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 3cu4_1_A DATA FIRST_RESID 26 DATA SEQUENCE GGGELFATHC AGCHPQGGNT VHPEKTLARA RREANGIRTV RDVAAYIRNP DATA SEQUENCE GPGMPAFGEA MIPPADALKI GEYVVASFP 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 3.990 3.960 0.050 0.000 0.244 26 G C 0.000 174.876 174.900 -0.040 0.000 0.946 26 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 27 G N 0.189 108.969 108.800 -0.033 0.000 2.418 27 G HA2 0.155 4.145 3.960 0.050 0.000 0.217 27 G HA3 0.155 4.145 3.960 0.050 0.000 0.217 27 G C 1.826 176.550 174.900 -0.293 0.000 1.158 27 G CA 1.798 46.874 45.100 -0.038 0.000 0.771 27 G HN 1.431 nan 8.290 nan 0.000 0.545 28 G N 0.675 109.170 108.800 -0.507 0.000 2.418 28 G HA2 -0.118 3.872 3.960 0.050 0.000 0.217 28 G HA3 -0.118 3.872 3.960 0.050 0.000 0.217 28 G C 1.670 176.308 174.900 -0.436 0.000 1.158 28 G CA 1.285 45.775 45.100 -1.017 0.000 0.771 28 G HN 0.447 nan 8.290 nan 0.000 0.545 29 E N 0.119 120.196 120.200 -0.206 0.000 2.106 29 E HA 0.058 4.438 4.350 0.050 0.000 0.192 29 E C 2.563 179.119 176.600 -0.073 0.000 0.984 29 E CA 0.281 56.621 56.400 -0.100 0.000 0.806 29 E CB -0.273 29.390 29.700 -0.062 0.000 0.750 29 E HN 0.409 nan 8.360 nan 0.000 0.458 30 L N -0.459 120.740 121.223 -0.041 0.000 2.046 30 L HA -0.130 4.240 4.340 0.050 0.000 0.208 30 L C 2.169 179.079 176.870 0.067 0.000 1.077 30 L CA 0.970 55.842 54.840 0.053 0.000 0.747 30 L CB -0.298 41.823 42.059 0.104 0.000 0.896 30 L HN 0.152 nan 8.230 nan 0.000 0.432 31 F N 0.582 120.463 119.950 -0.116 0.000 2.134 31 F HA -0.228 4.324 4.527 0.042 0.000 0.299 31 F C 2.439 178.232 175.800 -0.011 0.000 1.097 31 F CA 1.322 59.298 58.000 -0.040 0.000 1.264 31 F CB -0.202 38.748 39.000 -0.082 0.000 1.001 31 F HN 0.002 nan 8.300 nan 0.000 0.479 32 A N -0.690 122.182 122.820 0.088 0.000 1.933 32 A HA -0.168 4.182 4.320 0.050 0.000 0.218 32 A C 2.160 179.691 177.584 -0.089 0.000 1.175 32 A CA 2.268 54.328 52.037 0.038 0.000 0.628 32 A CB -1.347 17.676 19.000 0.038 0.000 0.814 32 A HN 0.445 nan 8.150 nan 0.000 0.444 33 T N -1.131 113.324 114.554 -0.165 0.000 2.770 33 T HA -0.054 4.326 4.350 0.050 0.000 0.263 33 T C 1.682 176.170 174.700 -0.353 0.000 1.039 33 T CA 1.466 63.381 62.100 -0.308 0.000 1.142 33 T CB -0.298 68.266 68.868 -0.507 0.000 0.868 33 T HN 0.657 nan 8.240 nan 0.000 0.435 34 H N -1.150 117.883 119.070 -0.063 0.000 2.654 34 H HA 0.301 4.888 4.556 0.052 0.000 0.264 34 H C 1.750 177.019 175.328 -0.099 0.000 0.954 34 H CA 0.359 56.401 56.048 -0.009 0.000 1.199 34 H CB 0.174 29.928 29.762 -0.014 0.000 1.446 34 H HN 0.411 nan 8.280 nan 0.000 0.516 35 C N -0.256 118.878 119.300 -0.275 