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 3b5n_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSRTAELQAE IDDTVGIMRD NINKVAERGE RLTSIEDKAD NLAVSAQGFK DATA SEQUENCE RGANRVRKAM W 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 26 G C 0.000 174.900 174.900 -0.000 0.000 0.946 26 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 S N 0.878 116.578 115.700 -0.000 0.000 2.383 27 S HA 0.031 4.506 4.470 0.008 0.000 0.227 27 S C 2.130 176.730 174.600 -0.000 0.000 1.026 27 S CA 1.411 59.611 58.200 -0.000 0.000 0.981 27 S CB -0.189 63.011 63.200 -0.000 0.000 0.818 27 S HN 0.256 nan 8.310 nan 0.000 0.472 28 R N 1.552 122.052 120.500 -0.000 0.000 2.081 28 R HA -0.064 4.281 4.340 0.008 0.000 0.235 28 R C 1.967 178.267 176.300 -0.000 0.000 1.131 28 R CA 2.024 58.124 56.100 -0.000 0.000 0.960 28 R CB -1.407 28.893 30.300 -0.000 0.000 0.856 28 R HN 0.507 nan 8.270 nan 0.000 0.436 29 T N 0.811 115.365 114.554 -0.000 0.000 2.821 29 T HA -0.024 4.331 4.350 0.008 0.000 0.267 29 T C 1.801 176.501 174.700 -0.000 0.000 1.046 29 T CA 1.275 63.375 62.100 -0.000 0.000 1.139 29 T CB -0.197 68.671 68.868 -0.000 0.000 0.871 29 T HN 0.412 nan 8.240 nan 0.000 0.454 30 A N 1.516 124.336 122.820 -0.000 0.000 1.930 30 A HA -0.093 4.232 4.320 0.008 0.000 0.217 30 A C 2.191 179.775 177.584 -0.000 0.000 1.175 30 A CA 1.907 53.944 52.037 -0.000 0.000 0.627 30 A CB -0.534 18.465 19.000 -0.000 0.000 0.815 30 A HN 0.471 nan 8.150 nan 0.000 0.443 31 E N -0.113 120.087 120.200 -0.000 0.000 2.077 31 E HA -0.177 4.178 4.350 0.008 0.000 0.193 31 E C 1.757 178.357 176.600 -0.000 0.000 0.989 31 E CA 1.362 57.761 56.400 -0.000 0.000 0.800 31 E CB -0.439 29.261 29.700 -0.000 0.000 0.746 31 E HN 0.387 nan 8.360 nan 0.000 0.452 32 L N 0.768 121.991 121.223 -0.000 0.000 2.017 32 L HA -0.156 4.188 4.340 0.008 0.000 0.208 32 L C 2.403 179.272 176.870 -0.000 0.000 1.073 32 L CA 2.253 57.093 54.840 -0.000 0.000 0.745 32 L CB -1.087 40.971 42.059 -0.000 0.000 0.894 32 L HN 0.248 nan 8.230 nan 0.000 0.432 33 Q N -0.203 119.597 119.800 -0.000 0.000 2.096 33 Q HA -0.167 4.177 4.340 0.008 0.000 0.204 33 Q C 2.126 178.126 176.000 -0.000 0.000 0.982 33 Q CA 2.274 58.076 55.803 -0.000 0.000 0.850 33 Q CB -0.487 28.250 28.738 -0.000 0.000 0.901 33 Q HN 0.605 nan 8.270 nan 0.000 0.422 34 A N 0.194 123.014 122.820 -0.000 0.000 1.902 34 A HA -0.213 4.112 4.320 0.008 0.000 0.217 34 A C 2.045 179.629 177.584 -0.000 0.000 1.181 34 A CA 1.643 53.680 52.037 -0.000 0.000 0.623 34 A CB -0.728 18.272 19.000 -0.000 0.000 0.818 34 A HN 0.614 nan 8.150 nan 0.000 0.443 35 E N -0.297 119.903 120.200 -0.000 0.000 2.106 35 E HA -0.139 4.216 4.350 0.008 0.000 0.192 35 E C 1.838 178.438 176.600 -0.000 0.000 0.984 35 E CA 1.084 57.483 56.400 -0.000 0.000 0.806 35 E CB -0.186 29.514 29.700 -0.000 0.000 0.750 35 E HN 0.671 nan 8.360 nan 0.000 0.458 36 I N 1.352 121.922 120.570 -0.000 0.000 2.252 36 I HA -0.247 3.927 4.170 0.008 0.000 0.245 36 I C 1.886 178.003 176.117 -0.000 0.000 1.102 36 I CA 1.013 62.313 61.300 -0.000 0.000 1.385 36 I CB -0.194 37.806 38.000 -0.000 0.000 1.064 36 I HN 0.077 nan 8.210 nan 0.000 0.414 37 D N 0.908 121.308 120.400 -0.000 0.000 2.123 37 D HA -0.189 4.455 4.640 0.008 0.000 0.196 37 D C 1.767 178.067 176.300 -0.000 0.000 0.992 37 D CA 1.296 55.296 54.000 -0.000 0.000 0.833 37 D CB -0.374 40.426 40.800 -0.000 0.000 0.954 37 D HN 0.279 nan 8.370 nan 0.000 0.455 38 D N -0.332 120.068 120.400 -0.000 0.000 2.144 38 D HA -0.084 4.561 4.640 0.008 0.000 0.199 38 D C 1.950 178.250 176.300 -0.000 0.000 0.984 38 D CA 1.068 55.068 54.000 -0.000 0.000 0.834 38 D CB -0.404 40.396 40.800 -0.000 0.000 0.955 38 D HN 0.170 nan 8.370 nan 0.000 0.465 39 T N 0.271 114.825 114.554 -0.000 0.000 2.857 39 T HA -0.056 4.299 4.350 0.008 0.000 0.266 39 T C 2.240 176.940 174.700 -0.000 0.000 1.048 39 T CA 0.408 62.508 62.100 -0.000 0.000 1.139 39 T CB -0.178 68.689 68.868 -0.000 0.000 0.874 39 T HN -0.032 nan 8.240 nan 0.000 0.455 40 V N 1.629 121.542 119.914 -0.000 0.000 2.332 40 V HA -0.145 3.980 4.120 0.008 0.000 0.248 40 V C 2.859 178.953 176.094 -0.000 0.000 1.055 40 V CA 2.053 64.353 62.300 -0.000 0.000 1.038 40 V CB -1.361 30.461 31.823 -0.000 0.000 0.651 40 V HN 0.590 nan 8.190 nan 0.000 0.450 41 G N -0.135 108.664 108.800 -0.000 0.000 2.446 41 G HA2 -0.242 3.722 3.960 0.008 0.000 0.217 41 G HA3 -0.242 3.722 3.960 0.008 0.000 0.217 41 G C 1.572 176.471 174.900 -0.000 0.000 1.168 41 G CA 1.155 46.255 45.100 -0.000 0.000 0.771 41 G HN 0.503 nan 8.290 nan 0.000 0.551 42 I N 0.407 120.977 120.570 -0.000 0.000 2.286 42 I HA -0.152 4.023 4.170 0.008 0.000 0.248 42 I C 2.804 178.921 176.117 -0.000 0.000 1.115 42 I CA 0.804 62.104 61.300 -0.000 0.000 1.392 42 I CB -0.127 37.873 38.000 -0.000 0.000 1.065 42 I HN 0.112 nan 8.210 nan 0.000 0.418 43 M N -0.070 119.530 119.600 -0.000 0.000 