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 1ocz_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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 S N -1.225 114.476 115.700 0.001 0.000 3.688 2 S HA 0.228 4.698 4.470 -0.000 0.000 0.729 2 S C 0.494 175.095 174.600 0.001 0.000 0.940 2 S CA 1.637 59.837 58.200 0.001 0.000 1.261 2 S CB -1.035 62.166 63.200 0.001 0.000 1.528 2 S HN 2.517 nan 8.310 nan 0.000 0.497 3 G N 2.998 111.798 108.800 0.000 0.000 3.356 3 G HA2 0.754 4.714 3.960 -0.000 0.000 0.178 3 G HA3 0.754 4.714 3.960 -0.000 0.000 0.178 3 G C 0.729 175.629 174.900 0.000 0.000 1.175 3 G CA 0.175 45.275 45.100 0.000 0.000 0.840 3 G HN 1.589 nan 8.290 nan 0.000 0.658 4 G N -2.539 106.261 108.800 0.000 0.000 3.193 4 G HA2 0.483 4.443 3.960 -0.000 0.000 0.183 4 G HA3 0.483 4.443 3.960 -0.000 0.000 0.183 4 G C 0.778 175.678 174.900 -0.000 0.000 1.254 4 G CA 1.211 46.311 45.100 -0.000 0.000 0.898 4 G HN 2.116 nan 8.290 nan 0.000 0.816 5 G N -0.408 108.392 108.800 -0.000 0.000 2.151 5 G HA2 0.144 4.104 3.960 -0.000 0.000 0.140 5 G HA3 0.144 4.104 3.960 -0.000 0.000 0.140 5 G C 0.206 175.105 174.900 -0.001 0.000 1.020 5 G CA 0.381 45.480 45.100 -0.001 0.000 0.688 5 G HN 1.631 nan 8.290 nan 0.000 0.500 6 V N -0.364 119.550 119.914 -0.001 0.000 2.481 6 V HA 0.848 4.968 4.120 -0.000 0.000 0.286 6 V C -1.438 174.655 176.094 -0.001 0.000 1.042 6 V CA -2.026 60.273 62.300 -0.001 0.000 0.928 6 V CB 0.898 32.721 31.823 -0.001 0.000 0.986 6 V HN 0.081 nan 8.190 nan 0.000 0.462 7 P HA 0.287 nan 4.420 nan 0.000 0.267 7 P C -0.052 177.248 177.300 -0.001 0.000 1.200 7 P CA 0.141 63.240 63.100 -0.001 0.000 0.772 7 P CB 0.338 32.037 31.700 -0.002 0.000 0.855 8 T N -2.300 112.254 114.554 -0.001 0.000 2.944 8 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 8 T C 0.730 175.430 174.700 -0.000 0.000 1.010 8 T CA -0.684 61.416 62.100 -0.000 0.000 1.025 8 T CB 1.129 69.998 68.868 0.001 0.000 1.079 8 T HN 0.199 nan 8.240 nan 0.000 0.516 9 D N 0.131 120.531 120.400 -0.000 0.000 2.117 9 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 9 D C 1.791 178.092 176.300 0.001 0.000 0.982 9 D CA 0.857 54.857 54.000 -0.001 0.000 0.828 9 D CB -0.023 40.777 40.800 0.000 0.000 0.967 9 D HN 0.668 nan 8.370 nan 0.000 0.464 10 E N 0.850 121.052 120.200 0.002 0.000 2.396 10 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 10 E C 1.342 177.943 176.600 0.002 0.000 1.023 10 E CA 0.756 57.159 56.400 0.004 0.000 0.857 10 E CB 0.174 29.877 29.700 0.005 0.000 0.775 10 E HN 0.650 nan 8.360 nan 0.000 0.525 11 E N -1.815 118.386 120.200 0.001 0.000 2.606 11 E HA 0.076 4.426 4.350 -0.000 0.000 0.224 11 E C 1.547 178.146 176.600 -0.002 0.000 0.930 11 E CA -0.177 56.222 56.400 -0.000 0.000 1.125 11 E CB 0.191 29.891 29.700 0.000 0.000 1.123 11 E HN -0.020 nan 8.360 nan 0.000 0.522 12 Q N 0.499 120.298 119.800 -0.003 0.000 2.143 12 Q HA 0.347 4.687 4.340 -0.000 0.000 0.242 12 Q C -0.025 175.971 176.000 -0.006 0.000 0.790 12 Q CA 0.125 55.925 55.803 -0.004 0.000 0.954 12 Q CB 1.398 30.133 28.738 -0.004 0.000 1.155 12 Q HN 0.252 nan 8.270 nan 0.000 0.474 13 A N 0.822 123.639 122.820 -0.006 0.000 2.511 13 A HA 0.344 4.664 4.320 -0.000 0.000 0.242 13 A C 0.210 177.788 177.584 -0.011 0.000 1.069 13 A CA 0.671 52.703 52.037 -0.009 0.000 0.763 13 A CB 0.683 19.679 19.000 -0.006 0.000 1.001 