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 3ah6_1_F DATA FIRST_RESID 9 DATA SEQUENCE TAVVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.666 174.700 -0.057 0.000 1.109 9 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 9 T CB 0.000 68.806 68.868 -0.104 0.000 0.612 10 A N 2.136 124.927 122.820 -0.048 0.000 2.498 10 A HA 0.621 4.941 4.320 0.000 0.000 0.239 10 A C 0.730 178.298 177.584 -0.028 0.000 1.068 10 A CA -0.193 51.825 52.037 -0.032 0.000 0.766 10 A CB -0.144 18.839 19.000 -0.027 0.000 1.003 10 A HN 1.378 nan 8.150 nan 0.000 0.497 11 V N 1.070 120.982 119.914 -0.003 0.000 2.975 11 V HA 0.891 5.011 4.120 0.000 0.000 0.318 11 V C 0.117 176.228 176.094 0.028 0.000 1.077 11 V CA -0.120 62.185 62.300 0.009 0.000 1.000 11 V CB 1.044 32.888 31.823 0.034 0.000 1.066 11 V HN 1.597 nan 8.190 nan 0.000 0.452 12 V N -0.013 119.922 119.914 0.035 0.000 3.181 12 V HA 0.893 5.013 4.120 0.000 0.000 0.308 12 V C -0.703 175.424 176.094 0.055 0.000 1.214 12 V CA -0.789 61.536 62.300 0.041 0.000 1.053 12 V CB 1.682 33.522 31.823 0.029 0.000 1.069 12 V HN 0.895 nan 8.190 nan 0.000 0.441 13 V N 1.100 121.045 119.914 0.053 0.000 2.555 13 V HA 0.652 4.772 4.120 0.000 0.000 0.302 13 V C -0.429 175.691 176.094 0.044 0.000 1.038 13 V CA -0.482 61.852 62.300 0.057 0.000 0.887 13 V CB 1.830 33.688 31.823 0.058 0.000 0.991 13 V HN 0.791 nan 8.190 nan 0.000 0.434 14 V N 6.194 126.134 119.914 0.044 0.000 2.417 14 V HA 0.496 4.616 4.120 0.000 0.000 0.291 14 V C -0.278 175.836 176.094 0.033 0.000 1.024 14 V CA -0.519 61.802 62.300 0.035 0.000 0.861 14 V CB 1.683 33.526 31.823 0.034 0.000 0.985 14 V HN 0.620 nan 8.190 nan 0.000 0.436 15 L N 4.682 125.921 121.223 0.027 0.000 2.295 15 L HA 0.690 5.031 4.340 0.000 0.000 0.285 15 L C -0.343 176.540 176.870 0.021 0.000 1.035 15 L CA -0.161 54.694 54.840 0.024 0.000 0.806 15 L CB 1.561 43.632 42.059 0.020 0.000 1.214 15 L HN 0.731 nan 8.230 nan 0.000 0.426 16 C N 2.114 121.430 119.300 0.027 0.000 2.985 16 C HA 0.789 5.249 4.460 0.000 0.000 0.314 16 C C -0.086 174.933 174.990 0.048 0.000 1.215 16 C CA -0.263 58.777 59.018 0.037 0.000 1.414 16 C CB 1.855 29.630 27.740 0.058 0.000 1.842 16 C HN 0.908 nan 8.230 nan 0.000 0.477 17 T N 2.360 116.959 114.554 0.074 0.000 2.829 17 T HA 0.820 5.170 4.350 0.000 0.000 0.280 17 T C -0.403 174.384 174.700 0.145 0.000 0.999 17 T CA -0.318 61.828 62.100 0.076 0.000 0.983 17 T CB 1.622 70.529 68.868 0.065 0.000 0.968 17 T HN 1.442 nan 8.240 nan 0.000 0.446 18 A N 4.045 126.874 122.820 0.015 0.000 2.355 18 A HA 0.808 5.128 4.320 0.000 0.000 0.324 18 A C -1.714 175.781 177.584 -0.147 0.000 1.117 18 A CA -2.247 49.708 52.037 -0.137 0.000 0.785 18 A CB 1.246 20.143 19.000 -0.172 0.000 1.254 18 A HN 0.624 nan 8.150 nan 0.000 0.453 19 P HA -0.050 nan 4.420 nan 0.000 0.222 19 P C -0.272 177.061 177.300 0.055 0.000 1.147 19 P CA 1.645 64.710 63.100 -0.058 0.000 0.790 19 P CB -0.114 31.511 31.700 -0.125 0.000 0.780 20 D N -3.563 116.842 120.400 0.008 0.000 2.692 20 D HA 0.138 4.778 4.640 0.000 0.000 0.290 20 D C 0.496 176.829 176.300 0.055 0.000 1.281 20 D CA -0.708 53.366 54.000 0.123 0.000 0.804 20 D CB 0.190 41.044 40.800 0.090 0.000 1.331 20 D HN -0.413 nan 8.370 nan 0.000 0.432 21 E N 0.126 120.380 120.200 0.090 0.000 2.038 21 E HA -0.090 4.260 4.350 0.000 0.000 0.195 21 E C 2.087 178.688 176.600 0.001 0.000 1.000 21 E CA 2.359 58.786 56.400 0.045 0.000 0.803 21 E CB -0.591 29.139 29.700 0.051 0.000 0.750 21 E HN 0.522 nan 8.360 nan 0.000 0.448 22 A N 0.159 