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 1sfc_1_I DATA FIRST_RESID 26 DATA SEQUENCE LTSNRRLQQT QAQVDEVVDI MRVNVDKVLE RDQKLSELDD RADALQAGAS DATA SEQUENCE QFETSAAKLK RKYWWKNLK 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 L HA 0.000 nan 4.340 nan 0.000 0.000 26 L C 0.000 176.870 176.870 -0.000 0.000 0.000 26 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 26 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 27 T N -2.174 112.380 114.554 -0.000 0.000 2.882 27 T HA 0.486 4.837 4.350 0.002 0.000 0.287 27 T C 1.026 175.726 174.700 -0.000 0.000 1.014 27 T CA 0.289 62.389 62.100 -0.000 0.000 1.049 27 T CB 1.843 70.711 68.868 -0.000 0.000 1.001 27 T HN 0.372 nan 8.240 nan 0.000 0.525 28 S N 0.089 115.789 115.700 -0.000 0.000 2.560 28 S HA 0.181 4.652 4.470 0.002 0.000 0.281 28 S C 0.854 175.454 174.600 -0.000 0.000 1.075 28 S CA 0.238 58.438 58.200 -0.000 0.000 1.295 28 S CB -0.629 62.571 63.200 -0.000 0.000 1.156 28 S HN 0.963 nan 8.310 nan 0.000 0.627 29 N N 1.273 119.973 118.700 -0.000 0.000 2.886 29 N HA -0.319 4.422 4.740 0.002 0.000 0.204 29 N C 1.221 176.731 175.510 -0.000 0.000 0.998 29 N CA 1.101 54.151 53.050 -0.000 0.000 1.114 29 N CB -1.239 37.248 38.487 -0.000 0.000 0.964 29 N HN 0.527 nan 8.380 nan 0.000 0.581 30 R N 1.707 122.207 120.500 -0.000 0.000 2.159 30 R HA -0.241 4.100 4.340 0.002 0.000 0.249 30 R C 2.048 178.348 176.300 -0.000 0.000 1.136 30 R CA 2.574 58.674 56.100 -0.000 0.000 0.951 30 R CB -0.228 30.072 30.300 -0.000 0.000 0.876 30 R HN 0.277 nan 8.270 nan 0.000 0.440 31 R N 0.398 120.898 120.500 -0.000 0.000 2.080 31 R HA -0.164 4.177 4.340 0.002 0.000 0.236 31 R C 2.327 178.627 176.300 -0.000 0.000 1.137 31 R CA 1.884 57.984 56.100 -0.000 0.000 0.943 31 R CB -0.837 29.463 30.300 -0.000 0.000 0.846 31 R HN 0.413 nan 8.270 nan 0.000 0.431 32 L N 1.073 122.296 121.223 -0.000 0.000 2.129 32 L HA -0.238 4.103 4.340 0.002 0.000 0.212 32 L C 1.720 178.590 176.870 -0.000 0.000 1.087 32 L CA 1.824 56.664 54.840 -0.000 0.000 0.757 32 L CB -0.609 41.450 42.059 -0.000 0.000 0.896 32 L HN 0.355 nan 8.230 nan 0.000 0.434 33 Q N -0.273 119.527 119.800 -0.000 0.000 1.993 33 Q HA -0.270 4.071 4.340 0.002 0.000 0.202 33 Q C 2.187 178.187 176.000 -0.000 0.000 0.984 33 Q CA 2.117 57.920 55.803 -0.000 0.000 0.837 33 Q CB -0.389 28.349 28.738 -0.000 0.000 0.902 33 Q HN 0.854 nan 8.270 nan 0.000 0.423 34 Q N -0.009 119.791 119.800 -0.000 0.000 2.170 34 Q HA -0.120 4.221 4.340 0.002 0.000 0.203 34 Q C 1.728 177.728 176.000 -0.000 0.000 0.976 34 Q CA 1.727 57.530 55.803 -0.000 0.000 0.858 34 Q CB -0.437 28.301 28.738 -0.000 0.000 0.907 34 Q HN 0.130 nan 8.270 nan 0.000 0.433 35 T N 1.027 115.581 114.554 -0.000 0.000 2.833 35 T HA -0.225 4.127 