0.000 3.095 35 C HA 0.449 4.939 4.460 0.050 0.000 0.472 35 C C 2.773 177.475 174.990 -0.480 0.000 1.348 35 C CA 0.360 59.102 59.018 -0.460 0.000 2.206 35 C CB -0.191 26.966 27.740 -0.972 0.000 3.088 35 C HN 0.491 nan 8.230 nan 0.000 0.599 36 A N 1.757 124.262 122.820 -0.524 0.000 2.024 36 A HA 0.093 4.443 4.320 0.050 0.000 0.220 36 A C 2.249 179.818 177.584 -0.024 0.000 1.164 36 A CA 2.095 54.063 52.037 -0.116 0.000 0.643 36 A CB -1.104 17.944 19.000 0.081 0.000 0.806 36 A HN 0.591 nan 8.150 nan 0.000 0.451 37 G N -1.210 107.555 108.800 -0.058 0.000 2.418 37 G HA2 -0.228 3.762 3.960 0.050 0.000 0.217 37 G HA3 -0.228 3.762 3.960 0.050 0.000 0.217 37 G C 1.403 176.268 174.900 -0.059 0.000 1.158 37 G CA 1.466 46.545 45.100 -0.035 0.000 0.771 37 G HN 0.550 nan 8.290 nan 0.000 0.545 38 C N -0.668 118.559 119.300 -0.123 0.000 2.865 38 C HA 0.326 4.817 4.460 0.050 0.000 0.280 38 C C 0.759 175.518 174.990 -0.385 0.000 1.255 38 C CA -0.469 58.396 59.018 -0.255 0.000 1.705 38 C CB -0.459 27.074 27.740 -0.345 0.000 2.080 38 C HN 0.431 nan 8.230 nan 0.000 0.591 39 H N 0.815 119.881 119.070 -0.007 0.000 2.500 39 H HA 0.216 4.806 4.556 0.058 0.000 0.243 39 H C -2.597 172.785 175.328 0.089 0.000 1.318 39 H CA -1.498 54.565 56.048 0.024 0.000 1.077 39 H CB -0.310 29.491 29.762 0.064 0.000 1.748 39 H HN 0.349 nan 8.280 nan 0.000 0.556 40 P HA -0.023 nan 4.420 nan 0.000 0.263 40 P C 0.111 177.494 177.300 0.139 0.000 1.195 40 P CA 0.422 63.617 63.100 0.159 0.000 0.762 40 P CB 0.829 32.583 31.700 0.090 0.000 0.799 41 Q N 2.119 122.050 119.800 0.217 0.000 2.468 41 Q HA -0.257 4.114 4.340 0.050 0.000 0.256 41 Q C 0.959 176.908 176.000 -0.084 0.000 0.984 41 Q CA 0.914 56.834 55.803 0.195 0.000 1.110 41 Q CB -2.408 26.412 28.738 0.137 0.000 1.527 41 Q HN 0.961 nan 8.270 nan 0.000 0.535 42 G N -2.053 106.454 108.800 -0.488 0.000 2.143 42 G HA2 -0.263 3.728 3.960 0.050 0.000 0.249 42 G HA3 -0.263 3.728 3.960 0.050 0.000 0.249 42 G C 0.403 175.066 174.900 -0.396 0.000 0.981 42 G CA 0.306 44.687 45.100 -1.198 0.000 0.665 42 G HN 0.790 nan 8.290 nan 0.000 0.528 43 G N -0.688 108.050 108.800 -0.103 0.000 2.714 43 G HA2 0.532 4.522 3.960 0.050 0.000 0.197 43 G HA3 0.532 4.522 3.960 0.050 0.000 0.197 43 G C -0.111 174.870 174.900 0.134 0.000 1.449 43 G CA 0.255 45.358 45.100 0.005 0.000 1.065 43 G HN 0.798 nan 8.290 nan 0.000 0.575 44 N N -1.075 117.678 118.700 0.089 0.000 2.616 44 N HA 0.102 4.873 4.740 0.050 0.000 0.281 44 N C 0.724 176.237 175.510 0.004 0.000 1.145 44 N CA 0.257 53.341 53.050 0.056 0.000 0.919 44 N CB 1.509 40.083 38.487 0.145 0.000 1.509 44 N HN 0.449 nan 8.380 nan 0.000 0.537 45 T N -0.681 113.839 114.554 -0.057 0.000 3.055 45 T HA 0.044 4.424 4.350 0.050 0.000 0.265 45 T C 1.463 176.151 174.700 -0.020 0.000 1.111 45 T CA 0.969 63.049 62.100 -0.033 0.000 1.118 45 T CB 0.153 68.993 68.868 -0.046 0.000 0.909 45 T HN 0.122 nan 8.240 nan 0.000 0.501 46 V N 0.169 120.073 119.914 -0.016 0.000 2.484 46 V HA 0.216 4.366 4.120 0.050 0.000 0.236 46 V C 1.127 177.258 176.094 0.061 0.000 1.062 46 V CA 0.593 62.903 62.300 0.016 0.000 1.081 46 V CB -0.461 31.373 31.823 0.018 0.000 0.751 46 V HN 0.629 nan 8.190 nan 0.000 0.484 47 H N 2.834 121.906 119.070 0.003 0.000 2.690 47 H HA 0.269 4.860 4.556 0.058 0.000 0.280 47 H C -1.531 173.811 175.328 0.023 0.000 1.138 47 H CA -1.976 54.084 56.048 0.021 0.000 1.241 47 H CB 1.673 31.459 29.762 0.041 0.000 1.394 47 H HN 0.074 nan 8.280 nan 0.000 0.489 48 P HA -0.274 nan 4.420 nan 0.000 0.216 48 P C 0.920 178.320 177.300 0.165 0.000 1.154 48 P CA 1.341 64.498 63.100 0.095 0.000 0.865 48 P CB 0.593 32.301 31.700 0.014 0.000 0.789 49 E N 0.365 120.734 120.200 0.283 0.000 2.150 49 E HA -0.069 4.311 4.350 0.050 0.000 0.193 49 E C 0.992 177.683 176.600 0.151 0.000 0.985 49 E CA 0.822 57.360 56.400 0.230 0.000 0.814 49 E CB -0.377 29.484 29.700 0.269 0.000 0.752 49 E HN 0.435 nan 8.360 nan 0.000 0.466 50 K N 2.445 122.926 120.400 0.135 0.000 2.502 50 K HA 0.072 4.422 4.320 0.050 0.000 0.244 50 K C 0.315 176.925 176.600 0.017 0.000 1.249 50 K CA -0.113 56.130 56.287 -0.073 0.000 1.193 50 K CB 0.020 32.316 32.500 -0.341 0.000 1.674 50 K HN 0.107 nan 8.250 nan 0.000 0.302 51 T N -2.628 111.933 114.554 0.012 0.000 2.810 51 T HA 0.251 4.631 4.350 0.050 0.000 0.277 51 T C 1.148 175.791 174.700 -0.096 0.000 0.973 51 T CA -0.780 61.319 62.100 -0.002 0.000 0.949 51 T CB 0.707 69.566 68.868 -0.014 0.000 1.075 51 T HN 0.268 nan 8.240 nan 0.000 0.537 52 L N 0.248 121.362 121.223 -0.181 0.000 2.592 52 L HA 0.340 4.710 4.340 0.050 0.000 0.227 52 L C 1.621 178.439 176.870 -0.087 0.000 1.127 52 L CA -0.432 54.282 54.840 -0.210 0.000 0.884 52 L CB -0.937 40.892 42.059 -0.383 0.000 1.065 52 L HN 0.808 nan 8.230 nan 0.000 0.457 53 A N 0.700 123.481 122.820 -0.065 0.000 2.565 53 A HA -0.028 4.322 4.320 0.050 0.000 0.237 53 A C 1.565 179.146 177.584 -0.004 0.000 1.053 53 A CA 0.061 52.099 52.037 0.001 0.000 0.755 53 A CB 0.110 19.107 19.000 -0.005 0.000 0.980 53 A HN 0.424 nan 8.150 nan 0.000 0.506 54 R N 2.206 122.713 120.500 0.011 0.000 2.112 54 R HA -0.257 4.113 4.340 0.050 0.000 0.242 54 R C 2.153 178.440 176.300 -0.022 0.000 1.137 54 R CA 2.297 58.391 56.100 -0.010 0.000 0.944 54 R CB -0.468 29.824 30.300 -0.014 0.000 0.857 54 R HN 0.873 nan 8.270 