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 3lxf_1_E DATA FIRST_RESID 2 DATA SEQUENCE TAILVTTRDG TRTEIQAEPG LSLMEALRDA GIDELLALCG GCCSCATCHV DATA SEQUENCE LVAPAFADRL PALSGDENDL LDSSDHRTPH SRLSCQITIN DKLEGLEVEI DATA SEQUENCE APED 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 A N 1.558 124.370 122.820 -0.013 0.000 2.409 3 A HA 0.712 5.033 4.320 0.003 0.000 0.267 3 A C -0.478 177.077 177.584 -0.048 0.000 1.127 3 A CA -0.111 51.913 52.037 -0.021 0.000 0.795 3 A CB -0.262 18.733 19.000 -0.008 0.000 1.061 3 A HN 0.521 nan 8.150 nan 0.000 0.502 4 I N 2.698 123.233 120.570 -0.059 0.000 2.498 4 I HA 0.238 4.409 4.170 0.003 0.000 0.290 4 I C -0.725 175.343 176.117 -0.082 0.000 1.032 4 I CA -0.306 60.937 61.300 -0.095 0.000 1.073 4 I CB 1.986 39.932 38.000 -0.090 0.000 1.251 4 I HN 0.403 nan 8.210 nan 0.000 0.426 5 L N 7.587 128.747 121.223 -0.105 0.000 2.302 5 L HA 0.364 4.706 4.340 0.003 0.000 0.285 5 L C -0.275 176.547 176.870 -0.080 0.000 1.090 5 L CA -0.166 54.628 54.840 -0.077 0.000 0.866 5 L CB 0.919 42.939 42.059 -0.066 0.000 1.244 5 L HN 0.323 nan 8.230 nan 0.000 0.435 6 V N 4.786 124.664 119.914 -0.060 0.000 2.370 6 V HA 0.472 4.593 4.120 0.003 0.000 0.279 6 V C 0.188 176.256 176.094 -0.043 0.000 1.029 6 V CA -0.096 62.171 62.300 -0.054 0.000 0.870 6 V CB 1.694 33.489 31.823 -0.046 0.000 0.984 6 V HN 0.820 nan 8.190 nan 0.000 0.451 7 T N 6.124 120.652 114.554 -0.044 0.000 2.749 7 T HA 0.442 4.793 4.350 0.003 0.000 0.287 7 T C 0.354 175.030 174.700 -0.041 0.000 0.970 7 T CA 0.170 62.247 62.100 -0.038 0.000 0.980 7 T CB 1.014 69.859 68.868 -0.038 0.000 0.924 7 T HN 1.046 nan 8.240 nan 0.000 0.456 8 T N 1.441 115.972 114.554 -0.038 0.000 2.770 8 T HA 0.326 4.677 4.350 0.003 0.000 0.281 8 T C 1.541 176.212 174.700 -0.048 0.000 0.981 8 T CA -0.723 61.352 62.100 -0.040 0.000 0.955 8 T CB 0.810 69.658 68.868 -0.033 0.000 1.060 8 T HN 0.507 nan 8.240 nan 0.000 0.531 9 R N 0.562 121.030 120.500 -0.053 0.000 2.091 9 R HA -0.095 4.246 4.340 0.003 0.000 0.238 9 R C 2.127 178.395 176.300 -0.054 0.000 1.136 9 R CA 1.959 58.020 56.100 -0.065 0.000 0.959 9 R CB -0.478 29.781 30.300 -0.068 0.000 0.856 9 R HN 0.871 nan 8.270 nan 0.000 0.437 10 D N -1.699 118.677 120.400 -0.041 0.000 2.269 10 D HA -0.031 4.611 4.640 0.003 0.000 0.208 10 D C 1.253 177.534 176.300 -0.031 0.000 0.963 10 D CA 1.390 55.370 54.000 -0.033 0.000 0.864 10 D CB 0.115 40.899 40.800 -0.026 0.000 0.936 10 D HN 0.354 nan 8.370 nan 0.000 0.505 11 G N -0.606 108.175 108.800 -0.032 0.000 2.336 11 G HA2 -0.200 3.762 3.960 0.003 0.000 0.194 11 G HA3 -0.200 3.762 3.960 0.003 0.000 0.194 11 G C 0.414 175.299 174.900 -0.024 0.000 0.999 11 G CA 0.092 45.175 45.100 -0.028 0.000 0.669 11 G HN 0.604 nan 8.290 nan 0.000 0.482 12 T N 0.291 114.831 114.554 -0.023 0.000 2.946 12 T HA 0.476 4.828 4.350 0.003 0.000 0.311 12 T C 0.381 175.068 174.700 -0.022 0.000 1.063 12 T CA 0.192 62.280 62.100 -0.020 0.000 1.139 12 T CB 1.183 70.040 68.868 -0.018 0.000 0.994 12 T HN 0.437 nan 8.240 nan 0.000 0.547 13 R N 1.809 122.297 120.500 -0.020 0.000 2.587 13 R HA 0.258 4.600 4.340 0.003 0.000 0.283 13 R C -0.167 176.121 176.300 -0.021 0.000 1.472 13 R CA -0.532 55.555 56.100 -0.022 0.000 1.578 13 R CB 0.540 30.828 30.300 -0.020 0.000 1.130 13 R HN 0.690 nan 8.270 nan 0.000 0.602 14 T N 0.591 115.132 114.554 -0.022 0.000 2.932 14 T HA -0.009 4.343 4.350 0.003 0.000 0.312 14 T C 0.284 174.970 174.700 -0.024 0.000 1.071 14 T CA -0.055 62.033 62.100 -0.021 0.000 1.128 14 T CB 1.428 70.284 68.868 -0.020 0.000 0.984 14 T HN 0.344 nan 8.240 nan 0.000 0.549 15 E N 1.322 121.510 120.200 -0.021 0.000 2.191 15 E HA 0.557 4.908 4.350 0.003 0.000 0.274 15 E C -0.707 175.880 176.600 -0.022 0.000 0.948 15 E CA -0.793 55.593 56.400 -0.024 0.000 0.802 15 E CB 0.970 30.659 29.700 -0.018 0.000 1.137 15 E HN 0.669 nan 8.360 nan 0.000 0.397 16 I N -0.290 120.264 120.570 -0.026 0.000 2.828 16 I HA 0.414 4.586 4.170 0.003 0.000 0.302 16 I C -0.995 175.109 176.117 -0.021 0.000 1.101 16 I CA -1.031 60.255 61.300 -0.022 0.000 1.031 16 I CB 2.078 40.064 38.000 -0.023 0.000 1.231 16 I HN 0.324 nan 8.210 nan 0.000 0.427 17 Q N 3.134 122.924 119.800 -0.015 0.000 2.243 17 Q HA 0.768 5.110 4.340 0.003 0.000 0.252 17 Q C -0.702 175.290 176.000 -0.013 0.000 0.909 17 Q CA -0.746 55.049 55.803 -0.013 0.000 0.922 17 Q CB 1.927 30.660 28.738 -0.008 0.000 1.215 17 Q HN 0.833 nan 8.270 nan 0.000 0.427 18 A N 2.346 125.158 122.820 -0.013 0.000 2.374 18 A HA 0.342 4.663 4.320 0.003 0.000 0.305 18 A C -0.975 176.605 177.584 -0.008 0.000 1.053 18 A CA -0.670 51.359 52.037 -0.012 0.000 0.726 18 A CB 1.249 20.238 19.000 -0.018 0.000 1.229 18 A HN 0.741 nan 8.150 nan 0.000 0.431 19 E N 2.830 123.027 120.200 -0.005 0.000 2.290 19 E HA 0.306 4.657 4.350 0.003 0.000 0.277 19 E C -2.295 174.304 176.600 -0.001 0.000 1.035 19 E CA -1.845 54.554 56.400 -0.003 0.000 0.873 19 E CB 0.643 30.342 29.700 -0.002 0.000 1.029 19 E HN 0.336 nan 8.360 nan 0.000 0.419 20 P HA -0.014 nan 4.420 nan 0.000 0.266 20 P C 0.469 177.770 177.300 0.003 0.000 1.193 20 P CA 0.951 64.053 63.100 0.003 0.000 0.770 20 P CB 0.592 32.294 31.700 0.005 0.000 0.836 21 G N 0.317 109.119 108.800 0.003 0.000 2.268 21 G HA2 -0.245 3.716 3.960 0.003 0.000 0.240 21 G HA3 -0.245 3.716 3.960 0.003 0.000 0.240 21 G C -0.060 174.841 174.900 0.002 0.000 1.010 21 G CA -0.215 44.887 45.100 0.003 0.000 0.618 21 G HN 0.457 nan 8.290 nan 0.000 0.516 22 L N 1.962 123.186 121.223 0.001 0.000 2.466 22 L HA 0.608 4.949 4.340 0.003 0.000 0.257 22 L C 1.503 178.373 176.870 0.000 0.000 1.189 22 L CA 0.601 55.441 54.840 -0.000 0.000 0.813 22 L CB 1.201 43.259 42.059 -0.002 0.000 1.118 22 L HN 0.604 nan 8.230 nan 0.000 0.471 23 S N 0.847 116.547 115.700 0.000 0.000 2.601 23 S HA 0.192 4.664 4.470 0.003 0.000 0.271 23 S C 0.993 175.591 174.600 -0.002 0.000 1.305 23 S CA -0.567 57.633 58.200 0.001 0.000 1.022 23 S CB 0.644 63.845 63.200 0.002 0.000 0.940 23 S HN 0.550 nan 8.310 nan 0.000 0.525 24 L N 2.410 123.631 121.223 -0.003 0.000 2.081 24 L HA -0.101 4.240 4.340 0.003 0.000 0.212 24 L C 2.359 179.225 176.870 -0.005 0.000 1.080 24 L CA 2.031 56.866 54.840 -0.008 0.000 0.754 24 L CB -0.876 41.177 42.059 -0.009 0.000 0.893 24 L HN 0.941 nan 8.230 nan 0.000 0.433 25 M N -0.711 118.890 119.600 0.001 0.000 2.086 25 M HA -0.230 4.251 4.480 0.003 0.000 0.261 25 M C 2.104 178.404 176.300 -0.000 0.000 1.067 25 M CA 1.956 57.258 55.300 0.003 0.000 1.116 25 M CB -0.522 32.083 32.600 0.008 0.000 1.348 25 M HN 0.415 nan 8.290 nan 0.000 0.407 26 E N 0.147 120.347 120.200 -0.000 0.000 2.085 26 E HA -0.191 4.161 4.350 0.003 0.000 0.194 26 E C 1.991 178.588 176.600 -0.004 0.000 0.994 26 E CA 1.491 57.890 56.400 -0.002 0.000 0.801 26 E CB -0.193 29.507 29.700 -0.001 0.000 0.743 26 E HN 0.666 nan 8.360 nan 0.000 0.453 27 A N 0.987 123.803 122.820 -0.006 0.000 1.877 27 A HA -0.184 4.137 4.320 0.003 0.000 0.216 27 A C 2.085 179.662 177.584 -0.012 0.000 1.186 27 A CA 1.100 53.131 52.037 -0.010 0.000 0.620 27 A CB -0.516 18.476 19.000 -0.014 0.000 0.822 27 