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 1uva_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITcGQVNSAV GPcLTYARGG AGPSAAccSG VRSLKAAAST TADRRTAcNc DATA SEQUENCE LKNAARGIKG LNAGNAASIP SKcGVSVPYT ISASIDcSRV S 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.124 176.117 0.011 0.000 1.063 1 I CA 0.000 61.307 61.300 0.012 0.000 1.566 1 I CB 0.000 38.009 38.000 0.015 0.000 1.214 2 T N 1.979 116.539 114.554 0.010 0.000 2.881 2 T HA 0.337 4.691 4.350 0.008 0.000 0.278 2 T C 1.232 175.939 174.700 0.012 0.000 0.982 2 T CA -0.153 61.953 62.100 0.010 0.000 0.989 2 T CB 1.303 70.176 68.868 0.008 0.000 1.058 2 T HN 0.649 nan 8.240 nan 0.000 0.529 3 c N 0.869 119.475 118.600 0.011 0.000 2.464 3 c HA 0.231 4.806 4.570 0.008 0.000 0.278 3 c C 2.954 177.051 174.090 0.012 0.000 1.375 3 c CA 0.649 56.986 56.329 0.012 0.000 1.761 3 c CB -1.651 40.865 42.510 0.010 0.000 1.944 3 c HN 1.075 nan 8.230 nan 0.000 0.509 4 G N -0.135 108.671 108.800 0.010 0.000 2.422 4 G HA2 -0.193 3.772 3.960 0.008 0.000 0.218 4 G HA3 -0.193 3.772 3.960 0.008 0.000 0.218 4 G C 1.548 176.454 174.900 0.010 0.000 1.140 4 G CA 0.393 45.499 45.100 0.009 0.000 0.775 4 G HN 0.662 nan 8.290 nan 0.000 0.545 5 Q N -0.096 119.710 119.800 0.011 0.000 2.124 5 Q HA -0.057 4.288 4.340 0.008 0.000 0.202 5 Q C 2.762 178.771 176.000 0.014 0.000 0.977 5 Q CA 1.320 57.130 55.803 0.011 0.000 0.850 5 Q CB -0.172 28.572 28.738 0.011 0.000 0.901 5 Q HN 0.432 nan 8.270 nan 0.000 0.429 6 V N 1.282 121.206 119.914 0.016 0.000 2.283 6 V HA -0.211 3.914 4.120 0.008 0.000 0.243 6 V C 1.653 177.758 176.094 0.020 0.000 1.039 6 V CA 1.722 64.034 62.300 0.021 0.000 1.016 6 V CB -0.625 31.213 31.823 0.025 0.000 0.650 6 V HN 0.329 nan 8.190 nan 0.000 0.449 7 N N 0.315 119.025 118.700 0.017 0.000 2.104 7 N HA -0.162 4.582 4.740 0.008 0.000 0.190 7 N C 2.140 177.659 175.510 0.015 0.000 1.024 7 N CA 1.816 54.876 53.050 0.016 0.000 0.853 7 N CB -0.569 37.926 38.487 0.013 0.000 1.008 7 N HN 0.456 nan 8.380 nan 0.000 0.424 8 S N 0.217 115.925 115.700 0.013 0.000 2.348 8 S HA -0.038 4.437 4.470 0.008 0.000 0.221 8 S C 1.970 176.578 174.600 0.012 0.000 1.033 8 S CA 1.393 59.600 58.200 0.011 0.000 1.010 8 S CB -0.389 62.817 63.200 0.009 0.000 0.891 8 S HN 0.387 nan 8.310 nan 0.000 0.442 9 A N 0.169 122.997 122.820 0.013 0.000 1.933 9 A HA 0.025 4.349 4.320 0.008 0.000 0.218 9 A C 2.299 179.893 177.584 0.017 0.000 1.175 9 A CA 1.742 53.786 52.037 0.013 0.000 0.628 9 A CB -0.786 18.222 19.000 0.012 0.000 0.814 9 A HN 0.494 nan 8.150 nan 0.000 0.444 10 V N -0.709 119.217 119.914 0.021 0.000 3.471 10 V HA 0.075 4.200 4.120 0.008 0.000 0.258 10 V C 2.395 178.506 176.094 0.028 0.000 1.192 10 V CA 1.028 63.344 62.300 0.027 0.000 1.116 10 V CB -0.199 31.642 31.823 0.031 0.000 0.792 10 V HN 0.583 nan 8.190 nan 0.000 0.459 11 G N 1.869 110.682 108.800 0.023 0.000 2.475 11 G HA2 -0.187 3.778 3.960 0.008 0.000 0.220 11 G HA3 -0.187 3.778 3.960 0.008 0.000 0.220 11 G C 0.046 174.962 174.900 0.025 0.000 1.125 11 G CA 1.131 46.244 45.100 0.022 0.000 0.755 11 G HN 0.593 nan 8.290 nan 0.000 0.565 