nan 0.000 0.435 55 A N 0.871 123.681 122.820 -0.017 0.000 1.940 55 A HA -0.155 4.195 4.320 0.050 0.000 0.219 55 A C 2.130 179.699 177.584 -0.025 0.000 1.176 55 A CA 1.331 53.357 52.037 -0.018 0.000 0.631 55 A CB -0.398 18.595 19.000 -0.012 0.000 0.814 55 A HN 0.269 nan 8.150 nan 0.000 0.446 56 R N 0.021 120.504 120.500 -0.029 0.000 2.057 56 R HA -0.114 4.256 4.340 0.050 0.000 0.229 56 R C 2.394 178.655 176.300 -0.065 0.000 1.136 56 R CA 1.705 57.781 56.100 -0.039 0.000 0.952 56 R CB -0.817 29.460 30.300 -0.037 0.000 0.848 56 R HN 0.839 nan 8.270 nan 0.000 0.430 57 R N 1.109 121.562 120.500 -0.079 0.000 2.081 57 R HA -0.059 4.311 4.340 0.050 0.000 0.235 57 R C 1.784 178.027 176.300 -0.095 0.000 1.131 57 R CA 1.535 57.565 56.100 -0.116 0.000 0.960 57 R CB -0.492 29.736 30.300 -0.120 0.000 0.856 57 R HN 0.272 nan 8.270 nan 0.000 0.436 58 E N 1.033 121.196 120.200 -0.062 0.000 2.150 58 E HA -0.101 4.279 4.350 0.050 0.000 0.193 58 E C 2.140 178.715 176.600 -0.041 0.000 0.985 58 E CA 0.950 57.321 56.400 -0.047 0.000 0.814 58 E CB -0.082 29.597 29.700 -0.034 0.000 0.752 58 E HN 0.555 nan 8.360 nan 0.000 0.466 59 A N 1.752 124.548 122.820 -0.040 0.000 2.019 59 A HA -0.138 4.212 4.320 0.050 0.000 0.219 59 A C 1.642 179.205 177.584 -0.035 0.000 1.164 59 A CA 1.052 53.071 52.037 -0.030 0.000 0.644 59 A CB -0.135 18.850 19.000 -0.025 0.000 0.805 59 A HN 0.117 nan 8.150 nan 0.000 0.449 60 N N -0.893 117.773 118.700 -0.056 0.000 2.268 60 N HA 0.194 4.964 4.740 0.050 0.000 0.204 60 N C 0.983 176.458 175.510 -0.058 0.000 1.124 60 N CA 0.863 53.876 53.050 -0.062 0.000 0.838 60 N CB 0.619 39.044 38.487 -0.102 0.000 0.994 60 N HN 0.596 nan 8.380 nan 0.000 0.489 61 G N 1.114 109.887 108.800 -0.046 0.000 2.159 61 G HA2 -0.259 3.731 3.960 0.050 0.000 0.256 61 G HA3 -0.259 3.731 3.960 0.050 0.000 0.256 61 G C 0.093 174.969 174.900 -0.040 0.000 0.977 61 G CA -0.248 44.834 45.100 -0.031 0.000 0.652 61 G HN 0.370 nan 8.290 nan 0.000 0.531 62 I N 0.737 121.259 120.570 -0.080 0.000 2.316 62 I HA 0.374 4.574 4.170 0.050 0.000 0.286 62 I C 1.283 177.363 176.117 -0.062 0.000 1.107 62 I CA -0.424 60.822 61.300 -0.089 0.000 1.219 62 I CB 0.905 38.785 38.000 -0.200 0.000 1.455 62 I HN 0.221 nan 8.210 nan 0.000 0.498 63 R N 2.800 123.279 120.500 -0.034 0.000 2.140 63 R HA 0.102 4.472 4.340 0.050 0.000 0.200 63 R C 0.999 177.287 176.300 -0.019 0.000 1.069 63 R CA 0.663 56.747 56.100 -0.027 0.000 1.088 63 R CB 0.415 30.702 30.300 -0.021 0.000 1.012 63 R HN 0.596 nan 8.270 nan 0.000 0.500 64 T N -1.998 112.551 114.554 -0.009 0.000 2.881 64 T HA 0.196 4.576 4.350 0.050 0.000 0.278 64 T C 1.411 176.113 174.700 