N -0.600 118.129 118.700 0.049 0.000 2.727 147 N HA -0.147 4.598 4.740 0.010 0.000 0.251 147 N C -0.534 175.013 175.510 0.063 0.000 1.040 147 N CA 1.279 54.359 53.050 0.050 0.000 0.712 147 N CB -1.429 37.088 38.487 0.050 0.000 0.912 147 N HN 0.636 nan 8.380 nan 0.000 0.545 148 V N -3.673 116.267 119.914 0.043 0.000 3.167 148 V HA 0.795 4.921 4.120 0.010 0.000 0.310 148 V C -0.116 176.015 176.094 0.061 0.000 1.207 148 V CA -1.157 61.173 62.300 0.049 0.000 1.059 148 V CB 3.058 34.891 31.823 0.016 0.000 1.079 148 V HN -0.023 nan 8.190 nan 0.000 0.446 149 I N 2.705 123.333 120.570 0.096 0.000 2.465 149 I HA 0.597 4.773 4.170 0.010 0.000 0.291 149 I C -2.423 173.776 176.117 0.137 0.000 1.014 149 I CA -2.307 59.051 61.300 0.097 0.000 1.093 149 I CB 1.748 39.773 38.000 0.042 0.000 1.267 149 I HN 0.624 nan 8.210 nan 0.000 0.431 150 P HA 0.072 nan 4.420 nan 0.000 0.277 150 P C -0.341 177.121 177.300 0.269 0.000 1.271 150 P CA -0.448 62.725 63.100 0.122 0.000 0.795 150 P CB 0.893 32.563 31.700 -0.051 0.000 1.101 151 D N 0.998 121.568 120.400 0.282 0.000 2.479 151 D HA -0.030 4.616 4.640 0.010 0.000 0.257 151 D C -1.376 175.042 176.300 0.197 0.000 1.230 151 D CA -1.123 53.002 54.000 0.209 0.000 0.912 151 D CB 0.112 41.024 40.800 0.186 0.000 1.130 151 D HN 0.098 nan 8.370 nan 0.000 0.515 152 P HA -0.133 nan 4.420 nan 0.000 0.221 152 P C 1.214 178.515 177.300 0.002 0.000 1.145 152 P CA 0.971 64.061 63.100 -0.017 0.000 0.795 152 P CB 0.117 31.714 31.700 -0.172 0.000 0.775 153 S N -1.539 114.146 115.700 -0.026 0.000 2.522 153 S HA 0.024 4.500 4.470 0.010 0.000 0.227 153 S C 1.448 175.959 174.600 -0.148 0.000 0.986 153 S CA 0.741 58.901 58.200 -0.066 0.000 0.929 153 S CB -0.529 62.640 63.200 -0.052 0.000 0.769 153 S HN 0.204 nan 8.310 nan 0.000 0.529 154 K N -1.105 119.148 120.400 -0.245 0.000 2.504 154 K HA 0.310 4.636 4.320 0.010 0.000 0.203 154 K C -0.699 175.491 176.600 -0.683 0.000 1.350 154 K CA 0.075 56.031 56.287 -0.552 0.000 0.953 154 K CB 0.489 32.455 32.500 -0.891 0.000 1.243 154 K HN 0.331 nan 8.250 nan 0.000 0.534 155 Y N -0.140 120.148 120.300 -0.022 0.000 2.598 155 Y HA 0.358 4.914 4.550 0.010 0.000 0.340 155 Y C 0.519 176.386 175.900 -0.054 0.000 1.038 155 Y CA -1.608 56.458 58.100 -0.057 0.000 1.100 155 Y CB 0.830 39.257 38.460 -0.054 0.000 1.281 155 Y HN -0.144 nan 8.280 nan 0.000 0.488 156 c N 0.542 119.136 118.600 -0.010 0.000 2.574 156 c HA 0.698 5.274 4.570 0.010 0.000 0.335 156 c C 1.277 175.077 174.090 -0.483 0.000 1.493 156 c CA -0.088 56.121 56.329 -0.199 0.000 2.217 156 c CB 0.243 42.588 42.510 -0.275 0.000 2.056 156 c HN 1.027 nan 8.230 nan 0.000 0.607 157 G N 0.415 108.793 108.800 -0.704 0.000 2.583 157 G HA2 0.608 4.574 3.960 0.010 0.000 0.280 157 G HA3 0.608 4.574 3.960 0.010 0.000 0.280 157 G C -2.296 172.253 174.900 -0.585 0.000 1.376 157 G CA -0.294 44.080 45.100 -1.210 0.000 1.043 157 G HN 0.716 nan 8.290 nan 0.000 0.538 158 P HA 0.307 nan 4.420 nan 0.000 0.274 158 P C -1.547 175.334 177.300 -0.697 0.000 1.237 158 P CA -0.062 62.725 63.100 -0.521 0.000 0.793 158 P CB 0.751 32.317 31.700 -0.224 0.000 0.977 159 Y N -0.504 119.557 120.300 -0.398 0.000 2.567 159 Y HA 0.581 5.136 4.550 0.010 0.000 0.333 159 Y C 0.957 176.735 175.900 -0.203 0.000 1.106 159 Y CA -0.521 57.354 58.100 -0.375 0.000 1.157 159 Y CB 1.901 39.962 38.460 -0.666 0.000 1.277 159 Y HN 0.286 nan 8.280 nan 0.000 0.490 160 K N 1.586 122.025 120.400 0.066 0.000 2.477 160 K HA 0.545 4.871 4.320 0.010 0.000 0.255 160 K C -3.130 173.518 176.600 0.080 0.000 0.952 160 K CA -2.216 54.105 56.287 0.058 0.000 0.826 160 K CB 2.217 34.730 32.500 0.021 0.000 1.331 160 K HN 0.270 nan 8.250 nan 0.000 0.437 161 P HA 0.176 nan 4.420 nan 0.000 0.270 161 P C -2.477 174.856 177.300 0.056 0.000 1.223 161 P CA -0.805 62.343 63.100 0.079 0.000 0.785 161 P CB 0.038 31.781 31.700 0.073 0.000 0.923 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.123 63.100 0.038 0.000 0.800 162 P CB 0.000 31.723 31.700 0.038 0.000 0.726