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 1hyp_1_A DATA FIRST_RESID 6 DATA SEQUENCE PScPDLSIcL NILGGSLGTV DDccALIGGL GDIEAIVcLc IQLRALGILN DATA SEQUENCE LNRNLQLILN ScGRSYPSNA TcPRT 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 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P C 0.000 177.301 177.300 0.001 0.000 0.000 6 P CA 0.000 63.101 63.100 0.001 0.000 0.000 6 P CB 0.000 31.701 31.700 0.001 0.000 0.000 7 S N -0.245 115.456 115.700 0.001 0.000 2.383 7 S HA -0.159 nan 4.470 nan 0.000 0.229 7 S C -0.445 174.156 174.600 0.002 0.000 1.030 7 S CA 0.671 58.872 58.200 0.002 0.000 1.002 7 S CB 0.076 63.277 63.200 0.002 0.000 0.829 7 S HN 0.022 8.333 8.310 0.001 0.000 0.467 8 c N 5.026 123.627 118.600 0.002 0.000 2.624 8 c HA 0.224 nan 4.570 nan 0.000 0.397 8 c C -1.101 172.991 174.090 0.002 0.000 1.331 8 c CA -1.731 54.600 56.329 0.002 0.000 1.716 8 c CB -0.205 42.306 42.510 0.003 0.000 2.452 8 c HN 0.204 8.435 8.230 0.002 0.000 0.586 9 P HA 0.030 nan 4.420 nan 0.000 0.275 9 P C -1.682 175.619 177.300 0.002 0.000 1.266 9 P CA -1.017 62.085 63.100 0.002 0.000 0.793 9 P CB 0.802 32.503 31.700 0.002 0.000 1.074 10 D N -1.015 119.387 120.400 0.002 0.000 2.342 10 D HA -0.033 nan 4.640 nan 0.000 0.260 10 D C 0.006 176.307 176.300 0.002 0.000 1.278 10 D CA 0.051 54.052 54.000 0.002 0.000 0.910 10 D CB -0.649 40.152 40.800 0.002 0.000 1.079 10 D HN 0.019 8.390 8.370 0.002 0.000 0.496 11 L N 5.401 126.626 121.223 0.002 0.000 2.791 11 L HA 0.199 nan 4.340 nan 0.000 0.239 11 L C 0.984 177.855 176.870 0.002 0.000 1.203 11 L CA -1.016 53.825 54.840 0.003 0.000 1.002 11 L CB -0.384 41.677 42.059 0.003 0.000 1.295 11 L HN 0.136 8.691 8.230 0.002 -0.324 0.504 12 S N 2.698 118.399 115.700 0.002 0.000 2.374 12 S HA -0.389 nan 4.470 nan 0.000 0.227 12 S C 1.738 176.339 174.600 0.002 0.000 1.037 12 S CA 3.798 61.999 58.200 0.002 0.000 1.024 12 S CB -0.326 62.874 63.200 0.001 0.000 0.861 12 S HN -0.471 7.995 8.310 0.002 -0.156 0.456 13 I N 1.926 122.497 120.570 0.002 0.000 2.300 13 I HA -0.399 nan 4.170 nan 0.000 0.252 13 I C 0.748 176.867 176.117 0.002 0.000 1.119 13 I CA 2.539 63.840 61.300 0.002 0.000 1.384 13 I CB 0.174 38.175 38.000 0.002 0.000 1.062 13 I HN 0.007 8.218 8.210 0.002 0.000 0.426 14 c N -2.145 116.457 118.600 0.002 0.000 2.456 14 c HA -0.199 nan 4.570 nan 0.000 0.279 14 c C 1.846 175.937 174.090 0.002 0.000 1.427 14 c CA 2.616 58.947 56.329 0.003 0.000 1.778 14 c CB -1.597 40.915 42.510 0.004 0.000 1.842 14 c HN -0.539 7.553 8.230 0.003 0.140 0.531 15 L N -2.206 119.018 121.223 0.002 