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 2qox_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 0.000 177.524 177.584 -0.100 0.000 1.274 1 A CA 0.000 51.731 52.037 -0.510 0.000 0.836 1 A CB 0.000 18.208 19.000 -1.320 0.000 0.831 2 A N 2.522 125.461 122.820 0.198 0.000 2.316 2 A HA 0.536 4.856 4.320 -0.000 0.000 0.311 2 A C 1.044 178.822 177.584 0.323 0.000 1.339 2 A CA -0.314 51.847 52.037 0.208 0.000 0.960 2 A CB 0.095 19.161 19.000 0.110 0.000 1.152 2 A HN 0.711 nan 8.150 nan 0.000 0.547 3 K N 1.342 121.932 120.400 0.316 0.000 2.147 3 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 3 K C 0.022 176.625 176.600 0.004 0.000 1.049 3 K CA 1.053 57.427 56.287 0.144 0.000 0.936 3 K CB -0.091 32.485 32.500 0.127 0.000 0.722 3 K HN 0.629 nan 8.250 nan 0.000 0.446 4 I N 1.845 122.437 120.570 0.037 0.000 2.439 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 4 I C 0.523 176.651 176.117 0.017 0.000 1.021 4 I CA -0.623 60.684 61.300 0.012 0.000 1.091 4 I CB 1.448 39.460 38.000 0.020 0.000 1.242 4 I HN -0.061 nan 8.210 nan 0.000 0.439 5 R N 3.481 123.982 120.500 0.001 0.000 2.879 5 R HA 0.296 4.636 4.340 -0.000 0.000 0.219 5 R C 1.150 177.454 176.300 0.007 0.000 1.167 5 R CA -0.364 55.738 56.100 0.004 0.000 1.062 5 R CB 0.316 30.608 30.300 -0.012 0.000 1.093 5 R HN 0.503 nan 8.270 nan 0.000 0.510 6 R N 1.027 121.529 120.500 0.004 0.000 1.583 6 R HA -0.067 4.273 4.340 -0.000 0.000 0.125 6 R C -0.232 176.072 176.300 0.007 0.000 0.977 6 R CA 1.234 57.337 56.100 0.005 0.000 1.738 6 R CB -0.897 29.405 30.300 0.003 0.000 0.679 6 R HN 0.650 nan 8.270 nan 0.000 0.652 7 D N 1.189 121.593 120.400 0.007 0.000 2.598 7 D HA 0.073 4.713 4.640 -0.000 0.000 0.231 7 D C -0.677 175.633 176.300 0.017 0.000 1.127 7 D CA 0.038 54.045 54.000 0.011 0.000 1.126 7 D CB -0.013 40.792 40.800 0.009 0.000 1.124 7 D HN 0.196 nan 8.370 nan 0.000 0.485 8 D N 0.814 121.228 120.400 0.023 0.000 2.311 8 D HA 0.346 4.986 4.640 -0.000 0.000 0.278 8 D C -0.078 176.258 176.300 0.059 0.000 1.189 8 D CA -0.209 53.814 54.000 0.038 0.000 1.117 8 D CB 0.209 41.030 40.800 0.036 0.000 1.168 8 D HN 0.328 nan 8.370 nan 0.000 0.509 9 E N 0.468 120.719 120.200 0.086 0.000 2.665 9 E HA 0.272 4.622 4.350 -0.000 0.000 0.396 9 E C -0.957 175.726 176.600 0.138 0.000 1.050 9 E CA -0.315 56.148 56.400 0.104 0.000 0.731 9 E CB -0.067 29.723 29.700 0.151 0.000 1.568 9 E HN 0.191 nan 8.360 nan 0.000 0.385 10 V N 0.868 120.831 119.914 0.083 0.000 3.751 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.274 10 V C 0.907 177.035 176.094 0.057 0.000 0.960 10 V CA -0.132 62.221 62.300 0.088 0.000 0.960 10 V CB 0.859 32.711 31.823 0.050 0.000 1.244 10 V HN 0.656 nan 8.190 nan 0.000 0.417 11 I N -1.565 119.034 120.570 0.048 0.000 4.916 11 I HA 0.329 4.499 4.170 -0.000 0.000 0.335 11 I C 0.130 176.244 176.117 -0.006 0.000 1.274 11 I CA 0.568 61.867 61.300 -0.001 0.000 1.365 11 I CB 1.231 39.281 38.000 0.084 0.000 1.395 11 I HN 0.719 nan 8.210 nan 0.000 0.485 12 V N 1.838 121.760 119.914 0.014 0.000 3.471 12 V HA -0.282 3.838 4.120 -0.000 0.000 0.497 12 V C -0.018 176.082 176.094 0.011 0.000 0.682 12 V CA 0.454 62.759 62.300 0.008 0.000 2.046 12 V CB -0.722 31.097 31.823 -0.006 0.000 2.481 12 V HN 0.314 nan 8.190 nan 0.000 0.506 13 L N 2.032 123.261 121.223 0.011 0.000 3.259 13 L HA 0.397 4.737 4.340 -0.000 0.000 0.292 13 L C 0.613 177.487 176.870 0.007 0.000 1.219 13 L CA 1.243 56.090 54.840 0.011 0.000 1.035 13 L CB 1.100 43.169 42.059 0.015 0.000 1.424 13 L HN 0.857 nan 