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 1kve_1_C DATA FIRST_RESID 19 DATA SEQUENCE WSLRWRMQKS TTIAAIAGcS GAATFGGLAG GIVGcIAAGI LAILQGFEVN DATA SEQUENCE WHNGGGGDRS NPV 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 19 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.501 176.519 -0.030 0.000 1.175 19 W CA 0.000 57.318 57.345 -0.044 0.000 1.226 19 W CB 0.000 29.438 29.460 -0.036 0.000 1.126 20 S N 0.957 116.767 115.700 0.183 0.000 2.625 20 S HA 0.866 5.336 4.470 -0.001 0.000 0.271 20 S C -2.196 172.477 174.600 0.121 0.000 1.161 20 S CA -0.977 57.298 58.200 0.124 0.000 0.820 20 S CB 2.124 65.357 63.200 0.055 0.000 1.137 20 S HN 0.813 nan 8.310 nan 0.000 0.470 21 L N 1.337 122.647 121.223 0.145 0.000 2.342 21 L HA 0.636 4.976 4.340 -0.001 0.000 0.276 21 L C -0.270 176.716 176.870 0.193 0.000 0.997 21 L CA -0.447 54.503 54.840 0.184 0.000 0.838 21 L CB 1.407 43.609 42.059 0.239 0.000 1.224 21 L HN 0.869 nan 8.230 nan 0.000 0.416 22 R N 6.162 126.718 120.500 0.094 0.000 2.229 22 R HA 0.513 4.852 4.340 -0.001 0.000 0.328 22 R C -1.472 174.864 176.300 0.060 0.000 1.009 22 R CA -0.429 55.652 56.100 -0.031 0.000 0.864 22 R CB 0.713 30.973 30.300 -0.066 0.000 1.085 22 R HN 0.777 nan 8.270 nan 0.000 0.453 23 W N 3.735 125.038 121.300 0.005 0.000 3.029 23 W HA 0.535 5.195 4.660 -0.000 0.000 0.339 23 W C -1.410 175.113 176.519 0.007 0.000 1.198 23 W CA -1.328 56.022 57.345 0.008 0.000 1.148 23 W CB 0.774 30.245 29.460 0.019 0.000 1.451 23 W HN 0.549 nan 8.180 nan 0.000 0.564 24 R N 1.599 122.301 120.500 0.336 0.000 2.651 24 R HA 0.571 4.911 4.340 -0.001 0.000 0.278 24 R C -0.828 175.662 176.300 0.317 0.000 1.010 24 R CA -0.980 55.259 56.100 0.232 0.000 0.896 24 R CB 1.926 32.264 30.300 0.062 0.000 1.211 24 R HN 0.293 nan 8.270 nan 0.000 0.456 25 M N 2.872 122.649 119.600 0.295 0.000 2.162 25 M HA 0.095 4.575 4.480 -0.001 0.000 0.356 25 M C 0.785 177.153 176.300 0.114 0.000 1.303 25 M CA -0.095 55.319 55.300 0.190 0.000 1.116 25 M CB 1.190 33.891 32.600 0.168 0.000 1.632 25 M HN 0.867 nan 8.290 nan 0.000 0.469 26 Q N 2.945 122.796 119.800 0.085 0.000 2.204 26 Q HA 0.107 4.446 4.340 -0.001 0.000 0.198 26 Q C -0.059 175.969 176.000 0.046 0.000 0.946 26 Q CA 1.392 57.230 55.803 0.058 0.000 0.859 26 Q CB 0.678 29.446 28.738 0.049 0.000 0.946 26 Q HN 0.575 nan 8.270 nan 0.000 0.474 27 K N 0.176 120.603 120.400 0.045 0.000 2.601 27 K HA 0.377 4.696 4.320 -0.001 0.000 0.249 27 K C -1.763 174.857 176.600 0.032 0.000 0.966 27 K CA -0.319 55.988 56.287 0.033 0.000 0.827 27 K CB 1.707 34.222 32.500 0.025 0.000 1.178 27 K HN 0.052 nan 8.250 nan 0.000 0.437 28 S N 2.296 118.015 115.700 0.033 0.000 2.472 28 S HA 0.609 5.079 4.470 -0.001 0.000 0.303 28 S C -0.610 174.002 174.600 0.020 0.000 1.099 28 S CA -0.254 57.964 58.200 0.029 0.000 1.077 28 S CB 1.312 64.537 63.200 0.042 0.000 1.031 28 S HN 0.740 nan 8.310 nan 0.000 0.487 29 T N 0.033 114.595 114.554 0.013 0.000 2.804 29 