0.000 2.446 15 L HA -0.087 nan 4.340 nan 0.000 0.219 15 L C 1.412 178.282 176.870 0.001 0.000 1.116 15 L CA 1.623 56.463 54.840 0.001 0.000 0.844 15 L CB -0.639 41.421 42.059 0.001 0.000 0.970 15 L HN 0.275 8.349 8.230 0.002 0.158 0.457 16 N N 0.725 119.425 118.700 0.001 0.000 2.272 16 N HA -0.309 nan 4.740 nan 0.000 0.185 16 N C 1.598 177.108 175.510 0.000 0.000 1.014 16 N CA 3.091 56.141 53.050 0.000 0.000 0.870 16 N CB -0.598 37.889 38.487 0.001 0.000 0.975 16 N HN -0.573 7.807 8.380 0.001 0.000 0.433 17 I N 0.117 120.687 120.570 0.000 0.000 2.493 17 I HA -0.261 nan 4.170 nan 0.000 0.254 17 I C 1.426 177.543 176.117 -0.001 0.000 1.160 17 I CA 2.747 64.047 61.300 -0.000 0.000 1.445 17 I CB 0.124 38.124 38.000 -0.000 0.000 1.086 17 I HN -0.612 7.576 8.210 0.001 0.022 0.433 18 L N -0.533 120.690 121.223 -0.001 0.000 2.456 18 L HA -0.109 nan 4.340 nan 0.000 0.224 18 L C 1.093 177.962 176.870 -0.002 0.000 1.148 18 L CA 1.734 56.573 54.840 -0.001 0.000 0.825 18 L CB -0.799 41.260 42.059 -0.001 0.000 0.937 18 L HN 0.046 8.131 8.230 -0.000 0.144 0.450 19 G N -4.652 104.147 108.800 -0.001 0.000 3.277 19 G HA2 0.062 nan 3.960 nan 0.000 0.243 19 G HA3 0.062 nan 3.960 nan 0.000 0.243 19 G C 0.163 175.062 174.900 -0.001 0.000 1.107 19 G CA -0.393 44.706 45.100 -0.001 0.000 0.771 19 G HN -0.405 7.711 8.290 -0.001 0.174 0.544 20 G N -0.530 108.269 108.800 -0.001 0.000 2.213 20 G HA2 -0.374 nan 3.960 nan 0.000 0.226 20 G HA3 -0.374 nan 3.960 nan 0.000 0.226 20 G C -0.497 174.402 174.900 -0.001 0.000 0.992 20 G CA -0.327 44.772 45.100 -0.001 0.000 0.632 20 G HN -0.063 8.041 8.290 -0.001 0.185 0.511 21 S N 1.387 117.086 115.700 -0.001 0.000 2.481 21 S HA 0.028 nan 4.470 nan 0.000 0.276 21 S C 0.631 175.231 174.600 -0.000 0.000 1.247 21 S CA -0.203 57.997 58.200 -0.000 0.000 1.053 21 S CB 0.385 63.585 63.200 0.000 0.000 0.925 21 S HN -0.454 7.856 8.310 -0.001 0.000 0.491 22 L N 7.596 128.819 121.223 0.000 0.000 2.700 22 L HA 0.235 nan 4.340 nan 0.000 0.234 22 L C 1.020 177.890 176.870 0.001 0.000 1.156 22 L CA -0.380 54.460 54.840 0.000 0.000 0.946 22 L CB -0.298 41.761 42.059 0.000 0.000 1.216 22 L HN 0.625 8.855 8.230 -0.000 0.000 0.493 23 G N 0.714 109.515 108.800 0.001 0.000 2.408 23 G HA2 -0.190 nan 3.960 nan 0.000 0.217 23 G HA3 -0.190 nan 3.960 nan 0.000 0.217 23 G C -0.023 174.878 174.900 0.001 0.000 1.150 23 G CA 2.191 47.291 45.100 0.001 0.000 0.776 23 G HN -0.632 7.550 8.290 0.001 0.108 0.542 24 T N -3.540 111.015 114.554 0.002 0.000 3.176 24 T HA 0.285 nan 4.350 nan 0.000 0.263 24 T C 1.304 176.005 174.700 