2.254 43 M HA -0.101 4.384 4.480 0.008 0.000 0.265 43 M C 2.367 178.667 176.300 -0.000 0.000 1.066 43 M CA 1.545 56.845 55.300 -0.000 0.000 1.123 43 M CB -0.999 31.600 32.600 -0.000 0.000 1.388 43 M HN 0.177 nan 8.290 nan 0.000 0.425 44 R N 0.233 120.733 120.500 -0.000 0.000 2.081 44 R HA -0.148 4.197 4.340 0.008 0.000 0.235 44 R C 1.728 178.028 176.300 -0.000 0.000 1.131 44 R CA 1.302 57.402 56.100 -0.000 0.000 0.960 44 R CB -0.285 30.014 30.300 -0.000 0.000 0.856 44 R HN 0.339 nan 8.270 nan 0.000 0.436 45 D N 0.323 120.723 120.400 -0.001 0.000 2.117 45 D HA -0.133 4.512 4.640 0.008 0.000 0.197 45 D C 1.514 177.813 176.300 -0.001 0.000 0.987 45 D CA 1.097 55.096 54.000 -0.001 0.000 0.829 45 D CB -0.343 40.457 40.800 -0.001 0.000 0.961 45 D HN 0.135 nan 8.370 nan 0.000 0.460 46 N N 0.570 119.269 118.700 -0.001 0.000 2.120 46 N HA -0.094 4.651 4.740 0.008 0.000 0.188 46 N C 1.886 177.396 175.510 -0.001 0.000 1.024 46 N CA 0.335 53.385 53.050 -0.001 0.000 0.852 46 N CB -0.208 38.279 38.487 -0.001 0.000 1.003 46 N HN 0.191 nan 8.380 nan 0.000 0.424 47 I N 1.646 122.215 120.570 -0.001 0.000 2.208 47 I HA -0.220 3.955 4.170 0.008 0.000 0.245 47 I C 1.499 177.616 176.117 -0.001 0.000 1.097 47 I CA 1.118 62.418 61.300 -0.001 0.000 1.363 47 I CB -0.950 37.050 38.000 -0.000 0.000 1.051 47 I HN 0.138 nan 8.210 nan 0.000 0.413 48 N N 1.265 119.965 118.700 -0.001 0.000 2.120 48 N HA -0.173 4.572 4.740 0.008 0.000 0.188 48 N C 1.776 177.285 175.510 -0.001 0.000 1.024 48 N CA 1.190 54.240 53.050 -0.001 0.000 0.852 48 N CB -0.243 38.243 38.487 -0.001 0.000 1.003 48 N HN 0.420 nan 8.380 nan 0.000 0.424 49 K N 0.230 120.630 120.400 -0.001 0.000 2.097 49 K HA -0.002 4.323 4.320 0.008 0.000 0.205 49 K C 1.879 178.479 176.600 -0.001 0.000 1.050 49 K CA 0.521 56.807 56.287 -0.001 0.000 0.938 49 K CB -0.236 32.263 32.500 -0.001 0.000 0.718 49 K HN -0.047 nan 8.250 nan 0.000 0.442 50 V N 1.073 120.987 119.914 -0.001 0.000 2.667 50 V HA -0.164 3.961 4.120 0.008 0.000 0.252 50 V C 2.043 178.137 176.094 -0.001 0.000 1.065 50 V CA 1.692 63.991 62.300 -0.001 0.000 1.083 50 V CB -0.199 31.624 31.823 -0.001 0.000 0.692 50 V HN 0.336 nan 8.190 nan 0.000 0.468 51 A N -0.577 122.243 122.820 -0.001 0.000 1.898 51 A HA -0.261 4.063 4.320 0.008 0.000 0.216 51 A C 2.203 179.786 177.584 -0.001 0.000 1.181 51 A CA 1.934 53.971 52.037 -0.001 0.000 0.620 51 A CB -0.592 18.408 19.000 -0.001 0.000 0.819 51 A