12 P HA 0.108 nan 4.420 nan 0.000 0.245 12 P C 0.931 178.258 177.300 0.045 0.000 1.212 12 P CA 0.300 63.417 63.100 0.028 0.000 0.774 12 P CB -0.093 31.618 31.700 0.019 0.000 0.999 13 c N -0.639 117.995 118.600 0.056 0.000 2.673 13 c HA 0.132 4.707 4.570 0.008 0.000 0.264 13 c C 2.616 176.760 174.090 0.089 0.000 1.304 13 c CA -0.347 56.038 56.329 0.094 0.000 1.727 13 c CB -1.667 40.901 42.510 0.096 0.000 1.932 13 c HN 0.185 nan 8.230 nan 0.000 0.563 14 L N 1.713 122.968 121.223 0.054 0.000 2.064 14 L HA -0.222 4.123 4.340 0.008 0.000 0.216 14 L C 2.308 179.202 176.870 0.040 0.000 1.077 14 L CA 2.193 57.055 54.840 0.036 0.000 0.766 14 L CB -1.246 40.829 42.059 0.027 0.000 0.890 14 L HN 0.337 nan 8.230 nan 0.000 0.435 15 T N -1.524 113.067 114.554 0.062 0.000 2.639 15 T HA -0.255 4.100 4.350 0.008 0.000 0.261 15 T C 1.659 176.421 174.700 0.103 0.000 1.053 15 T CA 1.623 63.764 62.100 0.069 0.000 1.158 15 T CB -0.591 68.322 68.868 0.074 0.000 0.863 15 T HN 0.482 nan 8.240 nan 0.000 0.413 16 Y N 1.553 121.854 120.300 0.002 0.000 2.256 16 Y HA -0.098 4.456 4.550 0.007 0.000 0.288 16 Y C 2.400 178.301 175.900 0.003 0.000 1.155 16 Y CA 0.905 59.006 58.100 0.002 0.000 1.203 16 Y CB -0.210 38.250 38.460 0.000 0.000 0.980 16 Y HN 0.212 nan 8.280 nan 0.000 0.530 17 A N 0.012 122.784 122.820 -0.079 0.000 2.067 17 A HA -0.045 4.280 4.320 0.008 0.000 0.217 17 A C 2.056 179.566 177.584 -0.124 0.000 1.156 17 A CA 0.963 52.908 52.037 -0.153 0.000 0.683 17 A CB -0.335 18.639 19.000 -0.043 0.000 0.808 17 A HN 0.476 nan 8.150 nan 0.000 0.455 18 R N -1.012 119.445 120.500 -0.071 0.000 2.359 18 R HA 0.290 4.635 4.340 0.008 0.000 0.231 18 R C 0.109 176.377 176.300 -0.054 0.000 0.913 18 R CA 0.590 56.660 56.100 -0.049 0.000 1.075 18 R CB 0.245 30.535 30.300 -0.017 0.000 1.087 18 R HN 0.577 nan 8.270 nan 0.000 0.515 19 G N -0.087 108.659 108.800 -0.091 0.000 2.905 19 G HA2 -0.092 3.873 3.960 0.008 0.000 0.210 19 G HA3 -0.092 3.873 3.960 0.008 0.000 0.210 19 G C -0.151 174.750 174.900 0.002 0.000 0.991 19 G CA -0.534 44.526 45.100 -0.067 0.000 1.210 19 G HN 0.380 nan 8.290 nan 0.000 0.602 20 G N -0.558 108.273 108.800 0.051 0.000 2.736 20 G HA2 0.912 4.877 3.960 0.008 0.000 0.229 20 G HA3 0.912 4.877 3.960 0.008 0.000 0.229 20 G C 0.719 175.774 174.900 0.258 0.000 1.380 20 G CA 0.303 45.539 45.100 0.227 0.000 1.040 20 G HN 1.733 nan 8.290 nan 0.000 0.568 21 A N -1.738 121.229 122.820 0.245 0.000 2.674 21 A HA 0.673 4.998 4.320 0.008 0.000 0.274 21 A C 0.429 178.041 177.584 0.046 0.000 1.065 21 A CA 0.839 52.964 52.037 0.147 0.000 0.978 21 A CB 0.263 19.306 19.000 0.072 0.000 1.242 21 A HN 2.166 nan 8.150 nan 0.000 0.583 22 G N 1.349 110.104 108.800 -0.075 0.000 1.875 22 G HA2 0.397 4.362 3.960 0.008 0.000 0.218 22 G HA3 0.397 4.362 3.960 0.008 0.000 0.218 22 G C -3.348 171.266 174.900 -0.477 0.000 1.648 22 G CA -0.409 44.481 45.100 -0.350 0.000 0.941 22 G HN 0.077 nan 8.290 nan 0.000 0.689 23 P HA 0.278 nan 4.420 nan 0.000 0.265 23 P C 0.867 178.040 177.300 -0.212 0.000 1.193 23 P CA 0.249 63.061 63.100 -0.479 0.000 0.765 23 P CB 1.259 32.663 