0.002 0.000 1.021 24 T CA -1.108 60.993 62.100 0.002 0.000 0.905 24 T CB -0.608 68.261 68.868 0.002 0.000 1.057 24 T HN -0.399 7.842 8.240 0.001 0.000 0.558 25 V N 3.350 123.265 119.914 0.003 0.000 2.343 25 V HA -0.456 nan 4.120 nan 0.000 0.247 25 V C 0.888 176.985 176.094 0.004 0.000 1.051 25 V CA 4.625 66.927 62.300 0.003 0.000 1.036 25 V CB -0.472 31.353 31.823 0.003 0.000 0.654 25 V HN -0.638 7.471 8.190 0.002 0.083 0.451 26 D N -2.107 118.296 120.400 0.004 0.000 2.117 26 D HA -0.324 nan 4.640 nan 0.000 0.197 26 D C 1.506 177.809 176.300 0.004 0.000 0.987 26 D CA 3.799 57.801 54.000 0.004 0.000 0.829 26 D CB -0.204 40.598 40.800 0.003 0.000 0.961 26 D HN 0.370 8.741 8.370 0.003 0.000 0.460 27 D N -0.643 119.759 120.400 0.003 0.000 2.117 27 D HA -0.234 nan 4.640 nan 0.000 0.198 27 D C 1.796 178.098 176.300 0.004 0.000 0.982 27 D CA 3.090 57.092 54.000 0.003 0.000 0.828 27 D CB -0.293 40.508 40.800 0.003 0.000 0.967 27 D HN -0.158 8.214 8.370 0.003 0.000 0.464 28 c N 0.386 118.989 118.600 0.004 0.000 2.429 28 c HA -0.253 nan 4.570 nan 0.000 0.277 28 c C 1.732 175.825 174.090 0.005 0.000 1.262 28 c CA 2.901 59.233 56.329 0.004 0.000 1.733 28 c CB -1.255 41.258 42.510 0.004 0.000 2.010 28 c HN -0.159 8.073 8.230 0.004 0.000 0.483 29 c N 0.470 119.073 118.600 0.006 0.000 2.432 29 c HA -0.278 nan 4.570 nan 0.000 0.280 29 c C 2.133 176.227 174.090 0.007 0.000 1.353 29 c CA 3.588 59.921 56.329 0.008 0.000 1.766 29 c CB -2.102 40.413 42.510 0.009 0.000 1.924 29 c HN -0.016 8.217 8.230 0.006 0.000 0.509 30 A N 1.292 124.115 122.820 0.005 0.000 1.851 30 A HA -0.334 nan 4.320 nan 0.000 0.216 30 A C 1.757 179.344 177.584 0.004 0.000 1.195 30 A CA 3.347 55.387 52.037 0.005 0.000 0.622 30 A CB -1.081 17.922 19.000 0.004 0.000 0.831 30 A HN -0.249 7.888 8.150 0.005 0.016 0.444 31 L N -2.296 118.930 121.223 0.004 0.000 1.990 31 L HA -0.410 nan 4.340 nan 0.000 0.213 31 L C 2.273 179.146 176.870 0.005 0.000 1.072 31 L CA 2.842 57.684 54.840 0.004 0.000 0.755 31 L CB -0.118 41.943 42.059 0.004 0.000 0.889 31 L HN -0.787 7.445 8.230 0.004 0.000 0.432 32 I N -6.758 113.816 120.570 0.006 0.000 2.493 32 I HA -0.220 nan 4.170 nan 0.000 0.254 32 I C 2.525 178.646 176.117 0.007 0.000 1.160 32 I CA 2.592 63.896 61.300 0.007 0.000 1.445 32 I CB -0.392 37.613 38.000 0.009 0.000 1.086 32 I HN -0.402 7.811 8.210 0.006 0.000 0.433 33 G N 0.776 109.580 108.800 0.006 0.000 2.443 33 G HA2 -0.239 nan 3.960 nan 0.000 0.219 33 G HA3 -0.239 nan 3.960 nan 0.000 0.219 33 G C 0.860 175.762 174.900 0.004 0.000 1.131 33 G CA 1.150 46.253 