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_F 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 -1.226 114.475 115.700 0.001 0.000 3.688 2 S HA 0.229 4.699 4.470 0.000 0.000 0.729 2 S C 0.496 175.096 174.600 0.001 0.000 0.940 2 S CA 1.639 59.839 58.200 0.001 0.000 1.261 2 S CB -1.031 62.170 63.200 0.001 0.000 1.528 2 S HN 2.516 nan 8.310 nan 0.000 0.497 3 G N 3.006 111.806 108.800 0.001 0.000 3.356 3 G HA2 0.752 4.712 3.960 0.000 0.000 0.178 3 G HA3 0.752 4.712 3.960 0.000 0.000 0.178 3 G C 0.724 175.624 174.900 0.000 0.000 1.130 3 G CA 0.182 45.282 45.100 0.000 0.000 0.800 3 G HN 1.590 nan 8.290 nan 0.000 0.669 4 G N -2.534 106.266 108.800 0.000 0.000 3.193 4 G HA2 0.482 4.442 3.960 0.000 0.000 0.183 4 G HA3 0.482 4.442 3.960 0.000 0.000 0.183 4 G C 0.780 175.680 174.900 -0.000 0.000 1.254 4 G CA 1.229 46.329 45.100 -0.000 0.000 0.898 4 G HN 2.116 nan 8.290 nan 0.000 0.816 5 G N -0.421 108.378 108.800 -0.000 0.000 2.164 5 G HA2 0.148 4.108 3.960 0.000 0.000 0.154 5 G HA3 0.148 4.108 3.960 0.000 0.000 0.154 5 G C 0.212 175.112 174.900 -0.001 0.000 1.014 5 G CA 0.394 45.493 45.100 -0.000 0.000 0.683 5 G HN 1.623 nan 8.290 nan 0.000 0.500 6 V N -0.226 119.687 119.914 -0.001 0.000 2.509 6 V HA 0.840 4.960 4.120 0.000 0.000 0.284 6 V C -1.421 174.673 176.094 -0.001 0.000 1.047 6 V CA -1.989 60.311 62.300 -0.001 0.000 0.952 6 V CB 0.858 32.681 31.823 -0.001 0.000 0.988 6 V HN 0.078 nan 8.190 nan 0.000 0.469 7 P HA 0.275 nan 4.420 nan 0.000 0.267 7 P C -0.074 177.225 177.300 -0.001 0.000 1.200 7 P CA 0.166 63.265 63.100 -0.001 0.000 0.772 7 P CB 0.307 32.006 31.700 -0.002 0.000 0.855 8 T N -2.368 112.185 114.554 -0.000 0.000 2.943 8 T HA 0.247 4.597 4.350 0.000 0.000 0.284 8 T C 0.726 175.426 174.700 -0.000 0.000 1.015 8 T CA -0.701 61.399 62.100 0.000 0.000 1.042 8 T CB 1.164 70.033 68.868 0.001 0.000 1.055 8 T HN 0.202 nan 8.240 nan 0.000 0.500 9 D N 0.171 120.571 120.400 0.000 0.000 2.117 9 D HA -0.111 4.529 4.640 0.000 0.000 0.197 9 D C 1.782 178.083 176.300 0.001 0.000 0.987 9 D CA 0.871 54.871 54.000 -0.000 0.000 0.829 9 D CB -0.004 40.796 40.800 0.001 0.000 0.961 9 D HN 0.669 nan 8.370 nan 0.000 0.460 10 E N 0.872 121.073 120.200 0.003 0.000 2.396 10 E HA -0.180 4.170 4.350 0.000 0.000 0.200 10 E C 1.380 177.981 176.600 0.003 0.000 1.023 10 E CA 0.768 57.170 56.400 0.004 0.000 0.857 10 E CB 0.175 29.877 29.700 0.005 0.000 0.775 10 E HN 0.648 nan 8.360 nan 0.000 0.525 11 E N -1.767 118.434 120.200 0.001 0.000 2.606 11 E HA 0.076 4.426 4.350 0.000 0.000 0.224 11 E C 1.558 178.157 176.600 -0.002 0.000 0.930 11 E CA -0.173 56.227 56.400 0.000 0.000 1.125 11 E CB 0.216 29.916 29.700 0.000 0.000 1.123 11 E HN -0.017 nan 8.360 nan 0.000 0.522 12 Q N 0.460 120.259 119.800 -0.002 0.000 2.143 12 Q HA 0.343 4.683 4.340 0.000 0.000 0.242 12 Q C -0.012 175.984 176.000 -0.006 0.000 0.790 12 Q CA 0.126 55.927 55.803 -0.004 0.000 0.954 12 Q CB 1.378 30.113 28.738 -0.004 0.000 1.155 12 Q HN 0.253 nan 8.270 nan 0.000 0.474 13 A N 0.859 123.676 122.820 -0.005 0.000 2.511 13 A HA 0.335 4.655 4.320 0.000 0.000 0.242 13 A C 0.211 177.789 177.584 -0.010 0.000 1.069 13 A CA 0.702 52.734 52.037 -0.008 0.000 0.763 13 A CB 0.650 19.647 19.000 -0.006 0.000 1.001 13 A HN 0.216 nan 8.150 nan 