31.700 -0.493 0.000 0.823 24 S N 1.817 117.460 115.700 -0.096 0.000 2.617 24 S HA 0.320 4.795 4.470 0.008 0.000 0.259 24 S C 1.546 176.115 174.600 -0.052 0.000 1.301 24 S CA -0.034 58.131 58.200 -0.060 0.000 0.984 24 S CB 0.275 63.460 63.200 -0.024 0.000 0.954 24 S HN 0.542 nan 8.310 nan 0.000 0.572 25 A N 0.609 123.406 122.820 -0.038 0.000 1.968 25 A HA 0.275 4.600 4.320 0.008 0.000 0.217 25 A C 2.311 179.883 177.584 -0.021 0.000 1.169 25 A CA 1.438 53.457 52.037 -0.031 0.000 0.638 25 A CB -1.562 17.423 19.000 -0.025 0.000 0.812 25 A HN 1.229 nan 8.150 nan 0.000 0.446 26 A N -0.902 121.909 122.820 -0.014 0.000 1.872 26 A HA -0.132 4.192 4.320 0.008 0.000 0.214 26 A C 2.393 179.975 177.584 -0.003 0.000 1.187 26 A CA 1.471 53.504 52.037 -0.006 0.000 0.614 26 A CB -1.429 17.571 19.000 -0.001 0.000 0.826 26 A HN 0.855 nan 8.150 nan 0.000 0.442 27 c N -0.690 117.910 118.600 -0.001 0.000 2.418 27 c HA -0.207 4.368 4.570 0.008 0.000 0.280 27 c C 2.807 176.898 174.090 0.001 0.000 1.223 27 c CA 1.447 57.782 56.329 0.010 0.000 1.736 27 c CB -1.709 40.816 42.510 0.024 0.000 2.056 27 c HN 0.666 nan 8.230 nan 0.000 0.459 28 c N 0.551 119.141 118.600 -0.016 0.000 2.403 28 c HA -0.101 4.474 4.570 0.008 0.000 0.279 28 c C 3.229 177.309 174.090 -0.017 0.000 1.269 28 c CA 2.018 58.334 56.329 -0.023 0.000 1.774 28 c CB -1.777 40.708 42.510 -0.041 0.000 1.993 28 c HN 0.850 nan 8.230 nan 0.000 0.496 29 S N -0.021 115.671 115.700 -0.014 0.000 2.461 29 S HA 0.034 4.509 4.470 0.008 0.000 0.228 29 S C 1.843 176.439 174.600 -0.006 0.000 1.005 29 S CA 1.399 59.593 58.200 -0.011 0.000 0.942 29 S CB -0.248 62.946 63.200 -0.010 0.000 0.776 29 S HN 0.665 nan 8.310 nan 0.000 0.514 30 G N 0.607 109.406 108.800 -0.002 0.000 2.430 30 G HA2 -0.033 3.932 3.960 0.008 0.000 0.216 30 G HA3 -0.033 3.932 3.960 0.008 0.000 0.216 30 G C 1.368 176.270 174.900 0.002 0.000 1.146 30 G CA 0.822 45.924 45.100 0.003 0.000 0.793 30 G HN 0.444 nan 8.290 nan 0.000 0.537 31 V N 0.604 120.518 119.914 -0.001 0.000 2.307 31 V HA -0.117 4.007 4.120 0.008 0.000 0.245 31 V C 2.880 178.966 176.094 -0.013 0.000 1.045 31 V CA 1.737 64.033 62.300 -0.006 0.000 1.024 31 V CB -0.459 31.359 31.823 -0.009 0.000 0.651 31 V HN 0.270 nan 8.190 nan 0.000 0.449 32 R N -0.151 120.341 120.500 -0.014 0.000 2.083 32 R HA -0.174 4.171 4.340 0.008 0.000 0.237 32 R C 2.708 179.002 176.300 -0.010 0.000 1.137 32 R CA 1.766 57.858 56.100 -0.015 0.000 0.951 32 R CB -0.618 29.674 30.300 -0.014 0.000 0.851 32 R HN 0.478 nan 8.270 nan 0.000 0.434 33 S N 0.923 116.619 115.700 -0.006 0.000 2.354 33 S HA -0.132 4.343 4.470 0.008 0.000 0.219 33 S C 1.888 176.488 174.600 0.001 0.000 1.035 33 S CA 1.178 59.377 58.200 -0.002 0.000 1.037 33 S CB -0.307 62.893 63.200 0.000 0.000 0.956 33 S HN 0.330 nan 8.310 nan 0.000 0.428 34 L N 1.274 122.498 121.223 0.003 0.000 2.042 34 L HA -0.139 4.206 4.340 0.008 0.000 0.210 34 L C 2.625 179.498 176.870 0.005 0.000 1.076 34 L CA 1.928 56.772 54.840 0.007 0.000 0.749 34 L CB -0.473 41.593 42.059 0.012 0.000 0.893 34 L HN 0.406 nan 8.230 nan 0.000 0.432 35 K N -0.243 120.154 