45.100 0.006 0.000 0.775 33 G HN 0.232 8.526 8.290 0.007 0.000 0.547 34 G N -0.037 108.765 108.800 0.004 0.000 2.559 34 G HA2 -0.143 nan 3.960 nan 0.000 0.216 34 G HA3 -0.143 nan 3.960 nan 0.000 0.216 34 G C -0.334 174.568 174.900 0.003 0.000 1.126 34 G CA -0.003 45.099 45.100 0.003 0.000 0.778 34 G HN -0.324 7.859 8.290 0.004 0.109 0.543 35 L N -0.645 120.580 121.223 0.003 0.000 2.360 35 L HA 0.205 nan 4.340 nan 0.000 0.271 35 L C 0.813 177.685 176.870 0.003 0.000 1.057 35 L CA -1.042 53.800 54.840 0.003 0.000 0.803 35 L CB 0.978 43.040 42.059 0.004 0.000 1.207 35 L HN -0.648 7.390 8.230 0.004 0.195 0.445 36 G N 0.642 109.443 108.800 0.003 0.000 2.554 36 G HA2 -0.183 nan 3.960 nan 0.000 0.238 36 G HA3 -0.183 nan 3.960 nan 0.000 0.238 36 G C -0.262 174.641 174.900 0.004 0.000 1.259 36 G CA -0.215 44.886 45.100 0.002 0.000 0.843 36 G HN -0.159 8.365 8.290 0.002 -0.233 0.582 37 D N 3.855 124.257 120.400 0.003 0.000 2.137 37 D HA -0.325 nan 4.640 nan 0.000 0.189 37 D C 2.598 178.903 176.300 0.008 0.000 0.998 37 D CA 3.256 57.259 54.000 0.006 0.000 0.839 37 D CB -0.043 40.759 40.800 0.003 0.000 0.962 37 D HN 0.237 8.608 8.370 0.001 0.000 0.446 38 I N -1.835 118.739 120.570 0.006 0.000 2.361 38 I HA -0.318 nan 4.170 nan 0.000 0.251 38 I C 2.020 178.141 176.117 0.007 0.000 1.133 38 I CA 2.908 64.212 61.300 0.007 0.000 1.413 38 I CB -0.228 37.775 38.000 0.005 0.000 1.073 38 I HN -0.209 8.004 8.210 0.004 0.000 0.424 39 E N 0.539 120.742 120.200 0.005 0.000 2.072 39 E HA -0.355 nan 4.350 nan 0.000 0.190 39 E C 1.803 178.406 176.600 0.006 0.000 0.982 39 E CA 3.161 59.563 56.400 0.005 0.000 0.803 39 E CB -0.228 29.475 29.700 0.004 0.000 0.755 39 E HN -0.708 7.505 8.360 0.005 0.150 0.453 40 A N -0.312 122.512 122.820 0.007 0.000 1.908 40 A HA -0.259 nan 4.320 nan 0.000 0.218 40 A C 2.235 179.824 177.584 0.009 0.000 1.181 40 A CA 3.262 55.303 52.037 0.008 0.000 0.627 40 A CB -0.783 18.223 19.000 0.009 0.000 0.818 40 A HN 0.362 8.516 8.150 0.007 0.000 0.445 41 I N -1.684 118.892 120.570 0.010 0.000 2.179 41 I HA -0.530 nan 4.170 nan 0.000 0.242 41 I C 1.753 177.874 176.117 0.008 0.000 1.088 41 I CA 4.439 65.745 61.300 0.011 0.000 1.357 41 I CB -0.002 38.006 38.000 0.013 0.000 1.051 41 I HN -0.662 7.554 8.210 0.011 0.000 0.409 42 V N 0.477 120.395 119.914 0.007 0.000 2.427 42 V HA -0.469 nan 4.120 nan 0.000 0.248 42 V C 1.975 178.072 176.094 0.005 0.000 1.051 42 V CA 4.679 66.982 62.300 0.006 0.000 1.048 42 V CB -1.029 30.797 31.823 0.005 0.000 0.666 42 V HN 0.006 8.200 8.190 0.007 0.000 0.456 43 c N 0.115 118.718 