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 1b2s_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LAGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 3 K N 2.851 123.237 120.400 -0.025 0.000 2.427 3 K HA 0.779 5.099 4.320 0.000 0.000 0.252 3 K C -1.644 174.934 176.600 -0.036 0.000 0.931 3 K CA -0.708 55.564 56.287 -0.024 0.000 0.793 3 K CB 2.117 34.605 32.500 -0.019 0.000 1.211 3 K HN 0.576 nan 8.250 nan 0.000 0.426 4 A N 3.189 125.981 122.820 -0.047 0.000 2.303 4 A HA 0.614 4.934 4.320 0.000 0.000 0.320 4 A C -1.158 176.369 177.584 -0.094 0.000 1.192 4 A CA -0.657 51.337 52.037 -0.072 0.000 0.821 4 A CB 1.248 20.200 19.000 -0.079 0.000 1.188 4 A HN 0.423 nan 8.150 nan 0.000 0.492 5 V N 3.566 123.422 119.914 -0.098 0.000 2.555 5 V HA 0.482 4.602 4.120 0.000 0.000 0.302 5 V C -0.468 175.531 176.094 -0.158 0.000 1.038 5 V CA -0.297 61.944 62.300 -0.098 0.000 0.887 5 V CB 1.713 33.502 31.823 -0.057 0.000 0.991 5 V HN 0.766 nan 8.190 nan 0.000 0.434 6 I N 3.640 124.086 120.570 -0.206 0.000 2.418 6 I HA 0.389 4.559 4.170 0.000 0.000 0.287 6 I C -0.215 175.827 176.117 -0.124 0.000 1.008 6 I CA -0.325 60.797 61.300 -0.297 0.000 1.104 6 I CB 1.601 39.156 38.000 -0.743 0.000 1.264 6 I HN 0.579 nan 8.210 nan 0.000 0.438 7 N N 4.553 123.208 118.700 -0.075 0.000 2.602 7 N HA 0.165 4.905 4.740 0.000 0.000 0.238 7 N C 1.338 176.856 175.510 0.013 0.000 1.084 7 N CA -0.114 52.933 53.050 -0.005 0.000 0.952 7 N CB 1.267 39.747 38.487 -0.011 0.000 1.244 7 N HN 0.853 nan 8.380 nan 0.000 0.512 8 G N 1.676 110.530 108.800 0.090 0.000 2.462 8 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 8 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 8 G C 1.425 176.364 174.900 0.066 0.000 1.121 8 G CA 0.565 45.742 45.100 0.129 0.000 0.758 8 G HN 0.610 nan 8.290 nan 0.000 0.559 9 E N 0.598 120.828 120.200 0.050 0.000 2.418 9 E HA -0.097 4.253 4.350 0.000 0.000 0.197 9 E C 1.671 178.281 176.600 0.016 0.000 1.026 9 E CA 0.655 57.073 56.400 0.029 0.000 0.862 9 E CB -0.278 29.439 29.700 0.028 0.000 0.799 9 E HN 0.398 nan 8.360 nan 0.000 0.518 10 Q N 0.418 120.223 119.800 0.008 0.000 2.424 10 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 10 Q C 0.529 176.526 176.000 -0.006 0.000 0.933 10 Q CA 0.074 55.876 55.803 -0.002 0.000 0.929 10 Q CB 0.456 29.187 28.738 -0.011 0.000 1.037 10 Q HN 0.300 nan 8.270 nan 0.000 0.511 11 I N 2.495 123.062 120.570 -0.005 0.000 2.379 11 I HA 0.049 4.219 4.170 0.000 0.000 0.290 11 I C 1.018 177.136 176.117 0.002 0.000 1.063 11 I CA 0.288 61.583 61.300 -0.008 0.000 1.351 11 I CB 0.540 38.534 38.000 -0.010 0.000 1.410 11 I HN -0.018 nan 8.210 nan 0.000 0.505 12 R N 3.819 124.321 120.500 0.004 0.000 2.543 12 R HA 0.239 4.579 4.340 0.000 0.000 0.323 12 R C -0.014 176.294 176.300 0.013 0.000 1.002 12 R CA -0.036 56.069 56.100 0.008 0.000 1.106 12 R CB 0.291 30.596 30.300 0.007 0.000 1.280 12 R HN 0.732 nan 8.270 nan 0.000 0.549 13 S N -1.366 114.345 115.700 0.018 0.000 2.611 13 S HA 0.169 4.639 4.470 0.000 0.000 0.270 13 S C 0.367 174.992 