120.400 -0.005 0.000 2.209 35 K HA -0.176 4.149 4.320 0.008 0.000 0.204 35 K C 1.792 178.389 176.600 -0.004 0.000 1.048 35 K CA 1.225 57.506 56.287 -0.010 0.000 0.940 35 K CB -0.016 32.469 32.500 -0.025 0.000 0.729 35 K HN 0.435 nan 8.250 nan 0.000 0.451 36 A N 0.335 123.154 122.820 -0.003 0.000 2.067 36 A HA 0.087 4.411 4.320 0.008 0.000 0.217 36 A C 2.066 179.652 177.584 0.003 0.000 1.156 36 A CA 1.221 53.258 52.037 -0.001 0.000 0.683 36 A CB -0.240 18.759 19.000 -0.002 0.000 0.808 36 A HN 0.416 nan 8.150 nan 0.000 0.455 37 A N -0.074 122.749 122.820 0.006 0.000 1.903 37 A HA 0.499 4.823 4.320 0.008 0.000 0.213 37 A C 1.662 179.253 177.584 0.012 0.000 1.185 37 A CA 0.866 52.908 52.037 0.009 0.000 0.628 37 A CB -0.700 18.307 19.000 0.010 0.000 0.830 37 A HN 0.998 nan 8.150 nan 0.000 0.446 38 A N 1.134 123.963 122.820 0.016 0.000 2.981 38 A HA 0.407 4.732 4.320 0.008 0.000 0.280 38 A C 1.429 179.024 177.584 0.019 0.000 1.797 38 A CA 0.543 52.594 52.037 0.023 0.000 1.456 38 A CB -0.731 18.290 19.000 0.034 0.000 1.057 38 A HN 0.793 nan 8.150 nan 0.000 0.602 39 S N 1.048 116.757 115.700 0.016 0.000 2.470 39 S HA 0.031 4.506 4.470 0.008 0.000 0.222 39 S C 1.103 175.712 174.600 0.015 0.000 1.024 39 S CA 0.916 59.124 58.200 0.013 0.000 0.931 39 S CB -0.358 62.847 63.200 0.009 0.000 0.791 39 S HN 0.967 nan 8.310 nan 0.000 0.513 40 T N -1.768 112.796 114.554 0.017 0.000 2.919 40 T HA 0.513 4.868 4.350 0.008 0.000 0.282 40 T C 1.024 175.738 174.700 0.022 0.000 1.020 40 T CA 0.084 62.194 62.100 0.017 0.000 0.994 40 T CB 0.990 69.866 68.868 0.013 0.000 1.180 40 T HN 0.042 nan 8.240 nan 0.000 0.566 41 T N 0.954 115.519 114.554 0.019 0.000 2.732 41 T HA 0.090 4.445 4.350 0.008 0.000 0.261 41 T C 2.469 177.180 174.700 0.018 0.000 1.040 41 T CA 1.156 63.269 62.100 0.021 0.000 1.145 41 T CB -1.034 67.843 68.868 0.015 0.000 0.866 41 T HN 0.808 nan 8.240 nan 0.000 0.427 42 A N 2.516 125.344 122.820 0.013 0.000 1.927 42 A HA -0.265 4.060 4.320 0.008 0.000 0.220 42 A C 2.056 179.649 177.584 0.015 0.000 1.185 42 A CA 2.198 54.242 52.037 0.011 0.000 0.639 42 A CB -0.946 18.059 19.000 0.008 0.000 0.820 42 A HN 0.414 nan 8.150 nan 0.000 0.451 43 D N -0.534 119.877 120.400 0.018 0.000 2.092 43 D HA -0.148 4.496 4.640 0.008 0.000 0.193 43 D C 2.067 178.386 176.300 0.031 0.000 0.994 43 D CA 1.478 55.491 54.000 0.022 0.000 0.828 43 D CB -0.416 40.397 40.800 0.021 0.000 0.963 43 D HN 0.513 nan 8.370 nan 0.000 0.450 44 R N 0.181 120.705 120.500 0.040 0.000 2.280 44 R HA 0.094 4.439 4.340 0.008 0.000 0.207 44 R C 2.004 178.332 176.300 0.047 0.000 1.043 44 R CA 0.317 56.454 56.100 0.062 0.000 1.006 44 R CB 0.207 30.557 30.300 0.083 0.000 0.885 44 R HN 0.066 nan 8.270 nan 0.000 0.467 45 R N -0.262 120.252 120.500 0.023 0.000 2.100 45 R HA 0.041 4.386 4.340 0.008 0.000 0.220 45 R C 1.885 178.188 176.300 0.005 0.000 1.091 45 R CA 1.221 57.323 56.100 0.004 0.000 0.986 45 R CB -0.411 29.888 30.300 -0.001 0.000 0.888 45 R HN 0.144 nan 8.270 nan 0.000 0.444 46 T N 1.284 115.846 114.554 0.014 0.000 2.770 46 T HA -0.000 4.355 4.350 0.008 0.000 0.258 46 T