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 2oxh_1_B DATA FIRST_RESID -2 DATA SEQUENCE HGSSTVDELT AAFTGGAATG EGGLTLTAPE IAENGNTVPI EVKAPGAVAI DATA SEQUENCE MLLAAGNPEP AVATFNFGPA AADQRAATRI RLAQTQDVIA LAKMADGSVV DATA SEQUENCE KAQTTVKVTI GGXGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.325 175.328 -0.005 0.000 0.993 -2 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 -2 H CB 0.000 nan 29.762 nan 0.000 1.292 -1 G N -0.412 108.385 108.800 -0.004 0.000 2.710 -1 G HA2 0.560 4.523 3.960 0.004 0.000 0.198 -1 G HA3 0.560 4.523 3.960 0.004 0.000 0.198 -1 G C -0.038 174.860 174.900 -0.004 0.000 1.797 -1 G CA 0.740 45.838 45.100 -0.004 0.000 0.759 -1 G HN 1.242 nan 8.290 nan 0.000 0.808 0 S N -0.681 115.018 115.700 -0.003 0.000 2.568 0 S HA 0.729 5.201 4.470 0.004 0.000 0.293 0 S C -0.577 174.022 174.600 -0.002 0.000 1.089 0 S CA 0.155 58.353 58.200 -0.003 0.000 0.945 0 S CB 1.553 64.752 63.200 -0.003 0.000 1.077 0 S HN 1.347 nan 8.310 nan 0.000 0.485 1 S N 1.209 116.907 115.700 -0.003 0.000 2.596 1 S HA 0.795 5.267 4.470 0.004 0.000 0.270 1 S C -0.553 174.046 174.600 -0.002 0.000 1.155 1 S CA -0.636 57.563 58.200 -0.001 0.000 0.827 1 S CB 1.200 64.400 63.200 -0.000 0.000 1.130 1 S HN 0.902 nan 8.310 nan 0.000 0.467 2 T N -1.577 112.978 114.554 0.001 0.000 2.949 2 T HA 0.618 4.971 4.350 0.004 0.000 0.287 2 T C 1.243 175.944 174.700 0.001 0.000 1.034 2 T CA -0.447 61.653 62.100 0.001 0.000 1.018 2 T CB 0.845 69.715 68.868 0.004 0.000 1.135 2 T HN 0.566 nan 8.240 nan 0.000 0.532 3 V N 1.205 121.119 119.914 -0.000 0.000 2.250 3 V HA -0.218 3.904 4.120 0.004 0.000 0.250 3 V C 2.485 178.584 176.094 0.010 0.000 1.060 3 V CA 2.466 64.766 62.300 0.000 0.000 1.030 3 V CB -0.867 30.956 31.823 0.000 0.000 0.643 3 V HN 0.912 nan 8.190 nan 0.000 0.445 4 D N -0.535 119.872 120.400 0.013 0.000 2.123 4 D HA -0.168 4.474 4.640 0.004 0.000 0.196 4 D C 2.249 178.564 176.300 0.025 0.000 0.992 4 D CA 1.461 55.473 54.000 0.020 0.000 0.833 4 D CB -0.184 40.626 40.800 0.016 0.000 0.954 4 D HN 0.611 nan 8.370 nan 0.000 0.455 5 E N -0.048 120.164 120.200 0.020 0.000 2.072 5 E HA -0.044 4.308 4.350 0.004 0.000 0.190 5 E C 2.316 178.935 176.600 0.031 0.000 0.982 5 E CA 0.270 56.683 56.400 0.023 0.000 0.803 5 E CB -0.016 29.693 29.700 0.015 0.000 0.755 5 E HN 0.215 nan 8.360 nan 0.000 0.453 6 L N 0.770 122.008 121.223 0.024 0.000 2.056 6 L HA -0.172 4.171 4.340 0.004 0.000 0.207 6 L C 2.435 179.343 176.870 0.063 0.000 1.078 6 L CA 1.236 56.093 54.840 0.029 0.000 0.749 6 L CB -0.444 41.612 42.059 -0.005 0.000 0.901 6 L HN 0.237 nan 8.230 nan 0.000 0.433 7 T N -0.108 114.479 114.554 0.055 0.000 2.652 7 T HA -0.242 4.111 4.350 0.004 0.000 0.267 7 T C 1.906 176.682 174.700 0.127 0.000 1.039 7 T CA 1.503 63.661 62.100 0.096 0.000 1.153 7 T CB -0.307 68.600 68.868 0.065 0.000 0.863 7 T HN 0.480 nan 8.240 nan 0.000 0.428 8 A N 1.377 124.246 122.820 0.081 0.000 1.933 8 A HA 0.145 4.467 4.320 0.004 0.000 0.218 8 A C 2.654 180.283 177.584 0.075 0.000 1.175 8 A CA 1.889 53.966 52.037 0.067 0.000 0.628 8 A CB -1.128 17.898 19.000 0.043 0.000 0.814 8 A HN 0.520 nan 8.150 nan 0.000 0.444 9 A N -1.040 121.832 122.820 0.087 0.000 1.865 9 A HA -0.097 4.225 4.320 0.004 0.000 0.217 9 A C 2.046 179.716 177.584 0.143 0.000 1.191 9 A CA 1.754 53.847 52.037 0.094 0.000 0.623 9 A CB -0.795 18.257 19.000 0.087 0.000 0.826 9 A HN 0.582 nan 8.150 nan 0.000 0.444 10 F N 1.557 121.511 119.950 0.008 0.000 2.102 10 F HA -0.163 4.365 4.527 0.001 0.000 0.298 10 F C 2.751 178.561 175.800 0.016 0.000 1.105 10 F CA 2.325 60.332 58.000 0.013 0.000 1.239 10 F CB -0.506 38.505 39.000 0.018 0.000 0.991 10 F HN 0.351 nan 8.300 nan 0.000 0.474 11 T N -2.926 111.680 114.554 0.087 0.000 3.100 11 T HA 0.270 4.622 4.350 0.004 0.000 0.253 11 T C 1.588 176.272 174.700 -0.028 0.000 1.118 11 T CA 0.514 62.608 62.100 -0.010 0.000 1.058 11 T CB -0.447 68.460 68.868 0.064 0.000 0.953 11 T HN 0.629 nan 8.240 nan 0.000 0.515 12 G N 0.907 109.703 108.800 -0.007 0.000 2.221 12 G HA2 0.097 4.059 3.960 0.004 0.000 0.265 12 G HA3 0.097 4.059 3.960 0.004 0.000 0.265 12 G C 1.148 176.050 174.900 0.004 0.000 1.041 12 G CA 0.453 45.548 45.100 -0.007 0.000 0.807 12 G HN 1.727 nan 8.290 nan 0.000 0.502 13 G N -1.629 107.182 108.800 0.018 0.000 2.212 13 G HA2 0.114 4.076 3.960 0.004 0.000 0.266 13 G HA3 0.114 4.076 3.960 0.004 0.000 0.266 13 G C 1.074 175.983 174.900 0.015 0.000 0.978 13 G CA 1.321 46.432 45.100 0.018 0.000 0.632 13 G HN 2.365 nan 8.290 nan 0.000 0.537 14 A N 0.389 123.215 122.820 0.009 0.000 2.466 14 A HA 0.752 5.075 4.320 0.004 0.000 0.238 14 A C 1.166 178.760 177.584 0.015 0.000 1.074 14 A CA 1.040 53.081 52.037 0.006 0.000 0.774 14 A CB 0.220 19.217 19.000 -0.005 0.000 1.015 14 A HN 2.148 nan 8.150 nan 0.000 0.498 15 A N 1.495 124.323 122.820 0.013 0.000 2.483 15 A HA 0.501 4.824 4.320 0.004 0.000 0.238 15 A C 0.874 178.472 177.584 0.023 0.000 1.070 15 A CA 0.656 52.704 52.037 0.018 0.000 0.770 15 A CB -0.460 18.548 19.000 0.013 0.000 1.008 15 A HN 1.546 nan 8.150 nan 0.000 0.497 16 T N 0.315 114.887 114.554 0.030 0.000 2.895 16 T HA 0.683 5.035 4.350 0.004 0.000 0.283 16 T C 0.483 175.201 174.700 0.030 0.000 1.014 16 T CA -0.087 62.035 62.100 0.037 0.000 1.037 16 T CB 1.704 70.604 68.868 0.054 0.000 1.006 16 T HN 1.079 nan 8.240 nan 0.000 0.468 17 G N 0.802 109.620 108.800 0.030 0.000 2.583 17 G HA2 0.678 4.640 3.960 0.004 0.000 0.280 17 G HA3 0.678 4.640 3.960 0.004 0.000 0.280 17 G C -0.838 174.077 174.900 0.026 0.000 1.376 17 G CA -1.086 44.028 45.100 0.023 0.000 1.043 17 G HN 1.046 nan 8.290 nan 0.000 0.538 18 E N -2.301 117.912 120.200 0.020 0.000 2.383 18 E HA 0.601 4.953 4.350 0.004 0.000 0.275 18 E C -0.084 176.525 176.600 0.015 0.000 0.918 18 E CA -0.575 55.837 56.400 0.019 0.000 0.764 18 E CB 1.662 31.372 29.700 0.016 0.000 1.252 18 E HN 1.753 nan 8.360 nan 0.000 0.449 19 G N 0.185 108.994 108.800 0.014 0.000 2.685 19 G HA2 0.234 4.196 3.960 0.004 0.000 0.387 19 G HA3 0.234 4.196 3.960 0.004 0.000 0.387 19 G C 0.723 175.628 174.900 0.009 0.000 1.324 19 G CA 0.116 45.222 45.100 0.009 0.000 0.878 19 G HN 1.868 nan 8.290 nan 0.000 0.527 20 G N -2.183 106.618 108.800 0.003 0.000 2.187 20 G HA2 0.182 4.145 3.960 0.004 0.000 0.261 20 G HA3 0.182 4.145 3.960 0.004 0.000 0.261 20 G C 0.234 175.133 174.900 -0.001 0.000 1.000 20 G CA 1.474 46.573 45.100 -0.001 0.000 0.718 20 G HN 2.282 nan 8.290 nan 0.000 0.519 21 L N 0.425 121.650 121.223 0.003 0.000 2.562 21 L HA 0.688 5.030 4.340 0.004 0.000 0.266 21 L C -0.309 176.563 176.870 0.003 0.000 0.949 21 L CA -0.478 54.366 54.840 0.007 0.000 0.879 21 L CB 1.780 43.855 42.059 0.026 0.000 1.278 21 L HN 0.084 nan 8.230 nan 0.000 0.404 22 T N 5.741 120.291 114.554 -0.006 0.000 2.771 22 T HA 0.660 5.012 4.350 0.004 0.000 0.281 22 T C -0.912 173.784 174.700 -0.005 0.000 0.982 22 T CA -0.212 61.883 62.100 -0.008 0.000 0.978 22 T CB 1.214 70.072 68.868 -0.016 0.000 0.930 22 T HN 0.507 nan 8.240 nan 0.000 0.447 23 L N 3.786 125.009 121.223 -0.000 0.000 2.342 23 L HA 0.594 4.937 4.340 0.004 0.000 0.276 23 L C -0.582 176.288 176.870 -0.000 0.000 0.997 23 L CA -0.111 54.730 54.840 0.002 0.000 0.838 23 L CB 1.421 43.486 42.059 0.011 0.000 1.224 23 L HN 0.576 nan 8.230 nan 0.000 0.416 24 T N 4.550 119.101 114.554 -0.004 0.000 2.779 24 T HA 0.925 5.277 4.350 0.004 0.000 0.280 24 T C -0.347 174.353 174.700 0.000 0.000 0.987 24 T CA -0.211 61.887 62.100 -0.004 0.000 0.966 24 T CB 1.362 70.225 68.868 -0.009 0.000 0.933 24 T HN 0.876 nan 8.240 nan 0.000 0.442 25 A N 4.225 127.046 122.820 0.002 0.000 2.587 25 A HA 0.883 5.206 4.320 