4.350 0.002 0.000 0.269 35 T C 1.657 176.357 174.700 -0.000 0.000 1.054 35 T CA 1.691 63.791 62.100 -0.000 0.000 1.135 35 T CB -0.132 68.736 68.868 -0.000 0.000 0.869 35 T HN 0.499 nan 8.240 nan 0.000 0.466 36 Q N 0.295 120.095 119.800 -0.000 0.000 2.245 36 Q HA 0.131 4.473 4.340 0.002 0.000 0.201 36 Q C 2.274 178.274 176.000 -0.000 0.000 0.955 36 Q CA 1.021 56.824 55.803 -0.000 0.000 0.870 36 Q CB -0.210 28.528 28.738 -0.000 0.000 0.945 36 Q HN 0.513 nan 8.270 nan 0.000 0.461 37 A N 1.083 123.903 122.820 -0.000 0.000 1.872 37 A HA -0.229 4.092 4.320 0.002 0.000 0.214 37 A C 2.008 179.592 177.584 -0.000 0.000 1.187 37 A CA 1.463 53.500 52.037 -0.000 0.000 0.614 37 A CB -0.627 18.373 19.000 -0.000 0.000 0.826 37 A HN 0.676 nan 8.150 nan 0.000 0.442 38 Q N -0.610 119.190 119.800 -0.000 0.000 2.297 38 Q HA 0.004 4.346 4.340 0.002 0.000 0.204 38 Q C 1.421 177.421 176.000 -0.000 0.000 0.962 38 Q CA 1.512 57.315 55.803 -0.000 0.000 0.879 38 Q CB -0.428 28.310 28.738 -0.000 0.000 0.947 38 Q HN 0.303 nan 8.270 nan 0.000 0.462 39 V N 1.835 121.749 119.914 -0.000 0.000 2.970 39 V HA -0.151 3.971 4.120 0.002 0.000 0.260 39 V C 1.125 177.219 176.094 -0.000 0.000 1.100 39 V CA 1.654 63.954 62.300 -0.000 0.000 1.122 39 V CB -0.221 31.602 31.823 -0.000 0.000 0.721 39 V HN 0.342 nan 8.190 nan 0.000 0.483 40 D N -0.476 119.924 120.400 -0.000 0.000 2.201 40 D HA -0.079 4.562 4.640 0.002 0.000 0.209 40 D C 2.118 178.418 176.300 -0.000 0.000 0.961 40 D CA 0.744 54.744 54.000 -0.000 0.000 0.861 40 D CB 0.052 40.852 40.800 -0.000 0.000 0.997 40 D HN 0.478 nan 8.370 nan 0.000 0.486 41 E N 0.941 121.141 120.200 -0.000 0.000 2.085 41 E HA -0.138 4.214 4.350 0.002 0.000 0.194 41 E C 1.914 178.514 176.600 -0.000 0.000 0.994 41 E CA 0.900 57.300 56.400 -0.000 0.000 0.801 41 E CB 0.228 29.928 29.700 -0.000 0.000 0.743 41 E HN -0.019 nan 8.360 nan 0.000 0.453 42 V N 0.738 120.652 119.914 -0.000 0.000 2.759 42 V HA -0.187 3.934 4.120 0.002 0.000 0.256 42 V C 2.323 178.417 176.094 -0.000 0.000 1.080 42 V CA 1.061 63.361 62.300 -0.000 0.000 1.101 42 V CB 0.008 31.831 31.823 -0.000 0.000 0.698 42 V HN 0.194 nan 8.190 nan 0.000 0.477 43 V N -0.210 119.704 119.914 -0.000 0.000 2.591 43 V HA -0.159 3.963 4.120 0.002 0.000 0.249 43 V C 2.234 178.328 176.094 0.000 0.000 1.053 43 V CA 1.717 64.017 62.300 0.000 0.000 1.068 43 V CB -0.490 31.333 31.823 0.000 0.000 0.689 43 V HN 0.522 nan 8.190 nan 0.000 0.462 44 D N 0.464 120.864 120.400 -0.000 0.000 2.084 44 D HA -0.112 4.529 4.640 0.002 0.000 0.194 44 D C 2.123 178.423 176.300 -0.000 0.000 0.990 44 D CA 1.440 55.440 54.000 -0.000 0.000 0.826 44 D CB -0.209 40.591 40.800 -0.000 0.000 0.971 44 D HN 0.356 nan 8.370 nan 0.000 0.453 45 I N 0.672 121.242 120.570 -0.000 0.000 2.194 45 I HA -0.292 3.880 4.170 0.002 0.000 0.246 45 I C 2.372 178.489 176.117 0.000 0.000 1.093 45 I CA 0.854 62.154 61.300 -0.000 0.000 1.355 45 I CB -0.218 37.782 38.000 -0.000 0.000 1.046 45 I HN 0.028 nan 8.210 nan 0.000 0.413 46 M N -0.064 119.536 119.600 0.000 0.000 2.132 46 M HA -0.161 4.321 4.480 0.002 0.000 0.263 46 M C 2.409 178.709 176.300 0.000 0.000 1.065 46 M CA 1.579 56.880 55.300 0.000 0.000 1.122 46 M CB -1.270 31.330 32.600 0.000 0.000 1.365 46 M HN 0.160 nan 8.290 nan 0.000 0.411 47 R N 0.358 120.858 120.500 0.000 0.000 2.096 47 R HA -0.129 4.213 4.340 0.002 0.000 0.240 47 R C 2.010 178.310 176.300 0.000 0.000 1.139 47 R CA 1.860 57.960 56.100 0.000 0.000 0.952 47 R CB -0.598 29.702 30.300 0.000 0.000 0.854 47 R HN 0.180 nan 8.270 nan 0.000 0.436 48 V N 1.425 121.339 119.914 0.000 0.000 2.255 48 V HA -0.304 3.817 4.120 0.002 0.000 0.247 48 V C 1.885 177.979 176.094 0.000 0.000 1.051 48 V CA 2.429 64.729 62.300 0.000 0.000 1.018 48 V CB -0.836 30.987 31.823 0.000 0.000 0.641 48 V HN 0.521 nan 8.190 nan 0.000 0.445 49 N N 0.059 118.759 118.700 0.000 0.000 2.091 49 N HA -0.202 4.539 4.740 0.002 0.000 0.193 49 N C 1.730 177.240 175.510 0.000 0.000 1.021 49 N CA 1.590 54.640 53.050 0.000 0.000 0.862 49 N CB -0.286 38.201 38.487 0.000 0.000 1.018 49 N HN 0.355 nan 8.380 nan 0.000 0.429 50 V N 1.088 121.002 119.914 0.000 0.000 2.332 50 V HA -0.246 3.875 4.120 0.002 0.000 0.248 50 V C 1.931 178.025 176.094 0.000 0.000 1.055 50 V CA 1.887 64.187 62.300 0.000 0.000 1.038 50 V CB -0.594 31.229 31.823 0.000 0.000 0.651 50 V HN 0.326 nan 8.190 nan 0.000 0.450 51 D N 0.384 120.784 120.400 0.000 0.000 2.078 51 D HA -0.191 4.450 4.640 0.002 0.000 0.193 51 D C 2.190 178.490 176.300 0.000 0.000 0.990 51 D CA 1.512 55.512 54.000 0.000 0.000 0.827 51 D CB -0.201 40.599 40.800 0.000 0.000 0.975 51 D HN 0.343 nan 8.370 nan 0.000 0.451 52 K N -0.382 120.018 120.400 0.000 0.000 2.218 52 K HA -0.118 4.204 4.320 0.002 0.000 0.205 52 K C 1.969 178.569 176.600 0.000 0.000 1.046 52 K CA 0.691 56.978 56.287 0.000 0.000 0.933 52 K CB -0.111 32.389 32.500 0.000 0.000 0.728 52 K HN 0.112 nan 8.250 nan 0.000 0.454 53 V N 0.972 120.886 119.914 0.000 0.000 2.878 53 V HA -0.062 4.059 4.120 0.002 0.000 0.250 53 V C 1.746 177.840 176.094 0.000 0.000 1.075 53 V CA 0.843 63.144 62.300 0.000 0.000 1.096 53 V CB -0.020 31.804 31.823 0.000 0.000 0.724 53 V HN 0.251 nan 8.190 nan 0.000 0.467 54 L N -0.052 121.171 121.223 0.000 0.000 2.109 54 L HA -0.132 4.209 4.340 0.002 0.000 0.207 54 L C 2.487 179.357 176.870 0.000 0.000 1.086 54 L CA 1.987 56.827 54.840 0.000 0.000 0.760 54 L CB -0.442 41.617 42.059 0.000 0.000 0.910 54 L HN 0.447 nan 8.230 nan 0.000 0.437 55 E N 0.722 