118.600 0.005 0.000 2.446 43 c HA -0.210 nan 4.570 nan 0.000 0.277 43 c C 1.939 176.031 174.090 0.004 0.000 1.275 43 c CA 4.388 60.720 56.329 0.004 0.000 1.727 43 c CB -2.147 40.366 42.510 0.004 0.000 2.010 43 c HN -0.115 8.118 8.230 0.005 0.000 0.486 44 L N 0.249 121.475 121.223 0.005 0.000 2.083 44 L HA -0.284 nan 4.340 nan 0.000 0.209 44 L C 1.934 178.807 176.870 0.004 0.000 1.083 44 L CA 2.417 57.260 54.840 0.005 0.000 0.752 44 L CB -1.226 40.837 42.059 0.007 0.000 0.899 44 L HN 0.109 8.343 8.230 0.006 0.000 0.433 45 c N -0.890 117.713 118.600 0.005 0.000 2.440 45 c HA -0.294 nan 4.570 nan 0.000 0.278 45 c C 2.300 176.391 174.090 0.003 0.000 1.295 45 c CA 4.386 60.718 56.329 0.004 0.000 1.738 45 c CB -1.793 40.720 42.510 0.005 0.000 1.987 45 c HN 0.240 8.473 8.230 0.005 0.000 0.492 46 I N -0.811 119.761 120.570 0.003 0.000 2.315 46 I HA -0.457 nan 4.170 nan 0.000 0.248 46 I C 1.238 177.357 176.117 0.002 0.000 1.117 46 I CA 3.812 65.114 61.300 0.003 0.000 1.404 46 I CB -0.846 37.156 38.000 0.002 0.000 1.071 46 I HN -0.391 7.821 8.210 0.003 0.000 0.419 47 Q N -0.145 119.657 119.800 0.002 0.000 2.135 47 Q HA -0.322 nan 4.340 nan 0.000 0.204 47 Q C 3.185 179.186 176.000 0.002 0.000 0.981 47 Q CA 2.957 58.761 55.803 0.002 0.000 0.856 47 Q CB -0.455 28.284 28.738 0.002 0.000 0.902 47 Q HN -0.546 7.726 8.270 0.003 0.000 0.425 48 L N -0.884 120.340 121.223 0.002 0.000 2.005 48 L HA -0.380 nan 4.340 nan 0.000 0.207 48 L C 2.084 178.954 176.870 0.001 0.000 1.072 48 L CA 2.979 57.820 54.840 0.002 0.000 0.744 48 L CB -0.517 41.543 42.059 0.002 0.000 0.895 48 L HN -0.202 8.029 8.230 0.002 0.000 0.433 49 R N -1.601 118.900 120.500 0.001 0.000 2.103 49 R HA -0.408 nan 4.340 nan 0.000 0.242 49 R C 2.741 179.042 176.300 0.001 0.000 1.142 49 R CA 3.386 59.486 56.100 0.001 0.000 0.960 49 R CB -0.230 30.071 30.300 0.001 0.000 0.858 49 R HN -0.001 8.271 8.270 0.002 0.000 0.439 50 A N -1.350 121.471 122.820 0.001 0.000 2.121 50 A HA -0.119 nan 4.320 nan 0.000 0.218 50 A C 1.003 178.588 177.584 0.001 0.000 1.154 50 A CA 2.243 54.281 52.037 0.001 0.000 0.679 50 A CB -0.661 18.340 19.000 0.001 0.000 0.795 50 A HN 0.029 8.180 8.150 0.001 0.000 0.458 51 L N -3.457 117.767 121.223 0.001 0.000 2.313 51 L HA -0.054 nan 4.340 nan 0.000 0.214 51 L C 0.785 177.655 176.870 0.000 0.000 1.119 51 L CA 0.647 55.487 54.840 0.000 0.000 0.809 51 L CB 0.374 42.434 42.059 0.000 0.000 0.933 51 L HN -0.386 7.701 8.230 0.001 0.143 0.449 52 G N -2.766 106.034 108.800 0.000 0.000 2.131 52 G HA2 -0.335 nan 3.960 nan 0.000 0.201 52 G HA3 -0.335 