0.003 0.000 0.982 64 T CA -0.703 61.394 62.100 -0.004 0.000 0.989 64 T CB 1.679 70.547 68.868 0.001 0.000 1.058 64 T HN -0.113 nan 8.240 nan 0.000 0.529 65 V N 1.497 121.413 119.914 0.004 0.000 2.332 65 V HA -0.154 3.996 4.120 0.050 0.000 0.248 65 V C 3.033 179.142 176.094 0.025 0.000 1.055 65 V CA 1.813 64.121 62.300 0.014 0.000 1.038 65 V CB -0.855 30.974 31.823 0.010 0.000 0.651 65 V HN 0.818 nan 8.190 nan 0.000 0.450 66 R N -0.303 120.210 120.500 0.022 0.000 2.148 66 R HA -0.136 4.234 4.340 0.050 0.000 0.227 66 R C 2.004 178.328 176.300 0.040 0.000 1.103 66 R CA 1.418 57.536 56.100 0.028 0.000 0.983 66 R CB -0.409 29.904 30.300 0.022 0.000 0.874 66 R HN 0.546 nan 8.270 nan 0.000 0.451 67 D N 0.234 120.656 120.400 0.036 0.000 2.117 67 D HA -0.111 4.559 4.640 0.050 0.000 0.197 67 D C 1.984 178.334 176.300 0.083 0.000 0.987 67 D CA 1.014 55.044 54.000 0.050 0.000 0.829 67 D CB -0.100 40.714 40.800 0.023 0.000 0.961 67 D HN -0.013 nan 8.370 nan 0.000 0.460 68 V N 1.503 121.456 119.914 0.064 0.000 2.295 68 V HA -0.220 3.930 4.120 0.050 0.000 0.246 68 V C 2.564 178.729 176.094 0.120 0.000 1.049 68 V CA 1.772 64.128 62.300 0.092 0.000 1.024 68 V CB -0.830 31.031 31.823 0.065 0.000 0.648 68 V HN 0.169 nan 8.190 nan 0.000 0.447 69 A N 0.025 122.892 122.820 0.077 0.000 1.908 69 A HA -0.146 4.204 4.320 0.050 0.000 0.218 69 A C 2.394 180.018 177.584 0.066 0.000 1.181 69 A CA 2.256 54.328 52.037 0.058 0.000 0.627 69 A CB -0.750 18.274 19.000 0.041 0.000 0.818 69 A HN 0.580 nan 8.150 nan 0.000 0.445 70 A N -1.795 121.072 122.820 0.078 0.000 1.929 70 A HA -0.034 4.316 4.320 0.050 0.000 0.216 70 A C 2.110 179.746 177.584 0.087 0.000 1.176 70 A CA 1.496 53.576 52.037 0.071 0.000 0.628 70 A CB -0.780 18.261 19.000 0.067 0.000 0.816 70 A HN 0.697 nan 8.150 nan 0.000 0.444 71 Y N 1.667 121.981 120.300 0.024 0.000 2.165 71 Y HA -0.248 4.304 4.550 0.005 0.000 0.286 71 Y C 2.036 177.970 175.900 0.057 0.000 1.155 71 Y CA 1.936 60.055 58.100 0.032 0.000 1.164 71 Y CB -0.337 38.135 38.460 0.020 0.000 0.978 71 Y HN 0.451 nan 8.280 nan 0.000 0.513 72 I N -1.608 118.974 120.570 0.021 0.000 2.700 72 I HA -0.169 4.031 4.170 0.050 0.000 0.261 72 I C 1.873 178.017 176.117 0.044 0.000 1.219 72 I CA 1.218 62.527 61.300 0.014 0.000 1.463 72 I CB -0.338 37.660 38.000 -0.003 0.000 1.092 72 I HN -0.018 nan 8.210 nan 0.000 0.452 73 R N 1.536 122.031 120.500 -0.008 0.000 2.153 73 R HA 0.143 4.513 4.340 0.050 0.000 0.218 73 R C 0.129 176.390 176.300 -0.065 0.000 1.072 73 R CA 0.736 56.834 56.100 -0.003 0.000 0.990 73 R CB -0.170 30.131 30.300 0.002 0.000 0.889 73 R HN 0.460 nan 8.270 nan 0.000 0.452 74 N N 0.482 