8.230 nan 0.000 0.603 14 T N -0.995 113.562 114.554 0.005 0.000 2.910 14 T HA 0.687 5.037 4.350 -0.000 0.000 0.279 14 T C 0.879 175.579 174.700 0.001 0.000 0.989 14 T CA 0.093 62.195 62.100 0.003 0.000 0.968 14 T CB 1.174 70.044 68.868 0.004 0.000 1.135 14 T HN 0.201 nan 8.240 nan 0.000 0.562 15 G N 0.513 109.313 108.800 0.001 0.000 2.447 15 G HA2 0.305 4.265 3.960 -0.000 0.000 0.269 15 G HA3 0.305 4.265 3.960 -0.000 0.000 0.269 15 G C 0.515 175.414 174.900 -0.003 0.000 1.455 15 G CA 0.453 45.553 45.100 -0.001 0.000 1.061 15 G HN 0.895 nan 8.290 nan 0.000 0.545 16 K N -1.765 118.633 120.400 -0.003 0.000 9.075 16 K HA -0.212 4.108 4.320 -0.000 0.000 0.427 16 K C 0.070 176.665 176.600 -0.008 0.000 0.528 16 K CA 2.283 58.568 56.287 -0.005 0.000 1.510 16 K CB -1.505 30.993 32.500 -0.003 0.000 0.798 16 K HN 0.515 nan 8.250 nan 0.000 1.089 17 D N 1.929 122.323 120.400 -0.010 0.000 2.772 17 D HA 0.189 4.829 4.640 -0.000 0.000 0.273 17 D C 0.822 177.113 176.300 -0.016 0.000 1.233 17 D CA -0.125 53.866 54.000 -0.015 0.000 0.984 17 D CB 1.075 41.864 40.800 -0.017 0.000 1.000 17 D HN 0.163 nan 8.370 nan 0.000 0.514 18 K N 0.655 121.047 120.400 -0.014 0.000 2.412 18 K HA 0.051 4.371 4.320 -0.000 0.000 0.245 18 K C 1.002 177.590 176.600 -0.020 0.000 1.054 18 K CA 0.125 56.405 56.287 -0.012 0.000 1.116 18 K CB -0.490 32.005 32.500 -0.008 0.000 1.437 18 K HN 0.365 nan 8.250 nan 0.000 0.542 19 G N 2.243 111.032 108.800 -0.019 0.000 2.279 19 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.285 19 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.285 19 G C -0.209 174.658 174.900 -0.054 0.000 0.910 19 G CA 0.649 45.731 45.100 -0.030 0.000 1.477 19 G HN 0.388 nan 8.290 nan 0.000 0.385 20 K N 2.008 122.364 120.400 -0.073 0.000 2.579 20 K HA 0.238 4.558 4.320 -0.000 0.000 0.257 20 K C 0.014 176.539 176.600 -0.126 0.000 0.950 20 K CA -0.796 55.432 56.287 -0.099 0.000 0.862 20 K CB 1.436 33.896 32.500 -0.066 0.000 1.317 20 K HN 0.477 nan 8.250 nan 0.000 0.436 21 R N 1.489 121.869 120.500 -0.200 0.000 2.500 21 R HA 0.682 5.022 4.340 -0.000 0.000 0.275 21 R C -0.013 176.212 176.300 -0.125 0.000 1.051 21 R CA -0.551 55.416 56.100 -0.222 0.000 1.088 21 R CB 1.562 31.603 30.300 -0.432 0.000 1.063 21 R HN 0.717 nan 8.270 nan 0.000 0.511 22 G N 0.946 109.700 108.800 -0.077 0.000 2.646 22 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 22 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 22 G C -1.582 173.310 174.900 -0.014 0.000 1.445 22 G CA -0.971 44.103 45.100 -0.042 0.000 0.814 22 G HN 0.227 nan 8.290 nan 0.000 0.495 23 K N 0.828 121.224 120.400 -0.007 0.000 2.273 23 K HA 0.416 4.736 4.320 -0.000 0.000 0.287 23 K C 0.277 176.881 176.600 0.006 0.000 1.089 23 K CA -0.402 55.888 56.287 0.006 0.000 0.909 23 K CB 1.439 33.942 32.500 0.005 0.000 1.123 23 K HN 0.259 nan 8.250 nan 0.000 0.473 24 V N 5.397 125.319 119.914 0.013 0.000 2.450 24 V HA -0.121 3.999 4.120 -0.000 0.000 0.264 24 V C 1.421 177.520 176.094 0.008 0.000 0.996 24 V CA 0.386 62.692 62.300 0.012 0.000 1.138 24 V CB -0.649 31.184 31.823 0.017 0.000 1.051 24 V HN 0.719 nan 8.190 nan 0.000 0.470 25 K N 3.748 124.151 120.400 0.005 0.000 1.977 25 K HA -0.140 4.180 4.320 -0.000 0.000 0.218 25 K C 0.628 177.231 176.600 0.004 0.000 1.051 25 K CA 2.068 58.358 56.287 0.004 0.000 0.953 25 K CB -0.036 32.465 32.500 0.001 0.000 0.727 25 K HN 0.974 nan 8.250 nan 0.000 0.445 26 N N -0.910 117.793 118.700 0.005 0.000 2.812 26 N HA 0.126 4.866 4.740 -0.000 0.000 0.262 26 N C -0.992 174.522 