A HN 0.126 nan 8.150 nan 0.000 0.443 28 L N 0.025 121.241 121.223 -0.012 0.000 2.079 28 L HA -0.150 4.191 4.340 0.003 0.000 0.210 28 L C 2.662 179.526 176.870 -0.010 0.000 1.081 28 L CA 1.691 56.523 54.840 -0.013 0.000 0.752 28 L CB -0.861 41.191 42.059 -0.012 0.000 0.896 28 L HN 0.390 nan 8.230 nan 0.000 0.433 29 R N -0.872 119.624 120.500 -0.006 0.000 2.075 29 R HA -0.085 4.257 4.340 0.003 0.000 0.226 29 R C 1.789 178.086 176.300 -0.006 0.000 1.114 29 R CA 1.161 57.258 56.100 -0.005 0.000 0.972 29 R CB -0.498 29.800 30.300 -0.002 0.000 0.869 29 R HN 0.301 nan 8.270 nan 0.000 0.437 30 D N 1.340 121.737 120.400 -0.006 0.000 2.144 30 D HA -0.090 4.551 4.640 0.003 0.000 0.199 30 D C 1.373 177.669 176.300 -0.007 0.000 0.984 30 D CA 1.331 55.328 54.000 -0.006 0.000 0.834 30 D CB -0.106 40.691 40.800 -0.005 0.000 0.955 30 D HN 0.216 nan 8.370 nan 0.000 0.465 31 A N -0.314 122.500 122.820 -0.009 0.000 2.261 31 A HA 0.391 4.713 4.320 0.003 0.000 0.208 31 A C 1.589 179.167 177.584 -0.010 0.000 1.223 31 A CA 0.861 52.892 52.037 -0.010 0.000 0.833 31 A CB -0.738 18.254 19.000 -0.013 0.000 0.830 31 A HN 0.238 nan 8.150 nan 0.000 0.483 32 G N -0.282 108.513 108.800 -0.009 0.000 2.249 32 G HA2 -0.213 3.749 3.960 0.003 0.000 0.273 32 G HA3 -0.213 3.749 3.960 0.003 0.000 0.273 32 G C 0.040 174.935 174.900 -0.010 0.000 1.036 32 G CA 0.242 45.337 45.100 -0.008 0.000 0.824 32 G HN 0.418 nan 8.290 nan 0.000 0.504 33 I N 1.296 121.859 120.570 -0.011 0.000 2.293 33 I HA 0.143 4.314 4.170 0.003 0.000 0.299 33 I C 0.478 176.589 176.117 -0.010 0.000 1.153 33 I CA -0.153 61.140 61.300 -0.013 0.000 1.302 33 I CB 0.656 38.647 38.000 -0.016 0.000 1.460 33 I HN -0.001 nan 8.210 nan 0.000 0.552 34 D N 3.673 124.067 120.400 -0.009 0.000 2.348 34 D HA -0.056 4.585 4.640 0.003 0.000 0.211 34 D C 1.659 177.955 176.300 -0.007 0.000 0.998 34 D CA 0.502 54.498 54.000 -0.007 0.000 0.873 34 D CB 0.417 41.214 40.800 -0.006 0.000 0.925 34 D HN 0.512 nan 8.370 nan 0.000 0.524 35 E N 0.160 120.354 120.200 -0.010 0.000 2.097 35 E HA -0.165 4.186 4.350 0.003 0.000 0.196 35 E C 0.624 177.220 176.600 -0.007 0.000 1.000 35 E CA 0.371 56.764 56.400 -0.012 0.000 0.804 35 E CB 0.031 29.719 29.700 -0.019 0.000 0.740 35 E HN 0.087 nan 8.360 nan 0.000 0.454 36 L N 2.599 123.819 121.223 -0.005 0.000 2.448 36 L HA 0.054 4.396 4.340 0.003 0.000 0.278 36 L C -0.618 176.256 176.870 0.008 0.000 1.201 36 L CA 0.102 54.943 54.840 0.003 0.000 1.036 36 L CB -0.165 41.895 42.059 0.002 0.000 1.325 36 L HN -0.046 nan 8.230 nan 0.000 0.441 37 L N 3.944 125.173 121.223 0.011 0.000 2.483 37 L HA 0.238 4.579 4.340 0.003 0.000 0.276 37 L C 0.856 177.736 176.870 0.016 0.000 1.213 37 L CA 0.862 55.709 54.840 0.013 0.000 0.843 37 L CB 0.550 42.618 42.059 0.015 0.000 1.107 37 L HN 0.682 nan 8.230 nan 0.000 0.487 38 A N 2.990 125.818 122.820 0.013 0.000 3.248 38 A HA 0.300 4.621 4.320 0.003 0.000 0.315 38 A C 0.939 178.531 177.584 0.012 0.000 0.974 38 A CA -0.391 51.655 52.037 0.014 0.000 0.939 38 A CB -0.140 18.866 19.000 0.011 0.000 1.061 38 A HN 0.592 nan 8.150 nan 0.000 0.481 39 L N 0.783 122.015 121.223 0.014 0.000 2.129 39 L HA -0.184 4.157 4.340 0.003 0.000 0.212 39 L C 2.422 179.297 176.870 0.009 0.000 1.087 39 L CA 2.766 57.613 54.840 0.012 0.000 0.757 39 L CB -0.911 41.156 42.059 0.014 0.000 0.896 39 L HN 0.854 nan 8.230 nan 0.000 0.434 40 C N -2.252 117.053 119.300 0.009 0.000 2.791 40 C HA 0.595 5.057 4.460 0.003 0.000 0.270 40 C C 1.590 176.583 174.990 0.005 0.000 1.257 40 C CA -0.102 58.920 59.018 