0.000 0.498 14 T N 0.874 115.419 114.554 -0.015 0.000 2.633 14 T HA 0.664 5.014 4.350 0.000 0.000 0.262 14 T C 1.011 175.696 174.700 -0.026 0.000 0.920 14 T CA 1.024 63.113 62.100 -0.018 0.000 1.062 14 T CB 0.302 69.160 68.868 -0.017 0.000 1.390 14 T HN 2.463 nan 8.240 nan 0.000 0.549 15 G N 0.877 109.659 108.800 -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 0.919 175.783 174.900 -0.059 0.000 1.342 15 G CA 0.643 45.718 45.100 -0.042 0.000 0.935 15 G HN 1.043 nan 8.290 nan 0.000 0.534 16 L N 0.664 121.830 121.223 -0.095 0.000 2.127 16 L HA -0.019 4.321 4.340 0.000 0.000 0.211 16 L C 2.660 179.451 176.870 -0.132 0.000 1.089 16 L CA 3.024 57.761 54.840 -0.170 0.000 0.757 16 L CB -0.720 41.184 42.059 -0.258 0.000 0.899 16 L HN 0.831 nan 8.230 nan 0.000 0.434 17 E N -0.594 119.556 120.200 -0.084 0.000 2.058 17 E HA -0.317 4.033 4.350 0.000 0.000 0.194 17 E C 2.424 179.007 176.600 -0.029 0.000 0.997 17 E CA 1.481 57.849 56.400 -0.053 0.000 0.801 17 E CB -0.163 29.515 29.700 -0.037 0.000 0.746 17 E HN 0.502 nan 8.360 nan 0.000 0.450 18 R N 0.478 120.964 120.500 -0.022 0.000 2.075 18 R HA -0.141 4.199 4.340 0.000 0.000 0.232 18 R C 2.365 178.674 176.300 0.016 0.000 1.126 18 R CA 1.596 57.694 56.100 -0.003 0.000 0.963 18 R CB -0.106 30.191 30.300 -0.005 0.000 0.858 18 R HN 0.216 nan 8.270 nan 0.000 0.435 19 E N -0.103 120.105 120.200 0.015 0.000 2.070 19 E HA -0.202 4.148 4.350 0.000 0.000 0.197 19 E C 1.907 178.580 176.600 0.122 0.000 1.004 19 E CA 1.837 58.282 56.400 0.075 0.000 0.805 19 E CB -0.053 29.701 29.700 0.091 0.000 0.744 19 E HN 0.315 nan 8.360 nan 0.000 0.451 20 V N 0.122 120.079 119.914 0.071 0.000 2.667 20 V HA -0.190 3.930 4.120 0.000 0.000 0.252 20 V C 2.134 178.277 176.094 0.082 0.000 1.065 20 V CA 1.749 64.122 62.300 0.121 0.000 1.083 20 V CB -0.240 31.628 31.823 0.075 0.000 0.692 20 V HN 0.297 nan 8.190 nan 0.000 0.468 21 M N -0.292 119.336 119.600 0.047 0.000 2.099 21 M HA -0.091 4.389 4.480 0.000 0.000 0.262 21 M C 2.043 178.369 176.300 0.042 0.000 1.067 21 M CA 2.340 57.662 55.300 0.036 0.000 1.124 21 M CB -0.170 32.442 32.600 0.020 0.000 1.353 21 M HN 0.422 nan 8.290 nan 0.000 0.410 22 L N 0.279 121.530 121.223 0.048 0.000 2.005 22 L HA -0.117 4.223 4.340 0.000 0.000 0.207 22 L C 2.839 179.742 176.870 0.056 0.000 1.072 22 L CA 1.211 56.079 54.840 0.047 0.000 0.744 22 L CB -1.216 40.872 42.059 0.048 0.000 0.895 22 L HN 0.413 nan 8.230 nan 0.000 0.433 23 A N 0.247 123.114 122.820 0.080 0.000 1.997 23 A HA -0.285 4.035 4.320 0.000 0.000 0.221 23 A C 2.516 180.134 177.584 0.056 0.000 1.172 23 A CA 2.065 54.148 52.037 0.077 0.000 0.645 23 A CB -0.788 18.280 19.000 0.114 0.000 0.813 23 A HN 0.464 nan 8.150 nan 0.000 0.454 24 A N 0.809 123.664 122.820 0.058 0.000 1.877 24 A HA -0.207 4.113 4.320 0.000 0.000 0.216 24 A C 2.221 179.824 177.584 0.031 0.000 1.186 24 A CA 1.888 53.952 52.037 0.044 0.000 0.620 24 A CB -0.577 18.449 19.000 0.043 0.000 0.822 24 A HN 0.759 nan 8.150 nan 0.000 0.443 25 R N -0.211 120.307 120.500 0.029 0.000 2.115 25 R HA -0.044 4.296 4.340 0.000 0.000 0.230 25 R C 1.464 177.775 176.300 0.019 0.000 1.111 25 R CA 1.638 57.751 56.100 0.022 0.000 0.976 25 R CB -0.416 29.896 30.300 0.020 0.000 0.870 25 R HN 0.374 nan 8.270 nan 0.000 0.445 26 