174.600 0.042 0.000 1.131 13 S CA -0.839 57.378 58.200 0.029 0.000 0.826 13 S CB 0.564 63.783 63.200 0.032 0.000 1.095 13 S HN -0.082 nan 8.310 nan 0.000 0.461 14 I N 2.067 122.675 120.570 0.064 0.000 2.361 14 I HA -0.050 4.120 4.170 0.000 0.000 0.251 14 I C 2.493 178.707 176.117 0.162 0.000 1.133 14 I CA 2.367 63.732 61.300 0.107 0.000 1.413 14 I CB -0.631 37.449 38.000 0.134 0.000 1.073 14 I HN 0.911 nan 8.210 nan 0.000 0.424 15 S N 0.075 115.850 115.700 0.125 0.000 2.368 15 S HA -0.206 4.264 4.470 0.000 0.000 0.225 15 S C 1.859 176.524 174.600 0.108 0.000 1.030 15 S CA 1.711 59.986 58.200 0.125 0.000 0.999 15 S CB -0.532 62.708 63.200 0.067 0.000 0.844 15 S HN 0.515 nan 8.310 nan 0.000 0.459 16 D N 1.131 121.568 120.400 0.061 0.000 2.104 16 D HA -0.070 4.570 4.640 0.000 0.000 0.194 16 D C 1.918 178.223 176.300 0.010 0.000 0.994 16 D CA 1.085 55.104 54.000 0.030 0.000 0.830 16 D CB -0.643 40.162 40.800 0.008 0.000 0.959 16 D HN 0.386 nan 8.370 nan 0.000 0.452 17 L N 0.730 121.945 121.223 -0.014 0.000 2.012 17 L HA -0.186 4.154 4.340 0.000 0.000 0.210 17 L C 2.155 178.964 176.870 -0.102 0.000 1.073 17 L CA 1.886 56.660 54.840 -0.110 0.000 0.748 17 L CB -0.686 41.292 42.059 -0.135 0.000 0.891 17 L HN 0.159 nan 8.230 nan 0.000 0.431 18 H N -0.729 118.393 119.070 0.087 0.000 2.389 18 H HA -0.097 4.459 4.556 0.000 0.000 0.299 18 H C 2.209 177.646 175.328 0.181 0.000 1.081 18 H CA 1.754 57.918 56.048 0.193 0.000 1.345 18 H CB 0.076 29.950 29.762 0.187 0.000 1.393 18 H HN 0.559 nan 8.280 nan 0.000 0.520 19 Q N -0.455 119.469 119.800 0.207 0.000 2.172 19 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 19 Q C 2.165 178.190 176.000 0.043 0.000 0.964 19 Q CA 1.513 57.390 55.803 0.123 0.000 0.855 19 Q CB 0.196 28.983 28.738 0.081 0.000 0.918 19 Q HN 0.313 nan 8.270 nan 0.000 0.444 20 T N 1.077 115.631 114.554 0.000 0.000 2.777 20 T HA -0.068 4.282 4.350 0.000 0.000 0.266 20 T C 1.786 176.441 174.700 -0.075 0.000 1.040 20 T CA 0.781 62.846 62.100 -0.059 0.000 1.141 20 T CB -0.117 68.683 68.868 -0.113 0.000 0.868 20 T HN 0.172 nan 8.240 nan 0.000 0.444 21 L N 0.722 121.906 121.223 -0.065 0.000 2.046 21 L HA -0.074 4.267 4.340 0.000 0.000 0.208 21 L C 2.709 179.507 176.870 -0.119 0.000 1.077 21 L CA 1.288 56.086 54.840 -0.070 0.000 0.747 21 L CB -0.461 41.597 42.059 -0.002 0.000 0.896 21 L HN 0.213 nan 8.230 nan 0.000 0.432 22 K N 0.644 120.967 120.400 -0.128 0.000 2.063 22 K HA -0.266 4.054 4.320 0.000 0.000 0.208 22 K C 2.269 178.804 176.600 -0.108 0.000 1.048 22 K CA 1.688 57.855 56.287 -0.199 0.000 0.928 22 K CB 0.003 32.483 32.500 -0.033 0.000 0.713 22 K HN 0.128 nan 8.250 nan 0.000 0.442 23 K N 0.288 120.653 120.400 -0.059 0.000 2.031 23 K HA -0.123 4.197 4.320 0.000 0.000 0.205 23 K C 1.828 178.400 176.600 -0.047 0.000 1.049 23 K CA 1.265 57.526 56.287 -0.044 0.000 0.939 23 K CB 0.082 32.562 32.500 -0.032 0.000 0.717 23 K HN 0.098 nan 8.250 nan 0.000 0.438 24 E N 0.790 120.954 120.200 -0.059 0.000 2.153 24 E HA -0.152 4.199 4.350 0.000 0.000 0.194 24 E C 1.860 178.434 