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 3d0w_1_B DATA FIRST_RESID 19 DATA SEQUENCE GTIKEDILKD FEEFKGYLKK QVNRGKKLGL DDGKLVKSAA ILGDYLAKHE DATA SEQUENCE EPQNGEEXLL QELWSVADED EKEHLAQLLV KLVDKQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 19 G C 0.000 174.895 174.900 -0.008 0.000 0.946 19 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 20 T N -0.466 114.084 114.554 -0.007 0.000 2.940 20 T HA 0.799 5.149 4.350 0.001 0.000 0.288 20 T C -1.015 173.679 174.700 -0.009 0.000 1.045 20 T CA -0.652 61.444 62.100 -0.006 0.000 1.018 20 T CB 2.582 71.450 68.868 -0.001 0.000 1.151 20 T HN 0.239 nan 8.240 nan 0.000 0.529 21 I N 0.645 121.211 120.570 -0.007 0.000 2.608 21 I HA 0.414 4.584 4.170 0.001 0.000 0.295 21 I C 0.277 176.395 176.117 0.003 0.000 1.049 21 I CA -0.924 60.371 61.300 -0.008 0.000 1.063 21 I CB 2.022 40.012 38.000 -0.018 0.000 1.248 21 I HN 0.659 nan 8.210 nan 0.000 0.424 22 K N 3.224 123.626 120.400 0.004 0.000 2.494 22 K HA -0.057 4.263 4.320 0.001 0.000 0.273 22 K C 1.079 177.691 176.600 0.019 0.000 0.970 22 K CA 0.238 56.531 56.287 0.010 0.000 0.963 22 K CB 0.667 33.173 32.500 0.009 0.000 0.913 22 K HN 0.684 nan 8.250 nan 0.000 0.502 23 E N 1.832 122.044 120.200 0.020 0.000 2.051 23 E HA -0.241 4.110 4.350 0.001 0.000 0.192 23 E C 1.118 177.739 176.600 0.035 0.000 0.991 23 E CA 2.094 58.510 56.400 0.027 0.000 0.799 23 E CB 0.101 29.814 29.700 0.022 0.000 0.748 23 E HN 0.682 nan 8.360 nan 0.000 0.449 24 D N 0.133 120.551 120.400 0.030 0.000 2.219 24 D HA -0.175 4.465 4.640 0.001 0.000 0.205 24 D C 1.803 178.130 176.300 0.046 0.000 0.970 24 D CA 0.705 54.725 54.000 0.033 0.000 0.851 24 D CB -0.094 40.720 40.800 0.023 0.000 0.943 24 D HN 0.214 nan 8.370 nan 0.000 0.488 25 I N 0.522 121.118 120.570 0.044 0.000 2.233 25 I HA -0.119 4.051 4.170 0.001 0.000 0.243 25 I C 2.486 178.664 176.117 0.101 0.000 1.093 25 I CA 0.720 62.052 61.300 0.054 0.000 1.380 25 I CB -0.931 37.084 38.000 0.025 0.000 1.067 25 I HN 0.150 nan 8.210 nan 0.000 0.413 26 L N 0.458 121.736 121.223 0.092 0.000 2.017 26 L HA -0.219 4.122 4.340 0.001 0.000 0.208 26 L C 2.618 179.589 176.870 0.169 0.000 1.073 26 L CA 1.481 56.404 54.840 0.139 0.000 0.745 26 L CB -0.688 41.426 42.059 0.093 0.000 0.894 26 L HN 0.191 nan 8.230 nan 0.000 0.432 27 K N 0.101 120.565 120.400 0.108 0.000 2.044 27 K HA -0.219 4.102 4.320 0.001 0.000 0.210 27 K C 1.758 178.417 176.600 0.099 0.000 1.049 27 K CA 2.007 58.347 56.287 0.088 0.000 0.927 27 K CB -0.252 32.282 32.500 0.057 0.000 0.713 27 K HN 0.237 nan 8.250 nan 0.000 0.443 28 D N 0.055 120.520 120.400 0.107 0.000 2.117 28 D HA -0.162 4.479 4.640 0.001 0.000 0.197 28 D C 1.555 177.957 176.300 0.170 0.000 0.987 28 D CA 0.861 54.927 54.000 0.110 0.000 0.829 28 D CB -0.180 40.672 40.800 0.087 0.000 0.961 28 D HN 0.087 nan 8.370 nan 0.000 0.460 29 F N 1.653 121.657 119.950 0.089 0.000 2.134 29 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 29 F C 2.078 177.999 175.800 0.201 0.000 1.097 29 F CA 1.149 59.240 58.000 0.151 0.000 1.264 29 F CB 0.038 39.098 39.000 0.101 0.000 1.001 29 F HN -0.193 nan 8.300 nan 0.000 0.479 30 E N 0.757 120.979 120.200 0.037 0.000 2.051 30 E HA -0.218 4.132 4.350 0.001 0.000 0.192 30 E C 2.146 178.688 