13 A HN 0.217 nan 8.150 nan 0.000 0.498 14 T N 0.837 115.382 114.554 -0.016 0.000 2.633 14 T HA 0.664 5.014 4.350 -0.000 0.000 0.262 14 T C 1.021 175.705 174.700 -0.027 0.000 0.920 14 T CA 1.037 63.126 62.100 -0.019 0.000 1.062 14 T CB 0.265 69.123 68.868 -0.018 0.000 1.390 14 T HN 2.460 nan 8.240 nan 0.000 0.549 15 G N 0.880 109.661 108.800 -0.030 0.000 2.549 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.338 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.338 15 G C 0.916 175.780 174.900 -0.060 0.000 1.342 15 G CA 0.649 45.723 45.100 -0.043 0.000 0.935 15 G HN 1.021 nan 8.290 nan 0.000 0.534 16 L N 0.676 121.841 121.223 -0.097 0.000 2.127 16 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 16 L C 2.681 179.469 176.870 -0.137 0.000 1.089 16 L CA 3.033 57.768 54.840 -0.174 0.000 0.757 16 L CB -0.788 41.114 42.059 -0.261 0.000 0.899 16 L HN 0.839 nan 8.230 nan 0.000 0.434 17 E N -0.618 119.529 120.200 -0.088 0.000 2.058 17 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 17 E C 2.429 179.011 176.600 -0.030 0.000 0.997 17 E CA 1.530 57.897 56.400 -0.056 0.000 0.801 17 E CB -0.167 29.510 29.700 -0.039 0.000 0.746 17 E HN 0.499 nan 8.360 nan 0.000 0.450 18 R N 0.434 120.920 120.500 -0.024 0.000 2.075 18 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 18 R C 2.367 178.676 176.300 0.015 0.000 1.126 18 R CA 1.553 57.650 56.100 -0.004 0.000 0.963 18 R CB -0.105 30.192 30.300 -0.006 0.000 0.858 18 R HN 0.216 nan 8.270 nan 0.000 0.435 19 E N -0.086 120.121 120.200 0.013 0.000 2.070 19 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 19 E C 1.899 178.572 176.600 0.120 0.000 1.004 19 E CA 1.806 58.250 56.400 0.074 0.000 0.805 19 E CB -0.031 29.723 29.700 0.091 0.000 0.744 19 E HN 0.311 nan 8.360 nan 0.000 0.451 20 V N 0.086 120.040 119.914 0.067 0.000 2.667 20 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 20 V C 2.132 178.275 176.094 0.081 0.000 1.065 20 V CA 1.713 64.084 62.300 0.118 0.000 1.083 20 V CB -0.221 31.643 31.823 0.069 0.000 0.692 20 V HN 0.295 nan 8.190 nan 0.000 0.468 21 M N -0.279 119.349 119.600 0.046 0.000 2.099 21 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 21 M C 2.040 178.365 176.300 0.042 0.000 1.067 21 M CA 2.340 57.661 55.300 0.035 0.000 1.124 21 M CB -0.175 32.436 32.600 0.020 0.000 1.353 21 M HN 0.421 nan 8.290 nan 0.000 0.410 22 L N 0.277 121.529 121.223 0.048 0.000 2.005 22 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 22 L C 2.854 179.757 176.870 0.056 0.000 1.072 22 L CA 1.197 56.065 54.840 0.047 0.000 0.744 22 L CB -1.210 40.878 42.059 0.048 0.000 0.895 22 L HN 0.419 nan 8.230 nan 0.000 0.433 23 A N 0.304 123.172 122.820 0.080 0.000 1.958 23 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 23 A C 2.527 180.145 177.584 0.057 0.000 1.178 23 A CA 2.172 54.256 52.037 0.078 0.000 0.642 23 A CB -0.853 18.218 19.000 0.117 0.000 0.816 23 A HN 0.464 nan 8.150 nan 0.000 0.453 24 A N 0.769 123.625 122.820 0.059 0.000 1.883 24 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 24 A C 2.220 179.822 177.584 0.032 0.000 1.186 24 A CA 2.028 54.092 52.037 0.045 0.000 0.624 24 A CB -0.607 18.419 19.000 0.043 0.000 0.822 24 A HN 0.770 nan 8.150 nan 0.000 0.444 25 R N -0.294 120.223 120.500 0.030 0.000 2.115 25 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 25 R C 1.494 177.806 176.300 