0.004 0.000 0.293 25 A C -2.952 174.634 177.584 0.004 0.000 1.087 25 A CA -1.717 50.323 52.037 0.005 0.000 0.692 25 A CB 0.667 19.672 19.000 0.008 0.000 1.291 25 A HN 0.580 nan 8.150 nan 0.000 0.407 26 P HA 0.248 nan 4.420 nan 0.000 0.275 26 P C 0.631 177.933 177.300 0.003 0.000 1.228 26 P CA -0.222 62.879 63.100 0.003 0.000 0.786 26 P CB 0.810 32.512 31.700 0.003 0.000 0.927 27 E N 1.130 121.331 120.200 0.002 0.000 2.051 27 E HA -0.085 4.267 4.350 0.004 0.000 0.192 27 E C 0.283 176.885 176.600 0.002 0.000 0.991 27 E CA 1.097 57.499 56.400 0.002 0.000 0.799 27 E CB 0.127 29.828 29.700 0.002 0.000 0.748 27 E HN 0.380 nan 8.360 nan 0.000 0.449 28 I N 0.657 121.228 120.570 0.002 0.000 2.378 28 I HA 0.318 4.491 4.170 0.004 0.000 0.291 28 I C -0.414 175.705 176.117 0.002 0.000 0.992 28 I CA -0.489 60.812 61.300 0.002 0.000 1.154 28 I CB 1.602 39.603 38.000 0.002 0.000 1.315 28 I HN -0.086 nan 8.210 nan 0.000 0.448 29 A N 4.510 127.331 122.820 0.003 0.000 2.267 29 A HA 0.397 4.719 4.320 0.004 0.000 0.315 29 A C 0.770 178.356 177.584 0.002 0.000 1.297 29 A CA -0.455 51.584 52.037 0.003 0.000 0.865 29 A CB 1.002 20.004 19.000 0.004 0.000 1.165 29 A HN 0.795 nan 8.150 nan 0.000 0.513 30 E N 2.413 122.614 120.200 0.002 0.000 2.106 30 E HA -0.116 4.236 4.350 0.004 0.000 0.192 30 E C 0.337 176.938 176.600 0.002 0.000 0.984 30 E CA 1.378 57.779 56.400 0.002 0.000 0.806 30 E CB 0.092 29.793 29.700 0.002 0.000 0.750 30 E HN 0.641 nan 8.360 nan 0.000 0.458 31 N N -0.635 118.067 118.700 0.002 0.000 2.524 31 N HA 0.248 4.990 4.740 0.004 0.000 0.261 31 N C 0.166 175.677 175.510 0.003 0.000 0.998 31 N CA 0.122 53.173 53.050 0.002 0.000 0.915 31 N CB 1.337 39.825 38.487 0.002 0.000 1.187 31 N HN 0.097 nan 8.380 nan 0.000 0.507 32 G N 2.110 110.911 108.800 0.002 0.000 2.776 32 G HA2 -0.164 3.799 3.960 0.004 0.000 0.209 32 G HA3 -0.164 3.799 3.960 0.004 0.000 0.209 32 G C 0.984 175.886 174.900 0.002 0.000 1.145 32 G CA 0.108 45.209 45.100 0.002 0.000 0.791 32 G HN 0.554 nan 8.290 nan 0.000 0.530 33 N N -0.215 118.486 118.700 0.002 0.000 2.422 33 N HA -0.014 4.729 4.740 0.004 0.000 0.181 33 N C 0.204 175.716 175.510 0.003 0.000 1.080 33 N CA 0.616 53.667 53.050 0.001 0.000 0.893 33 N CB 0.552 39.040 38.487 0.001 0.000 0.973 33 N HN 0.177 nan 8.380 nan 0.000 0.456 34 T N 0.753 115.310 114.554 0.005 0.000 3.233 34 T HA 0.261 4.614 4.350 0.004 0.000 0.324 34 T C -1.415 173.290 174.700 0.009 0.000 0.992 34 T CA -0.322 61.782 62.100 0.007 0.000 1.414 34 T CB -0.252 68.620 68.868 0.006 0.000 0.935 34 T HN -0.322 nan 8.240 nan 0.000 0.544 35 V N 7.164 127.084 119.914 0.011 0.000 2.347 35 V HA 0.536 4.659 4.120 0.004 0.000 0.280 35 V C -2.132 173.971 176.094 0.016 0.000 1.021 35 V CA -1.995 60.312 62.300 0.012 0.000 0.847 35 V CB 1.440 33.270 31.823 0.010 0.000 0.990 35 V HN 0.572 nan 8.190 nan 0.000 0.444 36 P HA 0.406 nan 4.420 nan 0.000 0.280 36 P C -1.045 176.264 177.300 0.016 0.000 1.244 36 P CA -0.125 62.985 63.100 0.016 0.000 0.784 36 P CB 1.214 32.920 31.700 0.010 0.000 0.913 37 I N 1.974 122.557 120.570 0.021 0.000 2.582 37 I HA 0.420 4.592 4.170 0.004 0.000 0.292 37 I C 0.191 176.307 176.117 -0.002 0.000 1.066 37 I CA -0.723 60.588 61.300 0.018 0.000 1.053 37 I CB 2.126 40.151 38.000 0.043 0.000 1.241 37 I HN 0.405 nan 8.210 nan 0.000 0.421 38 E N 4.961 125.151 120.200 -0.017 0.000 2.234 38 E HA 0.643 4.995 4.350 0.004 0.000 0.266 38 E C -1.456 175.115 176.600 -0.049 0.000 0.877 38 E CA -0.619 55.753 56.400 -0.047 0.000 0.758 38 E CB 2.616 32.294 29.700 -0.037 0.000 1.170 38 E HN 0.463 nan 8.360 nan 0.000 0.415 39 V N 1.054 120.915 119.914 -0.088 0.000 2.628 39 V HA 0.681 4.803 4.120 0.004 0.000 0.306 39 V C -0.903 175.156 176.094 -0.060 0.000 1.045 39 V CA -0.872 61.394 62.300 -0.057 0.000 0.905 39 V CB 1.578 33.381 31.823 -0.034 0.000 0.997 39 V HN 0.598 nan 8.190 nan 0.000 0.436 40 K N 2.928 123.301 120.400 -0.044 0.000 2.507 40 K HA 0.831 5.154 4.320 0.004 0.000 0.251 40 K C -0.900 175.664 176.600 -0.060 0.000 0.943 40 K CA -0.516 55.729 56.287 -0.070 0.000 0.794 40 K CB 2.478 34.939 32.500 -0.066 0.000 1.188 40 K HN 1.050 nan 8.250 nan 0.000 0.428 41 A N 3.965 126.726 122.820 -0.097 0.000 2.943 41 A HA 0.393 4.716 4.320 0.004 0.000 0.327 41 A C -2.707 174.805 177.584 -0.120 0.000 1.141 41 A CA -1.564 50.432 52.037 -0.069 0.000 0.773 41 A CB 0.363 19.361 19.000 -0.002 0.000 1.143 41 A HN 0.358 nan 8.150 nan 0.000 0.463 42 P HA 0.214 nan 4.420 nan 0.000 0.260 42 P C 1.256 178.503 177.300 -0.089 0.000 1.172 42 P CA 2.440 65.473 63.100 -0.112 0.000 0.760 42 P CB 0.649 32.304 31.700 -0.074 0.000 0.773 43 G N 2.259 110.996 108.800 -0.105 0.000 2.213 43 G HA2 -0.190 3.772 3.960 0.004 0.000 0.236 43 G HA3 -0.190 3.772 3.960 0.004 0.000 0.236 43 G C 0.422 175.293 174.900 -0.048 0.000 0.991 43 G CA -0.058 45.004 45.100 -0.064 0.000 0.629 43 G HN 0.843 nan 8.290 nan 0.000 0.517 44 A N 0.434 123.212 122.820 -0.070 0.000 2.440 44 A HA 0.651 4.973 4.320 0.004 0.000 0.251 44 A C 1.755 179.391 177.584 0.085 0.000 1.089 44 A CA 0.739 52.785 52.037 0.015 0.000 0.779 44 A CB 0.820 19.851 19.000 0.051 0.000 1.022 44 A HN 1.622 nan 8.150 nan 0.000 0.492 45 V N -0.427 119.576 119.914 0.148 0.000 3.235 45 V HA 0.518 4.640 4.120 0.004 0.000 0.259 45 V C 0.730 177.029 176.094 0.341 0.000 1.133 45 V CA 1.080 63.503 62.300 0.205 0.000 1.128 45 V CB -1.327 30.563 31.823 0.110 0.000 0.757 45 V HN 1.806 nan 8.190 nan 0.000 0.469 46 A N -0.303 122.754 122.820 0.394 0.000 2.594 46 A HA 0.800 5.123 4.320 0.004 0.000 0.296 46 A C -1.311 176.588 177.584 0.525 0.000 1.056 46 A CA -0.540 51.768 52.037 0.452 0.000 0.693 46 A CB 1.255 20.492 19.000 0.394 0.000 1.278 46 A HN 0.288 nan 8.150 nan 0.000 0.408 47 I N 1.858 122.709 120.570 0.467 0.000 2.478 47 I HA 0.451 4.624 4.170 0.004 0.000 0.287 47 I C -0.303 175.891 176.117 0.129 0.000 1.042 47 I CA -0.230 61.277 61.300 0.345 0.000 1.067 47 I CB 2.064 40.293 38.000 0.381 0.000 1.233 47 I HN 0.801 nan 8.210 nan 0.000 0.431 48 M N 6.670 126.128 119.600 -0.237 0.000 2.238 48 M HA 0.518 5.000 4.480 0.004 0.000 0.350 48 M C -1.707 174.481 176.300 -0.187 0.000 1.138 48 M CA -0.670 54.366 55.300 -0.439 0.000 1.040 48 M CB 1.201 33.126 32.600 -1.125 0.000 1.639 48 M HN 0.378 nan 8.290 nan 0.000 0.451 49 L N 5.998 127.165 121.223 -0.093 0.000 2.309 49 L HA 0.615 4.958 4.340 0.004 0.000 0.282 49 L C -0.918 175.909 176.870 -0.072 0.000 1.036 49 L CA -0.034 54.790 54.840 -0.028 0.000 0.806 49 L CB 1.661 43.760 42.059 0.067 0.000 1.220 49 L HN 0.703 nan 8.230 nan 0.000 0.429 50 L N 2.481 123.674 121.223 -0.050 0.000 2.370 50 L HA 0.880 5.223 4.340 0.004 0.000 0.266 50 L C -0.463 176.394 176.870 -0.023 0.000 1.002 50 L CA -0.845 53.967 54.840 -0.046 0.000 0.818 50 L CB 2.121 44.151 42.059 -0.048 0.000 1.325 50 L HN 0.651 nan 8.230 nan 0.000 0.418 51 A N 1.028 123.836 122.820 -0.021 0.000 2.323 51 A HA 0.688 5.010 4.320 0.004 0.000 0.305 51 A C 0.493 178.071 177.584 -0.010 0.000 1.275 51 A CA -0.128 51.902 52.037 -0.011 0.000 0.804 51 A CB 1.361 20.355 19.000 -0.010 0.000 1.152 51 A HN 0.860 nan 8.150 nan 0.000 0.487 52 A N 1.842 124.659 122.820 -0.006 0.000 2.168 52 A HA 0.294 4.617 4.320 0.004 0.000 0.215 52 A C 1.643 179.225 177.584 -0.003 0.000 1.152 52 A CA 1.663 53.698 52.037 -0.004 0.000 0.716 52 A CB -0.098 18.901 19.000 -0.001 0.000 0.794 52 A HN 1.300 nan 8.150 nan 0.000 0.465 53 G N -1.006 107.792 108.800 -0.003 0.000 3.159 53 G HA2 0.144 4.107 3.960 0.004 0.000 0.232 53 G HA3 0.144 4.107 3.960 0.004 0.000 0.232 53 G C 0.165 175.063 174.900 -0.004 0.000 1.116 53 G CA -0.350 44.748 45.100 -0.003 0.000 0.767 