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 1occ_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.215 113.484 115.700 -0.000 0.000 3.000 2 S HA 0.511 4.981 4.470 -0.000 0.000 0.826 2 S C 0.279 174.879 174.600 -0.001 0.000 0.910 2 S CA 0.891 59.091 58.200 -0.000 0.000 1.391 2 S CB -1.224 61.976 63.200 -0.000 0.000 0.990 2 S HN 3.353 nan 8.310 nan 0.000 0.237 3 G N 1.076 109.876 108.800 -0.001 0.000 2.353 3 G HA2 0.575 4.535 3.960 -0.000 0.000 0.615 3 G HA3 0.575 4.535 3.960 -0.000 0.000 0.615 3 G C 0.133 175.032 174.900 -0.001 0.000 1.280 3 G CA 0.454 45.553 45.100 -0.001 0.000 1.000 3 G HN 2.197 nan 8.290 nan 0.000 0.516 4 G N -3.228 105.571 108.800 -0.001 0.000 2.815 4 G HA2 0.878 4.838 3.960 -0.000 0.000 0.305 4 G HA3 0.878 4.838 3.960 -0.000 0.000 0.305 4 G C 0.736 175.635 174.900 -0.001 0.000 1.277 4 G CA 1.178 46.278 45.100 -0.001 0.000 0.795 4 G HN 2.573 nan 8.290 nan 0.000 0.528 5 G N -2.158 106.641 108.800 -0.002 0.000 2.367 5 G HA2 0.230 4.190 3.960 -0.000 0.000 0.181 5 G HA3 0.230 4.190 3.960 -0.000 0.000 0.181 5 G C 0.407 175.305 174.900 -0.002 0.000 1.000 5 G CA 0.747 45.846 45.100 -0.002 0.000 0.693 5 G HN 2.079 nan 8.290 nan 0.000 0.480 6 V N 0.353 120.265 119.914 -0.003 0.000 2.539 6 V HA 0.853 4.973 4.120 -0.000 0.000 0.292 6 V C -1.387 174.705 176.094 -0.003 0.000 1.045 6 V CA -1.885 60.413 62.300 -0.003 0.000 0.945 6 V CB 0.850 32.671 31.823 -0.003 0.000 0.993 6 V HN 0.084 nan 8.190 nan 0.000 0.464 7 P HA 0.379 nan 4.420 nan 0.000 0.271 7 P C -0.169 177.128 177.300 -0.005 0.000 1.244 7 P CA -0.016 63.082 63.100 -0.005 0.000 0.793 7 P CB 0.339 32.035 31.700 -0.006 0.000 0.984 8 T N -3.477 111.074 114.554 -0.005 0.000 2.930 8 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 8 T C 0.541 175.236 174.700 -0.007 0.000 1.052 8 T CA -0.677 61.420 62.100 -0.005 0.000 1.017 8 T CB 1.308 70.174 68.868 -0.003 0.000 1.137 8 T HN 0.126 nan 8.240 nan 0.000 0.511 9 D N 0.247 120.643 120.400 -0.007 0.000 2.084 9 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 9 D C 1.866 178.160 176.300 -0.009 0.000 0.990 9 D CA 0.959 54.953 54.000 -0.010 0.000 0.826 9 D CB -0.138 40.656 40.800 -0.010 0.000 0.971 9 D HN 0.674 nan 8.370 nan 0.000 0.453 10 E N 0.857 121.054 120.200 -0.006 0.000 2.187 10 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 10 E C 1.699 178.296 176.600 -0.004 0.000 1.004 10 E CA 1.186 57.584 56.400 -0.003 0.000 0.813 10 E CB 0.090 29.790 29.700 -0.000 0.000 0.736 10 E HN 0.674 nan 8.360 nan 0.000 0.468 11 E N -1.287 118.910 120.200 -0.005 0.000 2.447 11 E HA 0.011 4.361 4.350 -0.000 0.000 0.204 11 E C 1.792 178.387 176.600 -0.008 0.000 0.977 11 E CA 0.010 56.407 56.400 -0.005 0.000 0.950 11 E CB 0.084 29.782 29.700 -0.004 0.000 0.975 11 E HN 0.054 nan 8.360 nan 0.000 0.496 12 Q N 0.634 120.428 119.800 -0.010 0.000 2.185 12 Q HA 0.335 4.675 4.340 -0.000 0.000 0.234 12 Q C -0.020 175.970 176.000 -0.018 0.000 0.819 12 Q CA 0.057 55.853 55.803 -0.012 0.000 0.961 12 Q CB 1.055 29.787 28.738 -0.011 0.000 1.140 12 Q HN 0.260 nan 8.270 nan 0.000 0.492 13 A N 0.517 123.326 122.820 -0.020 0.000 2.462 13 A HA 0.403 4.723 4.320 -0.000 0.000 0.243 13 A C 0.131 177.694 177.584 -0.035 0.000 1.076 13 A CA 0.505 52.525 52.037 -0.028 0.000 0.773 13 A CB 0.786 19.768 19.000 -0.029 0.000 1.010 13 A HN 0.252 nan 8.150 nan 0.000 0.493 