nan 3.960 nan 0.000 0.201 52 G C -0.156 174.744 174.900 -0.000 0.000 1.000 52 G CA -0.328 44.772 45.100 0.000 0.000 0.680 52 G HN -0.545 7.598 8.290 0.000 0.147 0.514 53 I N 1.216 121.786 120.570 0.000 0.000 2.587 53 I HA -0.277 nan 4.170 nan 0.000 0.284 53 I C -0.040 176.077 176.117 -0.000 0.000 1.134 53 I CA -0.397 60.903 61.300 -0.000 0.000 1.410 53 I CB -0.822 37.177 38.000 -0.000 0.000 1.392 53 I HN -0.473 7.705 8.210 0.000 0.033 0.545 54 L N 6.958 128.181 121.223 -0.001 0.000 2.127 54 L HA -0.028 nan 4.340 nan 0.000 0.203 54 L C 0.680 177.550 176.870 -0.001 0.000 1.080 54 L CA 1.258 56.098 54.840 -0.001 0.000 0.768 54 L CB 0.373 42.432 42.059 -0.001 0.000 0.924 54 L HN 0.226 8.455 8.230 -0.001 0.000 0.444 55 N N -0.264 118.436 118.700 -0.001 0.000 2.602 55 N HA 0.055 nan 4.740 nan 0.000 0.238 55 N C 0.378 175.887 175.510 -0.001 0.000 1.084 55 N CA -0.552 52.497 53.050 -0.002 0.000 0.952 55 N CB -1.011 37.474 38.487 -0.003 0.000 1.244 55 N HN -0.057 8.322 8.380 -0.001 0.000 0.512 56 L N 3.007 124.230 121.223 -0.000 0.000 2.072 56 L HA -0.283 nan 4.340 nan 0.000 0.205 56 L C 1.177 178.047 176.870 0.000 0.000 1.079 56 L CA 2.679 57.519 54.840 0.000 0.000 0.752 56 L CB 0.004 42.064 42.059 0.001 0.000 0.906 56 L HN -0.166 8.064 8.230 -0.000 0.000 0.436 57 N N -1.047 117.653 118.700 -0.000 0.000 2.188 57 N HA -0.269 nan 4.740 nan 0.000 0.184 57 N C 2.104 177.612 175.510 -0.003 0.000 1.018 57 N CA 3.000 56.050 53.050 -0.000 0.000 0.858 57 N CB -0.660 37.827 38.487 -0.000 0.000 0.989 57 N HN -0.144 8.236 8.380 -0.000 0.000 0.426 58 R N -0.026 120.472 120.500 -0.005 0.000 2.081 58 R HA -0.283 nan 4.340 nan 0.000 0.235 58 R C 1.976 178.272 176.300 -0.007 0.000 1.131 58 R CA 3.982 60.077 56.100 -0.008 0.000 0.960 58 R CB -0.067 30.228 30.300 -0.008 0.000 0.856 58 R HN -0.357 8.170 8.270 -0.004 -0.260 0.436 59 N N -1.209 117.488 118.700 -0.004 0.000 2.250 59 N HA -0.223 nan 4.740 nan 0.000 0.181 59 N C 2.207 177.716 175.510 -0.002 0.000 1.017 59 N CA 3.068 56.116 53.050 -0.003 0.000 0.866 59 N CB -0.317 38.168 38.487 -0.002 0.000 0.985 59 N HN -0.759 7.619 8.380 -0.003 0.000 0.429 60 L N 1.140 122.363 121.223 0.000 0.000 2.012 60 L HA -0.406 nan 4.340 nan 0.000 0.210 60 L C 1.412 178.283 176.870 0.003 0.000 1.073 60 L CA 3.853 58.695 54.840 0.003 0.000 0.748 60 L CB -0.135 41.927 42.059 0.005 0.000 0.891 60 L HN 0.410 8.640 8.230 0.000 0.000 0.431 61 Q N -2.196 117.603 119.800 -0.001 0.000 2.119 61 Q HA -0.362 nan 4.340 nan 0.000 0.201 61 Q C 2.610 178.604 176.000 -0.009 0.000 0.972 61 Q CA 3.124 58.924 