53 G HN 0.325 nan 8.290 nan 0.000 0.547 54 N N 1.152 119.849 118.700 -0.006 0.000 2.513 54 N HA 0.259 5.001 4.740 0.004 0.000 0.274 54 N C -1.167 174.339 175.510 -0.007 0.000 1.189 54 N CA -1.875 51.171 53.050 -0.007 0.000 0.975 54 N CB 1.814 40.295 38.487 -0.010 0.000 1.157 54 N HN -0.114 nan 8.380 nan 0.000 0.465 55 P HA -0.096 nan 4.420 nan 0.000 0.217 55 P C -0.269 177.025 177.300 -0.009 0.000 1.148 55 P CA 1.548 64.644 63.100 -0.007 0.000 0.828 55 P CB 0.562 32.258 31.700 -0.007 0.000 0.783 56 E N -1.263 118.930 120.200 -0.011 0.000 2.238 56 E HA 0.254 4.606 4.350 0.004 0.000 0.267 56 E C -2.038 174.552 176.600 -0.018 0.000 0.887 56 E CA -2.199 54.193 56.400 -0.014 0.000 0.769 56 E CB 2.023 31.713 29.700 -0.016 0.000 1.187 56 E HN -0.054 nan 8.360 nan 0.000 0.416 57 P HA 0.047 nan 4.420 nan 0.000 0.224 57 P C 0.014 177.293 177.300 -0.035 0.000 1.157 57 P CA 0.425 63.511 63.100 -0.023 0.000 0.799 57 P CB 0.330 32.018 31.700 -0.020 0.000 0.809 58 A N -0.265 122.530 122.820 -0.041 0.000 2.462 58 A HA 0.283 4.606 4.320 0.004 0.000 0.243 58 A C 1.037 178.584 177.584 -0.061 0.000 1.076 58 A CA 0.191 52.193 52.037 -0.059 0.000 0.773 58 A CB 0.142 19.107 19.000 -0.057 0.000 1.010 58 A HN -0.034 nan 8.150 nan 0.000 0.493 59 V N 0.979 120.844 119.914 -0.081 0.000 3.449 59 V HA 0.633 4.755 4.120 0.004 0.000 0.208 59 V C 0.773 176.788 176.094 -0.132 0.000 1.269 59 V CA 1.064 63.317 62.300 -0.079 0.000 1.301 59 V CB -0.368 31.427 31.823 -0.047 0.000 1.306 59 V HN 1.530 nan 8.190 nan 0.000 0.531 60 A N -0.585 122.121 122.820 -0.190 0.000 2.597 60 A HA 0.685 5.008 4.320 0.004 0.000 0.292 60 A C -0.973 176.376 177.584 -0.392 0.000 1.057 60 A CA -0.204 51.630 52.037 -0.338 0.000 0.674 60 A CB 1.436 20.126 19.000 -0.517 0.000 1.278 60 A HN 0.124 nan 8.150 nan 0.000 0.416 61 T N 1.471 115.762 114.554 -0.438 0.000 2.809 61 T HA 0.579 4.932 4.350 0.004 0.000 0.284 61 T C -1.065 173.371 174.700 -0.440 0.000 0.992 61 T CA 0.061 61.956 62.100 -0.342 0.000 0.957 61 T CB 0.141 68.909 68.868 -0.168 0.000 0.942 61 T HN 0.349 nan 8.240 nan 0.000 0.439 62 F N 2.921 122.784 119.950 -0.146 0.000 2.390 62 F HA 0.387 4.917 4.527 0.004 0.000 0.361 62 F C 0.794 176.395 175.800 -0.331 0.000 1.124 62 F CA -0.992 56.822 58.000 -0.310 0.000 1.149 62 F CB 0.271 39.004 39.000 -0.445 0.000 1.160 62 F HN 0.403 nan 8.300 nan 0.000 0.501 63 N N 3.549 122.153 118.700 -0.160 0.000 2.426 63 N HA 0.400 5.142 4.740 0.004 0.000 0.275 63 N C -1.264 174.126 175.510 -0.200 0.000 1.019 63 N CA -0.462 52.539 53.050 -0.082 0.000 0.941 63 N CB 0.728 39.217 38.487 0.003 0.000 1.123 63 N HN 0.267 nan 8.380 nan 0.000 0.486 64 F N 0.745 120.759 119.950 0.107 0.000 2.410 64 F HA 0.532 5.061 4.527 0.003 0.000 0.349 64 F C 1.389 177.221 175.800 0.054 0.000 1.117 64 F CA -0.621 57.425 58.000 0.076 0.000 1.104 64 F CB 1.081 40.118 39.000 0.062 0.000 1.122 64 F HN 0.404 nan 8.300 nan 0.000 0.483 65 G N 2.479 111.391 108.800 0.186 0.000 2.531 65 G HA2 0.429 4.391 3.960 0.004 0.000 0.313 65 G HA3 0.429 4.391 3.960 0.004 0.000 0.313 65 G C -1.958 173.007 174.900 0.108 0.000 1.238 65 G CA -1.462 43.708 45.100 0.116 0.000 0.994 65 G HN 0.403 nan 8.290 nan 0.000 0.493 66 P HA -0.008 nan 4.420 nan 0.000 0.223 66 P C 1.406 178.737 177.300 0.051 0.000 1.144 66 P CA 1.441 64.573 63.100 0.054 0.000 0.783 66 P CB 0.279 32.002 31.700 0.039 0.000 0.771 67 A N -0.943 121.912 122.820 0.058 0.000 2.275 67 A HA 0.447 4.769 4.320 0.004 0.000 0.212 67 A C 1.175 178.798 177.584 0.065 0.000 1.201 67 A CA 0.108 52.175 52.037 0.051 0.000 0.843 67 A CB -0.714 18.312 19.000 0.044 0.000 0.873 67 A HN 0.211 nan 8.150 nan 0.000 0.492 68 A N -0.134 122.743 122.820 0.095 0.000 2.454 68 A HA 0.545 4.867 4.320 0.004 0.000 0.260 68 A C 1.419 179.036 177.584 0.055 0.000 1.106 68 A CA 0.306 52.413 