122.974 122.820 -0.007 0.000 1.940 22 A HA -0.223 4.097 4.320 0.000 0.000 0.219 22 A C 2.355 179.909 177.584 -0.050 0.000 1.176 22 A CA 2.196 54.218 52.037 -0.024 0.000 0.631 22 A CB -1.002 17.985 19.000 -0.023 0.000 0.814 22 A HN 0.301 nan 8.150 nan 0.000 0.446 23 T N 0.095 114.603 114.554 -0.076 0.000 2.770 23 T HA 0.070 4.420 4.350 0.000 0.000 0.263 23 T C 2.269 176.887 174.700 -0.136 0.000 1.039 23 T CA 1.430 63.447 62.100 -0.138 0.000 1.142 23 T CB -0.450 68.282 68.868 -0.225 0.000 0.868 23 T HN 0.590 nan 8.240 nan 0.000 0.435 24 A N 1.569 124.327 122.820 -0.104 0.000 1.877 24 A HA -0.175 4.145 4.320 0.000 0.000 0.216 24 A C 2.290 179.845 177.584 -0.049 0.000 1.186 24 A CA 2.105 54.097 52.037 -0.075 0.000 0.620 24 A CB -0.853 18.121 19.000 -0.044 0.000 0.822 24 A HN 0.486 nan 8.150 nan 0.000 0.443 25 Q N 1.265 121.043 119.800 -0.036 0.000 1.956 25 Q HA -0.256 4.084 4.340 0.000 0.000 0.208 25 Q C 1.522 177.501 176.000 -0.035 0.000 0.998 25 Q CA 2.863 58.651 55.803 -0.025 0.000 0.855 25 Q CB -0.698 28.030 28.738 -0.017 0.000 0.928 25 Q HN 0.727 nan 8.270 nan 0.000 0.418 26 D N -0.801 119.573 120.400 -0.044 0.000 2.351 26 D HA -0.154 4.486 4.640 0.000 0.000 0.216 26 D C 1.627 177.887 176.300 -0.067 0.000 0.968 26 D CA 0.683 54.654 54.000 -0.049 0.000 0.899 26 D CB -0.162 40.614 40.800 -0.042 0.000 0.907 26 D HN 0.357 nan 8.370 nan 0.000 0.514 27 L N 0.488 121.669 121.223 -0.070 0.000 2.068 27 L HA 0.235 4.575 4.340 0.000 0.000 0.204 27 L C 2.434 179.266 176.870 -0.064 0.000 1.076 27 L CA 1.605 56.400 54.840 -0.074 0.000 0.753 27 L CB -1.191 40.822 42.059 -0.076 0.000 0.910 27 L HN 0.172 nan 8.230 nan 0.000 0.439 28 A N -0.558 122.236 122.820 -0.042 0.000 1.865 28 A HA -0.182 4.138 4.320 0.000 0.000 0.217 28 A C 2.446 180.008 177.584 -0.037 0.000 1.191 28 A CA 2.061 54.082 52.037 -0.026 0.000 0.623 28 A CB -1.207 17.788 19.000 -0.008 0.000 0.826 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 A N -0.371 122.425 122.820 -0.040 0.000 1.948 29 A HA -0.215 4.105 4.320 0.000 0.000 0.220 29 A C 2.136 179.679 177.584 -0.069 0.000 1.177 29 A CA 1.970 53.982 52.037 -0.042 0.000 0.636 29 A CB -0.436 18.542 19.000 -0.036 0.000 0.815 29 A HN 0.575 nan 8.150 nan 0.000 0.449 30 K N -0.418 119.918 120.400 -0.107 0.000 2.031 30 K HA -0.063 4.257 4.320 0.000 0.000 0.205 30 K C 1.970 178.474 176.600 -0.159 0.000 1.049 30 K CA 1.522 57.708 56.287 -0.167 0.000 0.939 30 K CB -0.473 31.847 32.500 -0.300 0.000 0.717 30 K HN 0.540 nan 8.250 nan 0.000 0.438 31 V N -0.555 119.280 119.914 -0.131 0.000 2.667 31 V HA -0.121 3.999 4.120 0.000 0.000 0.252 31 V C 2.036 178.083 176.094 -0.079 0.000 1.065 31 V CA 1.017 63.257 62.300 -0.100 0.000 1.083 31 V CB -0.493 31.292 31.823 -0.063 0.000 0.692 31 V HN 0.052 nan 8.190 nan 0.000 0.468 32 L N 1.447 122.632 121.223 -0.063 0.000 2.044 32 L HA 0.254 4.594 4.340 0.000 0.000 0.205 32 L C 2.715 179.552 176.870 -0.055 0.000 1.075 32 L CA 2.194 57.006 54.840 -0.047 0.000 0.747 32 L CB -1.166 40.879 42.059 -0.023 0.000 0.903 32 L HN 0.320 nan 8.230 nan 0.000 0.435 33 A N -1.208 121.577 122.820 -0.057 0.000 2.015 33 A HA -0.125 4.195 4.320 0.000 0.000 0.219 33 A C 1.882 179.428 177.584 -0.063 0.000 1.163 33 A CA 1.248 53.253 52.037 -0.053 0.000 0.646 33 A CB -0.412 18.558 19.000 -0.051 0.000 0.806 33 A HN 0.467 nan 8.150 nan 0.000 0.448 34 E N -0.258 119.894 120.200 -0.080 0.000 2.502 34 E HA 0.010 4.360 4.350 0.000 0.000 0.194 34 E C -0.119 176.416 176.600 -0.108 0.000 1.062 34 E CA 0.233 56.579 56.400 -0.089 0.000 0.867 34 E CB -0.189 29.452 29.700 -0.099 0.000 0.888 34 E HN 0.627 nan 8.360 nan 0.000 0.510 35 K N -0.208 120.133 120.400 -0.099 0.000 3.160 35 K HA -0.187 4.133 4.320 0.000 0.000 0.280 35 K C 0.760 177.264 176.600 -0.160 0.000 1.154 35 K CA 0.322 56.544 56.287 -0.109 0.000 0.822 35 K CB -1.684 30.757 32.500 -0.098 0.000 1.239 35 K HN 0.174 nan 8.250 nan 0.000 0.489 36 L N -0.696 120.438 121.223 -0.149 0.000 2.567 36 L HA 0.231 4.571 4.340 0.000 0.000 0.225 36 L C 0.714 177.550 176.870 -0.057 0.000 1.119 36 L CA 0.320 55.060 54.840 -0.166 0.000 0.871 36 L CB 0.434 42.411 42.059 -0.136 0.000 1.036 36 L HN 0.322 nan 8.230 nan 0.000 0.459 37 A N -1.242 121.552 122.820 -0.044 0.000 2.574 37 A HA 0.722 5.042 4.320 0.000 0.000 0.297 37 A C 0.138 177.692 177.584 -0.050 0.000 1.062 37 A CA 0.098 52.123 52.037 -0.019 0.000 0.686 37 A CB 1.309 20.306 19.000 -0.006 0.000 1.285 37 A HN -0.019 nan 8.150 nan 0.000 0.403 38 A N -0.122 122.656 122.820 -0.069 0.000 1.997 38 A HA 0.484 4.804 4.320 0.000 0.000 0.212 38 A C 0.876 178.458 177.584 -0.003 0.000 1.178 38 A CA 1.195 53.131 52.037 -0.169 0.000 0.698 38 A CB -0.470 18.302 19.000 -0.379 0.000 0.842 38 A HN 1.891 nan 8.150 nan 0.000 0.458 39 C N -2.150 117.212 119.300 0.103 0.000 3.239 39 C HA 0.745 5.205 4.460 0.000 0.000 0.317 39 C C -1.158 173.907 174.990 0.126 0.000 1.310 39 C CA 0.047 59.180 59.018 0.192 0.000 1.371 39 C CB 1.157 29.108 27.740 0.352 0.000 1.714 39 C HN 0.987 nan 8.230 nan 0.000 0.473 40 A N 2.676 125.560 122.820 0.107 0.000 2.408 40 A HA 0.756 5.076 4.320 0.000 0.000 0.295 40 A C -0.576 177.046 177.584 0.064 0.000 1.040 40 A CA -0.168 51.912 52.037 0.072 0.000 0.707 40 A CB 1.403 20.430 19.000 0.044 0.000 1.235 40 A HN 0.853 nan 8.150 nan 0.000 0.418 41 T N 3.050 117.637 114.554 0.055 0.000 2.758 41 T HA 0.530 4.880 4.350 0.000 0.000 0.285 41 T C -0.747 173.970 174.700 0.028 0.000 0.981 41 T CA -0.116 62.009 62.100 0.041 0.000 0.965 41 T CB 0.360 69.251 68.868 0.040 0.000 0.927 41 T HN 0.353 nan 8.240 nan 0.000 0.448 42 L N 4.595 125.831 121.223 0.022 0.000 2.280 42 L HA 0.540 4.880 4.340 0.000 0.000 0.287 42 L C -0.189 176.689 176.870 0.013 0.000 1.023 42 L CA -0.245 54.603 54.840 0.014 0.000 0.819 42 L CB 1.036 43.102 42.059 0.013 0.000 1.212 42 L HN 0.634 nan 8.230 nan 0.000 0.420 43 I N 6.414 126.987 120.570 0.005 0.000 2.371 43 I HA 0.342 4.512 4.170 0.000 0.000 0.282 43 I C -2.005 174.109 176.117 -0.004 0.000 1.031 43 I CA -1.575 59.728 61.300 0.005 0.000 1.180 43 I CB 1.434 39.434 38.000 0.001 0.000 1.336 43 I HN 0.418 nan 8.210 nan 0.000 0.467 44 P HA 0.212 nan 4.420 nan 0.000 0.279 44 P C 0.525 177.886 177.300 0.103 0.000 1.276 44 P CA -0.032 63.114 63.100 0.076 0.000 0.801 44 P CB 1.053 32.846 31.700 0.154 0.000 1.127 45 G N -1.239 107.730 108.800 0.282 0.000 2.198 45 G HA2 -0.014 3.946 3.960 0.000 0.000 0.257 45 G HA3 -0.014 3.946 3.960 0.000 0.000 0.257 45 G C 0.238 175.193 174.900 0.092 0.000 1.042 45 G CA 0.106 45.413 45.100 0.345 0.000 0.791 45 G HN 0.829 nan 8.290 nan 0.000 0.502 46 A N -0.765 121.968 122.820 -0.145 0.000 2.294 46 A HA 0.944 5.264 4.320 0.000 0.000 0.330 46 A C 0.288 177.801 177.584 -0.118 0.000 1.133 46 A CA 0.256 52.224 52.037 -0.114 0.000 0.836 46 A CB 1.458 20.379 19.000 -0.132 0.000 1.190 46 A HN 0.771 nan 8.150 nan 0.000 0.492 47 T N 1.526 116.064 114.554 -0.027 0.000 2.848 47 T HA 0.574 4.924 4.350 0.000 0.000 0.285 47 T C -0.376 174.340 174.700 0.027 0.000 0.995 47 T CA -0.323 61.783 62.100 0.011 0.000 0.970 