0.007 0.000 1.699 40 C CB -0.940 26.803 27.740 0.006 0.000 1.904 40 C HN 0.739 nan 8.230 nan 0.000 0.603 41 G N 0.561 109.364 108.800 0.006 0.000 2.198 41 G HA2 0.260 4.222 3.960 0.003 0.000 0.257 41 G HA3 0.260 4.222 3.960 0.003 0.000 0.257 41 G C 0.977 175.880 174.900 0.005 0.000 1.042 41 G CA 0.478 45.581 45.100 0.005 0.000 0.791 41 G HN 2.228 nan 8.290 nan 0.000 0.502 42 G N -2.356 106.447 108.800 0.006 0.000 2.221 42 G HA2 -0.185 3.777 3.960 0.003 0.000 0.265 42 G HA3 -0.185 3.777 3.960 0.003 0.000 0.265 42 G C 0.938 175.840 174.900 0.003 0.000 1.041 42 G CA 0.662 45.765 45.100 0.005 0.000 0.807 42 G HN 1.493 nan 8.290 nan 0.000 0.502 43 C N -0.526 118.776 119.300 0.003 0.000 2.668 43 C HA 0.536 4.997 4.460 0.003 0.000 0.301 43 C C 1.776 176.766 174.990 -0.000 0.000 1.351 43 C CA 0.149 59.168 59.018 0.001 0.000 1.757 43 C CB -1.594 26.147 27.740 0.001 0.000 2.179 43 C HN 1.510 nan 8.230 nan 0.000 0.586 44 C N 1.192 120.492 119.300 -0.000 0.000 4.234 44 C HA -0.143 4.319 4.460 0.003 0.000 0.308 44 C C 1.009 175.996 174.990 -0.005 0.000 1.286 44 C CA 1.010 60.026 59.018 -0.004 0.000 2.102 44 C CB -2.340 25.397 27.740 -0.005 0.000 1.311 44 C HN 0.746 nan 8.230 nan 0.000 0.689 45 S N -1.023 114.676 115.700 -0.002 0.000 2.820 45 S HA 0.327 4.799 4.470 0.003 0.000 0.265 45 S C 0.266 174.866 174.600 -0.000 0.000 1.043 45 S CA 0.459 58.658 58.200 -0.002 0.000 1.245 45 S CB 0.446 63.645 63.200 -0.000 0.000 1.187 45 S HN 1.274 nan 8.310 nan 0.000 0.673 46 C N -0.379 118.922 119.300 0.002 0.000 3.256 46 C HA 0.989 5.451 4.460 0.003 0.000 0.361 46 C C 0.882 175.876 174.990 0.007 0.000 1.665 46 C CA -0.154 58.868 59.018 0.007 0.000 1.445 46 C CB 0.952 28.701 27.740 0.014 0.000 2.144 46 C HN 0.204 nan 8.230 nan 0.000 0.448 47 A N -0.405 122.427 122.820 0.021 0.000 2.538 47 A HA 0.322 4.643 4.320 0.003 0.000 0.269 47 A C 1.433 179.064 177.584 0.078 0.000 1.231 47 A CA 0.857 52.911 52.037 0.029 0.000 0.948 47 A CB -0.813 18.205 19.000 0.030 0.000 1.110 47 A HN 1.373 nan 8.150 nan 0.000 0.529 48 T N -3.074 111.517 114.554 0.061 0.000 3.085 48 T HA -0.104 4.247 4.350 0.003 0.000 0.263 48 T C 1.472 176.216 174.700 0.072 0.000 1.127 48 T CA 1.188 63.330 62.100 0.069 0.000 1.103 48 T CB -1.244 67.650 68.868 0.044 0.000 0.921 48 T HN 0.888 nan 8.240 nan 0.000 0.510 49 C N 0.783 120.124 119.300 0.069 0.000 2.559 49 C HA 0.382 4.844 4.460 0.003 0.000 0.300 49 C C 1.087 176.143 174.990 0.110 0.000 1.288 49 C CA -1.577 57.480 59.018 0.065 0.000 1.699 49 C CB -2.817 24.945 27.740 0.038 0.000 1.819 49 C HN 0.661 nan 8.230 nan 0.000 0.600 50 H N 1.599 120.678 119.070 0.015 0.000 3.216 50 H HA 0.317 4.875 4.556 0.003 0.000 0.283 50 H C 0.231 175.569 175.328 0.015 0.000 0.921 50 H CA 0.736 56.797 56.048 0.022 0.000 1.419 50 H CB 0.540 30.323 29.762 0.036 0.000 1.460 50 H HN 0.592 nan 8.280 nan 0.000 0.553 51 V N 3.312 123.407 119.914 0.302 0.000 3.074 51 V HA 0.514 4.636 4.120 0.003 0.000 0.314 51 V C -0.624 175.588 176.094 0.197 0.000 1.117 51 V CA -1.278 61.111 62.300 0.149 0.000 1.014 51 V CB 2.217 34.078 31.823 0.062 0.000 1.057 51 V HN 0.572 nan 8.190 nan 0.000 0.438 52 L N 2.139 123.413 121.223 0.085 0.000 2.298 52 L HA 0.628 4.969 4.340 0.003 0.000 0.284 52 L C -0.404 176.505 176.870 0.065 0.000 1.013 52 L CA -0.702 54.198 54.840 0.101 0.000 0.824 52 L CB 1.625 43.716 42.059 0.054 0.000 1.221 52 L HN 0.510 nan 8.230 nan 0.000 0.418 53 V N 2.547 122.520 119.914 0.099 0.000 2.607 53 V HA 0.421 4.543 4.120 0.003 0.000 0.289 53 V C 0.810 176.920 176.094 0.026 