176.600 -0.044 0.000 0.988 24 E CA 0.987 57.353 56.400 -0.057 0.000 0.811 24 E CB 0.035 29.686 29.700 -0.081 0.000 0.746 24 E HN 0.396 nan 8.360 nan 0.000 0.466 25 L N -0.304 120.895 121.223 -0.041 0.000 2.607 25 L HA 0.281 4.621 4.340 0.000 0.000 0.228 25 L C 0.727 177.609 176.870 0.020 0.000 1.123 25 L CA 0.112 54.942 54.840 -0.017 0.000 0.890 25 L CB -0.028 42.030 42.059 -0.001 0.000 1.103 25 L HN -0.074 nan 8.230 nan 0.000 0.468 26 A N 0.980 123.805 122.820 0.008 0.000 2.610 26 A HA -0.195 4.125 4.320 0.000 0.000 0.299 26 A C 0.336 178.027 177.584 0.179 0.000 1.487 26 A CA 0.429 52.505 52.037 0.065 0.000 0.743 26 A CB -2.390 16.654 19.000 0.073 0.000 1.070 26 A HN 0.354 nan 8.150 nan 0.000 0.439 27 L N -0.505 120.695 121.223 -0.038 0.000 2.466 27 L HA 0.418 4.758 4.340 0.000 0.000 0.257 27 L C -1.559 175.051 176.870 -0.433 0.000 1.189 27 L CA -2.124 52.552 54.840 -0.274 0.000 0.813 27 L CB -0.093 41.649 42.059 -0.529 0.000 1.118 27 L HN 0.206 nan 8.230 nan 0.000 0.471 28 P HA -0.016 nan 4.420 nan 0.000 0.269 28 P C 0.174 177.098 177.300 -0.626 0.000 1.215 28 P CA -0.143 62.409 63.100 -0.914 0.000 0.780 28 P CB 0.586 31.370 31.700 -1.526 0.000 0.898 29 E N 1.786 121.748 120.200 -0.397 0.000 2.209 29 E HA -0.224 4.126 4.350 0.000 0.000 0.196 29 E C 1.254 177.771 176.600 -0.137 0.000 0.993 29 E CA 1.563 57.849 56.400 -0.189 0.000 0.819 29 E CB -0.767 28.885 29.700 -0.080 0.000 0.745 29 E HN 0.611 nan 8.360 nan 0.000 0.477 30 Y N -1.826 118.437 120.300 -0.060 0.000 2.546 30 Y HA 0.092 4.642 4.550 0.000 0.000 0.287 30 Y C 0.206 176.091 175.900 -0.024 0.000 1.158 30 Y CA -0.584 57.486 58.100 -0.049 0.000 1.307 30 Y CB -1.450 36.968 38.460 -0.069 0.000 1.036 30 Y HN -0.096 nan 8.280 nan 0.000 0.532 31 Y N 3.206 123.324 120.300 -0.304 0.000 2.996 31 Y HA -0.022 4.528 4.550 0.000 0.000 0.367 31 Y C 1.568 177.443 175.900 -0.042 0.000 1.251 31 Y CA 0.354 58.349 58.100 -0.176 0.000 1.614 31 Y CB 0.604 38.945 38.460 -0.198 0.000 1.123 31 Y HN 0.344 nan 8.280 nan 0.000 0.571 32 G N 3.887 112.391 108.800 -0.494 0.000 2.744 32 G HA2 -0.078 3.882 3.960 0.000 0.000 0.211 32 G HA3 -0.078 3.882 3.960 0.000 0.000 0.211 32 G C 0.186 174.662 174.900 -0.707 0.000 1.143 32 G CA 0.381 45.209 45.100 -0.454 0.000 0.788 32 G HN 0.904 nan 8.290 nan 0.000 0.534 33 E N -0.433 118.921 120.200 -1.410 0.000 2.252 33 E HA -0.241 4.110 4.350 0.000 0.000 0.218 33 E C -0.229 175.657 176.600 -1.190 0.000 1.253 33 E CA 0.714 56.398 56.400 -1.193 0.000 0.705 33 E CB -1.854 27.523 29.700 -0.540 0.000 1.172 33 E HN 0.864 nan 8.360 nan 0.000 0.369 34 N N -1.938 116.242 118.700 -0.868 0.000 2.825 34 N HA 0.369 5.109 4.740 0.000 0.000 0.253 34 N C 0.363 175.865 175.510 -0.013 0.000 1.426 34 N CA -0.947 51.863 53.050 -0.401 0.000 0.851 34 N CB 0.437 38.780 38.487 -0.241 0.000 1.470 34 N HN -0.070 nan 8.380 nan 0.000 0.517 35 L N -0.442 120.851 121.223 0.116 0.000 2.042 35 L HA -0.136 4.204 4.340 0.000 0.000 0.210 35 L C 1.081 178.061 176.870 0.184 0.000 1.076 35 L CA 1.533 56.489 54.840 0.193 0.000 0.749 35 