52.037 0.117 0.000 0.780 68 A CB 0.205 19.345 19.000 0.233 0.000 1.044 68 A HN 0.982 nan 8.150 nan 0.000 0.498 69 A N 2.496 125.338 122.820 0.036 0.000 1.929 69 A HA 0.260 4.582 4.320 0.004 0.000 0.216 69 A C 0.703 178.269 177.584 -0.029 0.000 1.176 69 A CA 1.768 53.808 52.037 0.005 0.000 0.628 69 A CB -0.391 18.613 19.000 0.006 0.000 0.816 69 A HN 1.000 nan 8.150 nan 0.000 0.444 70 D N -4.383 115.985 120.400 -0.054 0.000 2.692 70 D HA 0.453 5.095 4.640 0.004 0.000 0.303 70 D C -0.902 175.220 176.300 -0.296 0.000 1.278 70 D CA -0.656 53.262 54.000 -0.137 0.000 0.852 70 D CB 0.234 40.972 40.800 -0.104 0.000 1.375 70 D HN -0.162 nan 8.370 nan 0.000 0.453 71 Q N -0.532 118.987 119.800 -0.469 0.000 2.404 71 Q HA 0.337 4.679 4.340 0.004 0.000 0.368 71 Q C -0.773 174.864 176.000 -0.605 0.000 0.939 71 Q CA -0.252 54.914 55.803 -1.062 0.000 1.099 71 Q CB 0.722 28.913 28.738 -0.912 0.000 1.284 71 Q HN 0.263 nan 8.270 nan 0.000 0.421 72 R N 0.301 120.652 120.500 -0.247 0.000 2.460 72 R HA 0.858 5.201 4.340 0.004 0.000 0.303 72 R C -1.246 175.090 176.300 0.060 0.000 0.968 72 R CA -0.380 55.678 56.100 -0.069 0.000 0.889 72 R CB 0.979 31.242 30.300 -0.062 0.000 1.123 72 R HN 0.270 nan 8.270 nan 0.000 0.455 73 A N 2.176 124.953 122.820 -0.071 0.000 2.587 73 A HA 0.826 5.149 4.320 0.004 0.000 0.293 73 A C -1.798 175.587 177.584 -0.331 0.000 1.087 73 A CA -0.435 51.436 52.037 -0.276 0.000 0.692 73 A CB 1.990 20.524 19.000 -0.778 0.000 1.291 73 A HN 0.840 nan 8.150 nan 0.000 0.407 74 A N 0.021 122.696 122.820 -0.242 0.000 2.572 74 A HA 0.979 5.301 4.320 0.004 0.000 0.295 74 A C -0.421 177.168 177.584 0.008 0.000 1.072 74 A CA 0.110 52.084 52.037 -0.106 0.000 0.691 74 A CB 1.633 20.605 19.000 -0.048 0.000 1.291 74 A HN 2.154 nan 8.150 nan 0.000 0.404 75 T N -0.202 114.392 114.554 0.065 0.000 2.661 75 T HA 0.639 4.991 4.350 0.004 0.000 0.305 75 T C -1.604 173.141 174.700 0.074 0.000 1.441 75 T CA -0.568 61.601 62.100 0.115 0.000 0.999 75 T CB 1.085 70.098 68.868 0.242 0.000 1.650 75 T HN 0.807 nan 8.240 nan 0.000 0.489 76 R N 0.980 121.517 120.500 0.062 0.000 2.621 76 R HA 0.795 5.137 4.340 0.004 0.000 0.292 76 R C -0.585 175.736 176.300 0.035 0.000 0.969 76 R CA -0.799 55.325 56.100 0.040 0.000 0.887 76 R CB 1.829 32.144 30.300 0.026 0.000 1.180 76 R HN 0.716 nan 8.270 nan 0.000 0.450 77 I N -1.858 118.728 120.570 0.027 0.000 3.042 77 I HA 0.625 4.798 4.170 0.004 0.000 0.310 77 I C -0.953 175.169 176.117 0.009 0.000 1.117 77 I CA -1.510 59.800 61.300 0.017 0.000 1.003 77 I CB 2.404 40.416 38.000 0.021 0.000 1.228 77 I HN 0.411 nan 8.210 nan 0.000 0.443 78 R N 3.678 124.179 120.500 0.002 0.000 2.407 78 R HA 0.737 5.080 4.340 0.004 0.000 0.303 78 R C -1.306 174.994 176.300 -0.001 0.000 0.981 78 R CA -0.575 55.525 56.100 -0.000 0.000 0.905 78 R CB 1.568 31.866 30.300 -0.003 0.000 1.099 78 R HN 0.539 nan 8.270 nan 0.000 0.459 79 L N 1.936 123.159 121.223 0.000 0.000 2.349 79 L HA 0.427 4.769 4.340 0.004 0.000 0.278 79 L C 0.824 177.693 176.870 -0.001 0.000 0.996 79 L CA -0.630 54.210 54.840 -0.000 0.000 0.825 79 L CB 2.037 44.097 42.059 0.001 0.000 1.243 79 L HN 0.822 nan 8.230 nan 0.000 0.412 80 A N 3.236 126.055 122.820 -0.002 0.000 2.014 80 A HA 0.009 4.332 4.320 0.004 0.000 0.218 80 A C 0.667 178.251 177.584 -0.001 0.000 1.163 80 A CA 1.125 53.160 52.037 -0.002 0.000 0.652 80 A CB 0.019 19.017 19.000 -0.003 0.000 0.808 80 A HN 0.825 nan 8.150 nan 0.000 0.449 81 Q N -3.335 116.465 119.800 -0.001 0.000 2.738 81 Q HA 0.295 4.638 4.340 0.004 0.000 0.301 81 Q C -1.239 174.762 176.000 0.000 0.000 0.901 81 Q CA -0.758 55.045 55.803 -0.000 0.000 0.756 81 Q CB 0.059 28.796 28.738 -0.001 0.000 1.463 81 Q HN -0.044 nan 8.270 nan 0.000 0.432 82 T N 2.397 116.952 114.554 0.001 0.000 2.866 82 T HA 0.150 4.502 4.350 0.004 0.000 0.293 82 