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 29 T C 0.468 175.172 174.700 0.007 0.000 1.099 29 T CA -0.057 62.048 62.100 0.009 0.000 1.011 29 T CB 1.159 70.031 68.868 0.006 0.000 1.291 29 T HN 0.575 nan 8.240 nan 0.000 0.523 30 T N -1.062 113.496 114.554 0.005 0.000 3.084 30 T HA 0.375 4.725 4.350 -0.001 0.000 0.270 30 T C 0.604 175.304 174.700 -0.000 0.000 1.008 30 T CA -0.360 61.742 62.100 0.003 0.000 0.900 30 T CB -0.668 68.203 68.868 0.005 0.000 1.084 30 T HN 0.618 nan 8.240 nan 0.000 0.538 31 I N 2.489 123.059 120.570 -0.001 0.000 2.578 31 I HA 0.287 4.456 4.170 -0.001 0.000 0.286 31 I C 1.257 177.370 176.117 -0.006 0.000 1.126 31 I CA -0.329 60.969 61.300 -0.003 0.000 1.380 31 I CB 0.647 38.646 38.000 -0.002 0.000 1.408 31 I HN 0.285 nan 8.210 nan 0.000 0.532 32 A N 5.890 128.706 122.820 -0.007 0.000 2.423 32 A HA 0.492 4.811 4.320 -0.001 0.000 0.246 32 A C 1.211 178.789 177.584 -0.011 0.000 1.278 32 A CA -0.145 51.886 52.037 -0.010 0.000 0.903 32 A CB 0.021 19.015 19.000 -0.010 0.000 0.997 32 A HN 0.739 nan 8.150 nan 0.000 0.510 33 A N 0.955 123.770 122.820 -0.009 0.000 2.797 33 A HA 0.569 4.889 4.320 -0.001 0.000 0.296 33 A C -0.192 177.386 177.584 -0.010 0.000 1.580 33 A CA 0.245 52.277 52.037 -0.009 0.000 1.277 33 A CB -0.965 18.032 19.000 -0.006 0.000 1.101 33 A HN 0.424 nan 8.150 nan 0.000 0.562 34 I N 1.626 122.188 120.570 -0.013 0.000 2.569 34 I HA 0.458 4.628 4.170 -0.001 0.000 0.290 34 I C 0.676 176.784 176.117 -0.015 0.000 1.088 34 I CA -0.615 60.676 61.300 -0.015 0.000 1.047 34 I CB 2.019 40.008 38.000 -0.018 0.000 1.237 34 I HN 0.559 nan 8.210 nan 0.000 0.421 35 A N 4.004 126.815 122.820 -0.014 0.000 2.448 35 A HA 0.573 4.893 4.320 -0.001 0.000 0.239 35 A C 0.681 178.254 177.584 -0.018 0.000 1.080 35 A CA 0.381 52.409 52.037 -0.015 0.000 0.779 35 A CB 0.014 19.006 19.000 -0.013 0.000 1.026 35 A HN 0.867 nan 8.150 nan 0.000 0.499 36 G N -1.644 107.146 108.800 -0.018 0.000 2.588 36 G HA2 0.495 4.455 3.960 -0.001 0.000 0.281 36 G HA3 0.495 4.455 3.960 -0.001 0.000 0.281 36 G C 0.100 174.987 174.900 -0.021 0.000 1.236 36 G CA 0.226 45.313 45.100 -0.021 0.000 0.969 36 G HN 2.024 nan 8.290 nan 0.000 0.504 37 c N -2.677 115.909 118.600 -0.023 0.000 3.332 37 c HA 0.845 5.415 4.570 -0.001 0.000 0.329 37 c C -0.048 174.029 174.090 -0.022 0.000 1.434 37 c CA -0.890 55.426 56.329 -0.022 0.000 1.314 37 c CB 1.165 43.660 42.510 -0.024 0.000 1.664 37 c HN 0.708 nan 8.230 nan 0.000 0.457 38 S N -0.220 115.469 115.700 -0.018 0.000 2.578 38 S HA 0.671 5.140 4.470 -0.001 0.000 0.283 38 S C 0.704 175.294 174.600 -0.017 0.000 1.195 38 S CA 0.741 58.932 58.200 -0.016 0.000 1.050 38 S CB 1.009 64.202 63.200 -0.012 0.000 1.012 38 S HN 2.602 nan 8.310 nan 0.000 0.511 39 G N 1.609 110.399 108.800 -0.018 0.000 2.338 39 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.296 39 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.296 39 G C 0.198 175.076 174.900 -0.035 0.000 1.040 