0.019 0.000 1.111 25 R CA 1.627 57.740 56.100 0.022 0.000 0.976 25 R CB -0.400 29.912 30.300 0.021 0.000 0.870 25 R HN 0.386 nan 8.270 nan 0.000 0.445 26 K N 0.216 120.630 120.400 0.022 0.000 2.525 26 K HA 0.110 4.430 4.320 -0.000 0.000 0.192 26 K C 0.887 177.494 176.600 0.011 0.000 1.029 26 K CA 0.534 56.831 56.287 0.017 0.000 1.029 26 K CB 0.380 32.892 32.500 0.020 0.000 0.814 26 K HN 0.555 nan 8.250 nan 0.000 0.503 27 G N 1.042 109.851 108.800 0.014 0.000 2.212 27 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 27 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 27 G C -0.039 174.864 174.900 0.005 0.000 0.978 27 G CA 0.270 45.376 45.100 0.009 0.000 0.632 27 G HN 0.348 nan 8.290 nan 0.000 0.537 28 Q N -0.095 119.707 119.800 0.003 0.000 2.256 28 Q HA 0.595 4.935 4.340 -0.000 0.000 0.232 28 Q C -0.187 175.815 176.000 0.003 0.000 0.965 28 Q CA 0.036 55.831 55.803 -0.013 0.000 0.908 28 Q CB 1.048 29.767 28.738 -0.032 0.000 1.209 28 Q HN 0.178 nan 8.270 nan 0.000 0.489 29 D N 0.131 120.522 120.400 -0.015 0.000 2.739 29 D HA 0.223 4.863 4.640 -0.000 0.000 0.335 29 D C -1.919 174.375 176.300 -0.010 0.000 1.216 29 D CA -1.742 52.269 54.000 0.018 0.000 0.808 29 D CB 0.605 41.421 40.800 0.027 0.000 1.121 29 D HN 0.262 nan 8.370 nan 0.000 0.499 30 P HA -0.140 nan 4.420 nan 0.000 0.226 30 P C 0.227 177.359 177.300 -0.280 0.000 1.146 30 P CA 0.730 63.726 63.100 -0.173 0.000 0.773 30 P CB 0.005 31.548 31.700 -0.261 0.000 0.772 31 Y N -0.154 120.226 120.300 0.134 0.000 2.658 31 Y HA 0.241 4.791 4.550 -0.000 0.000 0.276 31 Y C 0.729 176.668 175.900 0.065 0.000 1.167 31 Y CA -0.786 57.370 58.100 0.093 0.000 1.230 31 Y CB -0.825 37.673 38.460 0.064 0.000 1.144 31 Y HN -0.097 nan 8.280 nan 0.000 0.529 32 N N 0.842 119.627 118.700 0.142 0.000 2.714 32 N HA -0.265 4.475 4.740 -0.000 0.000 0.252 32 N C 0.802 176.367 175.510 0.091 0.000 1.014 32 N CA 0.855 53.964 53.050 0.099 0.000 0.735 32 N CB -1.085 37.451 38.487 0.082 0.000 0.924 32 N HN 0.526 nan 8.380 nan 0.000 0.540 33 I N -0.772 119.854 120.570 0.095 0.000 3.030 33 I HA -0.037 4.133 4.170 -0.000 0.000 0.270 33 I C 0.780 176.928 176.117 0.051 0.000 1.211 33 I CA 0.724 62.068 61.300 0.073 0.000 1.479 33 I CB 0.274 38.321 38.000 0.078 0.000 1.105 33 I HN 0.073 nan 8.210 nan 0.000 0.447 34 L N -0.163 121.088 121.223 0.048 0.000 2.322 34 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 34 L C 0.190 177.078 176.870 0.031 0.000 1.012 34 L CA -0.442 54.419 54.840 0.035 0.000 0.815 34 L CB 1.264 43.341 42.059 0.030 0.000 1.295 34 L HN -0.150 nan 8.230 nan 0.000 0.438 35 A N 1.531 124.366 122.820 0.024 0.000 2.354 35 A HA 0.615 4.935 4.320 -0.000 0.000 0.281 35 A C -2.258 175.338 177.584 0.020 0.000 1.174 35 A CA -1.150 50.900 52.037 0.022 0.000 0.828 35 A CB -0.723 18.287 19.000 0.017 0.000 1.099 35 A HN 0.485 nan 8.150 nan 0.000 0.516 36 P HA 0.103 nan 4.420 nan 0.000 0.265 36 P C -0.416 176.898 177.300 0.022 0.000 1.222 36 P CA -0.029 63.086 63.100 0.025 0.000 0.767 36 P CB 0.500 32.221 31.700 0.035 0.000 0.801 37 K N 2.469 122.879 120.400 0.016 0.000 2.326 37 K HA 0.523 4.843 4.320 -0.000 0.000 0.275 37 K C 0.113 176.721 176.600 0.012 0.000 1.018 37 K CA -0.426 55.868 56.287 0.012 0.000 0.962 37 K CB 0.634 33.138 32.500 0.006 0.000 0.953 37 K HN 0.339 nan 8.250 nan 0.000 0.475 38 A N 2.275 125.101 122.820 