K N 0.257 120.671 120.400 0.022 0.000 2.525 26 K HA 0.107 4.427 4.320 0.000 0.000 0.192 26 K C 0.897 177.504 176.600 0.011 0.000 1.029 26 K CA 0.537 56.834 56.287 0.016 0.000 1.029 26 K CB 0.340 32.851 32.500 0.019 0.000 0.814 26 K HN 0.562 nan 8.250 nan 0.000 0.503 27 G N 1.011 109.819 108.800 0.013 0.000 2.212 27 G HA2 -0.331 3.629 3.960 0.000 0.000 0.266 27 G HA3 -0.331 3.629 3.960 0.000 0.000 0.266 27 G C -0.034 174.869 174.900 0.005 0.000 0.978 27 G CA 0.299 45.404 45.100 0.009 0.000 0.632 27 G HN 0.353 nan 8.290 nan 0.000 0.537 28 Q N -0.063 119.739 119.800 0.003 0.000 2.317 28 Q HA 0.594 4.934 4.340 0.000 0.000 0.229 28 Q C -0.237 175.765 176.000 0.004 0.000 0.984 28 Q CA 0.030 55.825 55.803 -0.013 0.000 0.911 28 Q CB 1.043 29.761 28.738 -0.033 0.000 1.217 28 Q HN 0.182 nan 8.270 nan 0.000 0.501 29 D N 0.191 120.583 120.400 -0.013 0.000 2.613 29 D HA 0.228 4.868 4.640 0.000 0.000 0.312 29 D C -1.939 174.354 176.300 -0.011 0.000 1.202 29 D CA -1.753 52.258 54.000 0.018 0.000 0.825 29 D CB 0.669 41.485 40.800 0.026 0.000 1.113 29 D HN 0.260 nan 8.370 nan 0.000 0.502 30 P HA -0.117 nan 4.420 nan 0.000 0.228 30 P C 0.218 177.353 177.300 -0.275 0.000 1.151 30 P CA 0.652 63.650 63.100 -0.171 0.000 0.770 30 P CB 0.045 31.582 31.700 -0.271 0.000 0.786 31 Y N -0.067 120.313 120.300 0.134 0.000 2.681 31 Y HA 0.243 4.793 4.550 0.000 0.000 0.267 31 Y C 0.726 176.665 175.900 0.065 0.000 1.166 31 Y CA -0.800 57.355 58.100 0.093 0.000 1.209 31 Y CB -0.847 37.651 38.460 0.064 0.000 1.161 31 Y HN -0.095 nan 8.280 nan 0.000 0.534 32 N N 0.869 119.651 118.700 0.138 0.000 2.707 32 N HA -0.267 4.473 4.740 0.000 0.000 0.253 32 N C 0.827 176.391 175.510 0.090 0.000 0.998 32 N CA 0.842 53.951 53.050 0.097 0.000 0.751 32 N CB -1.044 37.492 38.487 0.082 0.000 0.920 32 N HN 0.528 nan 8.380 nan 0.000 0.539 33 I N -0.762 119.865 120.570 0.094 0.000 2.876 33 I HA -0.047 4.123 4.170 0.000 0.000 0.264 33 I C 0.771 176.918 176.117 0.051 0.000 1.204 33 I CA 0.776 62.120 61.300 0.072 0.000 1.485 33 I CB 0.272 38.319 38.000 0.078 0.000 1.103 33 I HN 0.079 nan 8.210 nan 0.000 0.446 34 L N -0.309 120.943 121.223 0.047 0.000 2.303 34 L HA 0.543 4.883 4.340 0.000 0.000 0.266 34 L C 0.167 177.055 176.870 0.031 0.000 1.011 34 L CA -0.466 54.394 54.840 0.035 0.000 0.818 34 L CB 1.233 43.310 42.059 0.030 0.000 1.326 34 L HN -0.165 nan 8.230 nan 0.000 0.435 35 A N 1.319 124.154 122.820 0.025 0.000 2.354 35 A HA 0.621 4.941 4.320 0.000 0.000 0.281 35 A C -2.266 175.331 177.584 0.020 0.000 1.174 35 A CA -1.115 50.934 52.037 0.022 0.000 0.828 35 A CB -0.735 18.276 19.000 0.017 0.000 1.099 35 A HN 0.483 nan 8.150 nan 0.000 0.516 36 P HA 0.118 nan 4.420 nan 0.000 0.266 36 P C -0.433 176.881 177.300 0.023 0.000 1.215 36 P CA -0.056 63.059 63.100 0.025 0.000 0.763 36 P CB 0.551 32.273 31.700 0.035 0.000 0.806 37 K N 2.436 122.846 120.400 0.016 0.000 2.270 37 K HA 0.545 4.865 4.320 0.000 0.000 0.276 37 K C 0.092 176.700 176.600 0.012 0.000 1.023 37 K CA -0.459 55.836 56.287 0.012 0.000 0.955 37 K CB 0.692 33.196 32.500 0.006 0.000 0.975 37 K HN 0.338 nan 8.250 nan 0.000 0.471 38 A N 2.209 125.034 122.820 0.009 0.000 2.296 38 A HA 0.418 4.738 4.320 0.000 0.000 0.264 38 A C 0.441 178.017 177.584 -0.014 0.000 1.097 38 A CA -0.045 51.993 52.037 0.001 0.000 0.811 38 A CB 0.151 19.152 19.000 0.001 0.000 1.072 38 A HN 0.946 nan 8.150 nan 0.000 0.495 39 T N -2.844 111.690 114.554 -0.033 0.000 2.841 39 T HA 0.456 4.806 4.350 0.000 0.000 0.276 39 T C 1.146 175.820 174.700 -0.043 0.000 1.003 39 T CA 0.243 62.322 62.100 -0.036 0.000 0.995 39 T CB 0.783 69.625 68.868 -0.043 0.000 1.260 39 T HN 1.297 nan 8.240 nan 0.000 0.581 40 S N -0.737 114.940 115.700 -0.038 0.000 2.500 40 S HA 0.175 4.645 4.470 0.000 0.000 0.239 40 S C 2.017 176.595 174.600 -0.037 0.000 0.989 40 S CA 0.730 58.910 58.200 -0.033 0.000 0.951 40 S CB -1.480 61.703 63.200 -0.028 0.000 0.759 40 S HN 2.225 nan 8.310 nan 0.000 0.523 41 G N 1.816 110.580 108.800 -0.060 0.000 2.212 41 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 41 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 41 G C 0.296 175.227 174.900 0.053 0.000 1.002 41 G CA 0.805 45.871 45.100 -0.058 0.000 0.729 41 G HN 1.193 nan 8.290 nan 0.000 0.517 42 T N -2.958 111.581 114.554 -0.025 0.000 2.726 42 T HA 0.417 4.767 4.350 0.000 0.000 0.294 42 T C 1.462 175.933 174.700 -0.382 0.000 1.013 42 T CA 0.538 62.589 62.100 -0.082 0.000 0.996 42 T CB 1.316 70.135 68.868 -0.083 0.000 1.016 42 T HN 0.312 nan 8.240 nan 0.000 0.529 43 K N 0.424 120.445 120.400 -0.632 0.000 2.147 43 K HA -0.144 4.176 4.320 0.000 0.000 0.205 43 K C 2.063 178.425 176.600 -0.396 0.000 1.049 43 K CA 1.519 57.261 56.287 -0.907 0.000 0.936 43 K CB -0.040 32.155 32.500 -0.509 0.000 0.722 43 K HN 0.784 nan 8.250 nan 0.000 0.446 44 E N -0.192 119.867 120.200 -0.235 0.000 2.250 44 E HA -0.101 4.249 4.350 0.000 0.000 0.192 44 E C -0.007 176.532 176.600 -0.102 0.000 0.986 44 E CA 0.617 56.938 56.400 -0.132 0.000 0.849 44 E CB -0.004 29.642 29.700 -0.091 0.000 0.797 44 E HN 0.163 nan 8.360 nan 0.000 0.482 45 D N 2.402 122.737 120.400 -0.109 0.000 2.517 45 D HA 0.220 4.860 4.640 0.000 0.000 0.301 45 D C -2.493 173.761 176.300 -0.076 0.000 1.202 45 D CA -2.548 51.407 54.000 -0.074 0.000 0.910 45 D CB 1.061 41.826 40.800 -0.058 0.000 1.021 45 D HN -0.058 nan 8.370 nan 0.000 0.499 46 P HA 0.186 nan 4.420 nan 0.000 0.278 46 P C -0.327 176.931 177.300 -0.071 0.000 1.266 46 P CA -0.635 62.432 63.100 -0.054 0.000 0.807 46 P CB 1.150 32.851 31.700 0.002 0.000 1.094 47 N N 1.029 119.640 118.700 -0.149 0.000 2.488 47 N HA 0.189 4.929 4.740 0.000 0.000 0.274 47 N C -0.314 175.211 175.510 0.025 0.000 1.111 47 N CA -0.195 52.794 53.050 -0.100 0.000 0.974 47 N CB 0.496 38.842 38.487 -0.236 0.000 1.089 47 N HN 0.351 nan 8.380 nan 0.000 0.465 48 L N 2.890 124.142 121.223 0.047 0.000 2.272 48 L HA 0.272 4.612 4.340 0.000 0.000 0.284 48 L C -0.139 176.784 176.870 0.089 0.000 1.045 48 L CA -0.700 54.181 54.840 0.069 0.000 0.842 48 L CB 0.958 43.039 42.059 0.036 0.000 1.224 48 L HN 0.126 nan 8.230 nan 0.000 0.430 49 V N 5.495 125.486 119.914 0.129 0.000 2.370 49 V HA 0.180 4.300 4.120 0.000 0.000 0.257 49 V C -1.884 174.261 176.094 0.086 0.000 1.064 49 V CA -1.419 60.949 62.300 0.114 0.000 0.975 49 V CB 0.361 32.262 31.823 0.130 0.000 1.067 49 V HN 0.515 nan 8.190 nan 0.000 0.485 50 P HA 0.292 nan 4.420 nan 0.000 0.272 50 P C -0.322 177.039 177.300 0.102 0.000 1.240 50 P CA 0.032 63.174 63.100 0.070 0.000 0.791 50 P CB 0.691 32.417 