C 1.970 176.683 174.700 0.022 0.000 1.039 46 T CA 1.317 63.425 62.100 0.013 0.000 1.143 46 T CB -0.273 68.604 68.868 0.014 0.000 0.866 46 T HN 0.281 nan 8.240 nan 0.000 0.428 47 A N 0.565 123.406 122.820 0.034 0.000 1.986 47 A HA -0.178 4.147 4.320 0.008 0.000 0.220 47 A C 2.673 180.293 177.584 0.060 0.000 1.171 47 A CA 1.742 53.808 52.037 0.048 0.000 0.640 47 A CB -1.431 17.606 19.000 0.061 0.000 0.811 47 A HN 0.645 nan 8.150 nan 0.000 0.451 48 c N -0.344 118.287 118.600 0.053 0.000 2.450 48 c HA -0.015 4.560 4.570 0.008 0.000 0.279 48 c C 2.457 176.549 174.090 0.003 0.000 1.335 48 c CA 1.218 57.564 56.329 0.029 0.000 1.749 48 c CB -1.457 41.030 42.510 -0.038 0.000 1.963 48 c HN 0.626 nan 8.230 nan 0.000 0.501 49 N N -0.060 118.641 118.700 0.002 0.000 2.290 49 N HA -0.028 4.716 4.740 0.008 0.000 0.179 49 N C 1.659 177.173 175.510 0.007 0.000 1.016 49 N CA 1.556 54.605 53.050 -0.003 0.000 0.871 49 N CB -0.413 38.071 38.487 -0.005 0.000 0.987 49 N HN 0.544 nan 8.380 nan 0.000 0.431 50 c N 1.053 119.662 118.600 0.015 0.000 2.435 50 c HA 0.065 4.640 4.570 0.008 0.000 0.279 50 c C 2.807 176.910 174.090 0.022 0.000 1.321 50 c CA 0.112 56.451 56.329 0.017 0.000 1.752 50 c CB -1.187 41.335 42.510 0.020 0.000 1.959 50 c HN 0.383 nan 8.230 nan 0.000 0.500 51 L N 0.559 121.801 121.223 0.031 0.000 2.027 51 L HA -0.151 4.194 4.340 0.008 0.000 0.206 51 L C 2.679 179.566 176.870 0.027 0.000 1.074 51 L CA 1.575 56.439 54.840 0.040 0.000 0.745 51 L CB -0.548 41.552 42.059 0.070 0.000 0.898 51 L HN 0.356 nan 8.230 nan 0.000 0.433 52 K N -0.093 120.317 120.400 0.017 0.000 2.057 52 K HA -0.123 4.202 4.320 0.008 0.000 0.206 52 K C 1.858 178.461 176.600 0.004 0.000 1.050 52 K CA 1.483 57.774 56.287 0.006 0.000 0.935 52 K CB -0.197 32.299 32.500 -0.007 0.000 0.715 52 K HN 0.226 nan 8.250 nan 0.000 0.439 53 N N 0.923 119.626 118.700 0.004 0.000 2.205 53 N HA -0.151 4.594 4.740 0.008 0.000 0.186 53 N C 1.482 176.996 175.510 0.006 0.000 1.015 53 N CA 1.369 54.421 53.050 0.003 0.000 0.862 53 N CB -0.169 38.320 38.487 0.004 0.000 0.986 53 N HN 0.204 nan 8.380 nan 0.000 0.429 54 A N -0.192 122.634 122.820 0.009 0.000 2.072 54 A HA 0.368 4.692 4.320 0.008 0.000 0.216 54 A C 2.121 179.711 177.584 0.009 0.000 1.156 54 A CA 1.085 53.128 52.037 0.010 0.000 0.701 54 A CB -0.348 18.661 19.000 0.015 0.000 0.816 54 A HN 0.277 nan 8.150 nan 0.000 0.458 55 A N -0.217 122.608 122.820 0.009 0.000 1.975 55 A HA 0.013 4.337 4.320 0.008 0.000 0.215 55 A C 2.011 179.596 177.584 0.001 0.000 1.170 55 A CA 1.021 53.062 52.037 0.006 0.000 0.656 55 A CB -0.344 18.662 19.000 0.009 0.000 0.821 55 A HN 0.410 nan 8.150 nan 0.000 0.449 56 R N 0.093 120.593 120.500 0.001 0.000 2.391 56 R HA 0.046 4.391 4.340 0.008 0.000 0.225 56 R C 0.786 177.086 176.300 -0.001 0.000 1.079 56 R CA 0.602 56.701 56.100 -0.001 0.000 1.147 56 R CB -0.497 29.802 30.300 -0.002 0.000 1.103 56 R HN 0.418 nan 8.270 nan 0.000 0.499 57 G N 0.055 108.855 108.800 0.000 0.000 4.385 57 G HA2 0.206 4.171 3.960 0.008 0.000 0.283 57 G HA3 0.206 4.171 3.960 0.008 0.000 0.283 57 G C -0.754 174.146 174.900 