47 T CB 1.214 70.105 68.868 0.038 0.000 0.976 47 T HN 0.975 nan 8.240 nan 0.000 0.441 48 S N 3.352 119.089 115.700 0.062 0.000 2.478 48 S HA 0.776 5.246 4.470 0.000 0.000 0.312 48 S C -0.877 173.810 174.600 0.146 0.000 1.094 48 S CA -0.886 57.391 58.200 0.130 0.000 1.081 48 S CB 0.517 63.826 63.200 0.182 0.000 1.007 48 S HN 0.367 nan 8.310 nan 0.000 0.475 49 L N 3.970 125.264 121.223 0.118 0.000 2.329 49 L HA 0.778 5.118 4.340 0.000 0.000 0.279 49 L C -0.528 176.415 176.870 0.121 0.000 1.014 49 L CA -0.470 54.363 54.840 -0.012 0.000 0.814 49 L CB 0.867 42.906 42.059 -0.033 0.000 1.257 49 L HN 0.901 nan 8.230 nan 0.000 0.424 50 Y N 0.361 120.646 120.300 -0.025 0.000 2.741 50 Y HA 0.574 5.124 4.550 0.000 0.000 0.339 50 Y C -1.832 174.072 175.900 0.006 0.000 1.226 50 Y CA -1.707 56.427 58.100 0.057 0.000 1.072 50 Y CB 0.655 39.175 38.460 0.099 0.000 1.331 50 Y HN 0.328 nan 8.280 nan 0.000 0.453 51 Y N 1.811 122.265 120.300 0.257 0.000 2.320 51 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 51 Y C -0.624 175.503 175.900 0.379 0.000 1.055 51 Y CA -0.513 57.697 58.100 0.183 0.000 1.143 51 Y CB 1.502 40.022 38.460 0.099 0.000 1.193 51 Y HN 0.718 nan 8.280 nan 0.000 0.477 52 W N 5.971 127.391 121.300 0.201 0.000 2.543 52 W HA 0.257 4.917 4.660 0.000 0.000 0.318 52 W C -0.847 175.741 176.519 0.114 0.000 1.002 52 W CA -0.753 56.702 57.345 0.184 0.000 1.302 52 W CB 1.148 30.730 29.460 0.203 0.000 1.299 52 W HN 0.719 nan 8.180 nan 0.000 0.424 53 E N 2.960 122.961 120.200 -0.332 0.000 2.442 53 E HA -0.188 4.162 4.350 0.000 0.000 0.256 53 E C 0.880 177.460 176.600 -0.033 0.000 1.095 53 E CA 1.418 57.676 56.400 -0.237 0.000 0.747 53 E CB -1.564 28.014 29.700 -0.203 0.000 1.310 53 E HN 1.049 nan 8.360 nan 0.000 0.396 54 G N -0.072 108.751 108.800 0.037 0.000 2.205 54 G HA2 -0.386 3.574 3.960 0.000 0.000 0.261 54 G HA3 -0.386 3.574 3.960 0.000 0.000 0.261 54 G C 0.248 175.306 174.900 0.263 0.000 0.980 54 G CA 0.950 46.113 45.100 0.106 0.000 0.632 54 G HN 0.401 nan 8.290 nan 0.000 0.533 55 K N 0.207 120.753 120.400 0.244 0.000 2.221 55 K HA 0.668 4.988 4.320 0.000 0.000 0.258 55 K C -0.077 176.470 176.600 -0.088 0.000 0.944 55 K CA -1.169 55.207 56.287 0.148 0.000 0.823 55 K CB 1.351 33.892 32.500 0.069 0.000 1.113 55 K HN 0.211 nan 8.250 nan 0.000 0.431 56 L N 3.724 124.684 121.223 -0.438 0.000 2.462 56 L HA 0.157 4.498 4.340 0.000 0.000 0.272 56 L C -0.689 175.899 176.870 -0.471 0.000 1.166 56 L CA 0.950 55.276 54.840 -0.856 0.000 0.880 56 L CB 0.423 42.036 42.059 -0.742 0.000 1.142 56 L HN 0.585 nan 8.230 nan 0.000 0.473 57 E N 4.659 124.515 120.200 -0.572 0.000 2.238 57 E HA 0.365 4.715 4.350 0.000 0.000 0.267 57 E C -1.396 174.871 176.600 -0.555 0.000 0.887 57 E CA -0.517 55.557 56.400 -0.543 0.000 0.769 57 E CB 2.031 31.306 29.700 -0.707 0.000 1.187 57 E HN 0.656 nan 8.360 nan 0.000 0.416 58 Q N 1.763 121.372 119.800 -0.319 0.000 2.323 58 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 58 Q C -1.222 174.724 176.000 -0.090 0.000 1.048 58 Q CA -0.329 55.362 55.803 -0.186 0.000 0.792 58 Q CB 1.641 30.311 28.738 -0.114 0.000 1.280 58 Q HN 0.468 nan 8.270 nan 0.000 0.441 59 E N 1.801 121.997 120.200 -0.007 0.000 2.412 59 E HA 0.154 4.504 4.350 0.000 0.000 0.279 59 E C -1.969 174.701 176.600 0.117 0.000 0.984 59 E CA -0.820 55.624 56.400 0.074 0.000 0.788 59 E CB 1.726 31.489 29.700 0.105 0.000 1.277 59 E HN 0.574 nan 8.360 nan 0.000 0.455 60 Y N 1.640 121.970 120.300 0.050 0.000 2.316 60 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 