31.700 0.043 0.000 0.978 51 S N 0.535 116.311 115.700 0.128 0.000 2.579 51 S HA 0.230 4.700 4.470 0.000 0.000 0.290 51 S C -0.053 174.612 174.600 0.108 0.000 1.123 51 S CA -0.564 57.702 58.200 0.110 0.000 0.894 51 S CB 0.128 63.380 63.200 0.087 0.000 1.095 51 S HN 0.391 nan 8.310 nan 0.000 0.450 52 I N 3.409 124.001 120.570 0.036 0.000 3.646 52 I HA 0.174 4.344 4.170 0.000 0.000 0.301 52 I C -0.183 175.943 176.117 0.016 0.000 1.276 52 I CA 1.022 62.318 61.300 -0.007 0.000 1.254 52 I CB -0.267 37.631 38.000 -0.169 0.000 1.020 52 I HN 0.663 nan 8.210 nan 0.000 0.473 53 T N -0.910 113.668 114.554 0.042 0.000 2.762 53 T HA 0.112 4.462 4.350 0.000 0.000 0.301 53 T C 0.761 175.501 174.700 0.067 0.000 1.299 53 T CA -0.640 61.487 62.100 0.047 0.000 1.005 53 T CB 1.103 69.998 68.868 0.046 0.000 1.377 53 T HN 0.126 nan 8.240 nan 0.000 0.504 54 N N 1.301 120.041 118.700 0.067 0.000 2.609 54 N HA -0.077 4.663 4.740 0.000 0.000 0.190 54 N C 0.182 175.775 175.510 0.139 0.000 1.157 54 N CA 0.425 53.529 53.050 0.091 0.000 0.918 54 N CB -0.017 38.514 38.487 0.074 0.000 0.978 54 N HN 0.763 nan 8.380 nan 0.000 0.448 55 K N -1.213 119.262 120.400 0.125 0.000 2.551 55 K HA 0.529 4.849 4.320 0.000 0.000 0.269 55 K C -1.420 175.312 176.600 0.220 0.000 0.949 55 K CA -0.932 55.437 56.287 0.137 0.000 0.849 55 K CB 2.493 35.008 32.500 0.026 0.000 1.411 55 K HN -0.064 nan 8.250 nan 0.000 0.432 56 R N 2.551 123.190 120.500 0.233 0.000 2.535 56 R HA 0.350 4.691 4.340 0.000 0.000 0.274 56 R C -1.072 175.192 176.300 -0.059 0.000 1.090 56 R CA -0.663 55.521 56.100 0.140 0.000 0.930 56 R CB 1.544 31.874 30.300 0.050 0.000 1.223 56 R HN 0.765 nan 8.270 nan 0.000 0.441 57 I N 3.961 124.312 120.570 -0.366 0.000 2.598 57 I HA 0.074 4.244 4.170 0.000 0.000 0.284 57 I C -0.032 175.842 176.117 -0.405 0.000 1.140 57 I CA 0.014 60.933 61.300 -0.635 0.000 1.420 57 I CB 1.169 38.686 38.000 -0.805 0.000 1.387 57 I HN 0.209 nan 8.210 nan 0.000 0.553 58 V N 5.857 125.390 119.914 -0.634 0.000 2.513 58 V HA 0.608 4.728 4.120 0.000 0.000 0.299 58 V C 0.449 176.063 176.094 -0.800 0.000 1.035 58 V CA -0.431 61.405 62.300 -0.774 0.000 0.889 58 V CB 1.854 32.927 31.823 -1.249 0.000 0.988 58 V HN 0.877 nan 8.190 nan 0.000 0.440 59 G N 2.520 110.905 108.800 -0.691 0.000 2.416 59 G HA2 0.497 4.457 3.960 0.000 0.000 0.324 59 G HA3 0.497 4.457 3.960 0.000 0.000 0.324 59 G C -0.936 173.492 174.900 -0.787 0.000 1.194 59 G CA -0.328 44.006 45.100 -1.277 0.000 0.922 59 G HN 0.805 nan 8.290 nan 0.000 0.467 60 C N 4.491 123.428 119.300 -0.605 0.000 2.301 60 C HA 0.562 5.022 4.460 0.000 0.000 0.323 60 C C 0.363 175.218 174.990 -0.225 0.000 1.265 60 C CA -0.886 57.981 59.018 -0.252 0.000 1.503 60 C CB -0.810 26.937 27.740 0.011 0.000 2.195 60 C HN 0.612 nan 8.230 nan 0.000 0.477 61 I N 7.672 128.146 120.570 -0.159 0.000 2.206 61 I HA 0.121 4.291 4.170 0.000 0.000 0.292 61 I C 1.516 177.602 176.117 -0.052 0.000 1.156 61 I CA -0.312 60.917 61.300 -0.118 0.000 1.356 61 I CB 0.046 37.989 38.000 -0.095 0.000 1.494 61 I HN 0.801 nan 8.210 nan 0.000 0.601 62 C N 2.457 121.734 119.300 -0.039 0.000 2.353 62 C HA -0.205 4.255 4.460 0.000 0.000 0.272 62 C C 1.324 176.309 174.990 -0.008 0.000 1.165 62 C CA 1.073 60.086 59.018 -0.008 0.000 1.786 62 C CB -1.008 