55.803 -0.006 0.000 0.847 61 Q CB -0.069 28.660 28.738 -0.015 0.000 0.903 61 Q HN -0.204 8.065 8.270 -0.002 0.000 0.433 62 L N 0.755 121.973 121.223 -0.009 0.000 2.012 62 L HA -0.331 nan 4.340 nan 0.000 0.210 62 L C 1.573 178.441 176.870 -0.004 0.000 1.073 62 L CA 3.235 58.069 54.840 -0.009 0.000 0.748 62 L CB -0.319 41.736 42.059 -0.007 0.000 0.891 62 L HN -0.579 7.560 8.230 -0.008 0.086 0.431 63 I N -1.189 119.381 120.570 -0.000 0.000 2.163 63 I HA -0.581 nan 4.170 nan 0.000 0.243 63 I C 2.054 178.175 176.117 0.007 0.000 1.085 63 I CA 4.336 65.638 61.300 0.003 0.000 1.347 63 I CB -0.245 37.757 38.000 0.004 0.000 1.044 63 I HN -0.250 7.959 8.210 -0.001 0.000 0.408 64 L N -0.985 120.244 121.223 0.010 0.000 2.093 64 L HA -0.370 nan 4.340 nan 0.000 0.208 64 L C 2.687 179.568 176.870 0.019 0.000 1.085 64 L CA 3.143 57.994 54.840 0.018 0.000 0.755 64 L CB -1.099 40.975 42.059 0.025 0.000 0.904 64 L HN -0.016 8.219 8.230 0.008 0.000 0.435 65 N N -0.411 118.293 118.700 0.007 0.000 2.244 65 N HA -0.221 nan 4.740 nan 0.000 0.183 65 N C 2.678 178.190 175.510 0.004 0.000 1.016 65 N CA 2.669 55.719 53.050 0.000 0.000 0.866 65 N CB -0.450 38.026 38.487 -0.018 0.000 0.980 65 N HN 0.226 8.607 8.380 0.001 0.000 0.430 66 S N 0.575 116.277 115.700 0.004 0.000 2.474 66 S HA -0.094 nan 4.470 nan 0.000 0.235 66 S C 0.950 175.555 174.600 0.009 0.000 0.997 66 S CA 2.766 60.969 58.200 0.004 0.000 0.949 66 S CB -0.402 62.799 63.200 0.003 0.000 0.766 66 S HN -0.155 8.049 8.310 0.003 0.107 0.517 67 c N 0.179 118.787 118.600 0.014 0.000 2.522 67 c HA 0.076 nan 4.570 nan 0.000 0.271 67 c C 0.309 174.410 174.090 0.018 0.000 1.425 67 c CA 0.683 57.021 56.329 0.015 0.000 1.751 67 c CB -0.617 41.904 42.510 0.018 0.000 1.775 67 c HN -0.484 7.607 8.230 0.015 0.149 0.557 68 G N 0.195 109.008 108.800 0.021 0.000 2.629 68 G HA2 -0.259 nan 3.960 nan 0.000 0.154 68 G HA3 -0.259 nan 3.960 nan 0.000 0.154 68 G C -1.033 173.888 174.900 0.034 0.000 1.077 68 G CA -0.446 44.668 45.100 0.022 0.000 0.831 68 G HN -0.481 7.771 8.290 0.020 0.050 0.495 69 R N -0.851 119.678 120.500 0.049 0.000 2.691 69 R HA 0.330 nan 4.340 nan 0.000 0.259 69 R C 0.336 176.679 176.300 0.071 0.000 1.048 69 R CA -1.082 55.065 56.100 0.078 0.000 1.086 69 R CB 1.512 31.901 30.300 0.148 0.000 1.166 69 R HN -0.142 8.153 8.270 0.042 0.000 0.526 70 S N 0.524 116.280 115.700 0.093 0.000 2.562 70 S HA -0.048 nan 4.470 nan 0.000 0.221 70 S C -0.571 174.098 174.600 0.115 0.000 0.975 70 S CA 1.115 59.364 58.200 0.082 0.000 0.918 70 S CB 0.492 63.739 63.200 0.078 0.000 0.772 70 S HN 