HN 0.664 nan 8.150 nan 0.000 0.442 52 E N -0.418 119.782 120.200 -0.001 0.000 2.110 52 E HA -0.235 4.120 4.350 0.008 0.000 0.193 52 E C 2.249 178.849 176.600 -0.001 0.000 0.988 52 E CA 1.209 57.608 56.400 -0.001 0.000 0.804 52 E CB -0.123 29.576 29.700 -0.001 0.000 0.745 52 E HN 0.596 nan 8.360 nan 0.000 0.458 53 R N -0.354 120.146 120.500 -0.001 0.000 2.075 53 R HA -0.085 4.260 4.340 0.008 0.000 0.232 53 R C 2.334 178.634 176.300 -0.001 0.000 1.126 53 R CA 1.459 57.559 56.100 -0.001 0.000 0.963 53 R CB -0.460 29.839 30.300 -0.001 0.000 0.858 53 R HN 0.243 nan 8.270 nan 0.000 0.435 54 G N 0.602 109.402 108.800 -0.001 0.000 2.418 54 G HA2 -0.323 3.642 3.960 0.008 0.000 0.217 54 G HA3 -0.323 3.642 3.960 0.008 0.000 0.217 54 G C 1.253 176.152 174.900 -0.001 0.000 1.158 54 G CA 0.832 45.932 45.100 -0.001 0.000 0.771 54 G HN 0.539 nan 8.290 nan 0.000 0.545 55 E N 0.038 120.237 120.200 -0.001 0.000 2.077 55 E HA -0.202 4.153 4.350 0.008 0.000 0.193 55 E C 2.542 179.141 176.600 -0.001 0.000 0.989 55 E CA 1.037 57.437 56.400 -0.001 0.000 0.800 55 E CB -0.088 29.611 29.700 -0.001 0.000 0.746 55 E HN 0.224 nan 8.360 nan 0.000 0.452 56 R N 0.566 121.065 120.500 -0.001 0.000 2.075 56 R HA -0.028 4.317 4.340 0.008 0.000 0.232 56 R C 2.319 178.618 176.300 -0.002 0.000 1.126 56 R CA 1.229 57.328 56.100 -0.002 0.000 0.963 56 R CB -0.584 29.715 30.300 -0.002 0.000 0.858 56 R HN 0.299 nan 8.270 nan 0.000 0.435 57 L N -0.699 120.524 121.223 -0.001 0.000 2.093 57 L HA -0.113 4.232 4.340 0.008 0.000 0.208 57 L C 2.028 178.898 176.870 -0.001 0.000 1.085 57 L CA 1.643 56.482 54.840 -0.001 0.000 0.755 57 L CB -0.460 41.598 42.059 -0.001 0.000 0.904 57 L HN 0.228 nan 8.230 nan 0.000 0.435 58 T N -1.501 113.053 114.554 -0.001 0.000 2.788 58 T HA -0.198 4.157 4.350 0.008 0.000 0.268 58 T C 2.143 176.843 174.700 -0.001 0.000 1.044 58 T CA 1.677 63.777 62.100 -0.001 0.000 1.139 58 T CB -0.084 68.784 68.868 -0.000 0.000 0.867 58 T HN 0.280 nan 8.240 nan 0.000 0.454 59 S N 0.572 116.272 115.700 -0.001 0.000 2.368 59 S HA 0.002 4.477 4.470 0.008 0.000 0.224 59 S C 2.035 176.633 174.600 -0.002 0.000 1.029 59 S CA 0.748 58.947 58.200 -0.001 0.000 0.988 59 S CB -0.418 62.781 63.200 -0.002 0.000 0.838 59 S HN 0.467 nan 8.310 nan 0.000 0.462 60 I N 1.321 121.890 120.570 -0.002 0.000 2.315 60 I HA -0.121 4.053 4.170 0.008 0.000 0.248 60 I C 2.643 178.759 176.117 -0.002 0.000 1.117 60 I CA 1.438 62.736 