39 G CA -0.083 45.008 45.100 -0.017 0.000 1.004 39 G HN 1.151 nan 8.290 nan 0.000 0.509 40 A N -0.121 122.667 122.820 -0.054 0.000 2.540 40 A HA 0.696 5.016 4.320 -0.001 0.000 0.239 40 A C 1.240 178.734 177.584 -0.148 0.000 1.061 40 A CA 0.889 52.872 52.037 -0.091 0.000 0.758 40 A CB 0.344 19.296 19.000 -0.081 0.000 0.991 40 A HN 2.263 nan 8.150 nan 0.000 0.502 41 A N 2.127 124.790 122.820 -0.262 0.000 2.498 41 A HA 0.462 4.781 4.320 -0.001 0.000 0.239 41 A C 1.227 178.529 177.584 -0.471 0.000 1.068 41 A CA 0.608 52.324 52.037 -0.536 0.000 0.766 41 A CB -0.153 18.140 19.000 -1.178 0.000 1.003 41 A HN 1.745 nan 8.150 nan 0.000 0.497 42 T N -0.759 113.558 114.554 -0.396 0.000 3.145 42 T HA 0.393 4.743 4.350 -0.001 0.000 0.281 42 T C 0.057 174.694 174.700 -0.106 0.000 1.003 42 T CA -0.147 61.833 62.100 -0.200 0.000 0.901 42 T CB -0.763 68.057 68.868 -0.080 0.000 1.112 42 T HN 0.646 nan 8.240 nan 0.000 0.535 43 F N 0.726 120.678 119.950 0.003 0.000 2.362 43 F HA 0.727 5.253 4.527 -0.001 0.000 0.311 43 F C 1.357 177.163 175.800 0.010 0.000 1.161 43 F CA -1.058 56.947 58.000 0.007 0.000 1.085 43 F CB -0.436 38.569 39.000 0.008 0.000 1.311 43 F HN 0.153 nan 8.300 nan 0.000 0.524 44 G N -0.106 108.925 108.800 0.386 0.000 2.341 44 G HA2 0.177 4.137 3.960 -0.001 0.000 0.292 44 G HA3 0.177 4.137 3.960 -0.001 0.000 0.292 44 G C 1.043 176.022 174.900 0.132 0.000 1.021 44 G CA 0.651 45.903 45.100 0.253 0.000 0.905 44 G HN 2.434 nan 8.290 nan 0.000 0.508 45 G N -2.132 106.720 108.800 0.088 0.000 2.148 45 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 45 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 45 G C 0.468 175.372 174.900 0.006 0.000 0.981 45 G CA 0.623 45.748 45.100 0.043 0.000 0.670 45 G HN 1.274 nan 8.290 nan 0.000 0.528 46 L N -0.486 120.718 121.223 -0.032 0.000 2.439 46 L HA 0.672 5.011 4.340 -0.001 0.000 0.259 46 L C 1.065 177.882 176.870 -0.088 0.000 1.129 46 L CA -0.126 54.661 54.840 -0.088 0.000 0.803 46 L CB 1.624 43.568 42.059 -0.191 0.000 1.161 46 L HN 0.295 nan 8.230 nan 0.000 0.462 47 A N 1.265 124.035 122.820 -0.083 0.000 2.956 47 A HA 0.598 4.918 4.320 -0.001 0.000 0.294 47 A C 0.515 178.054 177.584 -0.076 0.000 0.993 47 A CA 0.121 52.118 52.037 -0.067 0.000 1.032 47 A CB -0.180 18.796 19.000 -0.040 0.000 1.129 47 A HN 1.009 nan 8.150 nan 0.000 0.505 48 G N 0.175 108.909 108.800 -0.111 0.000 2.569 48 G HA2 0.357 4.316 3.960 -0.001 0.000 0.259 48 G HA3 0.357 4.316 3.960 -0.001 0.000 0.259 48 G C 1.283 176.131 174.900 -0.085 0.000 1.263 48 G CA 0.456 45.495 45.100 -0.102 0.000 0.928 48 G HN 2.693 nan 8.290 nan 0.000 0.572 49 G N -2.339 106.422 108.800 -0.065 0.000 2.750 49 G HA2 0.109 4.069 3.960 -0.001 0.000 0.228 49 G HA3 0.109 4.069 3.960 -0.001 0.000 0.228 49 G C 0.840 175.706 174.900 -0.057 0.000 1.367 49 G CA 0.339 45.407 45.100 -0.053 0.000 0.871 49 G HN 1.633 nan 8.290 nan 0.000 0.560 50 I N 0.393 120.936 120.570 -0.046 0.000 2.208 50 