0.009 0.000 2.296 38 A HA 0.426 4.746 4.320 -0.000 0.000 0.264 38 A C 0.423 177.999 177.584 -0.014 0.000 1.097 38 A CA -0.062 51.976 52.037 0.002 0.000 0.811 38 A CB 0.174 19.176 19.000 0.003 0.000 1.072 38 A HN 0.944 nan 8.150 nan 0.000 0.495 39 T N -2.833 111.702 114.554 -0.032 0.000 2.905 39 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 39 T C 1.129 175.804 174.700 -0.042 0.000 1.031 39 T CA 0.236 62.315 62.100 -0.035 0.000 1.002 39 T CB 0.820 69.663 68.868 -0.042 0.000 1.200 39 T HN 1.317 nan 8.240 nan 0.000 0.560 40 S N -0.689 114.989 115.700 -0.037 0.000 2.500 40 S HA 0.158 4.628 4.470 -0.000 0.000 0.239 40 S C 2.031 176.611 174.600 -0.035 0.000 0.989 40 S CA 0.759 58.941 58.200 -0.031 0.000 0.951 40 S CB -1.518 61.666 63.200 -0.027 0.000 0.759 40 S HN 2.225 nan 8.310 nan 0.000 0.523 41 G N 1.748 110.514 108.800 -0.058 0.000 2.212 41 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 41 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 41 G C 0.322 175.255 174.900 0.055 0.000 1.002 41 G CA 0.853 45.919 45.100 -0.056 0.000 0.729 41 G HN 1.213 nan 8.290 nan 0.000 0.517 42 T N -2.874 111.669 114.554 -0.020 0.000 2.701 42 T HA 0.388 4.738 4.350 -0.000 0.000 0.303 42 T C 1.464 175.943 174.700 -0.369 0.000 1.030 42 T CA 0.600 62.656 62.100 -0.074 0.000 1.010 42 T CB 1.240 70.061 68.868 -0.079 0.000 1.007 42 T HN 0.327 nan 8.240 nan 0.000 0.532 43 K N 0.438 120.477 120.400 -0.601 0.000 2.147 43 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 43 K C 2.081 178.446 176.600 -0.392 0.000 1.049 43 K CA 1.518 57.274 56.287 -0.886 0.000 0.936 43 K CB -0.045 32.160 32.500 -0.493 0.000 0.722 43 K HN 0.786 nan 8.250 nan 0.000 0.446 44 E N -0.182 119.879 120.200 -0.231 0.000 2.250 44 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 44 E C -0.001 176.538 176.600 -0.101 0.000 0.986 44 E CA 0.635 56.957 56.400 -0.131 0.000 0.849 44 E CB -0.002 29.644 29.700 -0.089 0.000 0.797 44 E HN 0.168 nan 8.360 nan 0.000 0.482 45 D N 2.356 122.691 120.400 -0.108 0.000 2.517 45 D HA 0.219 4.859 4.640 -0.000 0.000 0.301 45 D C -2.488 173.766 176.300 -0.076 0.000 1.202 45 D CA -2.553 51.403 54.000 -0.074 0.000 0.910 45 D CB 1.030 41.797 40.800 -0.056 0.000 1.021 45 D HN -0.059 nan 8.370 nan 0.000 0.499 46 P HA 0.177 nan 4.420 nan 0.000 0.278 46 P C -0.332 176.925 177.300 -0.073 0.000 1.266 46 P CA -0.612 62.454 63.100 -0.057 0.000 0.807 46 P CB 1.119 32.818 31.700 -0.001 0.000 1.094 47 N N 0.931 119.541 118.700 -0.151 0.000 2.488 47 N HA 0.199 4.939 4.740 -0.000 0.000 0.274 47 N C -0.338 175.185 175.510 0.022 0.000 1.111 47 N CA -0.233 52.756 53.050 -0.102 0.000 0.974 47 N CB 0.533 38.879 38.487 -0.235 0.000 1.089 47 N HN 0.347 nan 8.380 nan 0.000 0.465 48 L N 2.859 124.110 121.223 0.046 0.000 2.272 48 L HA 0.276 4.616 4.340 -0.000 0.000 0.284 48 L C -0.149 176.774 176.870 0.088 0.000 1.045 48 L CA -0.704 54.176 54.840 0.068 0.000 0.842 48 L CB 0.965 43.045 42.059 0.035 0.000 1.224 48 L HN 0.129 nan 8.230 nan 0.000 0.430 49 V N 5.448 125.439 119.914 0.128 0.000 2.356 49 V HA 0.184 4.304 4.120 -0.000 0.000 0.258 49 V C -1.896 174.249 176.094 0.085 0.000 1.065 49 V CA -1.464 60.903 62.300 0.113 0.000 0.935 49 V CB 0.361 32.262 31.823 0.130 0.000 1.061 49 V HN 0.515 nan 8.190 nan 0.000 0.484 50 P HA 0.261 nan 4.420 nan 0.000 0.271 50 P C -0.287 177.073 177.300 0.100 