120.922 120.200 0.000 0.000 2.031 55 E HA -0.290 4.062 4.350 0.002 0.000 0.193 55 E C 2.350 178.950 176.600 0.000 0.000 0.994 55 E CA 1.194 57.594 56.400 0.000 0.000 0.800 55 E CB -0.008 29.692 29.700 0.000 0.000 0.752 55 E HN 0.265 nan 8.360 nan 0.000 0.447 56 R N 0.594 121.094 120.500 0.000 0.000 2.105 56 R HA -0.193 4.148 4.340 0.002 0.000 0.239 56 R C 2.227 178.527 176.300 0.000 0.000 1.135 56 R CA 1.911 58.012 56.100 0.000 0.000 0.967 56 R CB -0.291 30.009 30.300 0.000 0.000 0.861 56 R HN 0.312 nan 8.270 nan 0.000 0.442 57 D N -0.126 120.275 120.400 0.000 0.000 2.104 57 D HA -0.211 4.430 4.640 0.002 0.000 0.194 57 D C 1.729 178.029 176.300 0.001 0.000 0.994 57 D CA 1.412 55.412 54.000 0.001 0.000 0.830 57 D CB 0.127 40.927 40.800 0.000 0.000 0.959 57 D HN 0.195 nan 8.370 nan 0.000 0.452 58 Q N 0.738 120.538 119.800 0.000 0.000 2.119 58 Q HA -0.055 4.286 4.340 0.002 0.000 0.201 58 Q C 2.073 178.073 176.000 0.000 0.000 0.972 58 Q CA 1.314 57.117 55.803 0.000 0.000 0.847 58 Q CB 0.029 28.767 28.738 0.000 0.000 0.903 58 Q HN 0.177 nan 8.270 nan 0.000 0.433 59 K N -0.604 119.796 120.400 0.000 0.000 2.211 59 K HA -0.048 4.274 4.320 0.002 0.000 0.203 59 K C 1.868 178.468 176.600 0.001 0.000 1.050 59 K CA 0.779 57.067 56.287 0.000 0.000 0.945 59 K CB 0.006 32.506 32.500 0.000 0.000 0.732 59 K HN 0.218 nan 8.250 nan 0.000 0.451 60 L N -0.060 121.163 121.223 0.001 0.000 2.072 60 L HA -0.138 4.204 4.340 0.002 0.000 0.205 60 L C 2.539 179.410 176.870 0.001 0.000 1.079 60 L CA 0.795 55.635 54.840 0.001 0.000 0.752 60 L CB -0.386 41.674 42.059 0.001 0.000 0.906 60 L HN 0.163 nan 8.230 nan 0.000 0.436 61 S N -0.199 115.501 115.700 0.001 0.000 2.387 61 S HA -0.240 4.232 4.470 0.002 0.000 0.230 61 S C 1.800 176.401 174.600 0.001 0.000 1.035 61 S CA 1.687 59.888 58.200 0.001 0.000 1.014 61 S CB -0.079 63.121 63.200 0.001 0.000 0.836 61 S HN 0.425 nan 8.310 nan 0.000 0.466 62 E N 0.121 120.321 120.200 0.001 0.000 2.028 62 E HA -0.105 4.247 4.350 0.002 0.000 0.191 62 E C 2.057 178.658 176.600 0.001 0.000 0.988 62 E CA 1.189 57.590 56.400 0.001 0.000 0.799 62 E CB -0.309 29.391 29.700 0.001 0.000 0.755 62 E HN 0.384 nan 8.360 nan 0.000 0.447 63 L N 1.811 123.035 121.223 0.001 0.000 2.187 63 L HA -0.203 4.139 4.340 0.002 0.000 0.213 63 L C 1.703 178.575 176.870 0.002 0.000 1.100 63 L CA 1.825 56.666 54.840 0.002 0.000 0.765 63 L CB -0.441 41.619 42.059 0.002 0.000 0.904 63 L HN 0.034 nan 8.230 nan 0.000 0.437 64 D N -0.576 119.825 120.400 0.002 0.000 2.084 64 D HA -0.186 4.455 4.640 0.002 0.000 0.196 64 D C 1.698 178.000 176.300 0.003 0.000 0.985 64 D CA 1.384 55.385 54.000 0.003 0.000 0.826 64 D CB -0.015 40.786 40.800 0.002 0.000 0.978 64 D HN 0.380 nan 8.370 nan 0.000 0.456 65 D N -0.160 120.241 120.400 0.003 0.000 2.178 65 D HA -0.111 4.531 4.640 0.002 0.000 0.201 65 D C 2.244 178.546 176.300 0.003 0.000 0.980 65 D CA 0.619 54.621 54.000 0.003 0.000 0.842 65 D CB -0.040 40.761 40.800 0.002 0.000 0.948 65 D HN 0.313 nan 8.370 nan 0.000 0.472 66 R N 0.637 121.139 120.500 0.003 0.000 2.062 66 R HA 0.075 4.417 4.340 0.002 0.000 0.229 66 R C 2.346 178.649 176.300 0.004 0.000 1.128 66 R CA 0.969 57.070 56.100 0.003 0.000 0.960 66 R CB -0.385 29.916 30.300 0.002 0.000 0.855 66 R HN 0.078 nan 8.270 nan 0.000 0.432 67 A N 1.755 124.578 122.820 0.005 0.000 1.908 67 A HA -0.257 4.064 4.320 0.002 0.000 0.218 67 A C 1.834 179.423 177.584 0.008 0.000 1.181 67 A CA 2.025 54.066 52.037 0.006 0.000 0.627 67 A CB -0.579 18.425 19.000 0.006 0.000 0.818 67 A HN 0.227 nan 8.150 nan 0.000 0.445 68 D N -0.307 120.097 120.400 0.007 0.000 2.092 68 D HA -0.065 4.577 4.640 0.002 0.000 0.193 68 D C 2.173 178.478 176.300 0.009 0.000 0.994 68 D CA 1.814 55.819 54.000 0.007 0.000 0.828 68 D CB -0.329 40.474 40.800 0.006 0.000 0.963 68 D HN 0.335 nan 8.370 nan 0.000 0.450 69 A N 0.672 123.497 122.820 0.007 0.000 1.902 69 A HA -0.114 4.208 4.320 0.002 0.000 0.217 69 A C 2.455 180.046 177.584 0.010 0.000 1.181 69 A CA 1.042 53.083 52.037 0.008 0.000 0.623 69 A CB -0.899 18.104 19.000 0.005 0.000 0.818 69 A HN 0.411 nan 8.150 nan 0.000 0.443 70 L N -0.656 120.573 121.223 0.010 0.000 2.013 70 L HA -0.285 4.057 4.340 0.002 0.000 0.212 70 L C 2.824 179.707 176.870 0.022 0.000 1.073 70 L CA 2.402 57.250 54.840 0.013 0.000 0.753 70 L CB -0.475 41.592 42.059 0.012 0.000 0.890 70 L HN 0.645 nan 8.230 nan 0.000 0.432 71 Q N -0.566 119.246 119.800 0.020 0.000 2.002 71 Q HA -0.265 4.077 4.340 0.002 0.000 0.204 71 Q C 2.179 178.196 176.000 0.028 0.000 0.988 71 Q CA 2.167 57.983 55.803 0.023 0.000 0.843 71 Q CB -0.175 28.573 28.738 0.016 0.000 0.908 71 Q HN 0.638 nan 8.270 nan 0.000 0.420 72 A N 0.400 123.234 122.820 0.023 0.000 1.917 72 A HA -0.193 4.128 4.320 0.002 0.000 0.219 72 A C 2.221 179.826 177.584 0.035 0.000 1.182 72 A CA 1.954 54.006 52.037 0.025 0.000 0.633 72 A CB -1.374 17.637 19.000 0.018 0.000 0.819 72 A HN 0.639 nan 8.150 nan 0.000 0.448 73 G N -0.751 108.068 108.800 0.033 0.000 2.421 73 G HA2 0.019 3.980 3.960 0.002 0.000 0.216 73 G HA3 0.019 3.980 3.960 0.002 0.000 0.216 73 G C 1.776 176.723 174.900 0.079 0.000 1.171 73 G CA 1.443 46.566 45.100 0.040 0.000 0.775 73 G HN 0.856 nan 8.290 nan 0.000 0.543 74 A N 0.569 123.438 122.820 0.082 0.000 1.940 74 A HA -0.046 4.275 4.320 0.002 0.000 0.219 74 A C 2.625 180.279 177.584 0.117 0.000 1.176 74 A CA 2.368 54.480 52.037 0.124 0.000 0.631 74 A CB -0.794 18.256 19.000 0.084 0.000 0.814 74 A HN 0.451 nan 8.150 nan 0.000 0.446 