L CB -0.479 41.671 42.059 0.151 0.000 0.893 35 L HN 0.656 nan 8.230 nan 0.000 0.432 36 D N 0.217 120.687 120.400 0.117 0.000 2.117 36 D HA -0.152 4.488 4.640 0.000 0.000 0.198 36 D C 2.227 178.645 176.300 0.197 0.000 0.982 36 D CA 1.516 55.607 54.000 0.151 0.000 0.828 36 D CB 0.077 40.923 40.800 0.077 0.000 0.967 36 D HN 0.342 nan 8.370 nan 0.000 0.464 37 A N 1.209 124.095 122.820 0.110 0.000 1.902 37 A HA -0.158 4.162 4.320 0.000 0.000 0.217 37 A C 2.199 179.967 177.584 0.307 0.000 1.181 37 A CA 0.987 53.104 52.037 0.133 0.000 0.623 37 A CB -0.678 18.251 19.000 -0.118 0.000 0.818 37 A HN 0.221 nan 8.150 nan 0.000 0.443 38 L N -0.804 120.631 121.223 0.353 0.000 2.017 38 L HA -0.138 4.202 4.340 0.000 0.000 0.208 38 L C 2.307 179.284 176.870 0.177 0.000 1.073 38 L CA 2.198 57.244 54.840 0.344 0.000 0.745 38 L CB -0.767 41.488 42.059 0.327 0.000 0.894 38 L HN 0.687 nan 8.230 nan 0.000 0.432 39 W N 0.684 122.018 121.300 0.056 0.000 2.321 39 W HA -0.327 4.334 4.660 0.000 0.000 0.306 39 W C 2.097 178.655 176.519 0.066 0.000 1.217 39 W CA 2.120 59.483 57.345 0.030 0.000 1.257 39 W CB -0.358 29.122 29.460 0.033 0.000 1.145 39 W HN 0.456 nan 8.180 nan 0.000 0.509 40 D N -0.287 120.168 120.400 0.092 0.000 2.117 40 D HA -0.190 4.450 4.640 0.000 0.000 0.197 40 D C 2.214 178.505 176.300 -0.016 0.000 0.987 40 D CA 2.141 56.159 54.000 0.030 0.000 0.829 40 D CB -0.609 40.281 40.800 0.150 0.000 0.961 40 D HN 0.027 nan 8.370 nan 0.000 0.460 41 C N -0.255 119.068 119.300 0.038 0.000 2.450 41 C HA 0.084 4.544 4.460 0.000 0.000 0.279 41 C C 2.747 177.747 174.990 0.015 0.000 1.335 41 C CA 0.019 59.075 59.018 0.063 0.000 1.749 41 C CB -1.051 26.699 27.740 0.016 0.000 1.963 41 C HN 0.434 nan 8.230 nan 0.000 0.501 42 L N 0.820 121.967 121.223 -0.128 0.000 2.109 42 L HA -0.079 4.261 4.340 0.000 0.000 0.207 42 L C 2.811 179.574 176.870 -0.179 0.000 1.086 42 L CA 1.578 56.331 54.840 -0.145 0.000 0.760 42 L CB -0.649 41.241 42.059 -0.282 0.000 0.910 42 L HN 0.307 nan 8.230 nan 0.000 0.437 43 A N -0.460 122.101 122.820 -0.431 0.000 1.970 43 A HA 0.122 4.442 4.320 0.000 0.000 0.216 43 A C 1.546 179.075 177.584 -0.092 0.000 1.170 43 A CA 1.259 53.081 52.037 -0.357 0.000 0.645 43 A CB -0.298 18.373 19.000 -0.548 0.000 0.816 43 A HN 0.394 nan 8.150 nan 0.000 0.447 44 G N -2.968 105.821 108.800 -0.018 0.000 4.855 44 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 44 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 44 G C -0.103 174.941 174.900 0.240 0.000 1.282 44 G CA 0.207 45.360 45.100 0.089 0.000 0.930 44 G HN 0.475 nan 8.290 nan 0.000 0.575 45 W N 0.755 122.004 121.300 -0.085 0.000 5.141 45 W HA 0.024 4.685 4.660 0.000 0.000 0.154 45 W C -0.893 175.524 176.519 -0.170 0.000 1.331 45 W CA 0.098 57.382 57.345 -0.102 0.000 1.763 45 W CB 0.142 29.543 29.460 -0.099 0.000 0.537 45 W HN 0.004 nan 8.180 nan 0.000 1.091 46 V N 3.877 123.679 119.914 -0.187 0.000 2.763 46 V HA -0.003 4.117 4.120 0.000 0.000 0.306 46 V C 0.093 175.760 176.094 -0.711 0.000 1.059 46 V CA 0.978 63.004 62.300 -0.456 