26.726 27.740 -0.009 0.000 2.071 62 C HN 0.608 nan 8.230 nan 0.000 0.451 63 E N -0.815 119.376 120.200 -0.015 0.000 2.238 63 E HA 0.151 4.501 4.350 0.000 0.000 0.267 63 E C 0.378 176.970 176.600 -0.014 0.000 0.887 63 E CA -0.294 56.099 56.400 -0.011 0.000 0.769 63 E CB 1.412 31.107 29.700 -0.009 0.000 1.187 63 E HN 0.338 nan 8.360 nan 0.000 0.416 64 E N 1.957 122.150 120.200 -0.011 0.000 2.169 64 E HA -0.297 4.053 4.350 0.000 0.000 0.202 64 E C 0.437 177.030 176.600 -0.011 0.000 1.016 64 E CA 2.391 58.784 56.400 -0.010 0.000 0.817 64 E CB 0.217 29.913 29.700 -0.007 0.000 0.736 64 E HN 0.494 nan 8.360 nan 0.000 0.462 65 D N 0.441 120.836 120.400 -0.009 0.000 2.078 65 D HA -0.131 4.509 4.640 0.000 0.000 0.193 65 D C 0.216 176.510 176.300 -0.010 0.000 0.990 65 D CA 0.794 54.789 54.000 -0.007 0.000 0.827 65 D CB -0.465 40.332 40.800 -0.006 0.000 0.975 65 D HN 0.098 nan 8.370 nan 0.000 0.451 66 N N 0.368 119.059 118.700 -0.014 0.000 1.417 66 N HA -0.137 4.603 4.740 0.000 0.000 0.375 66 N C 0.827 176.328 175.510 -0.016 0.000 1.210 66 N CA 0.532 53.571 53.050 -0.018 0.000 0.781 66 N CB 0.179 38.648 38.487 -0.031 0.000 0.996 66 N HN 0.239 nan 8.380 nan 0.000 0.535 67 S N -0.175 115.520 115.700 -0.007 0.000 2.470 67 S HA 0.002 4.472 4.470 0.000 0.000 0.225 67 S C 0.604 175.206 174.600 0.004 0.000 1.006 67 S CA 0.228 58.429 58.200 0.001 0.000 0.934 67 S CB 0.200 63.404 63.200 0.008 0.000 0.778 67 S HN 0.444 nan 8.310 nan 0.000 0.517 68 T N 2.862 117.413 114.554 -0.006 0.000 2.767 68 T HA 0.591 4.941 4.350 0.000 0.000 0.288 68 T C -0.541 174.119 174.700 -0.066 0.000 0.963 68 T CA -0.516 61.579 62.100 -0.007 0.000 1.019 68 T CB 1.620 70.490 68.868 0.002 0.000 0.923 68 T HN 0.074 nan 8.240 nan 0.000 0.468 69 V N 4.829 124.679 119.914 -0.105 0.000 2.427 69 V HA 0.368 4.488 4.120 0.000 0.000 0.286 69 V C 0.049 175.855 176.094 -0.480 0.000 1.034 69 V CA -1.011 61.074 62.300 -0.359 0.000 0.893 69 V CB 1.368 32.876 31.823 -0.525 0.000 0.982 69 V HN 0.732 nan 8.190 nan 0.000 0.452 70 I N 4.020 124.322 120.570 -0.447 0.000 2.312 70 I HA 0.294 4.464 4.170 0.000 0.000 0.291 70 I C -0.383 175.524 176.117 -0.350 0.000 1.031 70 I CA -0.417 60.742 61.300 -0.236 0.000 1.293 70 I CB 0.649 38.624 38.000 -0.041 0.000 1.403 70 I HN 0.658 nan 8.210 nan 0.000 0.484 71 W N 8.295 129.595 121.300 -0.000 0.000 2.512 71 W HA 0.626 5.286 4.660 0.000 0.000 0.335 71 W C -0.291 176.227 176.519 -0.001 0.000 1.088 71 W CA -0.511 56.745 57.345 -0.149 0.000 1.236 71 W CB 1.220 30.557 29.460 -0.206 0.000 1.307 71 W HN 0.368 nan 8.180 nan 0.000 0.567 72 F N -0.522 119.425 119.950 -0.005 0.000 2.725 72 F HA 0.449 4.976 4.527 0.000 0.000 0.311 72 F C -1.454 174.267 175.800 -0.132 0.000 1.121 72 F CA -2.449 55.521 58.000 -0.050 0.000 0.978 72 F CB 0.244 39.235 39.000 -0.015 0.000 1.274 72 F HN 0.296 nan 8.300 nan 0.000 0.440 73 W N 3.702 125.055 121.300 0.089 0.000 2.216 73 W HA 0.551 5.211 4.660 0.000 0.000 0.326 73 W C -0.451 176.045 176.519 -0.038 0.000 1.319 73 W CA -0.504 56.768 57.345 -0.121 0.000 1.213 73 W CB 0.969 30.260 29.460 -0.283 0.000 1.171 73 W HN 0.568 nan 8.180 nan 0.000 0.557 74 L N 5.296 126.581 121.223 0.104 0.000 2.298 74 L HA 0.349 4.689 4.340 0.000 0.000 0.284 74 L C -0.057 176.872 176.870 0.098 0.000 