75 S N -0.795 114.948 115.700 0.072 0.000 2.399 75 S HA -0.206 4.265 4.470 0.002 0.000 0.231 75 S C 2.075 176.714 174.600 0.065 0.000 1.022 75 S CA 1.650 59.881 58.200 0.052 0.000 0.983 75 S CB -0.336 62.884 63.200 0.034 0.000 0.803 75 S HN 0.712 nan 8.310 nan 0.000 0.480 76 Q N -0.741 119.114 119.800 0.091 0.000 2.096 76 Q HA -0.003 4.339 4.340 0.002 0.000 0.197 76 Q C 1.812 177.915 176.000 0.172 0.000 0.964 76 Q CA 1.204 57.067 55.803 0.101 0.000 0.838 76 Q CB -0.321 28.468 28.738 0.086 0.000 0.906 76 Q HN 0.599 nan 8.270 nan 0.000 0.444 77 F N 2.667 122.619 119.950 0.003 0.000 2.134 77 F HA -0.206 4.322 4.527 0.003 0.000 0.299 77 F C 2.236 178.036 175.800 0.000 0.000 1.097 77 F CA 1.533 59.534 58.000 0.001 0.000 1.264 77 F CB -0.352 38.647 39.000 -0.002 0.000 1.001 77 F HN 0.103 nan 8.300 nan 0.000 0.479 78 E N -0.251 119.931 120.200 -0.030 0.000 2.085 78 E HA -0.208 4.144 4.350 0.002 0.000 0.194 78 E C 1.910 178.455 176.600 -0.092 0.000 0.994 78 E CA 2.103 58.419 56.400 -0.139 0.000 0.801 78 E CB -0.356 29.308 29.700 -0.060 0.000 0.743 78 E HN 0.397 nan 8.360 nan 0.000 0.453 79 T N 0.382 114.928 114.554 -0.014 0.000 2.777 79 T HA -0.067 4.285 4.350 0.002 0.000 0.266 79 T C 2.126 176.834 174.700 0.014 0.000 1.040 79 T CA 1.460 63.562 62.100 0.005 0.000 1.141 79 T CB -0.175 68.711 68.868 0.030 0.000 0.868 79 T HN 0.120 nan 8.240 nan 0.000 0.444 80 S N 1.542 117.271 115.700 0.048 0.000 2.368 80 S HA 0.040 4.511 4.470 0.002 0.000 0.224 80 S C 2.625 177.233 174.600 0.014 0.000 1.029 80 S CA 0.842 59.087 58.200 0.074 0.000 0.988 80 S CB -0.584 62.716 63.200 0.167 0.000 0.838 80 S HN 0.568 nan 8.310 nan 0.000 0.462 81 A N 1.867 124.621 122.820 -0.110 0.000 1.908 81 A HA 0.006 4.327 4.320 0.002 0.000 0.218 81 A C 2.360 179.876 177.584 -0.114 0.000 1.181 81 A CA 1.853 53.763 52.037 -0.213 0.000 0.627 81 A CB -1.165 17.534 19.000 -0.503 0.000 0.818 81 A HN 0.520 nan 8.150 nan 0.000 0.445 82 A N -0.387 122.379 122.820 -0.090 0.000 1.858 82 A HA -0.149 4.173 4.320 0.002 0.000 0.216 82 A C 2.014 179.602 177.584 0.006 0.000 1.190 82 A CA 1.833 53.841 52.037 -0.048 0.000 0.617 82 A CB -0.376 18.600 19.000 -0.040 0.000 0.827 82 A HN 0.326 nan 8.150 nan 0.000 0.443 83 K N -0.601 119.818 120.400 0.032 0.000 2.280 83 K HA -0.020 4.302 4.320 0.002 0.000 0.202 83 K C 1.658 178.332 176.600 0.123 0.000 1.047 83 K CA 0.607 56.943 56.287 0.081 0.000 0.942 83 K CB -0.586 31.962 32.500 0.079 0.000 0.739 83 K HN 0.388 nan 8.250 nan 0.000 0.457 84 L N 1.478 122.754 121.223 0.089 0.000 2.023 84 L HA -0.147 4.194 4.340 0.002 0.000 0.205 84 L C 2.335 179.304 176.870 0.166 0.000 1.073 84 L CA 1.782 56.691 54.840 0.115 0.000 0.745 84 L CB -0.640 41.414 42.059 -0.008 0.000 0.900 84 L HN 0.226 nan 