119.094 118.700 -0.147 0.000 2.726 74 N HA 0.179 4.949 4.740 0.050 0.000 0.253 74 N C -2.732 172.572 175.510 -0.343 0.000 1.530 74 N CA -0.869 52.082 53.050 -0.165 0.000 0.772 74 N CB 2.057 40.490 38.487 -0.089 0.000 1.220 74 N HN 0.083 nan 8.380 nan 0.000 0.508 75 P HA 0.245 nan 4.420 nan 0.000 0.282 75 P C 0.585 177.765 177.300 -0.200 0.000 1.287 75 P CA -0.024 62.666 63.100 -0.683 0.000 0.792 75 P CB 1.064 32.498 31.700 -0.442 0.000 1.163 76 G N -0.040 108.775 108.800 0.025 0.000 2.616 76 G HA2 0.372 4.362 3.960 0.050 0.000 0.268 76 G HA3 0.372 4.362 3.960 0.050 0.000 0.268 76 G C -2.198 172.742 174.900 0.068 0.000 1.213 76 G CA -1.167 43.994 45.100 0.101 0.000 0.926 76 G HN 0.451 nan 8.290 nan 0.000 0.523 77 P HA 0.119 nan 4.420 nan 0.000 0.264 77 P C 0.843 178.184 177.300 0.068 0.000 1.183 77 P CA 1.283 64.415 63.100 0.054 0.000 0.763 77 P CB 0.966 32.701 31.700 0.058 0.000 0.807 78 G N 2.128 110.953 108.800 0.043 0.000 2.217 78 G HA2 -0.267 3.723 3.960 0.050 0.000 0.246 78 G HA3 -0.267 3.723 3.960 0.050 0.000 0.246 78 G C 0.016 174.941 174.900 0.042 0.000 0.990 78 G CA 0.235 45.360 45.100 0.042 0.000 0.627 78 G HN 0.654 nan 8.290 nan 0.000 0.522 79 M N 3.062 122.698 119.600 0.059 0.000 2.205 79 M HA 0.546 5.056 4.480 0.050 0.000 0.344 79 M C -2.141 174.170 176.300 0.018 0.000 1.085 79 M CA -2.242 53.109 55.300 0.085 0.000 1.001 79 M CB 1.680 34.385 32.600 0.175 0.000 1.626 79 M HN 0.036 nan 8.290 nan 0.000 0.442 80 P HA 0.199 nan 4.420 nan 0.000 0.271 80 P C -1.176 175.953 177.300 -0.284 0.000 1.216 80 P CA -0.279 62.705 63.100 -0.194 0.000 0.776 80 P CB 0.716 32.240 31.700 -0.293 0.000 0.881 81 A N 3.411 126.084 122.820 -0.245 0.000 2.401 81 A HA 0.388 4.738 4.320 0.050 0.000 0.259 81 A C -0.458 176.935 177.584 -0.318 0.000 1.103 81 A CA -0.284 51.649 52.037 -0.173 0.000 0.789 81 A CB -0.525 18.407 19.000 -0.114 0.000 1.035 81 A HN 0.459 nan 8.150 nan 0.000 0.491 82 F N 2.349 122.250 119.950 -0.081 0.000 2.293 82 F HA 0.445 5.003 4.527 0.050 0.000 0.370 82 F C 1.254 177.008 175.800 -0.076 0.000 1.090 82 F CA -0.138 57.810 58.000 -0.088 0.000 1.133 82 F CB 1.265 40.203 39.000 -0.102 0.000 1.360 82 F HN 0.729 nan 8.300 nan 0.000 0.489 83 G N 1.876 110.694 108.800 0.030 0.000 2.634 83 G HA2 0.140 4.130 3.960 0.050 0.000 0.255 83 G HA3 0.140 4.130 3.960 0.050 0.000 0.255 83 G C 0.618 175.534 174.900 0.028 0.000 1.205 83 G CA -0.347 44.762 45.100 0.015 0.000 0.884 83 G HN 0.635 nan 8.290 nan 0.000 0.549 84 E N 0.276 120.486 120.200 0.016 0.000 2.204 84 E HA -0.063 4.317 4.350 0.050 0.000 0.195 84 E C 2.618 179.224 176.600 0.011 0.000 0.990 84 E CA 1.396 57.805 56.400 0.015 