14 T N 0.509 115.037 114.554 -0.044 0.000 2.626 14 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 14 T C 0.875 175.531 174.700 -0.073 0.000 0.983 14 T CA 1.031 63.100 62.100 -0.051 0.000 1.059 14 T CB 0.425 69.270 68.868 -0.039 0.000 1.396 14 T HN 2.504 nan 8.240 nan 0.000 0.519 15 G N 0.892 109.646 108.800 -0.076 0.000 2.564 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.309 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.309 15 G C 0.892 175.698 174.900 -0.157 0.000 1.320 15 G CA 0.560 45.600 45.100 -0.099 0.000 0.941 15 G HN 1.073 nan 8.290 nan 0.000 0.543 16 L N 0.643 121.754 121.223 -0.187 0.000 2.129 16 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 16 L C 2.611 179.322 176.870 -0.264 0.000 1.087 16 L CA 3.041 57.701 54.840 -0.300 0.000 0.757 16 L CB -0.706 41.163 42.059 -0.316 0.000 0.896 16 L HN 0.827 nan 8.230 nan 0.000 0.434 17 E N -0.578 119.522 120.200 -0.167 0.000 2.038 17 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 17 E C 2.427 178.961 176.600 -0.109 0.000 1.000 17 E CA 1.459 57.788 56.400 -0.119 0.000 0.803 17 E CB -0.178 29.474 29.700 -0.080 0.000 0.750 17 E HN 0.483 nan 8.360 nan 0.000 0.448 18 R N 0.448 120.884 120.500 -0.108 0.000 2.091 18 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 18 R C 2.216 178.452 176.300 -0.107 0.000 1.136 18 R CA 1.935 57.983 56.100 -0.087 0.000 0.959 18 R CB -0.058 30.196 30.300 -0.077 0.000 0.856 18 R HN 0.243 nan 8.270 nan 0.000 0.437 19 E N -0.267 119.806 120.200 -0.211 0.000 2.070 19 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 19 E C 1.933 178.498 176.600 -0.057 0.000 1.004 19 E CA 1.845 58.058 56.400 -0.312 0.000 0.805 19 E CB -0.124 29.127 29.700 -0.748 0.000 0.744 19 E HN 0.390 nan 8.360 nan 0.000 0.451 20 V N -0.722 119.148 119.914 -0.073 0.000 2.809 20 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 20 V C 2.096 178.223 176.094 0.054 0.000 1.080 20 V CA 1.538 63.873 62.300 0.059 0.000 1.102 20 V CB -0.274 31.560 31.823 0.018 0.000 0.705 20 V HN 0.233 nan 8.190 nan 0.000 0.475 21 M N -0.110 119.495 119.600 0.009 0.000 2.077 21 M HA -0.050 4.430 4.480 -0.000 0.000 0.261 21 M C 2.060 178.381 176.300 0.035 0.000 1.070 21 M CA 2.202 57.511 55.300 0.015 0.000 1.125 21 M CB -0.151 32.445 32.600 -0.006 0.000 1.339 21 M HN 0.405 nan 8.290 nan 0.000 0.409 22 L N 0.152 121.401 121.223 0.043 0.000 1.988 22 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 22 L C 2.834 179.758 176.870 0.090 0.000 1.071 22 L CA 1.217 56.094 54.840 0.062 0.000 0.744 22 L CB -1.232 40.869 42.059 0.071 0.000 0.893 22 L HN 0.409 nan 8.230 nan 0.000 0.433 23 A N 0.279 123.187 122.820 0.147 0.000 1.958 23 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 23 A C 2.490 180.133 177.584 0.098 0.000 1.178 23 A CA 2.273 54.403 52.037 0.155 0.000 0.642 23 A CB -0.867 18.287 19.000 0.256 0.000 0.816 23 A HN 0.475 nan 8.150 nan 0.000 0.453 24 A N 0.490 123.364 122.820 0.090 0.000 1.930 24 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 24 A C 2.184 179.796 177.584 0.046 0.000 1.175 24 A CA 1.673 53.749 52.037 0.065 0.000 0.627 24 A CB -0.505 18.529 19.000 0.057 0.000 0.815 24 A HN 0.764 nan 8.150 nan 0.000 0.443 25 R N -0.256 120.269 120.500 0.042 0.000 2.148 25 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 25 R C 1.351 177.668 176.300 0.028 0.000 1.088 25 R CA 