0.000 1.138 46 V CB 0.847 32.459 31.823 -0.351 0.000 0.940 46 V HN 0.019 nan 8.190 nan 0.000 0.489 47 E N 2.822 122.630 120.200 -0.653 0.000 2.191 47 E HA 0.462 4.812 4.350 0.000 0.000 0.278 47 E C -1.537 174.708 176.600 -0.591 0.000 0.972 47 E CA -0.471 55.606 56.400 -0.537 0.000 0.804 47 E CB 1.330 30.825 29.700 -0.342 0.000 1.110 47 E HN 0.573 nan 8.360 nan 0.000 0.394 48 Y N 1.598 121.858 120.300 -0.066 0.000 2.453 48 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 48 Y C -1.530 174.348 175.900 -0.036 0.000 1.186 48 Y CA -2.359 55.719 58.100 -0.036 0.000 1.200 48 Y CB 0.148 38.593 38.460 -0.025 0.000 1.247 48 Y HN 0.453 nan 8.280 nan 0.000 0.482 49 P HA 0.355 nan 4.420 nan 0.000 0.274 49 P C -1.532 175.858 177.300 0.150 0.000 1.256 49 P CA -0.373 62.837 63.100 0.182 0.000 0.795 49 P CB 1.333 33.088 31.700 0.092 0.000 1.038 50 L N 0.458 121.811 121.223 0.216 0.000 2.422 50 L HA 0.499 4.839 4.340 0.000 0.000 0.264 50 L C -1.385 175.549 176.870 0.107 0.000 0.984 50 L CA -0.765 54.160 54.840 0.142 0.000 0.819 50 L CB 2.325 44.506 42.059 0.204 0.000 1.330 50 L HN 0.106 nan 8.230 nan 0.000 0.410 51 V N 5.069 125.013 119.914 0.050 0.000 2.448 51 V HA 0.516 4.636 4.120 0.000 0.000 0.295 51 V C -0.785 175.304 176.094 -0.007 0.000 1.025 51 V CA -0.507 61.809 62.300 0.026 0.000 0.859 51 V CB 1.547 33.379 31.823 0.014 0.000 0.988 51 V HN 0.665 nan 8.190 nan 0.000 0.431 52 L N 4.598 125.801 121.223 -0.033 0.000 2.294 52 L HA 0.576 4.916 4.340 0.000 0.000 0.283 52 L C -0.170 176.674 176.870 -0.043 0.000 1.015 52 L CA 0.108 54.880 54.840 -0.113 0.000 0.831 52 L CB 1.294 43.171 42.059 -0.303 0.000 1.217 52 L HN 0.801 nan 8.230 nan 0.000 0.420 53 E N 5.230 125.415 120.200 -0.026 0.000 2.092 53 E HA 0.135 4.486 4.350 0.000 0.000 0.271 53 E C -1.750 174.908 176.600 0.097 0.000 0.919 53 E CA -0.642 55.782 56.400 0.039 0.000 0.760 53 E CB 0.669 30.381 29.700 0.021 0.000 1.106 53 E HN 0.646 nan 8.360 nan 0.000 0.408 54 W N 6.934 128.220 121.300 -0.024 0.000 2.278 54 W HA 0.337 4.997 4.660 0.000 0.000 0.317 54 W C -0.739 175.821 176.519 0.068 0.000 1.030 54 W CA -1.084 56.279 57.345 0.031 0.000 1.334 54 W CB 0.524 30.040 29.460 0.093 0.000 1.215 54 W HN 0.579 nan 8.180 nan 0.000 0.405 55 R N 4.226 124.955 120.500 0.382 0.000 2.500 55 R HA 0.222 4.562 4.340 0.000 0.000 0.277 55 R C 0.458 176.937 176.300 0.298 0.000 1.026 55 R CA -0.639 55.614 56.100 0.255 0.000 1.058 55 R CB 0.705 31.085 30.300 0.133 0.000 1.078 55 R HN 0.288 nan 8.270 nan 0.000 0.509 56 Q N 1.113 121.029 119.800 0.194 0.000 2.435 56 Q HA -0.271 4.069 4.340 0.000 0.000 0.312 56 Q C 0.279 176.392 176.000 0.188 0.000 1.333 56 Q CA 0.599 56.495 55.803 0.156 0.000 0.883 56 Q CB -1.712 27.092 28.738 0.111 0.000 1.170 56 Q HN 0.751 nan 8.270 nan 0.000 0.443 57 F N 1.393 121.357 119.950 0.023 0.000 2.095 57 F HA -0.261 4.266 4.527 0.000 0.000 0.298 57 F C 2.261 178.013 175.800 -0.080 0.000 1.104 57 F CA 2.426 60.328 58.000 -0.164 0.000 1.232 57 F CB 0.135 38.869 39.000 -0.443 0.000 0.987 57 F HN 0.317 nan 8.300 nan 