175.510 0.006 0.000 1.241 26 N CA -0.550 52.503 53.050 0.005 0.000 0.854 26 N CB 1.514 40.003 38.487 0.004 0.000 1.506 26 N HN -0.134 nan 8.380 nan 0.000 0.576 27 V N 2.970 122.889 119.914 0.008 0.000 2.928 27 V HA 0.078 4.198 4.120 -0.000 0.000 0.307 27 V C -0.007 176.091 176.094 0.008 0.000 1.105 27 V CA 0.477 62.783 62.300 0.010 0.000 1.223 27 V CB 0.513 32.343 31.823 0.013 0.000 0.930 27 V HN 0.623 nan 8.190 nan 0.000 0.499 28 L N 5.944 127.172 121.223 0.008 0.000 2.322 28 L HA 0.374 4.714 4.340 -0.000 0.000 0.279 28 L C 1.547 178.421 176.870 0.007 0.000 1.036 28 L CA 0.056 54.900 54.840 0.006 0.000 0.807 28 L CB 2.016 44.078 42.059 0.006 0.000 1.226 28 L HN 0.957 nan 8.230 nan 0.000 0.433 29 S N -0.631 115.073 115.700 0.005 0.000 2.419 29 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 29 S C 1.816 176.419 174.600 0.005 0.000 1.019 29 S CA 1.234 59.437 58.200 0.005 0.000 0.982 29 S CB -0.465 62.737 63.200 0.003 0.000 0.789 29 S HN 0.825 nan 8.310 nan 0.000 0.490 30 S N 0.976 116.679 115.700 0.005 0.000 2.465 30 S HA 0.237 4.707 4.470 -0.000 0.000 0.241 30 S C 1.801 176.405 174.600 0.006 0.000 1.000 30 S CA 1.089 59.292 58.200 0.005 0.000 0.964 30 S CB -0.939 62.264 63.200 0.005 0.000 0.763 30 S HN 1.488 nan 8.310 nan 0.000 0.512 31 G N 0.609 109.414 108.800 0.008 0.000 2.284 31 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 31 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 31 G C -0.088 174.818 174.900 0.011 0.000 1.009 31 G CA -0.152 44.953 45.100 0.010 0.000 0.625 31 G HN 0.593 nan 8.290 nan 0.000 0.501 32 K N 1.373 121.779 120.400 0.009 0.000 2.276 32 K HA 0.569 4.889 4.320 -0.000 0.000 0.283 32 K C 0.696 177.302 176.600 0.009 0.000 1.044 32 K CA -0.036 56.256 56.287 0.009 0.000 0.944 32 K CB 2.376 34.880 32.500 0.007 0.000 1.012 32 K HN 0.620 nan 8.250 nan 0.000 0.472 33 V N 0.316 120.236 119.914 0.010 0.000 3.109 33 V HA 0.576 4.696 4.120 -0.000 0.000 0.317 33 V C -0.163 175.936 176.094 0.007 0.000 1.074 33 V CA -0.886 61.420 62.300 0.010 0.000 1.033 33 V CB 0.920 32.751 31.823 0.013 0.000 1.111 33 V HN 0.622 nan 8.190 nan 0.000 0.458 34 I N 2.294 122.867 120.570 0.006 0.000 2.466 34 I HA 0.461 4.631 4.170 -0.000 0.000 0.279 34 I C -0.594 175.524 176.117 0.003 0.000 1.033 34 I CA -0.712 60.590 61.300 0.004 0.000 1.123 34 I CB 1.546 39.547 38.000 0.003 0.000 1.237 34 I HN 0.465 nan 8.210 nan 0.000 0.460 35 V N 3.424 123.338 119.914 0.001 0.000 2.567 35 V HA 0.256 4.376 4.120 -0.000 0.000 0.289 35 V C 0.536 176.626 176.094 -0.006 0.000 1.049 35 V CA -0.807 61.492 62.300 -0.001 0.000 0.969 35 V CB 1.516 33.337 31.823 -0.003 0.000 0.995 35 V HN 0.772 nan 8.190 nan 0.000 0.471 36 E N 2.998 123.194 120.200 -0.007 0.000 2.415 36 E HA 0.290 4.640 4.350 -0.000 0.000 0.260 36 E C 0.953 177.544 176.600 -0.015 0.000 1.016 36 E CA 0.622 57.016 56.400 -0.010 0.000 0.924 36 E CB 0.168 29.863 29.700 -0.009 0.000 0.961 36 E HN 1.250 nan 8.360 nan 0.000 0.459 37 G N 4.841 113.632 108.800 -0.014 0.000 2.325 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.274 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.274 37 G C 0.121 175.008 174.900 -0.021 0.000 0.921 37 G CA 0.554 45.643 45.100 -0.018 0.000 1.340 37 G HN 0.594 nan 8.290 nan 0.000 0.447 38 I N -0.788 119.771 120.570 -0.017 0.000 4.887 38 I HA 0.309 4.479 4.170 -0.000 0.000 0.349 38 I C 0.571 176.680 176.117 -0.014 0.000 1.266 38 I CA -0.113 61.176 61.300 -0.018 0.000 1.376 38 I CB 0.564 38.553 38.000 -0.017 0.000 1.556 38 I HN 0.358 nan 8.210 nan 