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 50 I C 3.186 179.270 176.117 -0.056 0.000 1.097 50 I CA 1.923 63.196 61.300 -0.045 0.000 1.363 50 I CB -1.553 36.426 38.000 -0.034 0.000 1.051 50 I HN 0.411 nan 8.210 nan 0.000 0.413 51 V N 1.087 120.965 119.914 -0.061 0.000 2.343 51 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 51 V C 2.668 178.702 176.094 -0.100 0.000 1.051 51 V CA 1.993 64.250 62.300 -0.072 0.000 1.036 51 V CB -1.528 30.256 31.823 -0.064 0.000 0.654 51 V HN 0.518 nan 8.190 nan 0.000 0.451 52 G N -1.229 107.498 108.800 -0.121 0.000 2.418 52 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 52 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 52 G C 1.730 176.544 174.900 -0.142 0.000 1.158 52 G CA 1.314 46.305 45.100 -0.183 0.000 0.771 52 G HN 0.536 nan 8.290 nan 0.000 0.545 53 c N 0.356 118.902 118.600 -0.091 0.000 2.432 53 c HA 0.048 4.618 4.570 -0.001 0.000 0.277 53 c C 2.846 176.907 174.090 -0.047 0.000 1.249 53 c CA 0.490 56.783 56.329 -0.061 0.000 1.725 53 c CB -0.965 41.518 42.510 -0.045 0.000 2.028 53 c HN 0.476 nan 8.230 nan 0.000 0.477 54 I N 1.475 122.014 120.570 -0.051 0.000 2.226 54 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 54 I C 2.789 178.890 176.117 -0.027 0.000 1.100 54 I CA 1.629 62.905 61.300 -0.041 0.000 1.374 54 I CB -0.655 37.313 38.000 -0.053 0.000 1.057 54 I HN 0.277 nan 8.210 nan 0.000 0.413 55 A N 0.877 123.674 122.820 -0.039 0.000 1.902 55 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 55 A C 2.559 180.211 177.584 0.114 0.000 1.181 55 A CA 1.947 53.998 52.037 0.023 0.000 0.623 55 A CB -0.857 18.119 19.000 -0.040 0.000 0.818 55 A HN 0.439 nan 8.150 nan 0.000 0.443 56 A N -0.547 122.301 122.820 0.047 0.000 1.933 56 A HA 0.112 4.432 4.320 -0.001 0.000 0.218 56 A C 2.396 180.025 177.584 0.075 0.000 1.175 56 A CA 1.972 54.069 52.037 0.100 0.000 0.628 56 A CB -1.339 17.680 19.000 0.032 0.000 0.814 56 A HN 0.720 nan 8.150 nan 0.000 0.444 57 G N -0.021 108.800 108.800 0.035 0.000 2.404 57 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.215 57 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.215 57 G C 1.535 176.455 174.900 0.033 0.000 1.174 57 G CA 1.080 46.192 45.100 0.020 0.000 0.780 57 G HN 0.466 nan 8.290 nan 0.000 0.537 58 I N 0.266 120.863 120.570 0.044 0.000 2.179 58 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 58 I C 2.658 178.820 176.117 0.075 0.000 1.088 58 I CA 0.667 62.001 61.300 0.055 0.000 1.357 58 I CB -0.231 37.792 38.000 0.038 0.000 1.051 58 I HN 0.154 nan 8.210 nan 0.000 0.409 59 L N 0.748 122.028 121.223 0.095 0.000 2.013 59 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 59 L C 2.711 179.603 176.870 0.035 0.000 1.073 59 L CA 1.921 56.804 54.840 0.073 0.000 0.753 59 L CB -0.340 41.785 42.059 0.109 0.000 0.890 59 L HN 0.258 nan 8.230 nan 0.000 0.432 60 A N -0.294 122.542 122.820 0.026 0.000 1.933 60 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 60 A C 2.123 179.679 