1.525 57.643 56.100 0.031 0.000 0.985 25 R CB -0.356 29.959 30.300 0.027 0.000 0.880 25 R HN 0.324 nan 8.270 nan 0.000 0.451 26 K N 0.236 120.655 120.400 0.033 0.000 2.525 26 K HA 0.129 4.449 4.320 -0.000 0.000 0.192 26 K C 0.882 177.493 176.600 0.019 0.000 1.029 26 K CA 0.608 56.909 56.287 0.024 0.000 1.029 26 K CB 0.422 32.937 32.500 0.025 0.000 0.814 26 K HN 0.533 nan 8.250 nan 0.000 0.503 27 G N 0.867 109.681 108.800 0.024 0.000 2.199 27 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 27 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 27 G C -0.074 174.838 174.900 0.020 0.000 0.982 27 G CA 0.075 45.187 45.100 0.020 0.000 0.632 27 G HN 0.364 nan 8.290 nan 0.000 0.529 28 Q N -0.092 119.720 119.800 0.021 0.000 2.212 28 Q HA 0.578 4.918 4.340 -0.000 0.000 0.238 28 Q C -0.547 175.477 176.000 0.039 0.000 0.955 28 Q CA -0.122 55.689 55.803 0.014 0.000 0.906 28 Q CB 1.253 29.983 28.738 -0.013 0.000 1.215 28 Q HN 0.193 nan 8.270 nan 0.000 0.478 29 D N 0.478 120.898 120.400 0.034 0.000 2.468 29 D HA 0.206 4.846 4.640 -0.000 0.000 0.272 29 D C -1.933 174.405 176.300 0.063 0.000 1.221 29 D CA -1.714 52.328 54.000 0.070 0.000 0.860 29 D CB 0.843 41.681 40.800 0.064 0.000 1.190 29 D HN 0.244 nan 8.370 nan 0.000 0.509 30 P HA -0.102 nan 4.420 nan 0.000 0.223 30 P C 0.285 177.417 177.300 -0.280 0.000 1.151 30 P CA 0.659 63.706 63.100 -0.089 0.000 0.787 30 P CB 0.102 31.670 31.700 -0.221 0.000 0.788 31 Y N 0.191 120.580 120.300 0.148 0.000 2.708 31 Y HA 0.240 4.790 4.550 -0.000 0.000 0.287 31 Y C 0.563 176.499 175.900 0.060 0.000 1.145 31 Y CA -0.725 57.434 58.100 0.098 0.000 1.249 31 Y CB -0.904 37.608 38.460 0.086 0.000 1.152 31 Y HN -0.090 nan 8.280 nan 0.000 0.532 32 N N 1.380 120.146 118.700 0.109 0.000 2.678 32 N HA -0.253 4.487 4.740 -0.000 0.000 0.268 32 N C 0.604 176.163 175.510 0.082 0.000 1.010 32 N CA 0.797 53.893 53.050 0.076 0.000 0.784 32 N CB -0.844 37.666 38.487 0.038 0.000 0.905 32 N HN 0.551 nan 8.380 nan 0.000 0.552 33 I N -0.763 119.862 120.570 0.091 0.000 3.462 33 I HA 0.007 4.177 4.170 -0.000 0.000 0.290 33 I C 0.524 176.672 176.117 0.052 0.000 1.236 33 I CA 0.475 61.819 61.300 0.073 0.000 1.418 33 I CB 0.272 38.321 38.000 0.081 0.000 1.102 33 I HN 0.086 nan 8.210 nan 0.000 0.441 34 L N 0.350 121.604 121.223 0.051 0.000 2.334 34 L HA 0.513 4.853 4.340 -0.000 0.000 0.270 34 L C 0.322 177.212 176.870 0.033 0.000 1.018 34 L CA -0.622 54.241 54.840 0.038 0.000 0.811 34 L CB 1.059 43.140 42.059 0.037 0.000 1.271 34 L HN -0.111 nan 8.230 nan 0.000 0.443 35 A N 2.215 125.051 122.820 0.026 0.000 2.354 35 A HA 0.631 4.951 4.320 -0.000 0.000 0.281 35 A C -2.235 175.363 177.584 0.023 0.000 1.174 35 A CA -1.066 50.984 52.037 0.022 0.000 0.828 35 A CB -0.727 18.283 19.000 0.017 0.000 1.099 35 A HN 0.538 nan 8.150 nan 0.000 0.516 36 P HA 0.130 nan 4.420 nan 0.000 0.267 36 P C -0.640 176.678 177.300 0.029 0.000 1.205 36 P CA 0.042 63.160 63.100 0.031 0.000 0.765 36 P CB 0.546 32.269 31.700 0.038 0.000 0.828 37 K N 2.181 122.596 120.400 0.025 0.000 2.234 37 K HA 0.578 4.898 4.320 -0.000 0.000 0.282 37 K C 0.103 176.716 176.600 0.021 0.000 1.039 37 K CA -0.623 55.676 56.287 0.020 0.000 0.928 37 K CB 0.685 33.194 32.500 0.014 0.000 1.039 37 K HN 0.387 nan 8.250 nan 0.000 0.470 38 A N 2.766 125.597 122.820 0.019 0.000 2.425 38 A HA 0.307 4.627 4.320 -0.000 