0.000 0.530 39 N N 0.826 119.520 118.700 -0.011 0.000 2.570 39 N HA 0.168 4.908 4.740 -0.000 0.000 0.261 39 N C -0.994 174.512 175.510 -0.007 0.000 1.540 39 N CA -0.055 52.991 53.050 -0.008 0.000 0.959 39 N CB 0.435 38.920 38.487 -0.004 0.000 1.449 39 N HN -0.012 nan 8.380 nan 0.000 0.519 40 L N 0.142 121.359 121.223 -0.010 0.000 2.476 40 L HA 0.279 4.619 4.340 -0.000 0.000 0.264 40 L C 1.611 178.475 176.870 -0.010 0.000 1.224 40 L CA 0.109 54.943 54.840 -0.012 0.000 0.821 40 L CB 0.288 42.337 42.059 -0.016 0.000 1.101 40 L HN 0.052 nan 8.230 nan 0.000 0.488 41 V N -1.902 118.004 119.914 -0.012 0.000 7.035 41 V HA 0.714 4.834 4.120 -0.000 0.000 0.234 41 V C -0.188 175.889 176.094 -0.028 0.000 1.636 41 V CA -0.515 61.779 62.300 -0.011 0.000 0.731 41 V CB 0.542 32.366 31.823 0.000 0.000 1.817 41 V HN 0.631 nan 8.190 nan 0.000 0.333 42 K N 0.127 120.503 120.400 -0.040 0.000 3.341 42 K HA 0.232 4.552 4.320 -0.000 0.000 0.149 42 K C -0.498 176.003 176.600 -0.166 0.000 1.326 42 K CA -0.082 56.143 56.287 -0.103 0.000 0.719 42 K CB -0.305 32.128 32.500 -0.111 0.000 1.017 42 K HN 0.580 nan 8.250 nan 0.000 0.405 43 K N 1.098 121.458 120.400 -0.066 0.000 2.489 43 K HA 0.023 4.343 4.320 -0.000 0.000 0.278 43 K C -0.651 175.919 176.600 -0.051 0.000 1.000 43 K CA 0.262 56.559 56.287 0.017 0.000 1.012 43 K CB 0.284 32.806 32.500 0.037 0.000 0.903 43 K HN 0.365 nan 8.250 nan 0.000 0.485 44 H N 2.643 121.712 119.070 -0.002 0.000 2.640 44 H HA 0.071 4.627 4.556 -0.000 0.000 0.220 44 H C 0.180 175.507 175.328 -0.001 0.000 1.852 44 H CA -0.211 55.836 56.048 -0.002 0.000 1.275 44 H CB -0.215 29.546 29.762 -0.001 0.000 1.675 44 H HN 0.317 nan 8.280 nan 0.000 0.523 45 Q N 2.640 122.485 119.800 0.074 0.000 2.388 45 Q HA -0.086 4.254 4.340 -0.000 0.000 0.302 45 Q C -0.035 175.992 176.000 0.045 0.000 1.149 45 Q CA 0.428 56.260 55.803 0.048 0.000 1.014 45 Q CB 0.316 29.067 28.738 0.021 0.000 1.072 45 Q HN 0.445 nan 8.270 nan 0.000 0.395 46 K N 6.404 126.830 120.400 0.043 0.000 2.249 46 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 46 K C -2.123 174.489 176.600 0.020 0.000 1.033 46 K CA -1.491 54.815 56.287 0.032 0.000 0.946 46 K CB 0.770 33.285 32.500 0.025 0.000 1.005 46 K HN 0.496 nan 8.250 nan 0.000 0.469 47 P HA -0.060 nan 4.420 nan 0.000 0.271 47 P C -0.442 176.864 177.300 0.009 0.000 1.244 47 P CA -0.269 62.838 63.100 0.011 0.000 0.793 47 P CB 0.662 32.367 31.700 0.009 0.000 0.984 48 V N 1.923 121.841 119.914 0.007 0.000 2.225 48 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 48 V C -2.289 173.808 176.094 0.004 0.000 1.067 48 V CA -2.560 59.743 62.300 0.005 0.000 0.903 48 V CB 0.135 31.961 31.823 0.005 0.000 1.136 48 V HN 0.355 nan 8.190 nan 0.000 0.456 49 P HA 0.008 nan 4.420 nan 0.000 0.170 49 P C -0.053 177.248 177.300 0.003 0.000 0.837 49 P CA 1.141 64.243 63.100 0.003 0.000 1.279 49 P CB -0.280 31.422 31.700 0.003 0.000 1.424 50 A N 3.099 125.920 122.820 0.003 0.000 2.942 50 A HA 0.324 4.644 4.320 -0.000 0.000 0.229 50 A C -0.275 177.311 177.584 0.002 0.000 1.326 50 A CA -0.437 51.601 52.037 0.002 0.000 1.355 50 A CB -0.546 18.456 19.000 0.002 0.000 1.231 50 A HN 0.357 nan 8.150 nan 0.000 0.851 51 L N -0.239 120.985 121.223 0.002 0.000 0.595 51 L HA -0.257 4.083 4.340 -0.000 0.000 0.356 51 L C 0.203 177.074 176.870 0.002 0.000 1.004 51 L CA 1.076 55.917 54.840 0.002 0.000 1.223 51 L CB -0.082 41.978 42.059 0.001 0.000 0.049 51 L HN 1.034 nan 8.230 nan 0.000 0.097 52 N N 0.934 119.635 118.700 0.002 0.000 2.725 52 