60 Y C -0.370 175.572 175.900 0.070 0.000 1.083 60 Y CA 0.500 58.629 58.100 0.048 0.000 1.206 60 Y CB 0.742 39.220 38.460 0.030 0.000 1.195 60 Y HN 0.447 nan 8.280 nan 0.000 0.497 61 E N 3.181 122.898 120.200 -0.804 0.000 2.445 61 E HA 0.493 4.843 4.350 0.000 0.000 0.279 61 E C -1.737 174.465 176.600 -0.664 0.000 1.018 61 E CA -1.182 54.899 56.400 -0.531 0.000 0.816 61 E CB 2.327 31.947 29.700 -0.133 0.000 1.356 61 E HN 0.396 nan 8.360 nan 0.000 0.462 62 V N 1.833 121.557 119.914 -0.317 0.000 2.398 62 V HA 0.221 4.341 4.120 0.000 0.000 0.286 62 V C -0.416 175.619 176.094 -0.100 0.000 1.026 62 V CA -0.664 61.522 62.300 -0.191 0.000 0.868 62 V CB 1.382 33.156 31.823 -0.081 0.000 0.982 62 V HN 0.535 nan 8.190 nan 0.000 0.443 63 Q N 4.885 124.640 119.800 -0.074 0.000 2.294 63 Q HA 0.527 4.867 4.340 0.000 0.000 0.257 63 Q C -0.755 175.239 176.000 -0.010 0.000 0.955 63 Q CA 0.317 56.101 55.803 -0.031 0.000 0.936 63 Q CB 1.063 29.787 28.738 -0.024 0.000 1.188 63 Q HN 0.710 nan 8.270 nan 0.000 0.420 64 M N 4.543 124.145 119.600 0.004 0.000 2.404 64 M HA 0.503 4.983 4.480 0.000 0.000 0.338 64 M C -0.657 175.657 176.300 0.023 0.000 1.150 64 M CA -0.503 54.806 55.300 0.015 0.000 1.016 64 M CB 1.540 34.151 32.600 0.019 0.000 1.672 64 M HN 0.510 nan 8.290 nan 0.000 0.448 65 I N 4.495 125.083 120.570 0.030 0.000 2.448 65 I HA 0.385 4.555 4.170 0.000 0.000 0.281 65 I C -1.254 174.895 176.117 0.053 0.000 1.027 65 I CA -0.514 60.810 61.300 0.039 0.000 1.111 65 I CB 1.208 39.231 38.000 0.039 0.000 1.236 65 I HN 0.545 nan 8.210 nan 0.000 0.452 66 L N 6.280 127.535 121.223 0.053 0.000 2.325 66 L HA 0.507 4.847 4.340 0.000 0.000 0.278 66 L C -0.349 176.565 176.870 0.074 0.000 1.023 66 L CA -0.727 54.149 54.840 0.061 0.000 0.811 66 L CB 1.254 43.339 42.059 0.044 0.000 1.249 66 L HN 0.336 nan 8.230 nan 0.000 0.431 67 K N 1.211 121.668 120.400 0.094 0.000 2.235 67 K HA 0.749 5.070 4.320 0.000 0.000 0.266 67 K C -0.368 176.267 176.600 0.058 0.000 0.980 67 K CA -0.345 56.006 56.287 0.107 0.000 0.849 67 K CB 1.923 34.540 32.500 0.195 0.000 1.098 67 K HN 0.585 nan 8.250 nan 0.000 0.445 68 T N -0.158 114.422 114.554 0.043 0.000 2.645 68 T HA 0.547 4.897 4.350 0.000 0.000 0.300 68 T C -1.164 173.539 174.700 0.005 0.000 1.210 68 T CA -0.583 61.531 62.100 0.024 0.000 1.034 68 T CB 0.792 69.693 68.868 0.054 0.000 1.537 68 T HN 0.644 nan 8.240 nan 0.000 0.492 69 T N -0.407 114.138 114.554 -0.014 0.000 2.945 69 T HA 0.544 4.894 4.350 0.000 0.000 0.286 69 T C 1.419 176.094 174.700 -0.043 0.000 1.025 69 T CA -0.498 61.558 62.100 -0.073 0.000 1.039 69 T CB 1.099 69.844 68.868 -0.205 0.000 1.068 69 T HN 0.278 nan 8.240 nan 0.000 0.497 70 V N 1.868 121.753 119.914 -0.048 0.000 2.469 70 V HA -0.155 3.965 4.120 0.000 0.000 0.251 70 V C 2.796 178.875 176.094 -0.024 0.000 1.064 70 V CA 2.376 64.661 62.300 -0.025 0.000 1.066 70 V CB -1.038 30.768 31.823 -0.027 0.000 0.667 70 V HN 1.086 nan 8.190 nan 0.000 0.461 71 S N -1.613 114.036 115.700 -0.084 0.000 2.607 71 S HA -0.063 4.407 4.470 0.000 0.000 0.224 71 S C 1.416 176.063 174.600 0.078 0.000 0.969 71 S CA 0.618 58.778 58.200 -0.067 0.000 0.927 71 S CB -0.243 62.860 63.200 -0.162 0.000 0.772 71 S HN 0.713 nan 8.310 nan 0.000 0.533 72 H N 1.048 120.104 119.070 -0.023 0.000 3.255 72 H HA 0.203 4.759 4.556 0.000 0.000 0.256 72 H C 2.122 177.441 175.328 -0.015 0.000 1.049 72 H CA 0.573 56.607 56.048 -0.024 0.000 1.202 72 H CB -0.249 29.491 29.762 -0.036 0.000 1.497 72 H HN 0.684 nan 8.280 nan 0.000 