61.300 -0.002 0.000 1.404 60 I CB -0.374 37.625 38.000 -0.003 0.000 1.071 60 I HN 0.470 nan 8.210 nan 0.000 0.419 61 E N 1.126 121.326 120.200 -0.001 0.000 2.085 61 E HA -0.321 4.034 4.350 0.008 0.000 0.194 61 E C 1.744 178.344 176.600 0.000 0.000 0.994 61 E CA 1.915 58.315 56.400 -0.000 0.000 0.801 61 E CB -0.004 29.696 29.700 0.000 0.000 0.743 61 E HN 0.415 nan 8.360 nan 0.000 0.453 62 D N 0.092 120.492 120.400 -0.000 0.000 2.097 62 D HA -0.158 4.487 4.640 0.008 0.000 0.195 62 D C 1.750 178.050 176.300 -0.000 0.000 0.989 62 D CA 1.487 55.487 54.000 0.000 0.000 0.827 62 D CB 0.114 40.913 40.800 -0.000 0.000 0.966 62 D HN 0.081 nan 8.370 nan 0.000 0.456 63 K N -0.256 120.144 120.400 -0.001 0.000 2.155 63 K HA 0.053 4.377 4.320 0.008 0.000 0.203 63 K C 2.111 178.710 176.600 -0.003 0.000 1.052 63 K CA 0.902 57.187 56.287 -0.003 0.000 0.948 63 K CB -0.023 32.475 32.500 -0.004 0.000 0.728 63 K HN 0.122 nan 8.250 nan 0.000 0.448 64 A N 1.541 124.360 122.820 -0.002 0.000 1.968 64 A HA -0.200 4.125 4.320 0.008 0.000 0.217 64 A C 1.798 179.383 177.584 0.002 0.000 1.169 64 A CA 1.804 53.841 52.037 -0.001 0.000 0.638 64 A CB -0.424 18.575 19.000 -0.001 0.000 0.812 64 A HN 0.306 nan 8.150 nan 0.000 0.446 65 D N 0.046 120.447 120.400 0.002 0.000 2.097 65 D HA -0.175 4.470 4.640 0.008 0.000 0.195 65 D C 1.698 178.001 176.300 0.005 0.000 0.989 65 D CA 1.640 55.642 54.000 0.004 0.000 0.827 65 D CB -0.142 40.661 40.800 0.004 0.000 0.966 65 D HN 0.331 nan 8.370 nan 0.000 0.456 66 N N 0.011 118.714 118.700 0.004 0.000 2.061 66 N HA -0.165 4.580 4.740 0.008 0.000 0.193 66 N C 1.762 177.275 175.510 0.005 0.000 1.030 66 N CA 0.681 53.733 53.050 0.004 0.000 0.856 66 N CB -0.619 37.869 38.487 0.001 0.000 1.023 66 N HN 0.255 nan 8.380 nan 0.000 0.424 67 L N 0.958 122.182 121.223 0.001 0.000 2.017 67 L HA -0.050 4.295 4.340 0.008 0.000 0.208 67 L C 2.088 178.963 176.870 0.009 0.000 1.073 67 L CA 1.698 56.537 54.840 -0.001 0.000 0.745 67 L CB -1.007 41.049 42.059 -0.006 0.000 0.894 67 L HN 0.158 nan 8.230 nan 0.000 0.432 68 A N -1.186 121.641 122.820 0.011 0.000 1.883 68 A HA -0.168 4.157 4.320 0.008 0.000 0.217 68 A C 2.270 179.869 177.584 0.026 0.000 1.186 68 A CA 2.128 54.176 52.037 0.018 0.000 0.624 68 A CB -1.160 17.849 19.000 0.014 0.000 0.822 68 A HN 0.311 nan 8.150 nan 0.000 0.444 69 V N -0.216 119.711 119.914 0.021 0.000 2.295 69 V HA -0.229 3.896 4.120 0.008 0.000 0.246 69 V C 