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 52 N C -0.165 175.347 175.510 0.002 0.000 1.031 52 N CA 1.380 54.431 53.050 0.002 0.000 0.720 52 N CB -0.466 38.022 38.487 0.001 0.000 0.930 52 N HN 0.546 nan 8.380 nan 0.000 0.543 53 Q N -1.268 118.533 119.800 0.003 0.000 2.788 53 Q HA 0.306 4.646 4.340 -0.000 0.000 0.285 53 Q C -2.058 173.944 176.000 0.005 0.000 1.063 53 Q CA -1.462 54.344 55.803 0.004 0.000 0.958 53 Q CB 1.184 29.925 28.738 0.004 0.000 1.211 53 Q HN 0.206 nan 8.270 nan 0.000 0.478 54 P HA -0.028 nan 4.420 nan 0.000 0.210 54 P C 0.798 178.102 177.300 0.006 0.000 1.192 54 P CA 1.958 65.060 63.100 0.004 0.000 0.913 54 P CB 0.233 31.934 31.700 0.002 0.000 0.774 55 G N -1.091 107.713 108.800 0.007 0.000 2.516 55 G HA2 0.274 4.234 3.960 -0.000 0.000 0.220 55 G HA3 0.274 4.234 3.960 -0.000 0.000 0.220 55 G C 0.246 175.152 174.900 0.010 0.000 1.165 55 G CA 0.028 45.135 45.100 0.013 0.000 1.013 55 G HN 0.693 nan 8.290 nan 0.000 0.590 56 G N -1.012 107.797 108.800 0.015 0.000 2.804 56 G HA2 0.156 4.116 3.960 -0.000 0.000 0.230 56 G HA3 0.156 4.116 3.960 -0.000 0.000 0.230 56 G C 0.097 174.993 174.900 -0.007 0.000 1.386 56 G CA 0.223 45.327 45.100 0.006 0.000 0.875 56 G HN 1.600 nan 8.290 nan 0.000 0.557 57 I N -0.605 119.937 120.570 -0.047 0.000 2.499 57 I HA 0.551 4.721 4.170 -0.000 0.000 0.296 57 I C 0.306 176.374 176.117 -0.082 0.000 0.992 57 I CA -0.904 60.329 61.300 -0.113 0.000 1.297 57 I CB 1.738 39.603 38.000 -0.223 0.000 1.410 57 I HN 0.368 nan 8.210 nan 0.000 0.507 58 V N 4.303 124.167 119.914 -0.083 0.000 2.567 58 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 58 V C -0.287 175.773 176.094 -0.055 0.000 1.047 58 V CA -0.708 61.559 62.300 -0.054 0.000 0.880 58 V CB 1.611 33.416 31.823 -0.030 0.000 1.009 58 V HN 0.748 nan 8.190 nan 0.000 0.429 59 E N 4.176 124.345 120.200 -0.051 0.000 2.070 59 E HA 0.442 4.792 4.350 -0.000 0.000 0.282 59 E C -0.456 176.128 176.600 -0.028 0.000 1.104 59 E CA -0.251 56.123 56.400 -0.043 0.000 0.876 59 E CB 0.798 30.473 29.700 -0.041 0.000 1.055 59 E HN 0.604 nan 8.360 nan 0.000 0.401 60 K N 2.640 123.027 120.400 -0.021 0.000 2.395 60 K HA 0.277 4.597 4.320 -0.000 0.000 0.245 60 K C -0.519 176.074 176.600 -0.011 0.000 1.017 60 K CA -0.762 55.517 56.287 -0.014 0.000 0.852 60 K CB 1.201 33.695 32.500 -0.010 0.000 1.311 60 K HN 0.278 nan 8.250 nan 0.000 0.452 61 E N -0.033 120.162 120.200 -0.008 0.000 2.410 61 E HA 0.165 4.515 4.350 -0.000 0.000 0.255 61 E C -0.237 176.361 176.600 -0.003 0.000 1.194 61 E CA 0.541 56.937 56.400 -0.006 0.000 0.955 61 E CB 1.336 31.032 29.700 -0.005 0.000 0.988 61 E HN 0.686 nan 8.360 nan 0.000 0.461 62 A N 0.218 123.038 122.820 -0.001 0.000 2.263 62 A HA 0.516 4.836 4.320 -0.000 0.000 0.200 62 A C 0.224 177.810 177.584 0.002 0.000 1.428 62 A CA 0.921 52.959 52.037 0.002 0.000 1.050 62 A CB 0.214 19.216 19.000 0.003 0.000 1.226 62 A HN 0.906 nan 8.150 nan 0.000 0.501 63 A N -1.162 121.659 122.820 0.001 0.000 2.435 63 A HA 0.104 4.424 4.320 -0.000 0.000 0.686 63 A C -0.540 177.046 177.584 0.004 0.000 0.138 63 A CA 0.629 52.668 52.037 0.003 0.000 0.024 63 A CB -1.503 17.499 19.000 0.004 0.000 3.974 63 A HN 1.867 nan 8.150 nan 0.000 0.548 64 I N 0.974 121.547 120.570 0.005 0.000 2.892 64 I HA 0.551 4.721 4.170 -0.000 0.000 0.306 64 I C 0.364 176.486 176.117 0.008 0.000 1.078 64 I CA -0.595 60.709 61.300 0.006 0.000 1.032 64 I CB 1.873 39.876 38.000 0.005 0.000 1.229 64 I HN 0.812 nan 8.210 nan 0.000 0.435 65 Q N 4.351 124.156 119.800 0.008 0.000 2.255 65 Q HA 