0.197 8.566 8.310 0.098 0.000 0.531 71 Y N 2.332 122.632 120.300 -0.000 0.000 2.373 71 Y HA 0.303 4.853 4.550 -0.000 0.000 0.336 71 Y C -3.000 172.900 175.900 -0.000 0.000 0.979 71 Y CA -3.790 54.310 58.100 -0.000 0.000 1.080 71 Y CB 0.455 38.915 38.460 -0.000 0.000 1.190 71 Y HN -0.653 7.697 8.280 0.226 0.066 0.446 72 P HA -0.005 nan 4.420 nan 0.000 0.271 72 P C -1.689 175.260 177.300 -0.585 0.000 1.218 72 P CA -0.368 62.476 63.100 -0.427 0.000 0.780 72 P CB 1.161 32.694 31.700 -0.278 0.000 0.901 73 S N 1.131 116.690 115.700 -0.234 0.000 2.580 73 S HA -0.065 nan 4.470 nan 0.000 0.274 73 S C 0.394 174.943 174.600 -0.084 0.000 1.329 73 S CA -0.366 57.784 58.200 -0.083 0.000 1.036 73 S CB 0.781 63.992 63.200 0.019 0.000 0.919 73 S HN 0.018 8.536 8.310 -0.143 -0.293 0.515 74 N N 6.106 124.811 118.700 0.009 0.000 2.282 74 N HA 0.117 nan 4.740 nan 0.000 0.240 74 N C -0.652 174.880 175.510 0.037 0.000 1.182 74 N CA -1.238 51.821 53.050 0.015 0.000 0.874 74 N CB -0.240 38.272 38.487 0.042 0.000 1.126 74 N HN 0.204 8.650 8.380 0.111 0.000 0.516 75 A N 0.109 122.955 122.820 0.042 0.000 2.498 75 A HA -0.087 nan 4.320 nan 0.000 0.239 75 A C -0.548 177.048 177.584 0.020 0.000 1.068 75 A CA 0.827 52.885 52.037 0.036 0.000 0.766 75 A CB 0.340 19.362 19.000 0.036 0.000 1.003 75 A HN -0.562 7.541 8.150 0.044 0.073 0.497 76 T N 3.408 117.974 114.554 0.019 0.000 2.841 76 T HA 0.110 nan 4.350 nan 0.000 0.283 76 T C -0.679 174.028 174.700 0.011 0.000 1.000 76 T CA -0.570 61.538 62.100 0.013 0.000 0.977 76 T CB 1.564 70.440 68.868 0.013 0.000 0.979 76 T HN -0.300 7.953 8.240 0.022 0.000 0.446 77 c N 6.884 125.489 118.600 0.008 0.000 2.593 77 c HA 0.332 nan 4.570 nan 0.000 0.409 77 c C -1.093 173.001 174.090 0.006 0.000 1.304 77 c CA -2.239 54.094 56.329 0.007 0.000 2.007 77 c CB 0.304 42.817 42.510 0.005 0.000 2.614 77 c HN 0.371 8.965 8.230 0.007 -0.361 0.585 78 P HA 0.025 nan 4.420 nan 0.000 0.265 78 P C -0.839 176.463 177.300 0.004 0.000 1.222 78 P CA 0.231 63.334 63.100 0.005 0.000 0.767 78 P CB 0.535 32.238 31.700 0.005 0.000 0.801 79 R N 6.258 126.760 120.500 0.004 0.000 2.207 79 R HA 0.054 nan 4.340 nan 0.000 0.184 79 R C -0.354 175.948 176.300 0.003 0.000 1.280 79 R CA -0.066 56.036 56.100 0.003 0.000 1.166 79 R CB 0.483 30.785 30.300 0.003 0.000 1.116 79 R HN 0.312 8.585 8.270 0.004 0.000 0.494 80 T N 0.000 114.556 114.554 0.003 0.000 3.816 80 T HA 0.000 nan 4.350 nan 0.000 0.228 80 T CA 0.000 62.102 62.100 0.003 0.000 1.349 80 T CB 0.000 68.870 68.868 0.004 0.000 0.612 80 T HN 0.000 8.242 8.240 0.003 0.000 0.658