0.503 73 Q N 0.653 120.520 119.800 0.110 0.000 2.062 73 Q HA -0.313 4.027 4.340 0.000 0.000 0.209 73 Q C 1.901 177.928 176.000 0.045 0.000 0.996 73 Q CA 2.134 57.973 55.803 0.061 0.000 0.859 73 Q CB -0.158 28.604 28.738 0.040 0.000 0.920 73 Q HN 0.174 nan 8.270 nan 0.000 0.415 74 Q N 1.070 120.896 119.800 0.043 0.000 2.061 74 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 74 Q C 2.143 178.156 176.000 0.022 0.000 0.984 74 Q CA 2.376 58.196 55.803 0.029 0.000 0.846 74 Q CB -0.730 28.025 28.738 0.028 0.000 0.902 74 Q HN 0.531 nan 8.270 nan 0.000 0.421 75 A N 0.023 122.853 122.820 0.017 0.000 1.902 75 A HA -0.127 4.194 4.320 0.000 0.000 0.217 75 A C 2.028 179.604 177.584 -0.013 0.000 1.181 75 A CA 1.444 53.474 52.037 -0.011 0.000 0.623 75 A CB -0.874 18.091 19.000 -0.058 0.000 0.818 75 A HN 0.468 nan 8.150 nan 0.000 0.443 76 L N -0.636 120.582 121.223 -0.008 0.000 1.989 76 L HA -0.141 4.199 4.340 0.000 0.000 0.211 76 L C 2.183 179.063 176.870 0.016 0.000 1.071 76 L CA 1.848 56.686 54.840 -0.003 0.000 0.749 76 L CB -0.684 41.381 42.059 0.011 0.000 0.890 76 L HN 0.268 nan 8.230 nan 0.000 0.431 77 L N -0.214 121.022 121.223 0.021 0.000 2.042 77 L HA -0.212 4.128 4.340 0.000 0.000 0.210 77 L C 2.535 179.424 176.870 0.031 0.000 1.076 77 L CA 1.745 56.600 54.840 0.025 0.000 0.749 77 L CB -0.922 41.149 42.059 0.019 0.000 0.893 77 L HN 0.375 nan 8.230 nan 0.000 0.432 78 E N -1.690 118.527 120.200 0.029 0.000 2.051 78 E HA -0.271 4.079 4.350 0.000 0.000 0.192 78 E C 2.387 179.025 176.600 0.063 0.000 0.991 78 E CA 1.544 57.965 56.400 0.035 0.000 0.799 78 E CB -0.354 29.361 29.700 0.025 0.000 0.748 78 E HN 0.571 nan 8.360 nan 0.000 0.449 79 C N 0.626 119.965 119.300 0.065 0.000 2.432 79 C HA -0.116 4.345 4.460 0.000 0.000 0.277 79 C C 2.546 177.638 174.990 0.171 0.000 1.249 79 C CA 0.672 59.760 59.018 0.116 0.000 1.725 79 C CB -0.993 26.764 27.740 0.028 0.000 2.028 79 C HN 0.373 nan 8.230 nan 0.000 0.477 80 L N 0.844 122.126 121.223 0.098 0.000 2.046 80 L HA -0.138 4.202 4.340 0.000 0.000 0.208 80 L C 2.666 179.632 176.870 0.161 0.000 1.077 80 L CA 1.921 56.832 54.840 0.119 0.000 0.747 80 L CB -0.718 41.392 42.059 0.086 0.000 0.896 80 L HN 0.305 nan 8.230 nan 0.000 0.432 81 K N 0.744 121.208 120.400 0.105 0.000 2.020 81 K HA -0.199 4.121 4.320 0.000 0.000 0.212 81 K C 2.241 178.895 176.600 0.090 0.000 1.050 81 K CA 2.245 58.578 56.287 0.077 0.000 0.929 81 K CB -0.465 32.059 32.500 0.040 0.000 0.714 81 K HN 0.378 nan 8.250 nan 0.000 0.443 82 S N -0.583 115.161 115.700 0.074 0.000 2.402 82 S HA -0.118 4.352 4.470 0.000 0.000 0.229 82 S C 1.731 176.270 174.600 -0.101 0.000 1.021 82 S CA 0.952 59.136 58.200 -0.027 0.000 0.974 82 S CB -0.607 62.538 63.200 -0.091 0.000 0.800 82 S HN 0.426 nan 8.310 nan 0.000 0.484 83 H N -0.304 118.788 119.070 0.038 0.000 2.553 83 H HA 0.216 4.772 4.556 0.000 0.000 0.265 83 H C 0.092 175.426 175.328 0.011 0.000 0.964 83 H CA 0.238 56.295 56.048 0.015 0.000 1.156 83 H CB -0.083 29.677 29.762 -0.005 0.000 1.411 83 H HN 0.558 nan 8.280 nan 0.000 0.558 84 H N 3.161 122.264 119.070 0.056 0.000 2.767 84 H HA 0.036 4.592 4.556 0.000 0.000 0.316 84 H C -1.097 174.214 175.328 -0.029 0.000 1.059 84 H CA -1.703 54.337 56.048 -0.013 0.000 1.461 84 H CB 1.383 31.138 29.762 -0.012 0.000 1.475 84 H HN 0.027 nan 8.280 nan 0.000 0.531 85 P HA -0.209 nan 4.420 nan 0.000 0.218 85 P C -0.187 177.248 177.300 0.226 0.000 1.148 85 P CA 1.093 64.195 63.100 0.004 0.000 0.822 85 P CB 0.226 31.838 31.700 -0.148 0.000 0.784 86 Y