0.057 4.397 4.340 -0.000 0.000 0.280 65 Q C 1.195 177.202 176.000 0.012 0.000 1.068 65 Q CA 0.190 55.999 55.803 0.010 0.000 0.911 65 Q CB 0.933 29.676 28.738 0.010 0.000 1.157 65 Q HN 0.724 nan 8.270 nan 0.000 0.380 66 V N 3.410 123.333 119.914 0.014 0.000 2.313 66 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 66 V C 2.020 178.125 176.094 0.019 0.000 1.070 66 V CA 2.807 65.118 62.300 0.018 0.000 1.057 66 V CB -0.612 31.224 31.823 0.021 0.000 0.653 66 V HN 1.023 nan 8.190 nan 0.000 0.450 67 S N -0.361 115.349 115.700 0.018 0.000 2.571 67 S HA -0.115 4.355 4.470 -0.000 0.000 0.245 67 S C 1.323 175.933 174.600 0.016 0.000 0.976 67 S CA 1.403 59.614 58.200 0.018 0.000 0.954 67 S CB -0.674 62.536 63.200 0.016 0.000 0.756 67 S HN 0.774 nan 8.310 nan 0.000 0.535 68 N N 0.856 119.565 118.700 0.015 0.000 2.187 68 N HA 0.226 4.966 4.740 -0.000 0.000 0.212 68 N C -0.173 175.347 175.510 0.016 0.000 1.152 68 N CA 0.366 53.424 53.050 0.014 0.000 0.872 68 N CB 1.579 40.072 38.487 0.010 0.000 1.025 68 N HN 0.547 nan 8.380 nan 0.000 0.514 69 V N -2.520 117.406 119.914 0.020 0.000 3.007 69 V HA 0.984 5.104 4.120 -0.000 0.000 0.311 69 V C -0.875 175.239 176.094 0.035 0.000 1.120 69 V CA -1.280 61.036 62.300 0.026 0.000 0.980 69 V CB 1.733 33.571 31.823 0.024 0.000 1.033 69 V HN -0.030 nan 8.190 nan 0.000 0.429 70 A N 3.714 126.563 122.820 0.049 0.000 2.449 70 A HA 0.851 5.171 4.320 -0.000 0.000 0.302 70 A C -0.287 177.358 177.584 0.101 0.000 1.048 70 A CA -0.884 51.189 52.037 0.061 0.000 0.708 70 A CB 1.404 20.437 19.000 0.054 0.000 1.274 70 A HN 1.739 nan 8.150 nan 0.000 0.410 71 I N 0.192 120.830 120.570 0.114 0.000 2.578 71 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 71 I C -0.199 176.061 176.117 0.238 0.000 1.126 71 I CA -0.086 61.324 61.300 0.183 0.000 1.380 71 I CB -0.268 37.841 38.000 0.181 0.000 1.408 71 I HN 0.519 nan 8.210 nan 0.000 0.532 72 F N 7.619 127.604 119.950 0.057 0.000 2.571 72 F HA 0.057 4.584 4.527 -0.000 0.000 0.384 72 F C 1.414 177.170 175.800 -0.074 0.000 1.058 72 F CA -0.119 57.870 58.000 -0.019 0.000 1.200 72 F CB 0.330 39.322 39.000 -0.014 0.000 1.077 72 F HN 0.730 nan 8.300 nan 0.000 0.558 73 N N 4.785 122.970 118.700 -0.859 0.000 2.405 73 N HA 0.192 4.932 4.740 -0.000 0.000 0.175 73 N C 1.339 176.266 175.510 -0.972 0.000 1.051 73 N CA 0.555 52.848 53.050 -1.263 0.000 0.899 73 N CB 0.188 37.486 38.487 -1.981 0.000 1.000 73 N HN 0.773 nan 8.380 nan 0.000 0.451 74 A N 0.348 122.292 122.820 -1.460 0.000 3.925 74 A HA -0.378 3.942 4.320 -0.000 0.000 0.247 74 A C 1.998 179.284 177.584 -0.498 0.000 0.630 74 A CA 1.682 53.129 52.037 -0.984 0.000 1.174 74 A CB -2.535 16.262 19.000 -0.337 0.000 1.222 74 A HN 0.810 nan 8.150 nan 0.000 0.676 75 A N -1.186 121.349 122.820 -0.475 0.000 2.024 75 A HA 0.122 4.442 4.320 -0.000 0.000 0.220 75 A C 2.005 179.439 177.584 -0.251 0.000 1.164 75 A CA 2.849 54.708 52.037 -0.296 0.000 0.643 75 A CB -0.785 18.043 19.000 -0.286 0.000 0.806 75 A HN 2.011 nan 8.150 nan 0.000 0.451 76 T N -6.149 108.209 114.554 -0.326 0.000 3.144 76 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 76 T C 1.018 175.603 174.700 -0.190 0.000 0.966 76 T CA 0.946 62.916 62.100 -0.216 0.000 0.907 76 T CB 0.084 68.836 68.868 -0.194 0.000 1.152 76 T HN 1.765 nan 8.240 nan 0.000 0.532 77 G N 1.516 110.147 108.800 -0.281 0.000 2.246 77 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.273 77 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.273 77 G C -0.075 174.850 174.900 0.042 0.000 1.055 