0.000 0.821 84 E CB -0.067 29.640 29.700 0.011 0.000 0.750 84 E HN 0.483 nan 8.360 nan 0.000 0.477 85 A N 0.384 123.208 122.820 0.006 0.000 1.929 85 A HA -0.095 4.255 4.320 0.050 0.000 0.216 85 A C 2.095 179.684 177.584 0.008 0.000 1.176 85 A CA 1.264 53.304 52.037 0.005 0.000 0.628 85 A CB -0.337 18.662 19.000 -0.001 0.000 0.816 85 A HN 0.291 nan 8.150 nan 0.000 0.444 86 M N -1.059 118.545 119.600 0.007 0.000 2.160 86 M HA 0.130 4.640 4.480 0.050 0.000 0.264 86 M C -0.613 175.691 176.300 0.006 0.000 1.073 86 M CA 1.436 56.741 55.300 0.008 0.000 1.142 86 M CB 0.260 32.858 32.600 -0.003 0.000 1.358 86 M HN 0.138 nan 8.290 nan 0.000 0.422 87 I N 1.854 122.430 120.570 0.009 0.000 2.495 87 I HA 0.395 4.595 4.170 0.050 0.000 0.277 87 I C -2.468 173.653 176.117 0.006 0.000 1.045 87 I CA -2.613 58.680 61.300 -0.013 0.000 1.135 87 I CB 0.434 38.406 38.000 -0.047 0.000 1.241 87 I HN -0.028 nan 8.210 nan 0.000 0.469 88 P HA 0.138 nan 4.420 nan 0.000 0.269 88 P C -1.797 175.511 177.300 0.013 0.000 1.217 88 P CA -0.730 62.378 63.100 0.013 0.000 0.783 88 P CB 0.211 31.921 31.700 0.016 0.000 0.898 89 P HA -0.308 nan 4.420 nan 0.000 0.217 89 P C 1.256 178.566 177.300 0.016 0.000 1.158 89 P CA 2.466 65.575 63.100 0.015 0.000 0.887 89 P CB -0.411 31.297 31.700 0.014 0.000 0.792 90 A N -0.527 122.303 122.820 0.016 0.000 1.908 90 A HA -0.237 4.113 4.320 0.050 0.000 0.218 90 A C 1.987 179.583 177.584 0.020 0.000 1.181 90 A CA 2.244 54.291 52.037 0.017 0.000 0.627 90 A CB -1.386 17.624 19.000 0.016 0.000 0.818 90 A HN 0.121 nan 8.150 nan 0.000 0.445 91 D N -0.230 120.182 120.400 0.020 0.000 2.183 91 D HA 0.058 4.729 4.640 0.050 0.000 0.203 91 D C 2.209 178.520 176.300 0.019 0.000 0.969 91 D CA 1.279 55.294 54.000 0.024 0.000 0.842 91 D CB -0.384 40.432 40.800 0.027 0.000 0.957 91 D HN 0.412 nan 8.370 nan 0.000 0.484 92 A N 0.630 123.456 122.820 0.009 0.000 1.933 92 A HA -0.110 4.240 4.320 0.050 0.000 0.218 92 A C 2.317 179.916 177.584 0.025 0.000 1.175 92 A CA 0.852 52.892 52.037 0.004 0.000 0.628 92 A CB -0.694 18.310 19.000 0.006 0.000 0.814 92 A HN 0.204 nan 8.150 nan 0.000 0.444 93 L N -0.888 120.351 121.223 0.027 0.000 2.093 93 L HA -0.174 4.197 4.340 0.050 0.000 0.208 93 L C 2.552 179.447 176.870 0.041 0.000 1.085 93 L CA 1.520 56.379 54.840 0.032 0.000 0.755 93 L CB -0.406 41.668 42.059 0.024 0.000 0.904 93 L HN 0.349 nan 8.230 nan 0.000 0.435 94 K N 0.262 120.688 120.400 0.042 0.000 2.057 94 K HA -0.147 4.203 4.320 0.050 0.000 0.207 94 K C 2.061 178.715 176.600 0.089 0.000 1.049 94 K CA 1.303 57.622 56.287 0.053 0.000 0.931 94 K CB -0.164 32.360 32.500 0.041 0.000 0.714 94 K HN 0.248 nan 