1.013 74 L CA -0.609 54.333 54.840 0.170 0.000 0.824 74 L CB 0.420 42.548 42.059 0.114 0.000 1.221 74 L HN 0.469 nan 8.230 nan 0.000 0.418 75 H N 3.498 122.697 119.070 0.215 0.000 2.559 75 H HA 0.232 4.788 4.556 0.000 0.000 0.343 75 H C -0.545 174.854 175.328 0.117 0.000 1.209 75 H CA -0.759 55.377 56.048 0.146 0.000 1.287 75 H CB 1.879 31.703 29.762 0.104 0.000 1.650 75 H HN 0.420 nan 8.280 nan 0.000 0.567 76 K N 0.867 121.408 120.400 0.236 0.000 2.416 76 K HA 0.270 4.590 4.320 0.000 0.000 0.283 76 K C 0.201 176.873 176.600 0.120 0.000 1.037 76 K CA 0.608 56.982 56.287 0.144 0.000 0.995 76 K CB 0.074 32.635 32.500 0.103 0.000 0.938 76 K HN 0.931 nan 8.250 nan 0.000 0.475 77 G N 3.059 111.923 108.800 0.105 0.000 2.240 77 G HA2 -0.124 3.836 3.960 0.000 0.000 0.199 77 G HA3 -0.124 3.836 3.960 0.000 0.000 0.199 77 G C -1.377 173.578 174.900 0.090 0.000 1.342 77 G CA -0.835 44.315 45.100 0.083 0.000 1.145 77 G HN 0.538 nan 8.290 nan 0.000 0.477 78 E N 1.023 121.273 120.200 0.083 0.000 2.414 78 E HA 0.449 4.799 4.350 0.000 0.000 0.263 78 E C 0.925 177.599 176.600 0.123 0.000 1.000 78 E CA 0.464 56.916 56.400 0.087 0.000 0.914 78 E CB 1.152 30.896 29.700 0.072 0.000 0.948 78 E HN 1.068 nan 8.360 nan 0.000 0.444 79 A N 4.066 126.966 122.820 0.133 0.000 2.567 79 A HA -0.063 4.257 4.320 0.000 0.000 0.240 79 A C 0.368 178.075 177.584 0.205 0.000 1.053 79 A CA 0.511 52.660 52.037 0.186 0.000 0.755 79 A CB 0.082 19.200 19.000 0.196 0.000 0.978 79 A HN 0.551 nan 8.150 nan 0.000 0.507 80 Q N 0.791 120.720 119.800 0.215 0.000 2.194 80 Q HA 0.654 4.994 4.340 0.000 0.000 0.245 80 Q C -0.582 175.454 176.000 0.059 0.000 0.993 80 Q CA -0.663 55.225 55.803 0.141 0.000 0.930 80 Q CB 1.481 30.325 28.738 0.177 0.000 1.238 80 Q HN 0.766 nan 8.270 nan 0.000 0.486 81 R N -0.109 120.322 120.500 -0.115 0.000 2.575 81 R HA 0.326 4.666 4.340 0.000 0.000 0.293 81 R C -1.075 174.999 176.300 -0.377 0.000 0.983 81 R CA -0.686 55.276 56.100 -0.230 0.000 0.887 81 R CB 1.647 31.733 30.300 -0.357 0.000 1.184 81 R HN 0.695 nan 8.270 nan 0.000 0.445 82 C N 5.155 124.309 119.300 -0.244 0.000 2.419 82 C HA 0.048 4.508 4.460 0.000 0.000 0.398 82 C C -0.893 173.919 174.990 -0.297 0.000 1.498 82 C CA -1.195 57.603 59.018 -0.367 0.000 1.494 82 C CB 0.025 27.823 27.740 0.097 0.000 2.485 82 C HN 0.701 nan 8.230 nan 0.000 0.608 83 P HA -0.122 nan 4.420 nan 0.000 0.218 83 P C 1.452 178.692 177.300 -0.101 0.000 1.146 83 P CA 2.289 65.276 63.100 -0.189 0.000 0.813 83 P CB -0.007 31.603 31.700 -0.149 0.000 0.778 84 S N -2.225 113.430 115.700 -0.075 0.000 2.503 84 S HA 0.009 4.479 4.470 0.000 0.000 0.215 84 S C 1.399 175.979 174.600 -0.033 0.000 1.003 84 S CA 0.568 58.744 58.200 -0.040 0.000 0.910 84 S CB -1.061 62.126 63.200 -0.023 0.000 0.790 84 S HN 0.350 nan 8.310 nan 0.000 0.514 85 C N -1.148 118.130 119.300 -0.037 0.000 3.613 85 C HA 0.803 5.263 4.460 0.000 0.000 0.277 85 C C 1.579 176.545 174.990 -0.041 0.000 2.235 85 C CA -0.745 58.258 59.018 -0.025 0.000 1.657 85 C CB -0.422 27.316 27.740 -0.003 0.000 3.412 85 C HN 0.821 nan 8.230 nan 0.000 0.432 86 G N 1.887 110.637 108.800 -0.083 0.000 2.687 86 G HA2 -0.117 3.843 3.960 0.000 0.000 0.303 86 G HA3 -0.117 3.843 3.960 0.000 0.000 0.303 86 G C 0.236 175.035 174.900 -0.170 0.000 