77 G CA 0.617 45.673 45.100 -0.073 0.000 0.851 77 G HN 0.720 nan 8.290 nan 0.000 0.500 78 K N -1.650 118.605 120.400 -0.241 0.000 2.260 78 K HA 0.810 5.130 4.320 -0.000 0.000 0.254 78 K C -1.249 175.249 176.600 -0.170 0.000 0.757 78 K CA 0.152 56.425 56.287 -0.023 0.000 0.605 78 K CB 0.587 33.067 32.500 -0.034 0.000 1.374 78 K HN 1.155 nan 8.250 nan 0.000 0.346 79 A N 1.343 124.120 122.820 -0.073 0.000 2.381 79 A HA 0.484 4.804 4.320 -0.000 0.000 0.299 79 A C -1.408 176.141 177.584 -0.058 0.000 1.049 79 A CA -0.407 51.589 52.037 -0.068 0.000 0.715 79 A CB 0.854 19.889 19.000 0.059 0.000 1.222 79 A HN 0.449 nan 8.150 nan 0.000 0.428 80 D N 2.568 122.934 120.400 -0.057 0.000 3.110 80 D HA 0.324 4.964 4.640 -0.000 0.000 0.254 80 D C 0.997 177.315 176.300 0.031 0.000 1.283 80 D CA 0.106 54.105 54.000 -0.001 0.000 0.944 80 D CB -0.137 40.668 40.800 0.008 0.000 1.066 80 D HN 0.674 nan 8.370 nan 0.000 0.496 81 R N -1.519 118.986 120.500 0.008 0.000 3.853 81 R HA -0.305 4.035 4.340 -0.000 0.000 0.440 81 R C 0.741 176.990 176.300 -0.086 0.000 0.241 81 R CA 1.719 57.800 56.100 -0.031 0.000 1.395 81 R CB -1.281 28.986 30.300 -0.055 0.000 0.984 81 R HN 0.159 nan 8.270 nan 0.000 0.570 82 V N -2.079 117.704 119.914 -0.218 0.000 5.619 82 V HA 0.577 4.697 4.120 -0.000 0.000 0.099 82 V C 0.496 176.134 176.094 -0.760 0.000 0.898 82 V CA 0.091 62.134 62.300 -0.428 0.000 1.288 82 V CB 0.212 31.785 31.823 -0.416 0.000 2.171 82 V HN 1.334 nan 8.190 nan 0.000 0.497 83 G N 0.681 109.004 108.800 -0.794 0.000 2.777 83 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 83 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 83 G C -1.257 173.099 174.900 -0.905 0.000 1.177 83 G CA -0.474 44.054 45.100 -0.954 0.000 0.775 83 G HN 0.483 nan 8.290 nan 0.000 0.613 84 F N 2.267 122.275 119.950 0.098 0.000 2.551 84 F HA 0.991 5.518 4.527 -0.000 0.000 0.316 84 F C 0.555 176.623 175.800 0.447 0.000 1.089 84 F CA -0.896 57.263 58.000 0.266 0.000 0.915 84 F CB 2.537 41.606 39.000 0.115 0.000 1.186 84 F HN 0.698 nan 8.300 nan 0.000 0.456 85 R N 2.246 123.046 120.500 0.500 0.000 3.570 85 R HA 0.379 4.719 4.340 -0.000 0.000 0.270 85 R C -2.195 174.280 176.300 0.293 0.000 0.980 85 R CA -1.384 54.886 56.100 0.283 0.000 0.944 85 R CB 0.721 31.050 30.300 0.048 0.000 1.278 85 R HN 0.749 nan 8.270 nan 0.000 0.549 86 F N 0.529 120.499 119.950 0.032 0.000 3.215 86 F HA 0.334 4.861 4.527 -0.000 0.000 0.326 86 F C 0.564 176.359 175.800 -0.008 0.000 1.189 86 F CA -0.230 57.777 58.000 0.011 0.000 0.905 86 F CB 1.121 40.141 39.000 0.033 0.000 1.485 86 F HN 0.590 nan 8.300 nan 0.000 0.508 87 E N -0.187 119.278 120.200 -1.224 0.000 2.290 87 E HA 0.225 4.575 4.350 -0.000 0.000 0.199 87 E C -0.395 175.918 176.600 -0.478 0.000 0.912 87 E CA 0.349 56.288 56.400 -0.768 0.000 0.924 87 E CB 0.177 29.414 29.700 -0.772 0.000 0.901 87 E HN 0.363 nan 8.360 nan 0.000 0.487 88 D N -0.198 119.912 120.400 -0.484 0.000 2.560 88 D HA 0.299 4.939 4.640 -0.000 0.000 0.277 88 D C 1.449 177.934 176.300 0.307 0.000 1.194 88 D CA 0.012 54.063 54.000 0.086 0.000 1.092 88 D CB 0.218 41.167 40.800 0.249 0.000 1.169 88 D HN 0.101 nan 8.370 nan 0.000 0.607 89 G N -0.142 108.792 108.800 0.224 0.000 2.503 89 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.221 89 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.221 89 G C 0.586 175.595 174.900 0.181 0.000 1.131 89 G CA 0.919 46.115 45.100 0.160 0.000 0.756 89 G HN 0.252 nan 8.290 nan 0.000 0.572 90 K N 0.012 120.535 120.400 0.204 0.000 2.469 90 