N 1.372 121.879 120.300 0.345 0.000 2.357 86 Y HA 0.005 4.556 4.550 0.000 0.000 0.340 86 Y C 2.311 178.243 175.900 0.054 0.000 1.260 86 Y CA -1.126 57.061 58.100 0.144 0.000 1.425 86 Y CB 0.002 38.495 38.460 0.056 0.000 1.326 86 Y HN 0.024 nan 8.280 nan 0.000 0.580 87 Q N 0.087 119.980 119.800 0.155 0.000 2.062 87 Q HA -0.021 4.319 4.340 0.000 0.000 0.196 87 Q C -0.161 175.875 176.000 0.060 0.000 0.967 87 Q CA 1.405 57.265 55.803 0.095 0.000 0.832 87 Q CB -0.656 28.139 28.738 0.095 0.000 0.899 87 Q HN 0.628 nan 8.270 nan 0.000 0.442 88 T N 4.311 118.879 114.554 0.024 0.000 3.317 88 T HA 0.390 4.740 4.350 0.000 0.000 0.361 88 T C -2.515 172.134 174.700 -0.086 0.000 1.499 88 T CA -1.124 60.973 62.100 -0.005 0.000 1.529 88 T CB 1.513 70.418 68.868 0.062 0.000 0.997 88 T HN 0.276 nan 8.240 nan 0.000 0.624 89 P HA 0.206 nan 4.420 nan 0.000 0.274 89 P C -0.215 176.977 177.300 -0.181 0.000 1.256 89 P CA -0.471 62.451 63.100 -0.297 0.000 0.795 89 P CB 1.147 32.225 31.700 -1.036 0.000 1.038 90 E N 0.880 121.002 120.200 -0.131 0.000 2.299 90 E HA 0.233 4.584 4.350 0.000 0.000 0.272 90 E C -0.976 175.590 176.600 -0.056 0.000 1.043 90 E CA -0.176 56.181 56.400 -0.071 0.000 0.895 90 E CB -0.090 29.587 29.700 -0.039 0.000 1.011 90 E HN 0.343 nan 8.360 nan 0.000 0.432 91 L N 6.853 128.055 121.223 -0.036 0.000 2.529 91 L HA 0.371 4.711 4.340 0.000 0.000 0.260 91 L C -1.053 175.814 176.870 -0.003 0.000 0.997 91 L CA -0.329 54.501 54.840 -0.016 0.000 0.885 91 L CB 0.824 42.872 42.059 -0.019 0.000 1.185 91 L HN 0.507 nan 8.230 nan 0.000 0.442 92 L N 3.182 124.408 121.223 0.005 0.000 2.362 92 L HA 0.707 5.047 4.340 0.000 0.000 0.271 92 L C -0.639 176.240 176.870 0.016 0.000 1.002 92 L CA -1.079 53.767 54.840 0.010 0.000 0.818 92 L CB 2.797 44.862 42.059 0.010 0.000 1.298 92 L HN 0.108 nan 8.230 nan 0.000 0.420 93 V N 3.642 123.567 119.914 0.017 0.000 2.409 93 V HA 0.433 4.553 4.120 0.000 0.000 0.291 93 V C -0.407 175.700 176.094 0.021 0.000 1.020 93 V CA -0.498 61.815 62.300 0.021 0.000 0.848 93 V CB 1.756 33.592 31.823 0.020 0.000 0.990 93 V HN 0.380 nan 8.190 nan 0.000 0.430 94 L N 8.135 129.373 121.223 0.026 0.000 2.307 94 L HA 0.613 4.953 4.340 0.000 0.000 0.284 94 L C -2.171 174.716 176.870 0.029 0.000 1.023 94 L CA -1.640 53.215 54.840 0.027 0.000 0.810 94 L CB 2.006 44.083 42.059 0.029 0.000 1.231 94 L HN 0.429 nan 8.230 nan 0.000 0.423 95 P HA 0.151 nan 4.420 nan 0.000 0.279 95 P C -0.879 176.442 177.300 0.036 0.000 1.239 95 P CA -0.273 62.843 63.100 0.026 0.000 0.789 95 P CB 1.433 33.145 31.700 0.019 0.000 0.933 96 V N 3.298 123.237 119.914 0.042 0.000 2.370 96 V HA 0.111 4.231 4.120 0.000 0.000 0.279 96 V C 1.849 177.975 176.094 0.052 0.000 1.029 96 V CA 0.240 62.576 62.300 0.060 0.000 0.870 96 V CB 0.772 32.644 31.823 0.081 0.000 0.984 96 V HN 0.674 nan 8.190 nan 0.000 0.451 97 T N 3.268 117.859 114.554 0.063 0.000 3.009 97 T HA 0.048 4.398 4.350 0.000 0.000 0.258 97 T C 0.501 175.247 174.700 0.077 0.000 1.063 97 T CA 0.995 63.126 62.100 0.051 0.000 1.139 97 T CB -0.128 68.774 68.868 0.057 0.000 0.890 97 T HN 0.717 nan 8.240 nan 0.000 0.471 98 H N -1.920 117.171 119.070 0.035 0.000 2.902 98 H HA 0.613 5.169 4.556 0.000 0.000 0.297 98 H C -0.348 175.014 175.328 0.056 0.000 1.406 98 H CA 0.146 56.218 56.048 0.040 0.000 1.134 98 H CB 1.446 31.226 29.762 0.030 0.000 1.833 98 H HN 0.394 nan 8.280 nan 0.000 0.527 99 G N 0.207 109.231 108.800 0.373 0.000 2.349 99 G HA2 0.256 4.216 3.960 0.000 0.000 0.294 99 G HA3 0.256 4.216 3.960 0.000 