177.584 -0.048 0.000 1.175 60 A CA 1.886 53.914 52.037 -0.016 0.000 0.628 60 A CB -0.768 18.221 19.000 -0.019 0.000 0.814 60 A HN 0.540 nan 8.150 nan 0.000 0.444 61 I N -0.598 119.961 120.570 -0.018 0.000 2.286 61 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 61 I C 2.306 178.454 176.117 0.051 0.000 1.104 61 I CA 0.843 62.116 61.300 -0.045 0.000 1.397 61 I CB -0.242 37.782 38.000 0.039 0.000 1.072 61 I HN 0.277 nan 8.210 nan 0.000 0.417 62 L N 0.037 121.346 121.223 0.143 0.000 2.046 62 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 62 L C 2.606 179.549 176.870 0.121 0.000 1.077 62 L CA 1.510 56.495 54.840 0.242 0.000 0.747 62 L CB -0.575 41.603 42.059 0.199 0.000 0.896 62 L HN 0.305 nan 8.230 nan 0.000 0.432 63 Q N -0.458 119.341 119.800 -0.001 0.000 2.119 63 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 63 Q C 2.328 178.217 176.000 -0.184 0.000 0.972 63 Q CA 1.276 57.022 55.803 -0.095 0.000 0.847 63 Q CB -0.363 28.323 28.738 -0.088 0.000 0.903 63 Q HN 0.608 nan 8.270 nan 0.000 0.433 64 G N 0.329 109.012 108.800 -0.196 0.000 2.418 64 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 64 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 64 G C 0.895 175.587 174.900 -0.347 0.000 1.158 64 G CA 0.405 45.325 45.100 -0.300 0.000 0.771 64 G HN 0.230 nan 8.290 nan 0.000 0.545 65 F N 1.449 121.277 119.950 -0.203 0.000 2.699 65 F HA 0.144 4.671 4.527 -0.001 0.000 0.298 65 F C 2.441 177.772 175.800 -0.782 0.000 1.154 65 F CA 0.382 58.229 58.000 -0.254 0.000 1.457 65 F CB -0.132 38.884 39.000 0.027 0.000 1.106 65 F HN 0.258 nan 8.300 nan 0.000 0.585 66 E N -0.205 119.404 120.200 -0.984 0.000 2.097 66 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 66 E C 2.451 178.180 176.600 -1.451 0.000 1.000 66 E CA 1.555 56.848 56.400 -1.846 0.000 0.804 66 E CB -0.562 28.488 29.700 -1.084 0.000 0.740 66 E HN 0.253 nan 8.360 nan 0.000 0.454 67 V N 1.616 121.125 119.914 -0.674 0.000 2.469 67 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 67 V C 1.244 177.207 176.094 -0.219 0.000 1.064 67 V CA 2.321 64.429 62.300 -0.320 0.000 1.066 67 V CB -0.380 31.345 31.823 -0.163 0.000 0.667 67 V HN 0.286 nan 8.190 nan 0.000 0.461 68 N N -0.638 117.956 118.700 -0.177 0.000 2.354 68 N HA -0.126 4.613 4.740 -0.001 0.000 0.179 68 N C 1.468 177.037 175.510 0.098 0.000 1.021 68 N CA 1.580 54.643 53.050 0.022 0.000 0.887 68 N CB -0.263 38.329 38.487 0.174 0.000 0.974 68 N HN 0.887 nan 8.380 nan 0.000 0.437 69 W N -0.426 120.876 121.300 0.004 0.000 2.737 69 W HA 0.244 4.904 4.660 -0.000 0.000 0.262 69 W C 1.265 177.861 176.519 0.129 0.000 1.282 69 W CA 0.320 57.692 57.345 0.046 0.000 1.386 69 W CB -0.753 28.748 29.460 0.069 0.000 1.099 69 W HN 0.101 nan 8.180 nan 0.000 0.621 70 H N 0.367 119.461 119.070 0.040 0.000 2.403 70 H HA 0.017 4.573 4.556 -0.001 0.000 0.298 70 H C 1.149 176.518 175.328 0.069 0.000 1.059 70 H CA 1.325 57.409 56.048 0.060 0.000 1.363 70 H CB 0.116 29.838 