0.000 0.475 58 E N 0.327 120.591 120.200 0.107 0.000 2.070 58 E HA -0.275 4.075 4.350 0.000 0.000 0.197 58 E C 2.168 178.743 176.600 -0.042 0.000 1.004 58 E CA 1.994 58.414 56.400 0.034 0.000 0.805 58 E CB -0.416 29.324 29.700 0.067 0.000 0.744 58 E HN 0.589 nan 8.360 nan 0.000 0.451 59 Q N -0.417 119.377 119.800 -0.009 0.000 2.124 59 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 59 Q C 2.262 178.243 176.000 -0.031 0.000 0.977 59 Q CA 1.714 57.513 55.803 -0.007 0.000 0.850 59 Q CB -0.189 28.561 28.738 0.021 0.000 0.901 59 Q HN 0.431 nan 8.270 nan 0.000 0.429 60 S N 0.365 116.033 115.700 -0.053 0.000 2.447 60 S HA -0.079 4.391 4.470 0.000 0.000 0.233 60 S C 1.635 176.158 174.600 -0.127 0.000 1.006 60 S CA 0.664 58.838 58.200 -0.044 0.000 0.957 60 S CB -0.021 63.247 63.200 0.113 0.000 0.773 60 S HN 0.224 nan 8.310 nan 0.000 0.507 61 K N 1.032 121.293 120.400 -0.231 0.000 2.155 61 K HA -0.003 4.317 4.320 0.000 0.000 0.203 61 K C 2.477 179.037 176.600 -0.067 0.000 1.052 61 K CA 1.141 57.325 56.287 -0.172 0.000 0.948 61 K CB -0.204 32.202 32.500 -0.156 0.000 0.728 61 K HN 0.545 nan 8.250 nan 0.000 0.448 62 Q N 0.302 120.074 119.800 -0.046 0.000 2.135 62 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 62 Q C 1.153 177.148 176.000 -0.008 0.000 0.981 62 Q CA 1.085 56.877 55.803 -0.018 0.000 0.856 62 Q CB 0.056 28.788 28.738 -0.010 0.000 0.902 62 Q HN 0.268 nan 8.270 nan 0.000 0.425 63 L N 0.044 121.263 121.223 -0.007 0.000 3.110 63 L HA 0.177 4.517 4.340 0.000 0.000 0.266 63 L C 0.561 177.437 176.870 0.011 0.000 1.257 63 L CA -0.046 54.797 54.840 0.004 0.000 1.038 63 L CB 0.645 42.708 42.059 0.006 0.000 1.395 63 L HN 0.148 nan 8.230 nan 0.000 0.566 64 T N -5.477 109.082 114.554 0.008 0.000 3.091 64 T HA 0.267 4.617 4.350 0.000 0.000 0.277 64 T C 0.590 175.309 174.700 0.032 0.000 0.996 64 T CA -0.339 61.776 62.100 0.025 0.000 0.897 64 T CB 0.710 69.595 68.868 0.029 0.000 1.109 64 T HN 0.127 nan 8.240 nan 0.000 0.534 65 E N 2.293 122.505 120.200 0.020 0.000 3.132 65 E HA -0.234 4.116 4.350 0.000 0.000 0.362 65 E C -0.033 176.583 176.600 0.027 0.000 1.473 65 E CA 1.408 57.823 56.400 0.024 0.000 1.471 65 E CB -1.574 28.146 29.700 0.033 0.000 1.727 65 E HN 0.469 nan 8.360 nan 0.000 0.509 66 N N 1.589 120.313 118.700 0.041 0.000 2.270 66 N HA 0.117 4.857 4.740 0.000 0.000 0.198 66 N C 1.396 176.953 175.510 0.077 0.000 1.117 66 N CA 0.850 53.931 53.050 0.052 0.000 0.845 66 N CB 0.252 38.770 38.487 0.052 0.000 0.980 66 N HN 0.468 nan 8.380 nan 0.000 0.486 67 G N 1.319 110.167 108.800 0.081 0.000 2.446 67 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 67 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 67 G C 1.637 176.629 174.900 0.153 0.000 1.168 67 G CA 1.053 46.223 45.100 0.117 0.000 0.771 67 G HN 0.367 nan 8.290 nan 0.000 0.551 68 A N 0.803 123.688 122.820 0.108 0.000 1.883 68 A HA -0.073 4.247 4.320 0.000 0.000 0.217 68 A C 2.202 179.910 177.584 0.206 0.000 1.186 68 A CA 2.315 54.438 52.037 0.142 0.000 0.624 68 A CB -0.520 18.298 19.000 -0.303 0.000 