0.000 1.053 53 V CA -0.623 61.715 62.300 0.063 0.000 0.996 53 V CB 1.598 33.488 31.823 0.113 0.000 0.995 53 V HN 0.878 nan 8.190 nan 0.000 0.476 54 A N 6.418 129.250 122.820 0.021 0.000 2.520 54 A HA 0.332 4.654 4.320 0.003 0.000 0.245 54 A C -1.235 176.342 177.584 -0.012 0.000 1.072 54 A CA -0.752 51.300 52.037 0.024 0.000 0.761 54 A CB -0.162 18.936 19.000 0.162 0.000 1.004 54 A HN 0.753 nan 8.150 nan 0.000 0.499 55 P HA -0.203 nan 4.420 nan 0.000 0.217 55 P C 1.594 178.868 177.300 -0.044 0.000 1.148 55 P CA 2.105 65.005 63.100 -0.333 0.000 0.828 55 P CB 0.128 31.615 31.700 -0.356 0.000 0.783 56 A N -1.778 121.018 122.820 -0.041 0.000 2.024 56 A HA -0.171 4.150 4.320 0.003 0.000 0.220 56 A C 1.672 179.094 177.584 -0.270 0.000 1.164 56 A CA 1.481 53.419 52.037 -0.166 0.000 0.643 56 A CB -1.624 17.221 19.000 -0.259 0.000 0.806 56 A HN 0.172 nan 8.150 nan 0.000 0.451 57 F N -1.079 118.865 119.950 -0.009 0.000 2.746 57 F HA 0.307 4.835 4.527 0.002 0.000 0.297 57 F C 2.414 178.235 175.800 0.035 0.000 1.113 57 F CA 0.125 58.131 58.000 0.011 0.000 1.367 57 F CB -0.159 38.844 39.000 0.005 0.000 1.111 57 F HN 0.229 nan 8.300 nan 0.000 0.590 58 A N 1.315 124.256 122.820 0.202 0.000 1.881 58 A HA -0.338 3.984 4.320 0.003 0.000 0.219 58 A C 1.843 179.495 177.584 0.115 0.000 1.215 58 A CA 2.510 54.653 52.037 0.177 0.000 0.648 58 A CB -1.172 17.952 19.000 0.206 0.000 0.832 58 A HN 0.464 nan 8.150 nan 0.000 0.455 59 D N -0.687 119.758 120.400 0.076 0.000 2.354 59 D HA -0.155 4.486 4.640 0.003 0.000 0.216 59 D C 1.538 177.866 176.300 0.047 0.000 0.970 59 D CA 1.151 55.178 54.000 0.044 0.000 0.905 59 D CB -0.431 40.377 40.800 0.015 0.000 0.903 59 D HN 0.602 nan 8.370 nan 0.000 0.508 60 R N -0.446 120.102 120.500 0.079 0.000 2.334 60 R HA 0.313 4.655 4.340 0.003 0.000 0.216 60 R C 0.221 176.580 176.300 0.098 0.000 0.905 60 R CA -0.157 55.999 56.100 0.094 0.000 1.064 60 R CB 0.441 30.827 30.300 0.144 0.000 1.046 60 R HN 0.220 nan 8.270 nan 0.000 0.508 61 L N 1.322 122.601 121.223 0.094 0.000 2.352 61 L HA 0.466 4.808 4.340 0.003 0.000 0.269 61 L C -2.147 174.753 176.870 0.050 0.000 1.034 61 L CA -2.411 52.472 54.840 0.072 0.000 0.806 61 L CB 0.769 42.874 42.059 0.077 0.000 1.244 61 L HN -0.203 nan 8.230 nan 0.000 0.447 62 P HA 0.218 nan 4.420 nan 0.000 0.276 62 P C -0.818 176.497 177.300 0.024 0.000 1.244 62 P CA -0.575 62.542 63.100 0.027 0.000 0.801 62 P CB 0.632 32.344 31.700 0.020 0.000 1.006 63 A N 2.552 125.383 122.820 0.018 0.000 2.598 63 A HA 0.199 4.520 4.320 0.003 0.000 0.239 63 A C 0.507 178.096 177.584 0.008 0.000 1.032 63 A CA -0.097 51.947 52.037 0.012 0.000 0.760 63 A CB -0.912 18.092 19.000 0.007 0.000 0.946 63 A HN 0.555 nan 8.150 nan 0.000 0.512 64 L N 2.531 123.757 121.223 0.004 0.000 2.467 64 L HA 0.555 4.897 4.340 0.003 0.000 0.270 64 L C 0.612 177.478 176.870 -0.006 0.000 1.205 64 L CA -0.251 54.587 54.840 -0.002 0.000 0.828 64 L CB -0.972 41.081 42.059 -0.009 0.000 1.101 64 L HN 0.781 nan 8.230 nan 0.000 0.479 65 S N 0.579 116.274 115.700 -0.008 0.000 2.652 65 S HA 0.584 5.056 4.470 0.003 0.000 0.270 65 S C 1.255 175.847 174.600 -0.014 0.000 1.243 65 S CA -0.260 57.935 58.200 -0.009 0.000 0.999 65 S CB 0.956 64.151 63.200 -0.008 0.000 0.973 65 S HN 1.050 nan 8.310 nan 0.000 0.544 66 G N 0.880 109.673 108.800 -0.012 0.000 2.476 66 G HA2 -0.222 3.739 3.960 0.003 0.000 0.218 66 G HA3 -0.222 3.739 3.960 0.003 0.000 0.218 66 G C 0.850 175.740 174.900 -0.016 0.000 1.164 66 G CA 1.035 46.126 45.100 -0.014 0.000 0.768 66 G HN 0.764 nan 