0.000 1.233 50 P CA 0.133 63.273 63.100 0.066 0.000 0.789 50 P CB 0.675 32.397 31.700 0.037 0.000 0.951 51 S N 0.700 116.475 115.700 0.124 0.000 2.579 51 S HA 0.254 4.724 4.470 -0.000 0.000 0.290 51 S C -0.031 174.636 174.600 0.111 0.000 1.123 51 S CA -0.570 57.697 58.200 0.111 0.000 0.894 51 S CB 0.220 63.473 63.200 0.088 0.000 1.095 51 S HN 0.383 nan 8.310 nan 0.000 0.450 52 I N 3.274 123.868 120.570 0.040 0.000 3.646 52 I HA 0.179 4.349 4.170 -0.000 0.000 0.301 52 I C -0.182 175.944 176.117 0.016 0.000 1.276 52 I CA 0.997 62.292 61.300 -0.007 0.000 1.254 52 I CB -0.258 37.643 38.000 -0.166 0.000 1.020 52 I HN 0.666 nan 8.210 nan 0.000 0.473 53 T N -0.965 113.614 114.554 0.042 0.000 2.731 53 T HA 0.113 4.463 4.350 -0.000 0.000 0.300 53 T C 0.725 175.466 174.700 0.068 0.000 1.283 53 T CA -0.638 61.491 62.100 0.047 0.000 1.005 53 T CB 1.039 69.935 68.868 0.048 0.000 1.420 53 T HN 0.117 nan 8.240 nan 0.000 0.503 54 N N 1.322 120.063 118.700 0.069 0.000 2.609 54 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 54 N C 0.162 175.759 175.510 0.145 0.000 1.157 54 N CA 0.338 53.444 53.050 0.094 0.000 0.918 54 N CB -0.016 38.517 38.487 0.077 0.000 0.978 54 N HN 0.766 nan 8.380 nan 0.000 0.448 55 K N -1.263 119.215 120.400 0.131 0.000 2.568 55 K HA 0.514 4.834 4.320 -0.000 0.000 0.273 55 K C -1.478 175.257 176.600 0.224 0.000 0.951 55 K CA -0.921 55.453 56.287 0.145 0.000 0.854 55 K CB 2.396 34.918 32.500 0.038 0.000 1.424 55 K HN -0.058 nan 8.250 nan 0.000 0.427 56 R N 2.510 123.151 120.500 0.235 0.000 2.535 56 R HA 0.352 4.692 4.340 -0.000 0.000 0.274 56 R C -1.050 175.199 176.300 -0.085 0.000 1.090 56 R CA -0.660 55.518 56.100 0.130 0.000 0.930 56 R CB 1.536 31.864 30.300 0.046 0.000 1.223 56 R HN 0.758 nan 8.270 nan 0.000 0.441 57 I N 3.961 124.292 120.570 -0.398 0.000 2.598 57 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 57 I C -0.041 175.827 176.117 -0.415 0.000 1.140 57 I CA 0.020 60.929 61.300 -0.652 0.000 1.420 57 I CB 1.174 38.678 38.000 -0.827 0.000 1.387 57 I HN 0.209 nan 8.210 nan 0.000 0.553 58 V N 5.873 125.402 119.914 -0.641 0.000 2.495 58 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 58 V C 0.449 176.067 176.094 -0.793 0.000 1.031 58 V CA -0.435 61.399 62.300 -0.777 0.000 0.871 58 V CB 1.846 32.918 31.823 -1.253 0.000 0.988 58 V HN 0.879 nan 8.190 nan 0.000 0.432 59 G N 2.574 110.987 108.800 -0.645 0.000 2.372 59 G HA2 0.501 4.461 3.960 -0.000 0.000 0.323 59 G HA3 0.501 4.461 3.960 -0.000 0.000 0.323 59 G C -0.940 173.503 174.900 -0.763 0.000 1.152 59 G CA -0.321 44.057 45.100 -1.202 0.000 0.906 59 G HN 0.798 nan 8.290 nan 0.000 0.460 60 C N 4.280 123.220 119.300 -0.599 0.000 2.319 60 C HA 0.571 5.031 4.460 -0.000 0.000 0.323 60 C C 0.295 175.146 174.990 -0.231 0.000 1.277 60 C CA -0.866 58.001 59.018 -0.252 0.000 1.517 60 C CB -0.668 27.078 27.740 0.011 0.000 2.206 60 C HN 0.613 nan 8.230 nan 0.000 0.486 61 I N 7.545 128.018 120.570 -0.161 0.000 2.243 61 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 61 I C 1.468 177.553 176.117 -0.054 0.000 1.140 61 I CA -0.321 60.906 61.300 -0.122 0.000 1.289 61 I CB 0.121 38.061 38.000 -0.100 0.000 1.498 61 I HN 0.795 nan 8.210 nan 0.000 0.561 62 C N 2.410 121.685 119.300 -0.041 0.000 2.353 62 C HA -0.197 4.263 4.460 -0.000 0.000 0.272 62 C C 1.322 176.307 174.990 -0.009 0.000 1.165 