0.000 0.000 1.020 57 G CA -0.327 44.773 45.100 0.001 0.000 0.790 57 G HN 0.073 nan 8.290 nan 0.000 0.420 58 I N 1.187 121.756 120.570 -0.001 0.000 2.509 58 I HA 0.372 4.547 4.170 0.008 0.000 0.293 58 I C -0.434 175.680 176.117 -0.006 0.000 1.020 58 I CA -1.369 59.930 61.300 -0.002 0.000 1.088 58 I CB 2.112 40.111 38.000 -0.003 0.000 1.267 58 I HN -0.104 nan 8.210 nan 0.000 0.430 59 K N 4.561 124.958 120.400 -0.006 0.000 2.253 59 K HA 0.605 4.930 4.320 0.008 0.000 0.277 59 K C 0.597 177.191 176.600 -0.011 0.000 1.053 59 K CA -0.135 56.148 56.287 -0.007 0.000 0.892 59 K CB 0.895 33.393 32.500 -0.005 0.000 1.102 59 K HN 0.914 nan 8.250 nan 0.000 0.469 60 G N 2.644 111.436 108.800 -0.015 0.000 2.138 60 G HA2 -0.228 3.736 3.960 0.008 0.000 0.193 60 G HA3 -0.228 3.736 3.960 0.008 0.000 0.193 60 G C -0.035 174.847 174.900 -0.031 0.000 0.998 60 G CA -0.623 44.464 45.100 -0.021 0.000 0.668 60 G HN 0.620 nan 8.290 nan 0.000 0.516 61 L N 1.755 122.962 121.223 -0.028 0.000 2.774 61 L HA 0.139 4.484 4.340 0.008 0.000 0.284 61 L C 0.914 177.755 176.870 -0.049 0.000 1.149 61 L CA -0.045 54.773 54.840 -0.036 0.000 1.069 61 L CB -0.260 41.785 42.059 -0.023 0.000 1.407 61 L HN 0.434 nan 8.230 nan 0.000 0.460 62 N N 3.120 121.775 118.700 -0.075 0.000 2.452 62 N HA 0.102 4.847 4.740 0.008 0.000 0.266 62 N C 1.022 176.478 175.510 -0.090 0.000 1.175 62 N CA 0.351 53.348 53.050 -0.087 0.000 0.945 62 N CB 1.331 39.742 38.487 -0.126 0.000 1.063 62 N HN 0.745 nan 8.380 nan 0.000 0.472 63 A N 3.403 126.188 122.820 -0.059 0.000 2.066 63 A HA 0.029 4.354 4.320 0.008 0.000 0.218 63 A C 1.870 179.424 177.584 -0.050 0.000 1.157 63 A CA 1.259 53.270 52.037 -0.044 0.000 0.670 63 A CB -0.522 18.464 19.000 -0.023 0.000 0.804 63 A HN 0.828 nan 8.150 nan 0.000 0.453 64 G N 0.435 109.196 108.800 -0.064 0.000 2.434 64 G HA2 -0.226 3.739 3.960 0.008 0.000 0.214 64 G HA3 -0.226 3.739 3.960 0.008 0.000 0.214 64 G C 1.340 176.184 174.900 -0.094 0.000 1.202 64 G CA 0.999 46.065 45.100 -0.057 0.000 0.788 64 G HN 0.519 nan 8.290 nan 0.000 0.539 65 N N 1.311 119.884 118.700 -0.212 0.000 2.188 65 N HA -0.019 4.725 4.740 0.008 0.000 0.184 65 N C 2.378 177.653 175.510 -0.391 0.000 1.018 65 N CA 1.239 53.998 53.050 -0.487 0.000 0.858 65 N CB -0.524 37.420 38.487 -0.906 0.000 0.989 65 N HN 0.323 nan 8.380 nan 0.000 0.426 66 A N 0.919 123.602 122.820 -0.228 0.000 1.858 66 A HA 0.064 4.388 4.320 0.008 0.000 0.216 66 A C 2.152 179.733 177.584 -0.005 0.000 1.190 66 A CA 1.849 53.831 52.037 -0.091 0.000 0.617 66 A CB -0.971 17.994 19.000 -0.058 0.000 0.827 66 A HN 0.291 nan 8.150 nan 0.000 0.443 67 A N -1.167 121.650 122.820 -0.005 0.000 2.248 67 A HA 0.132 4.457 4.320 0.008 0.000 0.210 67 A C 2.066 179.674 177.584 0.040 0.000 1.174 67 A CA 1.595 53.647 52.037 0.026 0.000 0.750 67 A CB -0.477 18.537 19.000 0.022 0.000 0.780 67 A HN 0.504 nan 8.150 nan 0.000 0.478 68 S N -1.057 114.681 115.700 0.063 0.000 2.523 68 S HA 0.157 4.632 4.470 0.008 0.000 0.217 68 S C 1.609 176.313 174.600 0.172 0.000 0.996 68 S CA 0.066 58.334 58.200 0.114 0.000 0.921 68 S CB -0.501 62.788 63.200 