2.797 178.914 176.094 0.038 0.000 1.049 69 V CA 2.391 64.706 62.300 0.025 0.000 1.024 69 V CB -0.851 30.983 31.823 0.019 0.000 0.648 69 V HN 0.560 nan 8.190 nan 0.000 0.447 70 S N -0.033 115.688 115.700 0.035 0.000 2.382 70 S HA -0.137 4.337 4.470 0.008 0.000 0.228 70 S C 2.199 176.850 174.600 0.086 0.000 1.027 70 S CA 1.336 59.564 58.200 0.047 0.000 0.991 70 S CB -0.444 62.767 63.200 0.019 0.000 0.823 70 S HN 0.650 nan 8.310 nan 0.000 0.469 71 A N 1.257 124.122 122.820 0.075 0.000 1.877 71 A HA -0.189 4.135 4.320 0.008 0.000 0.216 71 A C 2.100 179.778 177.584 0.158 0.000 1.186 71 A CA 1.702 53.814 52.037 0.125 0.000 0.620 71 A CB -0.747 18.300 19.000 0.078 0.000 0.822 71 A HN 0.548 nan 8.150 nan 0.000 0.443 72 Q N -0.655 119.199 119.800 0.091 0.000 2.096 72 Q HA -0.139 4.206 4.340 0.008 0.000 0.204 72 Q C 2.062 178.100 176.000 0.064 0.000 0.982 72 Q CA 1.725 57.566 55.803 0.063 0.000 0.850 72 Q CB -0.542 28.219 28.738 0.037 0.000 0.901 72 Q HN 0.592 nan 8.270 nan 0.000 0.422 73 G N 0.177 109.024 108.800 0.079 0.000 2.422 73 G HA2 -0.295 3.670 3.960 0.008 0.000 0.218 73 G HA3 -0.295 3.670 3.960 0.008 0.000 0.218 73 G C 1.145 176.108 174.900 0.104 0.000 1.146 73 G CA 0.737 45.882 45.100 0.074 0.000 0.769 73 G HN 0.491 nan 8.290 nan 0.000 0.547 74 F N 1.556 121.506 119.950 0.001 0.000 2.113 74 F HA 0.076 4.609 4.527 0.008 0.000 0.297 74 F C 2.501 178.301 175.800 0.001 0.000 1.103 74 F CA 1.849 59.850 58.000 0.001 0.000 1.248 74 F CB -0.258 38.743 39.000 0.001 0.000 0.999 74 F HN 0.134 nan 8.300 nan 0.000 0.475 75 K N 0.431 120.749 120.400 -0.137 0.000 2.020 75 K HA -0.242 4.083 4.320 0.008 0.000 0.212 75 K C 2.335 178.810 176.600 -0.207 0.000 1.050 75 K CA 2.013 58.161 56.287 -0.232 0.000 0.929 75 K CB -0.244 32.225 32.500 -0.053 0.000 0.714 75 K HN 0.253 nan 8.250 nan 0.000 0.443 76 R N -0.495 119.942 120.500 -0.105 0.000 2.081 76 R HA -0.097 4.248 4.340 0.008 0.000 0.235 76 R C 2.541 178.784 176.300 -0.094 0.000 1.131 76 R CA 1.434 57.487 56.100 -0.078 0.000 0.960 76 R CB -0.580 29.700 30.300 -0.034 0.000 0.856 76 R HN 0.437 nan 8.270 nan 0.000 0.436 77 G N 0.607 109.348 108.800 -0.099 0.000 2.418 77 G HA2 -0.261 3.704 3.960 0.008 0.000 0.217 77 G HA3 -0.261 3.704 3.960 0.008 0.000 0.217 77 G C 1.548 176.368 174.900 -0.134 0.000 1.158 77 G CA 0.772 45.823 45.100 -0.081 0.000 0.771 77 G HN 0.415 nan 8.290 nan 0.000 0.545 78 A N 1.134 123.788 122.820 -0.277 0.000 1.902 