0.822 68 A HN 0.414 nan 8.150 nan 0.000 0.444 69 E N 0.090 120.393 120.200 0.173 0.000 2.077 69 E HA -0.106 4.244 4.350 0.000 0.000 0.193 69 E C 2.193 178.912 176.600 0.199 0.000 0.989 69 E CA 1.608 58.147 56.400 0.232 0.000 0.800 69 E CB -0.292 29.503 29.700 0.157 0.000 0.746 69 E HN 0.483 nan 8.360 nan 0.000 0.452 70 S N -0.860 114.949 115.700 0.181 0.000 2.383 70 S HA -0.108 4.362 4.470 0.000 0.000 0.227 70 S C 1.947 176.693 174.600 0.244 0.000 1.026 70 S CA 1.043 59.349 58.200 0.176 0.000 0.981 70 S CB -0.199 63.092 63.200 0.152 0.000 0.818 70 S HN 0.152 nan 8.310 nan 0.000 0.472 71 V N 1.820 121.926 119.914 0.321 0.000 2.358 71 V HA -0.120 4.000 4.120 0.000 0.000 0.246 71 V C 2.231 178.687 176.094 0.603 0.000 1.047 71 V CA 1.484 64.045 62.300 0.435 0.000 1.035 71 V CB -0.582 31.512 31.823 0.451 0.000 0.658 71 V HN 0.391 nan 8.190 nan 0.000 0.452 72 L N 0.203 121.770 121.223 0.573 0.000 2.042 72 L HA -0.247 4.093 4.340 0.000 0.000 0.210 72 L C 2.491 179.577 176.870 0.361 0.000 1.076 72 L CA 2.396 57.519 54.840 0.472 0.000 0.749 72 L CB -0.815 41.301 42.059 0.096 0.000 0.893 72 L HN 0.418 nan 8.230 nan 0.000 0.432 73 Q N -1.079 118.869 119.800 0.247 0.000 2.181 73 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 73 Q C 2.046 178.171 176.000 0.207 0.000 0.980 73 Q CA 2.095 58.005 55.803 0.178 0.000 0.862 73 Q CB -0.041 28.768 28.738 0.120 0.000 0.905 73 Q HN 0.510 nan 8.270 nan 0.000 0.429 74 V N 0.319 120.378 119.914 0.242 0.000 2.358 74 V HA -0.230 3.891 4.120 0.000 0.000 0.246 74 V C 1.869 178.100 176.094 0.228 0.000 1.047 74 V CA 1.681 64.117 62.300 0.227 0.000 1.035 74 V CB -0.660 31.277 31.823 0.190 0.000 0.658 74 V HN 0.343 nan 8.190 nan 0.000 0.452 75 F N 0.460 120.571 119.950 0.268 0.000 2.134 75 F HA -0.136 4.391 4.527 0.000 0.000 0.299 75 F C 2.612 178.521 175.800 0.182 0.000 1.097 75 F CA 1.623 59.760 58.000 0.228 0.000 1.264 75 F CB -0.445 38.691 39.000 0.228 0.000 1.001 75 F HN -0.020 nan 8.300 nan 0.000 0.479 76 R N 0.028 120.727 120.500 0.331 0.000 2.148 76 R HA -0.136 4.204 4.340 0.000 0.000 0.227 76 R C 1.988 178.392 176.300 0.174 0.000 1.103 76 R CA 1.331 57.551 56.100 0.200 0.000 0.983 76 R CB -0.382 29.998 30.300 0.133 0.000 0.874 76 R HN 0.419 nan 8.270 nan 0.000 0.451 77 E N 0.407 120.732 120.200 0.208 0.000 2.072 77 E HA -0.095 4.255 4.350 0.000 0.000 0.190 77 E C 2.058 178.856 176.600 0.331 0.000 0.982 77 E CA 0.885 57.411 56.400 0.209 0.000 0.803 77 E CB -0.021 29.764 29.700 0.142 0.000 0.755 77 E HN 0.311 nan 8.360 nan 0.000 0.453 78 A N 1.865 124.933 122.820 0.413 0.000 1.908 78 A HA -0.258 4.063 4.320 0.000 0.000 0.218 78 A C 2.061 179.700 177.584 0.091 0.000 1.181 78 A CA 1.786 53.961 52.037 0.229 0.000 0.627 78 A CB -0.408 18.603 19.000 0.019 0.000 0.818 78 A HN 0.078 nan 8.150 nan 0.000 0.445 79 K N -0.307 120.158 120.400 0.108 0.000 2.097 79 K HA -0.040 4.280 4.320 0.000 0.000 0.205 79 K C 2.046 178.669 176.600 0.038 0.000 1.050 79 K CA 1.163 57.477 56.287 0.044 0.000 0.938 79 K CB -0.336 32.213 32.500 0.082 0.000 0.718 79 K