T C -0.470 174.230 174.700 0.001 0.000 1.005 82 T CA 0.950 63.050 62.100 0.001 0.000 1.162 82 T CB -0.160 68.709 68.868 0.001 0.000 0.968 82 T HN 0.526 nan 8.240 nan 0.000 0.530 83 Q N 1.603 121.404 119.800 0.002 0.000 2.756 83 Q HA 0.435 4.778 4.340 0.004 0.000 0.295 83 Q C -2.123 173.878 176.000 0.002 0.000 0.903 83 Q CA -1.149 54.655 55.803 0.002 0.000 0.768 83 Q CB 0.995 29.734 28.738 0.000 0.000 1.472 83 Q HN 0.289 nan 8.270 nan 0.000 0.416 84 D N 0.752 121.153 120.400 0.003 0.000 2.277 84 D HA 0.405 5.047 4.640 0.004 0.000 0.249 84 D C -0.841 175.461 176.300 0.003 0.000 1.134 84 D CA -0.104 53.898 54.000 0.004 0.000 0.863 84 D CB 1.706 42.508 40.800 0.004 0.000 1.143 84 D HN 0.331 nan 8.370 nan 0.000 0.458 85 V N 4.102 124.019 119.914 0.005 0.000 2.498 85 V HA 0.332 4.454 4.120 0.004 0.000 0.279 85 V C 0.375 176.473 176.094 0.006 0.000 1.048 85 V CA -0.466 61.837 62.300 0.006 0.000 0.967 85 V CB 0.840 32.669 31.823 0.010 0.000 0.988 85 V HN 0.390 nan 8.190 nan 0.000 0.473 86 I N 3.772 124.343 120.570 0.002 0.000 2.493 86 I HA 0.774 4.946 4.170 0.004 0.000 0.298 86 I C 0.203 176.320 176.117 0.000 0.000 0.998 86 I CA -0.395 60.906 61.300 0.002 0.000 1.137 86 I CB 1.899 39.897 38.000 -0.002 0.000 1.310 86 I HN 0.658 nan 8.210 nan 0.000 0.445 87 A N 6.969 129.796 122.820 0.011 0.000 2.343 87 A HA 0.888 5.210 4.320 0.004 0.000 0.316 87 A C -1.009 176.593 177.584 0.029 0.000 1.104 87 A CA -0.511 51.536 52.037 0.017 0.000 0.768 87 A CB 0.932 19.956 19.000 0.039 0.000 1.213 87 A HN 0.667 nan 8.150 nan 0.000 0.456 88 L N 2.068 123.298 121.223 0.011 0.000 2.325 88 L HA 0.711 5.054 4.340 0.004 0.000 0.281 88 L C 0.225 177.239 176.870 0.239 0.000 1.004 88 L CA -0.578 54.331 54.840 0.114 0.000 0.823 88 L CB 1.908 44.037 42.059 0.117 0.000 1.236 88 L HN 0.765 nan 8.230 nan 0.000 0.415 89 A N 3.454 126.429 122.820 0.258 0.000 2.287 89 A HA 0.581 4.903 4.320 0.004 0.000 0.317 89 A C -0.546 177.189 177.584 0.252 0.000 1.220 89 A CA -0.589 51.610 52.037 0.271 0.000 0.835 89 A CB 1.077 20.169 19.000 0.153 0.000 1.180 89 A HN 0.696 nan 8.150 nan 0.000 0.500 90 K N 3.576 124.141 120.400 0.274 0.000 2.213 90 K HA 0.546 4.868 4.320 0.004 0.000 0.270 90 K C -0.172 176.459 176.600 0.050 0.000 1.002 90 K CA -0.492 55.834 56.287 0.066 0.000 0.868 90 K CB 0.544 32.930 32.500 -0.190 0.000 1.093 90 K HN 0.661 nan 8.250 nan 0.000 0.454 91 M N 2.651 122.258 119.600 0.011 0.000 2.371 91 M HA 0.270 4.752 4.480 0.004 0.000 0.301 91 M C 1.175 177.471 176.300 -0.007 0.000 1.173 91 M CA -0.351 54.954 55.300 0.009 0.000 1.020 91 M CB 0.714 33.315 32.600 0.002 0.000 1.490 91 M HN 0.835 nan 8.290 nan 0.000 0.485 92 A N 0.695 123.514 122.820 -0.001 0.000 2.070 92 A HA -0.143 4.180 4.320 0.004 0.000 0.220 92 A C 1.214 178.790 177.584 -0.014 0.000 1.159 92 A CA 1.781 53.815 52.037 -0.004 0.000 0.656 92 A CB -0.825 18.177 19.000 0.003 0.000 0.800 92 A HN 0.865 nan 8.150 nan 0.000 0.453 93 D N -2.183 118.207 120.400 -0.016 0.000 2.349 93 D HA 0.246 4.889 4.640 0.004 0.000 0.224 93 D C 1.193 177.474 176.300 -0.031 0.000 1.029 93 D CA 1.018 55.007 54.000 -0.019 0.000 0.879 93 D CB -0.449 40.342 40.800 -0.014 0.000 0.906 93 D HN 0.717 nan 8.370 nan 0.000 0.528 94 G N 0.237 109.010 108.800 -0.046 0.000 2.234 94 G HA2 -0.287 3.675 3.960 0.004 0.000 0.235 94 G HA3 -0.287 3.675 3.960 0.004 0.000 0.235 94 G C 0.461 175.317 174.900 -0.073 0.000 0.997 94 G CA 0.326 45.384 45.100 -0.071 0.000 0.623 94 G HN 0.799 nan 8.290 nan 0.000 0.514 95 S N -0.568 115.107 115.700 -0.042 0.000 2.593 95 S HA 0.671 5.143 4.470 0.004 0.000 0.269 95 S C -0.075 174.514 174.600 -0.018 0.000 1.334 95 S CA 0.144 58.329 58.200 -0.025 0.000 1.015 95 S CB 2.397 65.591 63.200 -0.009 0.000 0.912 95 S HN 1.243 nan 8.310 nan 0.000 0.541 96 V N 1.850 121.769 119.914 0.009 0.000 