0.147 0.000 0.829 68 S HN 0.489 nan 8.310 nan 0.000 0.495 69 I N 2.608 123.302 120.570 0.207 0.000 2.118 69 I HA -0.144 4.030 4.170 0.008 0.000 0.241 69 I C -0.850 175.306 176.117 0.064 0.000 1.070 69 I CA 1.442 62.858 61.300 0.193 0.000 1.327 69 I CB -1.651 36.451 38.000 0.169 0.000 1.034 69 I HN 0.259 nan 8.210 nan 0.000 0.405 70 P HA -0.226 nan 4.420 nan 0.000 0.216 70 P C 1.964 179.258 177.300 -0.009 0.000 1.157 70 P CA 1.953 65.046 63.100 -0.012 0.000 0.880 70 P CB -0.008 31.667 31.700 -0.040 0.000 0.791 71 S N -0.494 115.210 115.700 0.006 0.000 2.348 71 S HA -0.160 4.314 4.470 0.008 0.000 0.221 71 S C 1.687 176.281 174.600 -0.010 0.000 1.033 71 S CA 1.324 59.525 58.200 0.002 0.000 1.010 71 S CB -0.786 62.423 63.200 0.016 0.000 0.891 71 S HN 0.035 nan 8.310 nan 0.000 0.442 72 K N 0.281 120.674 120.400 -0.012 0.000 2.515 72 K HA 0.079 4.404 4.320 0.008 0.000 0.196 72 K C 1.791 178.347 176.600 -0.072 0.000 1.038 72 K CA 0.516 56.768 56.287 -0.058 0.000 0.967 72 K CB -0.769 31.657 32.500 -0.123 0.000 0.780 72 K HN 0.444 nan 8.250 nan 0.000 0.483 73 c N -0.095 118.476 118.600 -0.048 0.000 3.019 73 c HA 0.251 4.826 4.570 0.008 0.000 0.295 73 c C 1.427 175.496 174.090 -0.035 0.000 1.256 73 c CA 0.168 56.469 56.329 -0.046 0.000 1.706 73 c CB -0.432 42.057 42.510 -0.035 0.000 2.153 73 c HN 0.699 nan 8.230 nan 0.000 0.618 74 G N 1.440 110.223 108.800 -0.030 0.000 2.176 74 G HA2 -0.198 3.767 3.960 0.008 0.000 0.252 74 G HA3 -0.198 3.767 3.960 0.008 0.000 0.252 74 G C -0.075 174.809 174.900 -0.026 0.000 1.024 74 G CA 0.467 45.552 45.100 -0.026 0.000 0.755 74 G HN 0.408 nan 8.290 nan 0.000 0.507 75 V N 0.593 120.489 119.914 -0.030 0.000 2.472 75 V HA 0.603 4.728 4.120 0.008 0.000 0.290 75 V C 0.657 176.726 176.094 -0.042 0.000 1.037 75 V CA -0.196 62.083 62.300 -0.035 0.000 0.908 75 V CB 1.971 33.770 31.823 -0.040 0.000 0.985 75 V HN 0.364 nan 8.190 nan 0.000 0.454 76 S N 3.916 119.591 115.700 -0.042 0.000 2.415 76 S HA 0.457 4.932 4.470 0.008 0.000 0.313 76 S C -0.297 174.263 174.600 -0.067 0.000 1.067 76 S CA -0.447 57.726 58.200 -0.045 0.000 1.099 76 S CB 0.739 63.920 63.200 -0.031 0.000 0.991 76 S HN 0.455 nan 8.310 nan 0.000 0.491 77 V N 5.729 125.583 119.914 -0.100 0.000 2.435 77 V HA 0.300 4.424 4.120 0.008 0.000 0.290 77 V C -0.821 175.186 176.094 -0.145 0.000 1.030 77 V CA -1.628 60.570 62.300 -0.171 0.000 0.881 77 V CB 1.334 32.980 31.823 -0.293 0.000 0.983 77 V HN 0.606 nan 8.190 nan 0.000 0.445 78 P HA -0.089 nan 4.420 nan 0.000 0.220 78 P C -0.156 177.178 177.300 0.057 0.000 1.148 78 P CA 1.366 64.460 63.100 -0.010 0.000 0.803 78 P CB 0.122 31.846 31.700 0.040 0.000 0.782 79 Y N -1.884 118.420 120.300 0.006 0.000 2.570 79 Y HA 0.652 5.203 4.550 0.001 0.000 0.345 79 Y C -0.315 175.590 175.900 0.007 0.000 1.014 79 Y CA -1.657 56.447 58.100 0.006 0.000 1.063 79 Y CB 0.190 38.653 38.460 0.005 0.000 1.272 79 Y HN -0.408 nan 8.280 nan 0.000 0.477 80 T N 4.588 119.317 114.554 0.292 0.000 2.884 80 T HA 0.277 4.631 4.350 0.008 0.000 0.298 80 T C 0.230 175.132 174.700 0.336 0.000 0.998 80 T CA -0.403 61.807 62.100 0.183 