62 C CA 1.051 60.063 59.018 -0.009 0.000 1.786 62 C CB -0.992 26.742 27.740 -0.010 0.000 2.071 62 C HN 0.609 nan 8.230 nan 0.000 0.451 63 E N -0.782 119.407 120.200 -0.017 0.000 2.238 63 E HA 0.149 4.499 4.350 -0.000 0.000 0.267 63 E C 0.367 176.957 176.600 -0.016 0.000 0.887 63 E CA -0.294 56.099 56.400 -0.012 0.000 0.769 63 E CB 1.411 31.104 29.700 -0.010 0.000 1.187 63 E HN 0.336 nan 8.360 nan 0.000 0.416 64 E N 1.917 122.110 120.200 -0.012 0.000 2.169 64 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 64 E C 0.430 177.022 176.600 -0.012 0.000 1.016 64 E CA 2.375 58.768 56.400 -0.012 0.000 0.817 64 E CB 0.218 29.914 29.700 -0.007 0.000 0.736 64 E HN 0.493 nan 8.360 nan 0.000 0.462 65 D N 0.429 120.822 120.400 -0.011 0.000 2.077 65 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 65 D C 0.207 176.500 176.300 -0.012 0.000 0.986 65 D CA 0.789 54.783 54.000 -0.009 0.000 0.829 65 D CB -0.453 40.343 40.800 -0.007 0.000 0.983 65 D HN 0.097 nan 8.370 nan 0.000 0.453 66 N N 0.388 119.078 118.700 -0.016 0.000 1.417 66 N HA -0.136 4.604 4.740 -0.000 0.000 0.375 66 N C 0.817 176.315 175.510 -0.020 0.000 1.210 66 N CA 0.529 53.566 53.050 -0.022 0.000 0.781 66 N CB 0.173 38.639 38.487 -0.035 0.000 0.996 66 N HN 0.237 nan 8.380 nan 0.000 0.535 67 S N -0.197 115.496 115.700 -0.011 0.000 2.470 67 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 67 S C 0.605 175.204 174.600 -0.002 0.000 1.006 67 S CA 0.224 58.422 58.200 -0.003 0.000 0.934 67 S CB 0.206 63.409 63.200 0.005 0.000 0.778 67 S HN 0.445 nan 8.310 nan 0.000 0.517 68 T N 2.883 117.429 114.554 -0.013 0.000 2.767 68 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 68 T C -0.516 174.135 174.700 -0.081 0.000 0.963 68 T CA -0.522 61.568 62.100 -0.017 0.000 1.019 68 T CB 1.628 70.493 68.868 -0.005 0.000 0.923 68 T HN 0.075 nan 8.240 nan 0.000 0.468 69 V N 4.752 124.588 119.914 -0.131 0.000 2.472 69 V HA 0.379 4.499 4.120 -0.000 0.000 0.290 69 V C 0.056 175.851 176.094 -0.498 0.000 1.037 69 V CA -1.013 61.053 62.300 -0.389 0.000 0.908 69 V CB 1.380 32.852 31.823 -0.585 0.000 0.985 69 V HN 0.729 nan 8.190 nan 0.000 0.454 70 I N 3.867 124.163 120.570 -0.456 0.000 2.304 70 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 70 I C -0.397 175.516 176.117 -0.340 0.000 1.018 70 I CA -0.421 60.732 61.300 -0.244 0.000 1.260 70 I CB 0.663 38.637 38.000 -0.043 0.000 1.390 70 I HN 0.664 nan 8.210 nan 0.000 0.475 71 W N 8.204 129.504 121.300 -0.001 0.000 2.512 71 W HA 0.639 5.299 4.660 -0.000 0.000 0.335 71 W C -0.286 176.242 176.519 0.014 0.000 1.088 71 W CA -0.501 56.758 57.345 -0.145 0.000 1.236 71 W CB 1.193 30.530 29.460 -0.205 0.000 1.307 71 W HN 0.374 nan 8.180 nan 0.000 0.567 72 F N -0.711 119.240 119.950 0.001 0.000 2.725 72 F HA 0.425 4.952 4.527 -0.000 0.000 0.311 72 F C -1.545 174.168 175.800 -0.144 0.000 1.121 72 F CA -2.430 55.539 58.000 -0.053 0.000 0.978 72 F CB 0.208 39.200 39.000 -0.014 0.000 1.274 72 F HN 0.303 nan 8.300 nan 0.000 0.440 73 W N 3.844 125.208 121.300 0.106 0.000 2.238 73 W HA 0.567 5.227 4.660 -0.000 0.000 0.321 73 W C -0.470 176.034 176.519 -0.024 0.000 1.293 73 W CA -0.521 56.757 57.345 -0.111 0.000 1.204 73 W CB 1.041 30.324 29.460 -0.295 0.000 1.167 73 W HN 0.574 nan 8.180 nan 0.000 0.553 74 L N 5.363 126.657 121.223 0.118 0.000 2.287 74 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 