HN 0.345 nan 8.250 nan 0.000 0.442 80 A N 0.787 123.652 122.820 0.074 0.000 2.070 80 A HA -0.158 4.162 4.320 0.000 0.000 0.220 80 A C 1.769 179.387 177.584 0.057 0.000 1.159 80 A CA 1.699 53.772 52.037 0.059 0.000 0.656 80 A CB -0.341 18.698 19.000 0.065 0.000 0.800 80 A HN 0.437 nan 8.150 nan 0.000 0.453 81 E N -1.575 118.674 120.200 0.081 0.000 2.489 81 E HA 0.266 4.616 4.350 0.000 0.000 0.193 81 E C 1.104 177.713 176.600 0.015 0.000 1.057 81 E CA 0.810 57.257 56.400 0.079 0.000 0.866 81 E CB -0.065 29.738 29.700 0.170 0.000 0.916 81 E HN 0.690 nan 8.360 nan 0.000 0.500 82 G N -1.001 107.784 108.800 -0.025 0.000 2.184 82 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 82 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 82 G C 0.282 175.091 174.900 -0.152 0.000 0.995 82 G CA -0.138 44.925 45.100 -0.062 0.000 0.651 82 G HN 0.249 nan 8.290 nan 0.000 0.511 83 C N 1.665 120.816 119.300 -0.249 0.000 2.648 83 C HA 0.422 4.882 4.460 0.000 0.000 0.419 83 C C 0.865 175.583 174.990 -0.453 0.000 1.352 83 C CA -0.126 58.537 59.018 -0.592 0.000 1.816 83 C CB 0.730 27.966 27.740 -0.840 0.000 2.598 83 C HN 0.472 nan 8.230 nan 0.000 0.598 84 D N 3.258 123.386 120.400 -0.454 0.000 2.498 84 D HA 0.295 4.936 4.640 0.000 0.000 0.229 84 D C -0.242 176.046 176.300 -0.020 0.000 1.188 84 D CA 0.214 54.130 54.000 -0.140 0.000 1.028 84 D CB -0.229 40.558 40.800 -0.023 0.000 1.087 84 D HN 0.440 nan 8.370 nan 0.000 0.510 85 I N 1.928 122.492 120.570 -0.010 0.000 2.406 85 I HA 0.198 4.368 4.170 0.000 0.000 0.290 85 I C 0.251 176.416 176.117 0.079 0.000 0.999 85 I CA -0.617 60.750 61.300 0.111 0.000 1.124 85 I CB 2.174 40.284 38.000 0.183 0.000 1.289 85 I HN -0.044 nan 8.210 nan 0.000 0.441 86 T N 7.046 121.644 114.554 0.074 0.000 2.771 86 T HA 0.594 4.944 4.350 0.000 0.000 0.281 86 T C -0.159 174.562 174.700 0.035 0.000 0.982 86 T CA -0.282 61.844 62.100 0.044 0.000 0.978 86 T CB 0.868 69.755 68.868 0.032 0.000 0.930 86 T HN 0.261 nan 8.240 nan 0.000 0.447 87 I N 4.042 124.627 120.570 0.026 0.000 2.378 87 I HA 0.471 4.641 4.170 0.000 0.000 0.291 87 I C -0.421 175.700 176.117 0.008 0.000 0.992 87 I CA -0.782 60.526 61.300 0.014 0.000 1.154 87 I CB 1.551 39.562 38.000 0.019 0.000 1.315 87 I HN 0.457 nan 8.210 nan 0.000 0.448 88 I N 7.312 127.895 120.570 0.021 0.000 2.355 88 I HA 0.356 4.526 4.170 0.000 0.000 0.288 88 I C -0.650 175.490 176.117 0.038 0.000 0.999 88 I CA -0.390 60.922 61.300 0.021 0.000 1.163 88 I CB 1.247 39.263 38.000 0.026 0.000 1.316 88 I HN 0.317 nan 8.210 nan 0.000 0.454 89 L N 6.780 127.996 121.223 -0.012 0.000 2.296 89 L HA 0.562 4.902 4.340 0.000 0.000 0.286 89 L C 0.059 176.926 176.870 -0.005 0.000 1.023 89 L CA -0.107 54.711 54.840 -0.036 0.000 0.812 89 L CB 1.489 43.430 42.059 -0.196 0.000 1.223 89 L HN 0.663 nan 8.230 nan 0.000 0.421 90 S N 0.000 115.734 115.700 0.056 0.000 2.498 90 S HA 0.000 4.470 4.470 0.000 0.000 0.327 90 S CA 0.000 58.234 58.200 0.057 0.000 1.107 90 S CB 0.000 63.236 63.200 0.060 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517