8.290 nan 0.000 0.560 67 D N 0.037 120.429 120.400 -0.014 0.000 2.117 67 D HA -0.079 4.562 4.640 0.003 0.000 0.197 67 D C 2.236 178.523 176.300 -0.022 0.000 0.987 67 D CA 1.176 55.166 54.000 -0.016 0.000 0.829 67 D CB -0.299 40.494 40.800 -0.012 0.000 0.961 67 D HN 0.582 nan 8.370 nan 0.000 0.460 68 E N 0.560 120.746 120.200 -0.023 0.000 2.051 68 E HA -0.229 4.123 4.350 0.003 0.000 0.192 68 E C 1.855 178.427 176.600 -0.046 0.000 0.991 68 E CA 1.066 57.447 56.400 -0.033 0.000 0.799 68 E CB -0.061 29.623 29.700 -0.027 0.000 0.748 68 E HN 0.086 nan 8.360 nan 0.000 0.449 69 N N 0.599 119.276 118.700 -0.038 0.000 2.104 69 N HA -0.193 4.549 4.740 0.003 0.000 0.190 69 N C 1.455 176.939 175.510 -0.043 0.000 1.024 69 N CA 2.006 55.030 53.050 -0.043 0.000 0.853 69 N CB -0.075 38.393 38.487 -0.032 0.000 1.008 69 N HN 0.175 nan 8.380 nan 0.000 0.424 70 D N -0.271 120.109 120.400 -0.034 0.000 2.097 70 D HA -0.100 4.541 4.640 0.003 0.000 0.197 70 D C 1.870 178.149 176.300 -0.034 0.000 0.984 70 D CA 0.546 54.529 54.000 -0.029 0.000 0.826 70 D CB -0.332 40.455 40.800 -0.021 0.000 0.973 70 D HN 0.189 nan 8.370 nan 0.000 0.460 71 L N 0.736 121.936 121.223 -0.038 0.000 2.012 71 L HA -0.136 4.206 4.340 0.003 0.000 0.210 71 L C 2.547 179.379 176.870 -0.065 0.000 1.073 71 L CA 1.178 55.993 54.840 -0.041 0.000 0.748 71 L CB -1.280 40.755 42.059 -0.039 0.000 0.891 71 L HN 0.123 nan 8.230 nan 0.000 0.431 72 L N -0.852 120.311 121.223 -0.101 0.000 2.083 72 L HA -0.225 4.117 4.340 0.003 0.000 0.209 72 L C 2.113 178.924 176.870 -0.099 0.000 1.083 72 L CA 0.966 55.705 54.840 -0.169 0.000 0.752 72 L CB -0.528 41.406 42.059 -0.208 0.000 0.899 72 L HN 0.250 nan 8.230 nan 0.000 0.433 73 D N -0.526 119.839 120.400 -0.060 0.000 2.263 73 D HA -0.130 4.511 4.640 0.003 0.000 0.208 73 D C 2.318 178.604 176.300 -0.024 0.000 0.971 73 D CA 1.412 55.391 54.000 -0.034 0.000 0.867 73 D CB 0.098 40.881 40.800 -0.028 0.000 0.929 73 D HN 0.365 nan 8.370 nan 0.000 0.492 74 S N -0.822 114.864 115.700 -0.024 0.000 2.453 74 S HA -0.054 4.417 4.470 0.003 0.000 0.231 74 S C 1.216 175.813 174.600 -0.004 0.000 1.005 74 S CA -0.014 58.178 58.200 -0.013 0.000 0.949 74 S CB 0.003 63.197 63.200 -0.009 0.000 0.774 74 S HN 0.041 nan 8.310 nan 0.000 0.510 75 S N 1.131 116.838 115.700 0.012 0.000 2.523 75 S HA 0.201 4.672 4.470 0.003 0.000 0.275 75 S C 0.405 175.002 174.600 -0.005 0.000 1.281 75 S CA -0.625 57.609 58.200 0.056 0.000 1.050 75 S CB 0.517 63.843 63.200 0.209 0.000 0.937 75 S HN 0.249 nan 8.310 nan 0.000 0.492 76 D N 2.433 122.751 120.400 -0.136 0.000 2.378 76 D HA -0.030 4.612 4.640 0.003 0.000 0.222 76 D C 0.730 176.831 176.300 -0.332 0.000 0.980 76 D CA 0.881 54.725 54.000 -0.261 0.000 0.907 76 D CB 0.042 40.638 40.800 -0.341 0.000 0.899 76 D HN 0.663 nan 8.370 nan 0.000 0.527 77 H N -0.399 118.723 119.070 0.086 0.000 2.594 77 H HA 0.114 4.671 4.556 0.001 0.000 0.279 77 H C 0.609 176.029 175.328 0.154 0.000 1.042 77 H CA -0.291 55.798 56.048 0.068 0.000 1.177 77 H CB 0.390 30.138 29.762 -0.023 0.000 1.524 77 H HN 0.023 nan 8.280 nan 0.000 0.537 78 R N 2.667 123.340 120.500 0.287 0.000 2.585 78 R HA 0.077 4.419 4.340 0.003 0.000 0.275 78 R C 0.175 176.569 176.300 0.156 0.000 1.018 78 R CA 0.372 56.624 56.100 0.253 0.000 1.072 78 R CB 0.340 30.695 30.300 0.091 0.000 0.953 78 R HN 0.200 nan 8.270 nan 0.000 0.419 79 T N 0.912 115.562 114.554 0.160 0.000 2.907 79 T HA 0.498 4.849 4.350 0.003 0.000 0.290 79 T C -2.041 172.685 174.700 0.043 0.000 1.066 79 T CA -2.063 60.100 62.100 0.105 