0.000 0.242 38 A C 0.684 178.265 177.584 -0.005 0.000 1.077 38 A CA -0.084 51.960 52.037 0.012 0.000 0.781 38 A CB -0.087 18.920 19.000 0.012 0.000 1.020 38 A HN 0.883 nan 8.150 nan 0.000 0.494 39 T N -1.527 113.013 114.554 -0.023 0.000 2.892 39 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 39 T C 1.391 176.069 174.700 -0.037 0.000 1.004 39 T CA 0.215 62.298 62.100 -0.029 0.000 0.950 39 T CB 0.480 69.325 68.868 -0.037 0.000 1.309 39 T HN 1.215 nan 8.240 nan 0.000 0.592 40 S N -0.983 114.697 115.700 -0.034 0.000 2.481 40 S HA 0.210 4.680 4.470 -0.000 0.000 0.231 40 S C 2.055 176.635 174.600 -0.034 0.000 0.996 40 S CA 0.707 58.890 58.200 -0.029 0.000 0.942 40 S CB -1.346 61.839 63.200 -0.025 0.000 0.768 40 S HN 2.124 nan 8.310 nan 0.000 0.520 41 G N 1.493 110.259 108.800 -0.057 0.000 2.168 41 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 41 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 41 G C 0.324 175.261 174.900 0.061 0.000 0.977 41 G CA 0.730 45.793 45.100 -0.062 0.000 0.659 41 G HN 1.204 nan 8.290 nan 0.000 0.533 42 T N -2.312 112.242 114.554 -0.000 0.000 2.766 42 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 42 T C 1.381 175.878 174.700 -0.338 0.000 1.024 42 T CA 0.629 62.697 62.100 -0.054 0.000 1.018 42 T CB 1.410 70.235 68.868 -0.072 0.000 1.002 42 T HN 0.315 nan 8.240 nan 0.000 0.532 43 K N 0.581 120.565 120.400 -0.693 0.000 2.160 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 43 K C 2.157 178.523 176.600 -0.389 0.000 1.047 43 K CA 1.746 57.463 56.287 -0.949 0.000 0.930 43 K CB -0.046 32.109 32.500 -0.575 0.000 0.720 43 K HN 0.806 nan 8.250 nan 0.000 0.450 44 E N -0.583 119.477 120.200 -0.234 0.000 2.318 44 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 44 E C 0.033 176.578 176.600 -0.093 0.000 0.998 44 E CA 0.628 56.952 56.400 -0.127 0.000 0.859 44 E CB 0.202 29.848 29.700 -0.090 0.000 0.812 44 E HN 0.134 nan 8.360 nan 0.000 0.492 45 D N 2.096 122.436 120.400 -0.099 0.000 2.886 45 D HA 0.217 4.857 4.640 -0.000 0.000 0.355 45 D C -2.511 173.751 176.300 -0.062 0.000 1.274 45 D CA -2.463 51.499 54.000 -0.063 0.000 0.836 45 D CB 0.816 41.586 40.800 -0.050 0.000 1.109 45 D HN -0.028 nan 8.370 nan 0.000 0.488 46 P HA 0.062 nan 4.420 nan 0.000 0.272 46 P C -0.084 177.182 177.300 -0.058 0.000 1.223 46 P CA -0.390 62.687 63.100 -0.038 0.000 0.784 46 P CB 0.953 32.666 31.700 0.022 0.000 0.923 47 N N 1.774 120.387 118.700 -0.146 0.000 2.475 47 N HA 0.126 4.866 4.740 -0.000 0.000 0.267 47 N C -0.128 175.412 175.510 0.051 0.000 1.169 47 N CA -0.048 52.952 53.050 -0.084 0.000 0.947 47 N CB 0.352 38.717 38.487 -0.204 0.000 1.061 47 N HN 0.368 nan 8.380 nan 0.000 0.466 48 L N 2.893 124.155 121.223 0.065 0.000 2.261 48 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 48 L C -0.076 176.858 176.870 0.106 0.000 1.059 48 L CA -0.692 54.199 54.840 0.085 0.000 0.816 48 L CB 0.960 43.050 42.059 0.052 0.000 1.191 48 L HN 0.105 nan 8.230 nan 0.000 0.431 49 V N 5.902 125.897 119.914 0.134 0.000 2.339 49 V HA 0.221 4.341 4.120 -0.000 0.000 0.261 49 V C -1.975 174.172 176.094 0.088 0.000 1.058 49 V CA -1.593 60.775 62.300 0.114 0.000 0.897 49 V CB 0.743 32.639 31.823 0.122 0.000 1.052 49 V HN 0.561 nan 8.190 nan 0.000 0.480 50 P HA 0.283 nan 4.420 nan 0.000 0.272 50 P C -0.347 177.004 177.300 0.085 0.000 1.223 50 P CA 0.182 