78 A HA -0.117 4.208 4.320 0.008 0.000 0.217 78 A C 2.159 179.639 177.584 -0.174 0.000 1.181 78 A CA 2.104 53.965 52.037 -0.293 0.000 0.623 78 A CB -0.629 18.034 19.000 -0.562 0.000 0.818 78 A HN 0.448 nan 8.150 nan 0.000 0.443 79 N N -0.375 118.228 118.700 -0.162 0.000 2.120 79 N HA -0.160 4.585 4.740 0.008 0.000 0.188 79 N C 1.843 177.314 175.510 -0.065 0.000 1.024 79 N CA 1.709 54.697 53.050 -0.104 0.000 0.852 79 N CB -0.257 38.174 38.487 -0.094 0.000 1.003 79 N HN 0.504 nan 8.380 nan 0.000 0.424 80 R N -0.611 119.854 120.500 -0.058 0.000 2.096 80 R HA -0.010 4.335 4.340 0.008 0.000 0.235 80 R C 1.975 178.268 176.300 -0.012 0.000 1.127 80 R CA 1.038 57.122 56.100 -0.028 0.000 0.968 80 R CB -0.248 30.038 30.300 -0.023 0.000 0.861 80 R HN 0.118 nan 8.270 nan 0.000 0.440 81 V N 0.805 120.705 119.914 -0.024 0.000 2.453 81 V HA -0.199 3.926 4.120 0.008 0.000 0.247 81 V C 2.432 178.534 176.094 0.014 0.000 1.048 81 V CA 1.547 63.845 62.300 -0.004 0.000 1.049 81 V CB -0.509 31.308 31.823 -0.010 0.000 0.672 81 V HN 0.303 nan 8.190 nan 0.000 0.457 82 R N 0.290 120.788 120.500 -0.004 0.000 2.083 82 R HA -0.191 4.154 4.340 0.008 0.000 0.237 82 R C 2.378 178.720 176.300 0.069 0.000 1.137 82 R CA 1.529 57.640 56.100 0.019 0.000 0.951 82 R CB -0.135 30.149 30.300 -0.027 0.000 0.851 82 R HN 0.283 nan 8.270 nan 0.000 0.434 83 K N 0.288 120.715 120.400 0.045 0.000 2.097 83 K HA -0.062 4.263 4.320 0.008 0.000 0.206 83 K C 1.993 178.677 176.600 0.140 0.000 1.049 83 K CA 1.326 57.668 56.287 0.092 0.000 0.933 83 K CB -0.400 32.124 32.500 0.040 0.000 0.717 83 K HN 0.308 nan 8.250 nan 0.000 0.442 84 A N 1.494 124.364 122.820 0.083 0.000 1.858 84 A HA -0.151 4.174 4.320 0.008 0.000 0.216 84 A C 2.198 179.829 177.584 0.078 0.000 1.190 84 A CA 1.623 53.701 52.037 0.068 0.000 0.617 84 A CB -0.351 18.672 19.000 0.038 0.000 0.827 84 A HN 0.121 nan 8.150 nan 0.000 0.443 85 M N -1.316 118.336 119.600 0.087 0.000 2.213 85 M HA -0.070 4.415 4.480 0.008 0.000 0.263 85 M C 1.301 177.667 176.300 0.109 0.000 1.062 85 M CA 0.215 55.562 55.300 0.079 0.000 1.105 85 M CB -1.243 31.404 32.600 0.078 0.000 1.385 85 M HN 0.721 nan 8.290 nan 0.000 0.417 86 W N 0.000 121.293 121.300 -0.011 0.000 2.388 86 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 86 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 86 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 86 W HN 0.000 nan 8.180 nan 0.000 0.535