74 L C -0.054 176.887 176.870 0.118 0.000 1.022 74 L CA -0.607 54.346 54.840 0.187 0.000 0.814 74 L CB 0.447 42.582 42.059 0.127 0.000 1.217 74 L HN 0.465 nan 8.230 nan 0.000 0.420 75 H N 3.564 122.766 119.070 0.219 0.000 2.544 75 H HA 0.232 4.788 4.556 -0.000 0.000 0.342 75 H C -0.543 174.858 175.328 0.121 0.000 1.185 75 H CA -0.763 55.375 56.048 0.151 0.000 1.264 75 H CB 1.964 31.792 29.762 0.110 0.000 1.607 75 H HN 0.420 nan 8.280 nan 0.000 0.550 76 K N 0.943 121.489 120.400 0.243 0.000 2.416 76 K HA 0.263 4.583 4.320 -0.000 0.000 0.283 76 K C 0.224 176.896 176.600 0.120 0.000 1.037 76 K CA 0.637 57.013 56.287 0.148 0.000 0.995 76 K CB 0.081 32.645 32.500 0.106 0.000 0.938 76 K HN 0.939 nan 8.250 nan 0.000 0.475 77 G N 3.128 111.991 108.800 0.105 0.000 2.240 77 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.199 77 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.199 77 G C -1.356 173.598 174.900 0.090 0.000 1.342 77 G CA -0.820 44.330 45.100 0.082 0.000 1.145 77 G HN 0.544 nan 8.290 nan 0.000 0.477 78 E N 1.096 121.345 120.200 0.083 0.000 2.414 78 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 78 E C 0.916 177.590 176.600 0.124 0.000 1.000 78 E CA 0.459 56.911 56.400 0.087 0.000 0.914 78 E CB 1.150 30.892 29.700 0.071 0.000 0.948 78 E HN 1.074 nan 8.360 nan 0.000 0.444 79 A N 4.090 126.989 122.820 0.133 0.000 2.567 79 A HA -0.066 4.254 4.320 -0.000 0.000 0.240 79 A C 0.394 178.103 177.584 0.208 0.000 1.053 79 A CA 0.513 52.661 52.037 0.186 0.000 0.755 79 A CB 0.070 19.186 19.000 0.193 0.000 0.978 79 A HN 0.549 nan 8.150 nan 0.000 0.507 80 Q N 0.842 120.774 119.800 0.220 0.000 2.194 80 Q HA 0.660 5.000 4.340 -0.000 0.000 0.245 80 Q C -0.543 175.496 176.000 0.065 0.000 0.993 80 Q CA -0.647 55.244 55.803 0.147 0.000 0.930 80 Q CB 1.383 30.230 28.738 0.183 0.000 1.238 80 Q HN 0.770 nan 8.270 nan 0.000 0.486 81 R N -0.177 120.257 120.500 -0.110 0.000 2.575 81 R HA 0.321 4.661 4.340 -0.000 0.000 0.293 81 R C -1.117 174.963 176.300 -0.367 0.000 0.983 81 R CA -0.692 55.276 56.100 -0.220 0.000 0.887 81 R CB 1.675 31.761 30.300 -0.357 0.000 1.184 81 R HN 0.702 nan 8.270 nan 0.000 0.445 82 C N 5.009 124.177 119.300 -0.220 0.000 2.517 82 C HA 0.060 4.520 4.460 -0.000 0.000 0.403 82 C C -0.921 173.901 174.990 -0.281 0.000 1.467 82 C CA -1.203 57.614 59.018 -0.335 0.000 1.542 82 C CB -0.002 27.812 27.740 0.123 0.000 2.482 82 C HN 0.696 nan 8.230 nan 0.000 0.610 83 P HA -0.125 nan 4.420 nan 0.000 0.218 83 P C 1.442 178.683 177.300 -0.098 0.000 1.146 83 P CA 2.273 65.261 63.100 -0.185 0.000 0.813 83 P CB 0.010 31.621 31.700 -0.148 0.000 0.778 84 S N -2.328 113.330 115.700 -0.070 0.000 2.503 84 S HA 0.015 4.485 4.470 -0.000 0.000 0.215 84 S C 1.403 175.985 174.600 -0.031 0.000 1.003 84 S CA 0.537 58.714 58.200 -0.038 0.000 0.910 84 S CB -1.044 62.143 63.200 -0.022 0.000 0.790 84 S HN 0.356 nan 8.310 nan 0.000 0.514 85 C N -1.235 118.044 119.300 -0.034 0.000 3.613 85 C HA 0.794 5.254 4.460 -0.000 0.000 0.277 85 C C 1.587 176.554 174.990 -0.038 0.000 2.235 85 C CA -0.650 58.354 59.018 -0.023 0.000 1.657 85 C CB -0.393 27.347 27.740 -0.001 0.000 3.412 85 C HN 0.835 nan 8.230 nan 0.000 0.432 86 G N 1.911 110.663 108.800 -0.081 0.000 2.889 86 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.308 86 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.308 