63.340 63.100 0.098 0.000 0.784 50 P CB 0.840 32.619 31.700 0.131 0.000 0.923 51 S N 1.258 117.014 115.700 0.094 0.000 2.547 51 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 51 S C -0.058 174.571 174.600 0.048 0.000 1.150 51 S CA -0.609 57.614 58.200 0.038 0.000 0.850 51 S CB 0.590 63.819 63.200 0.048 0.000 1.118 51 S HN 0.393 nan 8.310 nan 0.000 0.461 52 I N 2.813 123.359 120.570 -0.041 0.000 3.875 52 I HA 0.204 4.374 4.170 -0.000 0.000 0.329 52 I C 0.040 176.164 176.117 0.011 0.000 1.295 52 I CA 0.657 61.944 61.300 -0.021 0.000 1.129 52 I CB -0.307 37.605 38.000 -0.147 0.000 1.008 52 I HN 0.740 nan 8.210 nan 0.000 0.413 53 T N -0.637 113.931 114.554 0.022 0.000 2.565 53 T HA 0.225 4.575 4.350 -0.000 0.000 0.253 53 T C 0.358 175.083 174.700 0.042 0.000 0.868 53 T CA -0.550 61.567 62.100 0.028 0.000 1.213 53 T CB 0.363 69.244 68.868 0.022 0.000 1.518 53 T HN 0.118 nan 8.240 nan 0.000 0.474 54 N N 1.446 120.172 118.700 0.043 0.000 2.282 54 N HA 0.185 4.925 4.740 -0.000 0.000 0.240 54 N C -0.563 175.001 175.510 0.090 0.000 1.182 54 N CA -0.513 52.577 53.050 0.067 0.000 0.874 54 N CB 0.432 38.957 38.487 0.063 0.000 1.126 54 N HN 0.821 nan 8.380 nan 0.000 0.516 55 K N -0.808 119.627 120.400 0.058 0.000 2.589 55 K HA 0.446 4.766 4.320 -0.000 0.000 0.265 55 K C -1.668 175.046 176.600 0.189 0.000 0.935 55 K CA -0.819 55.484 56.287 0.027 0.000 0.850 55 K CB 2.097 34.473 32.500 -0.207 0.000 1.372 55 K HN -0.007 nan 8.250 nan 0.000 0.420 56 R N 2.984 123.624 120.500 0.234 0.000 2.626 56 R HA 0.423 4.763 4.340 -0.000 0.000 0.274 56 R C -1.048 175.246 176.300 -0.010 0.000 1.031 56 R CA -0.773 55.428 56.100 0.168 0.000 0.898 56 R CB 1.548 31.874 30.300 0.044 0.000 1.222 56 R HN 0.760 nan 8.270 nan 0.000 0.455 57 I N 4.033 124.405 120.570 -0.329 0.000 2.471 57 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 57 I C -0.058 175.822 176.117 -0.396 0.000 1.079 57 I CA -0.388 60.561 61.300 -0.585 0.000 1.398 57 I CB 1.238 38.764 38.000 -0.791 0.000 1.403 57 I HN 0.202 nan 8.210 nan 0.000 0.530 58 V N 5.390 124.936 119.914 -0.613 0.000 2.483 58 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 58 V C 0.526 176.108 176.094 -0.853 0.000 1.035 58 V CA -0.482 61.344 62.300 -0.790 0.000 0.896 58 V CB 1.777 32.874 31.823 -1.209 0.000 0.986 58 V HN 0.909 nan 8.190 nan 0.000 0.447 59 G N 2.030 110.406 108.800 -0.706 0.000 2.478 59 G HA2 0.490 4.450 3.960 -0.000 0.000 0.317 59 G HA3 0.490 4.450 3.960 -0.000 0.000 0.317 59 G C -1.021 173.415 174.900 -0.773 0.000 1.259 59 G CA -0.319 44.117 45.100 -1.106 0.000 0.933 59 G HN 0.788 nan 8.290 nan 0.000 0.478 60 C N 4.645 123.567 119.300 -0.630 0.000 2.281 60 C HA 0.527 4.987 4.460 -0.000 0.000 0.323 60 C C 0.444 175.291 174.990 -0.239 0.000 1.270 60 C CA -0.852 57.996 59.018 -0.283 0.000 1.559 60 C CB -0.927 26.804 27.740 -0.015 0.000 2.239 60 C HN 0.614 nan 8.230 nan 0.000 0.488 61 I N 7.591 128.055 120.570 -0.175 0.000 2.227 61 I HA 0.109 4.279 4.170 -0.000 0.000 0.297 61 I C 1.518 177.602 176.117 -0.056 0.000 1.173 61 I CA -0.291 60.933 61.300 -0.127 0.000 1.356 61 I CB 0.011 37.950 38.000 -0.102 0.000 1.485 61 I HN 0.794 nan 8.210 nan 0.000 0.604 62 C N 2.882 122.156 119.300 -0.044 0.000 2.336 62 C HA -0.194 4.266 4.460 -0.000 0.000 0.275 62 C C 1.351 176.336 174.990 -0.008 0.000 1.175 62 C CA 0.962 59.974 59.018 -0.010 