2.668 96 V HA 0.510 4.632 4.120 0.004 0.000 0.304 96 V C -0.083 176.052 176.094 0.067 0.000 1.071 96 V CA -0.806 61.527 62.300 0.055 0.000 0.894 96 V CB 1.579 33.450 31.823 0.079 0.000 1.008 96 V HN 1.040 nan 8.190 nan 0.000 0.425 97 V N 1.788 121.750 119.914 0.079 0.000 2.834 97 V HA 0.768 4.891 4.120 0.004 0.000 0.313 97 V C -0.394 175.748 176.094 0.081 0.000 1.060 97 V CA -0.762 61.578 62.300 0.065 0.000 0.989 97 V CB 1.714 33.564 31.823 0.046 0.000 1.041 97 V HN 0.910 nan 8.190 nan 0.000 0.459 98 K N 2.019 122.455 120.400 0.060 0.000 2.397 98 K HA 0.836 5.158 4.320 0.004 0.000 0.253 98 K C -0.738 175.886 176.600 0.039 0.000 0.932 98 K CA -0.305 56.016 56.287 0.057 0.000 0.795 98 K CB 1.940 34.471 32.500 0.052 0.000 1.159 98 K HN 1.248 nan 8.250 nan 0.000 0.424 99 A N 3.211 126.053 122.820 0.036 0.000 2.430 99 A HA 0.632 4.954 4.320 0.004 0.000 0.300 99 A C -1.524 176.072 177.584 0.021 0.000 1.124 99 A CA -0.633 51.419 52.037 0.025 0.000 0.766 99 A CB 2.030 21.043 19.000 0.022 0.000 1.328 99 A HN 0.686 nan 8.150 nan 0.000 0.424 100 Q N -0.427 119.382 119.800 0.015 0.000 2.352 100 Q HA 0.574 4.916 4.340 0.004 0.000 0.270 100 Q C -1.713 174.293 176.000 0.010 0.000 1.006 100 Q CA -0.280 55.531 55.803 0.012 0.000 0.880 100 Q CB 2.530 31.276 28.738 0.012 0.000 1.392 100 Q HN 0.831 nan 8.270 nan 0.000 0.401 101 T N 1.276 115.835 114.554 0.009 0.000 2.993 101 T HA 0.469 4.821 4.350 0.004 0.000 0.312 101 T C -1.190 173.513 174.700 0.006 0.000 1.115 101 T CA -0.227 61.877 62.100 0.007 0.000 1.027 101 T CB 1.531 70.403 68.868 0.007 0.000 1.116 101 T HN 0.488 nan 8.240 nan 0.000 0.464 102 T N 3.432 117.989 114.554 0.005 0.000 2.817 102 T HA 0.525 4.877 4.350 0.004 0.000 0.293 102 T C -0.266 174.437 174.700 0.004 0.000 0.964 102 T CA -0.457 61.646 62.100 0.004 0.000 1.085 102 T CB 0.839 69.709 68.868 0.004 0.000 0.921 102 T HN 0.424 nan 8.240 nan 0.000 0.502 103 V N 4.861 124.777 119.914 0.004 0.000 2.350 103 V HA 0.326 4.448 4.120 0.004 0.000 0.285 103 V C 0.279 176.375 176.094 0.003 0.000 1.014 103 V CA -1.018 61.284 62.300 0.004 0.000 0.831 103 V CB 1.169 32.994 31.823 0.005 0.000 1.000 103 V HN 0.756 nan 8.190 nan 0.000 0.433 104 K N 3.150 123.552 120.400 0.003 0.000 2.218 104 K HA 0.640 4.963 4.320 0.004 0.000 0.276 104 K C -0.842 175.759 176.600 0.002 0.000 1.022 104 K CA -0.465 55.824 56.287 0.002 0.000 0.946 104 K CB 1.872 34.373 32.500 0.002 0.000 1.000 104 K HN 0.429 nan 8.250 nan 0.000 0.468 105 V N 2.410 122.325 119.914 0.002 0.000 2.487 105 V HA 0.103 4.225 4.120 0.004 0.000 0.298 105 V C -0.127 175.968 176.094 0.001 0.000 1.028 105 V CA -0.900 61.401 62.300 0.002 0.000 0.860 105 V CB 1.864 33.687 31.823 0.001 0.000 0.991 105 V HN 0.795 nan 8.190 nan 0.000 0.427 106 T N 6.255 120.810 114.554 0.001 0.000 2.871 106 T HA 0.243 4.595 4.350 0.004 0.000 0.296 106 T C 0.513 175.213 174.700 0.001 0.000 0.998 106 T CA 0.175 62.275 62.100 0.001 0.000 1.162 106 T CB -0.205 68.664 68.868 0.001 0.000 0.947 106 T HN 0.415 nan 8.240 nan 0.000 0.536 107 I N 3.116 123.686 120.570 0.001 0.000 3.089 107 I HA 0.013 4.185 4.170 0.004 0.000 0.321 107 I C 1.609 177.727 176.117 0.000 0.000 1.222 107 I CA 1.198 62.499 61.300 0.000 0.000 1.452 107 I CB -0.340 37.661 38.000 0.000 0.000 1.321 107 I HN 1.017 nan 8.210 nan 0.000 0.539 108 G N 3.821 112.621 108.800 0.000 0.000 2.254 108 G HA2 -0.147 3.816 3.960 0.004 0.000 0.225 108 G HA3 -0.147 3.816 3.960 0.004 0.000 0.225 108 G C 0.361 175.261 174.900 0.000 0.000 1.003 108 G CA -0.250 44.850 45.100 0.000 0.000 0.622 108 G HN 1.057 nan 8.290 nan 0.000 0.507 112 G N 0.000 108.798 108.800 -0.003 0.000 5.446 112 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 112 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 112 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925