8.250 nan 0.000 0.440 95 I N 0.499 121.125 120.570 0.093 0.000 2.226 95 I HA -0.205 3.995 4.170 0.050 0.000 0.245 95 I C 2.493 178.716 176.117 0.175 0.000 1.100 95 I CA 1.385 62.781 61.300 0.160 0.000 1.374 95 I CB -0.628 37.441 38.000 0.115 0.000 1.057 95 I HN 0.297 nan 8.210 nan 0.000 0.413 96 G N 0.325 109.187 108.800 0.105 0.000 2.418 96 G HA2 -0.226 3.764 3.960 0.050 0.000 0.217 96 G HA3 -0.226 3.764 3.960 0.050 0.000 0.217 96 G C 1.503 176.434 174.900 0.052 0.000 1.158 96 G CA 0.582 45.729 45.100 0.078 0.000 0.771 96 G HN 0.420 nan 8.290 nan 0.000 0.545 97 E N -0.779 119.453 120.200 0.053 0.000 2.110 97 E HA -0.157 4.223 4.350 0.050 0.000 0.193 97 E C 2.079 178.683 176.600 0.006 0.000 0.988 97 E CA 0.993 57.407 56.400 0.023 0.000 0.804 97 E CB -0.235 29.484 29.700 0.032 0.000 0.745 97 E HN 0.594 nan 8.360 nan 0.000 0.458 98 Y N 1.096 121.345 120.300 -0.084 0.000 2.220 98 Y HA -0.194 4.384 4.550 0.046 0.000 0.291 98 Y C 2.131 177.854 175.900 -0.294 0.000 1.129 98 Y CA 0.964 58.960 58.100 -0.172 0.000 1.161 98 Y CB -0.219 38.165 38.460 -0.127 0.000 0.997 98 Y HN -0.201 nan 8.280 nan 0.000 0.522 99 V N 0.232 120.068 119.914 -0.130 0.000 2.295 99 V HA -0.327 3.823 4.120 0.050 0.000 0.246 99 V C 2.597 178.562 176.094 -0.215 0.000 1.049 99 V CA 2.077 64.286 62.300 -0.152 0.000 1.024 99 V CB -1.150 30.756 31.823 0.138 0.000 0.648 99 V HN 0.533 nan 8.190 nan 0.000 0.447 100 V N -0.842 118.988 119.914 -0.139 0.000 2.490 100 V HA -0.105 4.045 4.120 0.050 0.000 0.250 100 V C 2.318 178.287 176.094 -0.208 0.000 1.061 100 V CA 1.997 64.222 62.300 -0.125 0.000 1.064 100 V CB -1.176 30.603 31.823 -0.074 0.000 0.670 100 V HN 0.392 nan 8.190 nan 0.000 0.461 101 A N 0.064 122.706 122.820 -0.296 0.000 2.021 101 A HA 0.074 4.425 4.320 0.050 0.000 0.216 101 A C 2.306 179.601 177.584 -0.481 0.000 1.163 101 A CA 1.486 53.333 52.037 -0.317 0.000 0.676 101 A CB -0.425 18.419 19.000 -0.260 0.000 0.818 101 A HN 0.578 nan 8.150 nan 0.000 0.453 102 S N -0.905 114.284 115.700 -0.852 0.000 2.486 102 S HA 0.236 4.736 4.470 0.050 0.000 0.220 102 S C -0.352 173.605 174.600 -1.072 0.000 1.011 102 S CA 0.159 57.639 58.200 -1.201 0.000 0.921 102 S CB -0.078 61.828 63.200 -2.156 0.000 0.785 102 S HN 0.420 nan 8.310 nan 0.000 0.517 103 F N 2.987 122.769 119.950 -0.280 0.000 2.451 103 F HA 0.448 5.000 4.527 0.041 0.000 0.367 103 F C -2.277 173.444 175.800 -0.130 0.000 1.100 103 F CA -3.382 54.506 58.000 -0.186 0.000 1.171 103 F CB 0.411 39.303 39.000 -0.182 0.000 1.405 103 F HN -0.059 nan 8.300 nan 0.000 0.482 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 104 P CB 0.000 31.686 31.700 -0.024 0.000 0.726