0.000 1.771 62 C CB -0.907 26.827 27.740 -0.010 0.000 2.030 62 C HN 0.599 nan 8.230 nan 0.000 0.442 63 E N -0.310 119.881 120.200 -0.015 0.000 2.195 63 E HA 0.137 4.487 4.350 -0.000 0.000 0.271 63 E C 0.563 177.155 176.600 -0.014 0.000 0.923 63 E CA -0.302 56.091 56.400 -0.011 0.000 0.790 63 E CB 1.223 30.917 29.700 -0.009 0.000 1.155 63 E HN 0.377 nan 8.360 nan 0.000 0.402 64 E N 2.063 122.257 120.200 -0.010 0.000 2.132 64 E HA -0.301 4.049 4.350 -0.000 0.000 0.218 64 E C 0.406 176.999 176.600 -0.012 0.000 1.058 64 E CA 1.919 58.313 56.400 -0.010 0.000 0.882 64 E CB 0.167 29.863 29.700 -0.006 0.000 0.774 64 E HN 0.408 nan 8.360 nan 0.000 0.467 65 D N 0.245 120.639 120.400 -0.009 0.000 2.340 65 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 65 D C -0.209 176.085 176.300 -0.010 0.000 1.039 65 D CA 0.011 54.007 54.000 -0.008 0.000 0.866 65 D CB -0.430 40.367 40.800 -0.005 0.000 0.913 65 D HN 0.209 nan 8.370 nan 0.000 0.523 66 N N 0.091 118.782 118.700 -0.016 0.000 2.356 66 N HA -0.055 4.685 4.740 -0.000 0.000 0.252 66 N C 1.145 176.644 175.510 -0.018 0.000 1.241 66 N CA 0.221 53.260 53.050 -0.019 0.000 0.861 66 N CB 0.741 39.209 38.487 -0.031 0.000 1.075 66 N HN 0.014 nan 8.380 nan 0.000 0.461 67 S N -0.155 115.539 115.700 -0.010 0.000 2.535 67 S HA 0.027 4.497 4.470 -0.000 0.000 0.214 67 S C 0.387 174.989 174.600 0.003 0.000 0.980 67 S CA -0.127 58.072 58.200 -0.000 0.000 0.907 67 S CB 0.398 63.602 63.200 0.007 0.000 0.790 67 S HN 0.429 nan 8.310 nan 0.000 0.510 68 T N 2.676 117.223 114.554 -0.011 0.000 2.772 68 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 68 T C -0.528 174.123 174.700 -0.082 0.000 0.994 68 T CA -0.517 61.575 62.100 -0.013 0.000 0.951 68 T CB 1.703 70.571 68.868 -0.000 0.000 0.933 68 T HN 0.051 nan 8.240 nan 0.000 0.447 69 V N 4.948 124.782 119.914 -0.134 0.000 2.461 69 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 69 V C 0.340 176.088 176.094 -0.577 0.000 1.047 69 V CA -0.878 61.165 62.300 -0.428 0.000 0.955 69 V CB 0.813 32.249 31.823 -0.646 0.000 0.988 69 V HN 0.742 nan 8.190 nan 0.000 0.471 70 I N 4.517 124.797 120.570 -0.483 0.000 2.337 70 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 70 I C -0.301 175.573 176.117 -0.405 0.000 1.046 70 I CA -0.150 60.990 61.300 -0.267 0.000 1.324 70 I CB 0.613 38.585 38.000 -0.047 0.000 1.409 70 I HN 0.661 nan 8.210 nan 0.000 0.494 71 W N 8.374 129.670 121.300 -0.006 0.000 2.496 71 W HA 0.609 5.269 4.660 -0.000 0.000 0.327 71 W C -0.275 176.236 176.519 -0.014 0.000 1.086 71 W CA -0.492 56.758 57.345 -0.158 0.000 1.222 71 W CB 1.209 30.551 29.460 -0.197 0.000 1.304 71 W HN 0.359 nan 8.180 nan 0.000 0.547 72 F N -0.645 119.307 119.950 0.003 0.000 2.746 72 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 72 F C -1.492 174.240 175.800 -0.112 0.000 1.135 72 F CA -2.492 55.482 58.000 -0.045 0.000 0.954 72 F CB 0.370 39.375 39.000 0.007 0.000 1.276 72 F HN 0.294 nan 8.300 nan 0.000 0.440 73 W N 3.710 125.104 121.300 0.157 0.000 2.266 73 W HA 0.547 5.207 4.660 -0.000 0.000 0.317 73 W C -0.433 176.089 176.519 0.005 0.000 1.310 73 W CA -0.540 56.775 57.345 -0.050 0.000 1.207 73 W CB 1.160 30.523 29.460 -0.162 0.000 1.199 73 W HN 0.520 nan 8.180 nan 0.000 0.544 74 L N 5.795 127.118 121.223 0.166 0.000 2.265 74 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 74 L C 