29.762 -0.067 0.000 1.410 70 H HN 0.108 nan 8.280 nan 0.000 0.528 71 N N -0.610 118.188 118.700 0.164 0.000 2.210 71 N HA 0.161 4.901 4.740 -0.001 0.000 0.203 71 N C 0.486 176.052 175.510 0.094 0.000 1.175 71 N CA 0.870 53.985 53.050 0.108 0.000 0.894 71 N CB 2.198 40.727 38.487 0.071 0.000 1.041 71 N HN 0.403 nan 8.380 nan 0.000 0.506 72 G N -0.204 108.661 108.800 0.108 0.000 2.603 72 G HA2 0.380 4.340 3.960 -0.001 0.000 0.686 72 G HA3 0.380 4.340 3.960 -0.001 0.000 0.686 72 G C -0.045 174.905 174.900 0.084 0.000 1.286 72 G CA -0.221 44.938 45.100 0.099 0.000 0.871 72 G HN 0.758 nan 8.290 nan 0.000 0.568 73 G N -1.808 107.038 108.800 0.077 0.000 2.631 73 G HA2 0.605 4.564 3.960 -0.001 0.000 0.504 73 G HA3 0.605 4.564 3.960 -0.001 0.000 0.504 73 G C 0.838 175.792 174.900 0.091 0.000 1.306 73 G CA 0.768 45.912 45.100 0.074 0.000 0.897 73 G HN 2.922 nan 8.290 nan 0.000 0.520 74 G N -2.268 106.595 108.800 0.105 0.000 2.634 74 G HA2 1.112 5.071 3.960 -0.001 0.000 0.309 74 G HA3 1.112 5.071 3.960 -0.001 0.000 0.309 74 G C 0.152 175.169 174.900 0.195 0.000 1.299 74 G CA 0.996 46.185 45.100 0.148 0.000 0.798 74 G HN 2.764 nan 8.290 nan 0.000 0.490 75 G N -1.199 107.755 108.800 0.258 0.000 2.343 75 G HA2 0.435 4.394 3.960 -0.001 0.000 0.289 75 G HA3 0.435 4.394 3.960 -0.001 0.000 0.289 75 G C -2.377 172.693 174.900 0.283 0.000 1.295 75 G CA -0.595 44.629 45.100 0.206 0.000 0.869 75 G HN 0.614 nan 8.290 nan 0.000 0.522 76 D N 0.819 121.314 120.400 0.157 0.000 2.303 76 D HA 0.628 5.267 4.640 -0.001 0.000 0.236 76 D C 0.248 176.566 176.300 0.030 0.000 1.068 76 D CA -0.097 53.983 54.000 0.133 0.000 0.830 76 D CB 1.570 42.417 40.800 0.079 0.000 1.109 76 D HN 0.454 nan 8.370 nan 0.000 0.496 77 R N 0.771 121.264 120.500 -0.013 0.000 2.740 77 R HA 0.733 5.072 4.340 -0.001 0.000 0.282 77 R C -0.236 176.020 176.300 -0.074 0.000 0.969 77 R CA -0.855 55.144 56.100 -0.168 0.000 0.918 77 R CB 2.030 32.027 30.300 -0.505 0.000 1.175 77 R HN 0.525 nan 8.270 nan 0.000 0.464 78 S N 0.706 116.359 115.700 -0.079 0.000 2.667 78 S HA 0.630 5.100 4.470 -0.001 0.000 0.292 78 S C -0.966 173.606 174.600 -0.047 0.000 1.126 78 S CA -0.878 57.299 58.200 -0.040 0.000 0.881 78 S CB 2.250 65.435 63.200 -0.025 0.000 1.132 78 S HN 0.671 nan 8.310 nan 0.000 0.492 79 N N 0.220 118.904 118.700 -0.027 0.000 2.431 79 N HA 0.595 5.334 4.740 -0.001 0.000 0.275 79 N C -3.183 172.317 175.510 -0.016 0.000 1.091 79 N CA -1.007 52.028 53.050 -0.025 0.000 0.922 79 N CB 1.604 40.078 38.487 -0.021 0.000 1.666 79 N HN 0.572 nan 8.380 nan 0.000 0.484 80 P HA 0.207 nan 4.420 nan 0.000 0.269 80 P C -1.038 176.254 177.300 -0.014 0.000 1.209 80 P CA -0.291 62.800 63.100 -0.015 0.000 0.776 80 P CB 0.858 32.549 31.700 -0.015 0.000 0.876 81 V N 0.000 119.905 119.914 -0.015 0.000 2.409 81 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 81 V CA 0.000 62.289 62.300 -0.017 0.000 1.235 81 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556