0.000 1.124 80 T CB 0.200 69.142 68.868 0.122 0.000 0.931 80 T HN 0.452 nan 8.240 nan 0.000 0.531 81 I N 4.567 125.237 120.570 0.167 0.000 2.581 81 I HA 0.228 4.402 4.170 0.008 0.000 0.285 81 I C 1.010 177.222 176.117 0.159 0.000 1.129 81 I CA 0.533 61.961 61.300 0.213 0.000 1.397 81 I CB -1.291 36.761 38.000 0.087 0.000 1.399 81 I HN 0.905 nan 8.210 nan 0.000 0.537 82 S N 4.606 120.402 115.700 0.160 0.000 2.671 82 S HA 0.666 5.140 4.470 0.008 0.000 0.270 82 S C -0.115 174.501 174.600 0.027 0.000 1.166 82 S CA -0.103 58.138 58.200 0.069 0.000 0.868 82 S CB 1.352 64.583 63.200 0.052 0.000 1.190 82 S HN 0.527 nan 8.310 nan 0.000 0.494 83 A N 0.441 123.264 122.820 0.004 0.000 2.324 83 A HA 0.473 4.798 4.320 0.008 0.000 0.220 83 A C 1.769 179.337 177.584 -0.027 0.000 1.209 83 A CA 0.867 52.895 52.037 -0.015 0.000 0.918 83 A CB -0.737 18.258 19.000 -0.009 0.000 0.959 83 A HN 0.851 nan 8.150 nan 0.000 0.507 84 S N 0.773 116.461 115.700 -0.020 0.000 2.368 84 S HA -0.030 4.444 4.470 0.008 0.000 0.225 84 S C 0.937 175.510 174.600 -0.044 0.000 1.030 84 S CA 0.447 58.634 58.200 -0.023 0.000 0.999 84 S CB -0.438 62.756 63.200 -0.010 0.000 0.844 84 S HN 0.475 nan 8.310 nan 0.000 0.459 85 I N 2.959 123.487 120.570 -0.069 0.000 2.932 85 I HA 0.016 4.191 4.170 0.008 0.000 0.295 85 I C 0.309 176.354 176.117 -0.120 0.000 1.227 85 I CA 0.011 61.236 61.300 -0.126 0.000 1.429 85 I CB -0.316 37.525 38.000 -0.265 0.000 1.339 85 I HN 0.120 nan 8.210 nan 0.000 0.589 86 D N 4.366 124.697 120.400 -0.115 0.000 2.473 86 D HA 0.235 4.880 4.640 0.008 0.000 0.226 86 D C 0.823 177.059 176.300 -0.106 0.000 1.089 86 D CA -0.432 53.515 54.000 -0.089 0.000 0.883 86 D CB 0.762 41.526 40.800 -0.060 0.000 1.029 86 D HN 0.500 nan 8.370 nan 0.000 0.517 87 c N 1.754 120.288 118.600 -0.110 0.000 2.398 87 c HA -0.199 4.376 4.570 0.008 0.000 0.279 87 c C 2.742 176.791 174.090 -0.067 0.000 1.250 87 c CA 1.430 57.697 56.329 -0.103 0.000 1.786 87 c CB -1.204 41.260 42.510 -0.075 0.000 2.018 87 c HN 0.793 nan 8.230 nan 0.000 0.494 88 S N 2.052 117.721 115.700 -0.052 0.000 2.402 88 S HA -0.233 4.242 4.470 0.008 0.000 0.233 88 S C 1.296 175.876 174.600 -0.033 0.000 1.030 88 S CA 1.706 59.885 58.200 -0.035 0.000 1.003 88 S CB -0.386 62.797 63.200 -0.029 0.000 0.813 88 S HN 0.803 nan 8.310 nan 0.000 0.477 89 R N 0.774 121.248 120.500 -0.044 0.000 2.767 89 R HA 0.591 4.935 4.340 0.008 0.000 0.377 89 R C -0.957 175.318 176.300 -0.042 0.000 1.151 89 R CA -0.653 55.426 56.100 -0.036 0.000 1.046 89 R CB -0.882 29.399 30.300 -0.031 0.000 1.404 89 R HN 0.211 nan 8.270 nan 0.000 0.580 90 V N 0.993 120.878 119.914 -0.048 0.000 2.461 90 V HA 0.298 4.423 4.120 0.008 0.000 0.275 90 V C 0.323 176.416 176.094 -0.001 0.000 1.047 90 V CA -0.209 62.066 62.300 -0.041 0.000 0.955 90 V CB 1.381 33.165 31.823 -0.065 0.000 0.988 90 V HN 0.544 nan 8.190 nan 0.000 0.471 91 S N 0.000 115.710 115.700 0.017 0.000 2.498 91 S HA 0.000 4.475 4.470 0.008 0.000 0.327 91 S CA 0.000 58.214 58.200 0.024 0.000 1.107 91 S CB 0.000 63.215 63.200 0.024 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517