0.000 0.294 99 G C -1.514 173.463 174.900 0.128 0.000 1.380 99 G CA -0.572 44.633 45.100 0.175 0.000 0.811 99 G HN 0.590 nan 8.290 nan 0.000 0.519 100 D N -0.559 119.910 120.400 0.114 0.000 2.425 100 D HA 0.397 5.037 4.640 0.000 0.000 0.247 100 D C 1.747 178.145 176.300 0.162 0.000 1.147 100 D CA 0.767 54.826 54.000 0.098 0.000 0.879 100 D CB 0.956 41.815 40.800 0.098 0.000 1.179 100 D HN 0.252 nan 8.370 nan 0.000 0.456 101 T N 2.655 117.283 114.554 0.124 0.000 2.665 101 T HA -0.183 4.168 4.350 0.000 0.000 0.268 101 T C 1.075 175.848 174.700 0.121 0.000 1.035 101 T CA 1.358 63.533 62.100 0.125 0.000 1.151 101 T CB -0.201 68.725 68.868 0.096 0.000 0.862 101 T HN 0.516 nan 8.240 nan 0.000 0.438 102 D N -0.028 120.443 120.400 0.118 0.000 2.097 102 D HA -0.088 4.552 4.640 0.000 0.000 0.195 102 D C 1.821 178.223 176.300 0.171 0.000 0.989 102 D CA 1.069 55.141 54.000 0.121 0.000 0.827 102 D CB -0.479 40.377 40.800 0.093 0.000 0.966 102 D HN 0.413 nan 8.370 nan 0.000 0.456 103 Y N 1.145 121.504 120.300 0.098 0.000 2.224 103 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 103 Y C 2.114 178.153 175.900 0.231 0.000 1.146 103 Y CA 0.911 59.101 58.100 0.150 0.000 1.182 103 Y CB -0.301 38.209 38.460 0.084 0.000 0.983 103 Y HN -0.131 nan 8.280 nan 0.000 0.524 104 L N -0.568 120.735 121.223 0.133 0.000 2.046 104 L HA -0.209 4.131 4.340 0.000 0.000 0.208 104 L C 2.555 179.426 176.870 0.002 0.000 1.077 104 L CA 2.002 56.876 54.840 0.058 0.000 0.747 104 L CB -1.217 40.913 42.059 0.119 0.000 0.896 104 L HN 0.154 nan 8.230 nan 0.000 0.432 105 S N -1.794 113.933 115.700 0.046 0.000 2.356 105 S HA -0.251 4.219 4.470 0.000 0.000 0.223 105 S C 1.639 176.250 174.600 0.019 0.000 1.032 105 S CA 1.329 59.548 58.200 0.031 0.000 1.005 105 S CB -0.707 62.529 63.200 0.061 0.000 0.867 105 S HN 0.618 nan 8.310 nan 0.000 0.449 106 W N 2.110 123.332 121.300 -0.130 0.000 2.338 106 W HA -0.130 4.530 4.660 -0.000 0.000 0.304 106 W C 1.747 178.148 176.519 -0.197 0.000 1.212 106 W CA 0.834 58.089 57.345 -0.150 0.000 1.264 106 W CB -0.571 28.790 29.460 -0.165 0.000 1.142 106 W HN 0.175 nan 8.180 nan 0.000 0.512 107 L N 1.477 122.533 121.223 -0.278 0.000 2.012 107 L HA -0.273 4.067 4.340 0.000 0.000 0.210 107 L C 2.265 178.915 176.870 -0.367 0.000 1.073 107 L CA 2.100 56.673 54.840 -0.444 0.000 0.748 107 L CB -1.341 40.550 42.059 -0.281 0.000 0.891 107 L HN 0.094 nan 8.230 nan 0.000 0.431 108 N N -0.885 117.674 118.700 -0.235 0.000 2.216 108 N HA -0.097 4.643 4.740 0.000 0.000 0.183 108 N C 1.688 177.077 175.510 -0.202 0.000 1.017 108 N CA 1.285 54.222 53.050 -0.189 0.000 0.861 108 N CB -0.014 38.398 38.487 -0.124 0.000 0.986 108 N HN 0.394 nan 8.380 nan 0.000 0.428 109 A N 0.420 123.108 122.820 -0.219 0.000 2.067 109 A HA -0.006 4.314 4.320 0.000 0.000 0.219 109 A C 2.311 179.737 177.584 -0.264 0.000 1.158 109 A CA 1.046 52.966 52.037 -0.194 0.000 0.661 109 A CB -0.232 18.688 19.000 -0.134 0.000 0.801 109 A HN 0.157 nan 8.150 nan 0.000 0.452 110 S N -0.614 114.823 115.700 -0.438 0.000 2.489 110 S HA 0.201 4.671 4.470 0.000 0.000 0.228 110 S C 0.763 175.224 174.600 -0.232 0.000 0.995 110 S CA 0.274 58.211 58.200 -0.437 0.000 0.934 110 S CB -0.273 62.478 63.200 -0.749 0.000 0.771 110 S HN 0.474 nan 8.310 nan 0.000 0.522 111 L N 0.000 121.127 121.223 -0.160 0.000 2.949 111 L HA 0.000 4.340 4.340 0.000 0.000 0.249 111 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 111 L CB 0.000 42.131 42.059 0.120 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502