86 G C 0.255 175.052 174.900 -0.172 0.000 1.248 86 G CA 1.096 46.108 45.100 -0.146 0.000 0.982 86 G HN 2.034 nan 8.290 nan 0.000 0.571 87 T N 0.831 115.307 114.554 -0.130 0.000 0.578 87 T HA -0.104 4.246 4.350 -0.000 0.000 0.769 87 T C -0.071 174.477 174.700 -0.254 0.000 0.992 87 T CA 1.595 63.633 62.100 -0.104 0.000 4.055 87 T CB -0.790 68.097 68.868 0.032 0.000 2.290 87 T HN 1.148 nan 8.240 nan 0.000 0.395 88 H N 1.296 120.237 119.070 -0.215 0.000 2.487 88 H HA 0.604 5.160 4.556 -0.000 0.000 0.333 88 H C -0.291 174.777 175.328 -0.434 0.000 1.114 88 H CA -0.099 55.843 56.048 -0.177 0.000 1.310 88 H CB 0.614 30.321 29.762 -0.092 0.000 1.462 88 H HN 0.622 nan 8.280 nan 0.000 0.516 89 Y N 1.052 121.468 120.300 0.192 0.000 2.373 89 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 89 Y C -0.287 175.710 175.900 0.161 0.000 0.979 89 Y CA -1.005 57.198 58.100 0.170 0.000 1.080 89 Y CB 1.822 40.412 38.460 0.217 0.000 1.190 89 Y HN 0.444 nan 8.280 nan 0.000 0.446 90 K N 3.091 123.631 120.400 0.233 0.000 2.463 90 K HA 0.527 4.847 4.320 -0.000 0.000 0.255 90 K C -1.576 175.115 176.600 0.153 0.000 0.942 90 K CA -0.596 55.792 56.287 0.170 0.000 0.814 90 K CB 1.040 33.604 32.500 0.106 0.000 1.122 90 K HN 0.607 nan 8.250 nan 0.000 0.425 91 L N 3.774 125.087 121.223 0.150 0.000 2.467 91 L HA 0.412 4.752 4.340 -0.000 0.000 0.270 91 L C -0.762 176.163 176.870 0.091 0.000 1.205 91 L CA 0.326 55.240 54.840 0.125 0.000 0.828 91 L CB 1.005 43.142 42.059 0.130 0.000 1.101 91 L HN 0.531 nan 8.230 nan 0.000 0.479 92 V N 3.453 123.414 119.914 0.078 0.000 3.087 92 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 92 V C -2.437 173.689 176.094 0.053 0.000 1.187 92 V CA -1.229 61.103 62.300 0.054 0.000 0.999 92 V CB 2.453 34.299 31.823 0.039 0.000 1.049 92 V HN 0.751 nan 8.190 nan 0.000 0.431 93 P HA 0.142 nan 4.420 nan 0.000 0.275 93 P C -0.596 176.727 177.300 0.039 0.000 1.227 93 P CA 0.038 63.165 63.100 0.045 0.000 0.781 93 P CB 0.558 32.273 31.700 0.026 0.000 0.906 94 H N 2.671 121.725 119.070 -0.027 0.000 2.730 94 H HA -0.007 4.549 4.556 -0.000 0.000 0.376 94 H C 0.532 175.815 175.328 -0.075 0.000 1.299 94 H CA 0.569 56.586 56.048 -0.053 0.000 1.447 94 H CB 1.090 30.813 29.762 -0.065 0.000 1.493 94 H HN 0.394 nan 8.280 nan 0.000 0.619 95 Q N 1.797 121.181 119.800 -0.694 0.000 2.991 95 Q HA 0.133 4.473 4.340 -0.000 0.000 0.226 95 Q C 1.115 176.968 176.000 -0.246 0.000 1.132 95 Q CA -0.274 55.310 55.803 -0.366 0.000 0.378 95 Q CB -0.469 28.077 28.738 -0.320 0.000 5.333 95 Q HN 0.456 nan 8.270 nan 0.000 0.348 96 L N 1.728 122.794 121.223 -0.261 0.000 3.327 96 L HA 0.096 4.436 4.340 -0.000 0.000 0.271 96 L C 1.101 177.947 176.870 -0.040 0.000 1.182 96 L CA 0.809 55.559 54.840 -0.149 0.000 0.964 96 L CB -2.151 39.876 42.059 -0.052 0.000 1.300 96 L HN 0.554 nan 8.230 nan 0.000 0.416 97 A N -0.204 122.631 122.820 0.025 0.000 2.279 97 A HA -0.078 4.242 4.320 -0.000 0.000 0.190 97 A C 0.929 178.723 177.584 0.350 0.000 1.210 97 A CA 1.050 53.123 52.037 0.059 0.000 0.768 97 A CB -0.827 18.158 19.000 -0.025 0.000 0.887 97 A HN 0.749 nan 8.150 nan 0.000 0.530 98 H N 0.000 119.125 119.070 0.092 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.105 56.048 0.095 0.000 1.023 98 H CB 0.000 29.802 29.762 0.067 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496