0.085 176.988 176.870 0.056 0.000 1.033 74 L CA -0.539 54.409 54.840 0.181 0.000 0.814 74 L CB 0.283 42.422 42.059 0.134 0.000 1.203 74 L HN 0.450 nan 8.230 nan 0.000 0.423 75 H N 3.759 122.953 119.070 0.206 0.000 2.508 75 H HA 0.210 4.766 4.556 -0.000 0.000 0.344 75 H C -0.489 174.904 175.328 0.108 0.000 1.192 75 H CA -0.688 55.440 56.048 0.133 0.000 1.290 75 H CB 1.792 31.609 29.762 0.092 0.000 1.571 75 H HN 0.442 nan 8.280 nan 0.000 0.555 76 K N 0.863 121.398 120.400 0.225 0.000 2.412 76 K HA 0.262 4.582 4.320 -0.000 0.000 0.281 76 K C 0.235 176.910 176.600 0.125 0.000 1.027 76 K CA 0.636 57.008 56.287 0.141 0.000 0.989 76 K CB 0.115 32.676 32.500 0.103 0.000 0.935 76 K HN 0.930 nan 8.250 nan 0.000 0.475 77 G N 2.972 111.834 108.800 0.105 0.000 2.240 77 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.199 77 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.199 77 G C -1.290 173.663 174.900 0.088 0.000 1.342 77 G CA -0.814 44.337 45.100 0.084 0.000 1.145 77 G HN 0.541 nan 8.290 nan 0.000 0.477 78 E N 0.738 120.986 120.200 0.081 0.000 2.404 78 E HA 0.478 4.828 4.350 -0.000 0.000 0.261 78 E C 0.978 177.648 176.600 0.117 0.000 1.074 78 E CA 0.404 56.854 56.400 0.083 0.000 0.917 78 E CB 1.138 30.880 29.700 0.070 0.000 0.965 78 E HN 1.022 nan 8.360 nan 0.000 0.433 79 A N 2.879 125.774 122.820 0.124 0.000 2.520 79 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 79 A C 0.212 177.911 177.584 0.192 0.000 1.065 79 A CA 0.420 52.561 52.037 0.174 0.000 0.764 79 A CB 0.217 19.328 19.000 0.185 0.000 1.002 79 A HN 0.531 nan 8.150 nan 0.000 0.502 80 Q N 0.234 120.159 119.800 0.209 0.000 2.378 80 Q HA 0.645 4.985 4.340 -0.000 0.000 0.276 80 Q C -0.894 175.153 176.000 0.079 0.000 1.083 80 Q CA -0.788 55.102 55.803 0.143 0.000 0.856 80 Q CB 2.095 30.942 28.738 0.182 0.000 1.383 80 Q HN 0.771 nan 8.270 nan 0.000 0.458 81 R N -0.116 120.331 120.500 -0.089 0.000 2.621 81 R HA 0.389 4.729 4.340 -0.000 0.000 0.292 81 R C -0.876 175.241 176.300 -0.305 0.000 0.969 81 R CA -0.729 55.257 56.100 -0.190 0.000 0.887 81 R CB 1.715 31.809 30.300 -0.343 0.000 1.180 81 R HN 0.688 nan 8.270 nan 0.000 0.450 82 C N 4.429 123.658 119.300 -0.119 0.000 2.523 82 C HA 0.067 4.527 4.460 -0.000 0.000 0.406 82 C C -0.979 173.853 174.990 -0.262 0.000 1.449 82 C CA -1.196 57.688 59.018 -0.223 0.000 1.588 82 C CB 0.037 27.890 27.740 0.188 0.000 2.514 82 C HN 0.688 nan 8.230 nan 0.000 0.606 83 P HA -0.105 nan 4.420 nan 0.000 0.219 83 P C 1.474 178.716 177.300 -0.097 0.000 1.146 83 P CA 2.164 65.147 63.100 -0.195 0.000 0.808 83 P CB 0.020 31.619 31.700 -0.167 0.000 0.779 84 S N -2.022 113.640 115.700 -0.063 0.000 2.503 84 S HA -0.001 4.469 4.470 -0.000 0.000 0.215 84 S C 1.457 176.041 174.600 -0.026 0.000 1.003 84 S CA 0.591 58.772 58.200 -0.032 0.000 0.910 84 S CB -1.060 62.131 63.200 -0.015 0.000 0.790 84 S HN 0.342 nan 8.310 nan 0.000 0.514 85 C N -0.942 118.341 119.300 -0.027 0.000 3.489 85 C HA 0.786 5.246 4.460 -0.000 0.000 0.264 85 C C 1.568 176.534 174.990 -0.040 0.000 2.026 85 C CA -0.569 58.437 59.018 -0.020 0.000 1.705 85 C CB -0.456 27.285 27.740 0.001 0.000 3.389 85 C HN 0.891 nan 8.230 nan 0.000 0.459 86 G N 1.793 110.543 108.800 -0.084 0.000 2.595 86 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.297 86 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.297 86 G C 