0.000 1.012 79 T CB 1.916 70.871 68.868 0.145 0.000 1.184 79 T HN 0.475 nan 8.240 nan 0.000 0.522 80 P HA 0.026 nan 4.420 nan 0.000 0.231 80 P C 0.697 177.817 177.300 -0.301 0.000 1.158 80 P CA 0.817 63.813 63.100 -0.174 0.000 0.763 80 P CB -0.097 31.455 31.700 -0.246 0.000 0.805 81 H N -2.475 116.630 119.070 0.059 0.000 2.652 81 H HA 0.284 4.841 4.556 0.002 0.000 0.274 81 H C 0.330 175.706 175.328 0.080 0.000 1.021 81 H CA 0.001 56.088 56.048 0.064 0.000 1.187 81 H CB 0.350 30.152 29.762 0.066 0.000 1.505 81 H HN 0.048 nan 8.280 nan 0.000 0.530 82 S N 2.031 117.828 115.700 0.160 0.000 2.549 82 S HA 0.264 4.735 4.470 0.003 0.000 0.283 82 S C 0.675 175.312 174.600 0.061 0.000 1.320 82 S CA -0.145 58.157 58.200 0.170 0.000 1.058 82 S CB 1.028 64.314 63.200 0.143 0.000 0.882 82 S HN 0.271 nan 8.310 nan 0.000 0.498 83 R N 1.438 121.984 120.500 0.076 0.000 2.740 83 R HA 0.409 4.751 4.340 0.003 0.000 0.273 83 R C -1.216 175.095 176.300 0.018 0.000 0.998 83 R CA -0.738 55.378 56.100 0.026 0.000 0.900 83 R CB 1.019 31.349 30.300 0.050 0.000 1.223 83 R HN 0.534 nan 8.270 nan 0.000 0.466 84 L N 2.151 123.366 121.223 -0.013 0.000 2.283 84 L HA 0.120 4.462 4.340 0.003 0.000 0.287 84 L C 1.691 178.572 176.870 0.019 0.000 1.073 84 L CA -0.096 54.744 54.840 -0.000 0.000 0.822 84 L CB 1.316 43.363 42.059 -0.021 0.000 1.186 84 L HN 0.838 nan 8.230 nan 0.000 0.436 85 S N 0.667 116.388 115.700 0.035 0.000 2.419 85 S HA -0.210 4.261 4.470 0.003 0.000 0.235 85 S C 1.833 176.441 174.600 0.014 0.000 1.019 85 S CA 0.997 59.211 58.200 0.024 0.000 0.982 85 S CB -0.674 62.540 63.200 0.024 0.000 0.789 85 S HN 0.899 nan 8.310 nan 0.000 0.490 86 C N 0.125 119.432 119.300 0.013 0.000 2.491 86 C HA 0.233 4.695 4.460 0.003 0.000 0.277 86 C C 2.116 177.109 174.990 0.006 0.000 1.455 86 C CA -0.082 58.941 59.018 0.008 0.000 1.758 86 C CB -1.186 26.559 27.740 0.008 0.000 1.745 86 C HN 0.431 nan 8.230 nan 0.000 0.558 87 Q N 0.623 120.426 119.800 0.006 0.000 2.319 87 Q HA 0.434 4.775 4.340 0.003 0.000 0.202 87 Q C 0.221 176.225 176.000 0.007 0.000 0.896 87 Q CA 0.337 56.143 55.803 0.004 0.000 0.942 87 Q CB 0.366 29.105 28.738 0.001 0.000 1.083 87 Q HN 0.757 nan 8.270 nan 0.000 0.510 88 I N 1.595 122.170 120.570 0.008 0.000 2.328 88 I HA 0.160 4.332 4.170 0.003 0.000 0.287 88 I C -0.140 175.981 176.117 0.007 0.000 1.012 88 I CA -0.377 60.929 61.300 0.010 0.000 1.195 88 I CB 1.695 39.701 38.000 0.011 0.000 1.350 88 I HN -0.267 nan 8.210 nan 0.000 0.464 89 T N 6.770 121.329 114.554 0.009 0.000 2.814 89 T HA 0.272 4.623 4.350 0.003 0.000 0.297 89 T C 0.518 175.222 174.700 0.007 0.000 0.956 89 T CA -0.348 61.756 62.100 0.007 0.000 1.123 89 T CB 0.379 69.252 68.868 0.008 0.000 0.902 89 T HN 0.185 nan 8.240 nan 0.000 0.528 90 I N 5.045 125.617 120.570 0.003 0.000 2.668 90 I HA 0.156 4.328 4.170 0.003 0.000 0.285 90 I C 0.671 176.792 176.117 0.006 0.000 1.168 90 I CA 0.164 61.465 61.300 0.001 0.000 1.424 90 I CB -0.780 37.218 38.000 -0.003 0.000 1.377 90 I HN 0.848 nan 8.210 nan 0.000 0.560 91 N N 1.621 120.327 118.700 0.011 0.000 2.823 91 N HA 0.311 5.053 4.740 0.003 0.000 0.251 91 N C 0.188 175.711 175.510 0.022 0.000 1.392 91 N CA -0.158 52.901 53.050 0.016 0.000 0.864 91 N CB 0.806 39.304 38.487 0.018 0.000 1.481 91 N HN 0.330 nan 8.380 nan 0.000 0.508 92 D N -0.144 120.269 120.400 0.022 0.000 2.221 92 D HA -0.176 4.466 4.640 0.003 0.000 0.204 92 D C 1.276 177.602 176.300 0.042 0.000 0.982 92 D CA 1.456 55.472 54.000 0.027 0.000 0.857 92 D CB -0.371 40.442 40.800 0.022 0.000 0.934 