1.209 86 G CA 1.107 46.120 45.100 -0.145 0.000 0.968 86 G HN 2.020 nan 8.290 nan 0.000 0.549 87 T N 0.717 115.193 114.554 -0.129 0.000 0.582 87 T HA -0.100 4.250 4.350 0.000 0.000 0.769 87 T C -0.088 174.456 174.700 -0.259 0.000 0.992 87 T CA 1.585 63.620 62.100 -0.108 0.000 4.053 87 T CB -0.797 68.082 68.868 0.019 0.000 2.289 87 T HN 1.166 nan 8.240 nan 0.000 0.395 88 H N 1.289 120.223 119.070 -0.227 0.000 2.487 88 H HA 0.608 5.164 4.556 0.000 0.000 0.333 88 H C -0.294 174.782 175.328 -0.419 0.000 1.114 88 H CA -0.103 55.837 56.048 -0.179 0.000 1.310 88 H CB 0.622 30.328 29.762 -0.093 0.000 1.462 88 H HN 0.624 nan 8.280 nan 0.000 0.516 89 Y N 1.061 121.471 120.300 0.184 0.000 2.373 89 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 89 Y C -0.287 175.708 175.900 0.158 0.000 0.979 89 Y CA -1.002 57.198 58.100 0.167 0.000 1.080 89 Y CB 1.825 40.413 38.460 0.214 0.000 1.190 89 Y HN 0.444 nan 8.280 nan 0.000 0.446 90 K N 3.104 123.647 120.400 0.237 0.000 2.463 90 K HA 0.526 4.846 4.320 0.000 0.000 0.255 90 K C -1.603 175.088 176.600 0.152 0.000 0.942 90 K CA -0.600 55.789 56.287 0.171 0.000 0.814 90 K CB 1.052 33.616 32.500 0.108 0.000 1.122 90 K HN 0.605 nan 8.250 nan 0.000 0.425 91 L N 3.811 125.124 121.223 0.149 0.000 2.467 91 L HA 0.414 4.754 4.340 0.000 0.000 0.270 91 L C -0.779 176.146 176.870 0.091 0.000 1.205 91 L CA 0.313 55.227 54.840 0.123 0.000 0.828 91 L CB 1.020 43.156 42.059 0.127 0.000 1.101 91 L HN 0.534 nan 8.230 nan 0.000 0.479 92 V N 3.605 123.565 119.914 0.077 0.000 3.087 92 V HA 0.484 4.604 4.120 0.000 0.000 0.306 92 V C -2.428 173.697 176.094 0.053 0.000 1.187 92 V CA -1.227 61.105 62.300 0.054 0.000 0.999 92 V CB 2.449 34.297 31.823 0.040 0.000 1.049 92 V HN 0.759 nan 8.190 nan 0.000 0.431 93 P HA 0.156 nan 4.420 nan 0.000 0.275 93 P C -0.640 176.684 177.300 0.039 0.000 1.227 93 P CA -0.007 63.120 63.100 0.046 0.000 0.781 93 P CB 0.605 32.321 31.700 0.027 0.000 0.906 94 H N 2.611 121.665 119.070 -0.026 0.000 2.745 94 H HA -0.002 4.554 4.556 0.000 0.000 0.373 94 H C 0.512 175.796 175.328 -0.074 0.000 1.226 94 H CA 0.554 56.571 56.048 -0.052 0.000 1.435 94 H CB 1.113 30.837 29.762 -0.063 0.000 1.461 94 H HN 0.394 nan 8.280 nan 0.000 0.616 95 Q N 1.930 121.304 119.800 -0.710 0.000 2.968 95 Q HA 0.130 4.470 4.340 0.000 0.000 0.245 95 Q C 1.147 176.989 176.000 -0.263 0.000 1.136 95 Q CA -0.262 55.313 55.803 -0.379 0.000 0.410 95 Q CB -0.471 28.070 28.738 -0.327 0.000 5.262 95 Q HN 0.460 nan 8.270 nan 0.000 0.356 96 L N 1.723 122.780 121.223 -0.277 0.000 3.327 96 L HA 0.087 4.427 4.340 0.000 0.000 0.271 96 L C 1.111 177.952 176.870 -0.048 0.000 1.182 96 L CA 0.822 55.567 54.840 -0.159 0.000 0.964 96 L CB -2.132 39.891 42.059 -0.060 0.000 1.300 96 L HN 0.551 nan 8.230 nan 0.000 0.416 97 A N -0.216 122.620 122.820 0.027 0.000 2.603 97 A HA -0.076 4.244 4.320 0.000 0.000 0.179 97 A C 0.927 178.722 177.584 0.351 0.000 1.156 97 A CA 1.043 53.121 52.037 0.068 0.000 0.871 97 A CB -0.825 18.169 19.000 -0.011 0.000 0.884 97 A HN 0.747 nan 8.150 nan 0.000 0.553 98 H N 0.000 119.127 119.070 0.095 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.106 56.048 0.096 0.000 1.023 98 H CB 0.000 29.803 29.762 0.068 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496