0.237 175.026 174.900 -0.186 0.000 1.181 86 G CA 1.007 46.010 45.100 -0.162 0.000 0.963 86 G HN 1.950 nan 8.290 nan 0.000 0.541 87 T N 0.972 115.428 114.554 -0.163 0.000 0.646 87 T HA -0.104 4.246 4.350 -0.000 0.000 0.762 87 T C -0.002 174.527 174.700 -0.286 0.000 0.991 87 T CA 1.622 63.638 62.100 -0.141 0.000 4.018 87 T CB -0.835 68.017 68.868 -0.026 0.000 2.269 87 T HN 1.107 nan 8.240 nan 0.000 0.391 88 H N 1.455 120.404 119.070 -0.202 0.000 2.525 88 H HA 0.607 5.163 4.556 -0.000 0.000 0.339 88 H C -0.182 174.915 175.328 -0.386 0.000 1.109 88 H CA -0.028 55.930 56.048 -0.149 0.000 1.352 88 H CB 0.507 30.223 29.762 -0.077 0.000 1.461 88 H HN 0.600 nan 8.280 nan 0.000 0.533 89 Y N 0.571 120.978 120.300 0.179 0.000 2.442 89 Y HA 0.337 4.887 4.550 -0.000 0.000 0.344 89 Y C -0.161 175.829 175.900 0.150 0.000 0.976 89 Y CA -0.965 57.228 58.100 0.155 0.000 1.040 89 Y CB 2.001 40.573 38.460 0.187 0.000 1.228 89 Y HN 0.498 nan 8.280 nan 0.000 0.451 90 K N 2.877 123.423 120.400 0.243 0.000 2.443 90 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 90 K C -1.706 174.988 176.600 0.156 0.000 0.933 90 K CA -0.791 55.603 56.287 0.178 0.000 0.792 90 K CB 1.495 34.065 32.500 0.118 0.000 1.185 90 K HN 0.619 nan 8.250 nan 0.000 0.425 91 L N 3.648 124.958 121.223 0.146 0.000 2.473 91 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 91 L C -0.997 175.929 176.870 0.093 0.000 1.215 91 L CA 0.274 55.186 54.840 0.119 0.000 0.823 91 L CB 1.339 43.469 42.059 0.118 0.000 1.099 91 L HN 0.490 nan 8.230 nan 0.000 0.483 92 V N 3.769 123.733 119.914 0.082 0.000 2.969 92 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 92 V C -2.417 173.717 176.094 0.067 0.000 1.192 92 V CA -1.185 61.154 62.300 0.066 0.000 0.962 92 V CB 2.434 34.292 31.823 0.058 0.000 1.045 92 V HN 0.760 nan 8.190 nan 0.000 0.428 93 P HA 0.119 nan 4.420 nan 0.000 0.271 93 P C -0.980 176.363 177.300 0.071 0.000 1.216 93 P CA 0.020 63.157 63.100 0.062 0.000 0.771 93 P CB 0.399 32.122 31.700 0.038 0.000 0.864 94 H N 2.657 121.717 119.070 -0.018 0.000 2.864 94 H HA 0.046 4.602 4.556 -0.000 0.000 0.281 94 H C 1.235 176.530 175.328 -0.055 0.000 1.093 94 H CA -0.049 55.974 56.048 -0.042 0.000 1.453 94 H CB 0.681 30.411 29.762 -0.053 0.000 1.462 94 H HN 0.255 nan 8.280 nan 0.000 0.480 95 Q N 4.168 123.751 119.800 -0.361 0.000 1.596 95 Q HA -0.042 4.298 4.340 -0.000 0.000 0.476 95 Q C 0.100 175.865 176.000 -0.390 0.000 0.959 95 Q CA 0.373 55.995 55.803 -0.302 0.000 0.901 95 Q CB -0.761 27.836 28.738 -0.235 0.000 0.932 95 Q HN 0.570 nan 8.270 nan 0.000 0.389 96 L N 1.002 121.947 121.223 -0.463 0.000 2.562 96 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 96 L C -0.986 175.623 176.870 -0.436 0.000 1.167 96 L CA 0.350 54.929 54.840 -0.436 0.000 0.917 96 L CB -0.298 41.524 42.059 -0.395 0.000 1.187 96 L HN 0.490 nan 8.230 nan 0.000 0.482 97 A N 4.745 127.406 122.820 -0.265 0.000 2.547 97 A HA 0.658 4.978 4.320 -0.000 0.000 0.279 97 A C -1.248 176.392 177.584 0.094 0.000 1.088 97 A CA -0.693 51.337 52.037 -0.012 0.000 0.796 97 A CB 0.328 19.407 19.000 0.131 0.000 1.308 97 A HN 0.874 nan 8.150 nan 0.000 0.415 98 H N 0.000 119.195 119.070 0.209 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.148 56.048 0.166 0.000 1.023 98 H CB 0.000 29.841 29.762 0.132 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496