K HA 0.102 4.422 4.320 -0.000 0.000 0.274 90 K C 1.183 177.843 176.600 0.100 0.000 0.983 90 K CA 0.150 56.413 56.287 -0.041 0.000 0.974 90 K CB 1.052 33.179 32.500 -0.621 0.000 0.913 90 K HN 0.146 nan 8.250 nan 0.000 0.493 91 K N 1.421 121.843 120.400 0.036 0.000 2.078 91 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 91 K C -0.558 176.146 176.600 0.172 0.000 1.043 91 K CA 0.441 56.821 56.287 0.155 0.000 0.960 91 K CB 0.299 32.891 32.500 0.153 0.000 0.761 91 K HN 0.426 nan 8.250 nan 0.000 0.448 92 V N 1.847 121.779 119.914 0.030 0.000 3.636 92 V HA -0.285 3.835 4.120 -0.000 0.000 0.518 92 V C -0.304 175.841 176.094 0.084 0.000 0.682 92 V CA 0.700 62.993 62.300 -0.012 0.000 2.073 92 V CB -0.790 30.973 31.823 -0.100 0.000 2.488 92 V HN 0.443 nan 8.190 nan 0.000 0.513 93 R N 3.475 123.924 120.500 -0.084 0.000 2.546 93 R HA 0.845 5.185 4.340 -0.000 0.000 0.266 93 R C -0.372 175.871 176.300 -0.094 0.000 1.086 93 R CA -0.197 55.741 56.100 -0.271 0.000 1.160 93 R CB 0.826 30.798 30.300 -0.546 0.000 1.138 93 R HN 0.819 nan 8.270 nan 0.000 0.567 94 F N -1.467 118.309 119.950 -0.290 0.000 2.653 94 F HA 0.400 4.927 4.527 -0.000 0.000 0.327 94 F C -1.183 174.536 175.800 -0.134 0.000 1.195 94 F CA -1.559 56.325 58.000 -0.193 0.000 0.993 94 F CB 0.584 39.546 39.000 -0.064 0.000 1.259 94 F HN 0.183 nan 8.300 nan 0.000 0.478 95 F N 4.414 124.341 119.950 -0.038 0.000 2.477 95 F HA 0.064 4.591 4.527 -0.000 0.000 0.392 95 F C 1.276 177.051 175.800 -0.043 0.000 1.028 95 F CA 0.005 57.949 58.000 -0.093 0.000 1.069 95 F CB -0.001 38.968 39.000 -0.053 0.000 0.970 95 F HN 0.523 nan 8.300 nan 0.000 0.540 96 K N 1.631 122.056 120.400 0.042 0.000 2.185 96 K HA 0.053 4.373 4.320 -0.000 0.000 0.245 96 K C 1.379 178.037 176.600 0.096 0.000 1.035 96 K CA 0.867 57.181 56.287 0.045 0.000 0.847 96 K CB 0.142 32.611 32.500 -0.051 0.000 1.056 96 K HN 0.767 nan 8.250 nan 0.000 0.518 97 S N -0.658 115.095 115.700 0.089 0.000 2.298 97 S HA -0.283 4.187 4.470 -0.000 0.000 0.240 97 S C 0.403 175.043 174.600 0.067 0.000 1.197 97 S CA 1.988 60.223 58.200 0.058 0.000 1.575 97 S CB -1.624 61.585 63.200 0.015 0.000 2.016 97 S HN 0.893 nan 8.310 nan 0.000 0.604 98 N N -0.295 118.468 118.700 0.104 0.000 1.986 98 N HA 0.389 5.129 4.740 -0.000 0.000 0.227 98 N C 0.309 175.902 175.510 0.138 0.000 1.387 98 N CA 0.860 53.966 53.050 0.093 0.000 0.810 98 N CB 0.531 39.051 38.487 0.055 0.000 1.140 98 N HN 1.090 nan 8.380 nan 0.000 0.504 99 S N -0.026 115.820 115.700 0.244 0.000 3.559 99 S HA -0.255 4.215 4.470 -0.000 0.000 0.369 99 S C 0.838 175.563 174.600 0.207 0.000 0.987 99 S CA 0.912 59.292 58.200 0.300 0.000 1.187 99 S CB -1.295 61.946 63.200 0.068 0.000 0.914 99 S HN 0.546 nan 8.310 nan 0.000 0.480 100 E N 1.076 121.429 120.200 0.254 0.000 2.511 100 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 100 E C 0.530 177.244 176.600 0.190 0.000 1.066 100 E CA 1.112 57.641 56.400 0.214 0.000 0.871 100 E CB -0.289 29.578 29.700 0.278 0.000 0.863 100 E HN 0.671 nan 8.360 nan 0.000 0.520 101 T N 0.907 115.581 114.554 0.201 0.000 2.713 101 T HA -0.271 4.079 4.350 -0.000 0.000 0.482 101 T C 0.314 175.009 174.700 -0.008 0.000 0.789 101 T CA 0.635 62.812 62.100 0.129 0.000 2.526 101 T CB -1.644 67.293 68.868 0.115 0.000 1.658 101 T HN 0.402 nan 8.240 nan 0.000 0.523 102 I N 0.000 120.414 120.570 -0.261 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.028 61.300 -0.454 0.000 1.566 102 I CB 0.000 37.375 38.000 -1.042 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494