8.230 nan 0.000 0.435 85 K N -0.960 119.487 120.400 0.079 0.000 2.211 85 K HA -0.198 4.123 4.320 0.002 0.000 0.203 85 K C 2.213 178.933 176.600 0.199 0.000 1.050 85 K CA 1.010 57.366 56.287 0.115 0.000 0.945 85 K CB -0.209 32.308 32.500 0.028 0.000 0.732 85 K HN -0.034 nan 8.250 nan 0.000 0.451 86 R N 2.437 123.044 120.500 0.179 0.000 2.080 86 R HA -0.176 4.165 4.340 0.002 0.000 0.236 86 R C 2.249 178.794 176.300 0.408 0.000 1.137 86 R CA 2.455 58.701 56.100 0.243 0.000 0.943 86 R CB -0.305 30.124 30.300 0.215 0.000 0.846 86 R HN 0.515 nan 8.270 nan 0.000 0.431 87 K N -1.595 119.031 120.400 0.376 0.000 2.062 87 K HA -0.147 4.175 4.320 0.002 0.000 0.205 87 K C 1.775 178.537 176.600 0.269 0.000 1.051 87 K CA 1.439 57.944 56.287 0.363 0.000 0.941 87 K CB -0.468 32.178 32.500 0.242 0.000 0.719 87 K HN 0.200 nan 8.250 nan 0.000 0.440 88 Y N 0.321 120.711 120.300 0.149 0.000 2.421 88 Y HA -0.153 4.399 4.550 0.002 0.000 0.292 88 Y C 2.089 178.016 175.900 0.044 0.000 1.136 88 Y CA 0.942 59.094 58.100 0.087 0.000 1.255 88 Y CB -0.331 38.167 38.460 0.064 0.000 0.991 88 Y HN 0.362 nan 8.280 nan 0.000 0.552 89 W N -0.921 120.361 121.300 -0.030 0.000 2.467 89 W HA -0.174 4.487 4.660 0.001 0.000 0.275 89 W C 0.698 176.922 176.519 -0.491 0.000 1.239 89 W CA 1.133 58.297 57.345 -0.302 0.000 1.266 89 W CB -0.700 28.482 29.460 -0.464 0.000 1.112 89 W HN 0.213 nan 8.180 nan 0.000 0.576 90 W N 0.958 122.250 121.300 -0.012 0.000 2.525 90 W HA 0.069 4.730 4.660 0.001 0.000 0.288 90 W C 2.573 178.991 176.519 -0.168 0.000 1.200 90 W CA 0.755 58.023 57.345 -0.129 0.000 1.349 90 W CB -0.592 28.888 29.460 0.033 0.000 1.102 90 W HN -0.351 nan 8.180 nan 0.000 0.558 91 K N 0.325 120.740 120.400 0.025 0.000 2.020 91 K HA -0.166 4.156 4.320 0.002 0.000 0.212 91 K C 0.756 177.291 176.600 -0.108 0.000 1.050 91 K CA 1.154 57.399 56.287 -0.070 0.000 0.929 91 K CB -0.493 31.889 32.500 -0.197 0.000 0.714 91 K HN 0.000 nan 8.250 nan 0.000 0.443 92 N N 1.008 119.613 118.700 -0.157 0.000 3.331 92 N HA 0.061 4.803 4.740 0.002 0.000 0.303 92 N C -1.036 174.293 175.510 -0.301 0.000 1.326 92 N CA 0.255 53.200 53.050 -0.175 0.000 1.207 92 N CB 0.403 38.817 38.487 -0.122 0.000 1.477 92 N HN 0.001 nan 8.380 nan 0.000 0.541 93 L N 0.677 121.743 121.223 -0.261 0.000 3.670 93 L HA 0.091 4.432 4.340 0.002 0.000 0.225 93 L C -1.055 175.748 176.870 -0.111 0.000 1.128 93 L CA 0.165 54.826 54.840 -0.298 0.000 1.242 93 L CB -0.403 41.258 42.059 -0.664 0.000 1.452 93 L HN 0.209 nan 8.230 nan 0.000 0.699 94 K N 0.000 120.377 120.400 -0.038 0.000 2.780 94 K HA 0.000 4.321 4.320 0.002 0.000 0.191 94 K CA 0.000 56.308 56.287 0.035 0.000 0.838 94 K CB 0.000 32.562 32.500 0.104 0.000 1.064 94 K HN 0.000 nan 8.250 nan 0.000 0.543