92 D HN 0.630 nan 8.370 nan 0.000 0.475 93 K N -0.955 119.472 120.400 0.046 0.000 2.442 93 K HA 0.022 4.344 4.320 0.003 0.000 0.198 93 K C 0.991 177.653 176.600 0.104 0.000 1.042 93 K CA 0.256 56.581 56.287 0.064 0.000 0.958 93 K CB 0.020 32.552 32.500 0.053 0.000 0.766 93 K HN 0.266 nan 8.250 nan 0.000 0.474 94 L N 1.066 122.339 121.223 0.083 0.000 2.607 94 L HA 0.130 4.472 4.340 0.003 0.000 0.228 94 L C -0.145 176.761 176.870 0.060 0.000 1.123 94 L CA 0.369 55.258 54.840 0.081 0.000 0.890 94 L CB -0.112 41.959 42.059 0.019 0.000 1.103 94 L HN -0.020 nan 8.230 nan 0.000 0.468 95 E N 0.859 121.106 120.200 0.080 0.000 2.868 95 E HA 0.244 4.596 4.350 0.003 0.000 0.246 95 E C 1.308 177.970 176.600 0.103 0.000 0.962 95 E CA 1.074 57.514 56.400 0.067 0.000 0.955 95 E CB -0.326 29.415 29.700 0.068 0.000 0.903 95 E HN 0.368 nan 8.360 nan 0.000 0.524 96 G N 3.491 112.305 108.800 0.025 0.000 2.182 96 G HA2 -0.294 3.667 3.960 0.003 0.000 0.248 96 G HA3 -0.294 3.667 3.960 0.003 0.000 0.248 96 G C -0.075 174.709 174.900 -0.193 0.000 1.042 96 G CA 0.107 45.217 45.100 0.016 0.000 0.775 96 G HN 0.552 nan 8.290 nan 0.000 0.501 97 L N 0.312 121.263 121.223 -0.454 0.000 2.416 97 L HA 0.614 4.956 4.340 0.003 0.000 0.272 97 L C 0.391 176.848 176.870 -0.688 0.000 1.161 97 L CA -0.103 54.093 54.840 -1.072 0.000 0.845 97 L CB 0.494 42.177 42.059 -0.627 0.000 1.119 97 L HN 0.289 nan 8.230 nan 0.000 0.464 98 E N 4.783 124.517 120.200 -0.777 0.000 2.146 98 E HA 0.523 4.874 4.350 0.003 0.000 0.282 98 E C -1.039 175.435 176.600 -0.210 0.000 0.989 98 E CA -0.632 55.586 56.400 -0.304 0.000 0.799 98 E CB 1.619 31.246 29.700 -0.121 0.000 1.088 98 E HN 0.568 nan 8.360 nan 0.000 0.397 99 V N 0.068 119.900 119.914 -0.137 0.000 2.789 99 V HA 0.550 4.671 4.120 0.003 0.000 0.311 99 V C -0.571 175.490 176.094 -0.055 0.000 1.073 99 V CA -0.992 61.259 62.300 -0.081 0.000 0.921 99 V CB 1.951 33.731 31.823 -0.072 0.000 1.009 99 V HN 0.706 nan 8.190 nan 0.000 0.426 100 E N 3.257 123.434 120.200 -0.038 0.000 2.199 100 E HA 0.508 4.859 4.350 0.003 0.000 0.269 100 E C -0.946 175.625 176.600 -0.048 0.000 0.899 100 E CA -1.068 55.306 56.400 -0.044 0.000 0.772 100 E CB 1.769 31.443 29.700 -0.044 0.000 1.155 100 E HN 0.731 nan 8.360 nan 0.000 0.408 101 I N 3.262 123.797 120.570 -0.058 0.000 2.587 101 I HA 0.071 4.242 4.170 0.003 0.000 0.284 101 I C 0.803 176.845 176.117 -0.126 0.000 1.134 101 I CA 0.104 61.363 61.300 -0.069 0.000 1.410 101 I CB -0.390 37.575 38.000 -0.058 0.000 1.392 101 I HN 0.546 nan 8.210 nan 0.000 0.545 102 A N 9.656 132.358 122.820 -0.197 0.000 2.483 102 A HA 0.390 4.711 4.320 0.003 0.000 0.238 102 A C -2.091 175.315 177.584 -0.297 0.000 1.070 102 A CA -0.789 51.029 52.037 -0.365 0.000 0.770 102 A CB -0.662 17.786 19.000 -0.919 0.000 1.008 102 A HN 0.516 nan 8.150 nan 0.000 0.497 103 P HA 0.106 nan 4.420 nan 0.000 0.269 103 P C -0.215 176.955 177.300 -0.216 0.000 1.215 103 P CA -0.045 62.816 63.100 -0.399 0.000 0.780 103 P CB 0.394 31.598 31.700 -0.827 0.000 0.898 104 E N 1.762 121.916 120.200 -0.077 0.000 2.398 104 E HA 0.113 4.465 4.350 0.003 0.000 0.263 104 E C -0.414 176.287 176.600 0.167 0.000 1.046 104 E CA 0.414 56.839 56.400 0.042 0.000 0.908 104 E CB 0.096 29.811 29.700 0.025 0.000 0.963 104 E HN 0.477 nan 8.360 nan 0.000 0.431 105 D N 0.000 120.494 120.400 0.157 0.000 6.856 105 D HA 0.000 4.642 4.640 0.003 0.000 0.175 105 D CA 0.000 54.080 54.000 0.133 0.000 0.868 105 D CB 0.000 40.858 40.800 0.097 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683