176.600 -0.096 0.000 0.991 30 E CA 1.684 58.044 56.400 -0.066 0.000 0.799 30 E CB -0.513 29.214 29.700 0.045 0.000 0.748 30 E HN 0.615 nan 8.360 nan 0.000 0.449 31 E N -0.024 120.170 120.200 -0.011 0.000 2.058 31 E HA -0.186 4.165 4.350 0.001 0.000 0.194 31 E C 1.977 178.582 176.600 0.008 0.000 0.997 31 E CA 0.946 57.349 56.400 0.005 0.000 0.801 31 E CB -0.331 29.389 29.700 0.035 0.000 0.746 31 E HN 0.174 nan 8.360 nan 0.000 0.450 32 F N 2.349 122.218 119.950 -0.134 0.000 2.069 32 F HA -0.226 4.301 4.527 0.000 0.000 0.298 32 F C 2.276 177.968 175.800 -0.179 0.000 1.113 32 F CA 1.800 59.728 58.000 -0.120 0.000 1.214 32 F CB -0.135 38.783 39.000 -0.137 0.000 0.978 32 F HN -0.229 nan 8.300 nan 0.000 0.474 33 K N 0.001 120.070 120.400 -0.551 0.000 2.057 33 K HA -0.122 4.198 4.320 0.001 0.000 0.207 33 K C 2.336 178.705 176.600 -0.386 0.000 1.049 33 K CA 1.446 57.372 56.287 -0.601 0.000 0.931 33 K CB -0.917 31.238 32.500 -0.575 0.000 0.714 33 K HN 0.450 nan 8.250 nan 0.000 0.440 34 G N -0.005 108.645 108.800 -0.249 0.000 2.418 34 G HA2 -0.300 3.660 3.960 0.001 0.000 0.217 34 G HA3 -0.300 3.660 3.960 0.001 0.000 0.217 34 G C 1.376 176.178 174.900 -0.165 0.000 1.158 34 G CA 0.857 45.859 45.100 -0.163 0.000 0.771 34 G HN 0.461 nan 8.290 nan 0.000 0.545 35 Y N 1.117 121.254 120.300 -0.273 0.000 2.293 35 Y HA 0.068 4.618 4.550 0.001 0.000 0.291 35 Y C 2.436 178.104 175.900 -0.387 0.000 1.137 35 Y CA 0.956 58.892 58.100 -0.274 0.000 1.202 35 Y CB -0.083 38.247 38.460 -0.216 0.000 0.990 35 Y HN 0.112 nan 8.280 nan 0.000 0.537 36 L N -0.020 120.870 121.223 -0.556 0.000 2.072 36 L HA -0.174 4.166 4.340 0.001 0.000 0.205 36 L C 2.524 179.093 176.870 -0.501 0.000 1.079 36 L CA 1.641 56.094 54.840 -0.645 0.000 0.752 36 L CB -0.542 41.170 42.059 -0.579 0.000 0.906 36 L HN 0.082 nan 8.230 nan 0.000 0.436 37 K N 0.684 120.862 120.400 -0.370 0.000 2.147 37 K HA -0.177 4.144 4.320 0.001 0.000 0.205 37 K C 2.058 178.495 176.600 -0.271 0.000 1.049 37 K CA 1.268 57.395 56.287 -0.266 0.000 0.936 37 K CB 0.144 32.527 32.500 -0.195 0.000 0.722 37 K HN 0.198 nan 8.250 nan 0.000 0.446 38 K N -0.067 120.139 120.400 -0.324 0.000 2.155 38 K HA -0.093 4.228 4.320 0.001 0.000 0.203 38 K C 2.171 178.554 176.600 -0.361 0.000 1.052 38 K CA 0.811 56.921 56.287 -0.294 0.000 0.948 38 K CB 0.103 32.442 32.500 -0.268 0.000 0.728 38 K HN 0.186 nan 8.250 nan 0.000 0.448 39 Q N 0.465 119.943 119.800 -0.537 0.000 2.119 39 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 39 Q C 2.281 178.083 176.000 -0.330 0.000 0.972 39 Q CA 1.081 56.563 55.803 -0.535 0.000 0.847 39 Q CB -0.183 28.054 28.738 -0.834 0.000 0.903 39 Q HN 0.138 nan 8.270 nan 0.000 0.433 40 V N 1.706 121.446 119.914 -0.289 0.000 2.358 40 V HA -0.249 3.871 4.120 0.001 0.000 0.246 40 V C 1.861 177.866 176.094 -0.148 0.000 1.047 40 V CA 1.687 63.875 62.300 -0.187 0.000 1.035 40 V CB -0.758 30.969 31.823 -0.160 0.000 0.658 40 V HN 0.408 nan 8.190 nan 0.000 0.452 41 N N -0.130 118.475 118.700 -0.158 0.000 2.036 41 N HA -0.207 4.534 4.740 0.001 0.000 0.195 41 N C 2.087 177.532 175.510 -0.108 0.000 1.037 41 N CA 1.303 54.281 53.050 -0.120 0.000 0.855 41 N CB -0.192 38.222 38.487 -0.122 0.000 1.033 41 N HN 0.336 nan 8.380 nan 0.000 0.423 42 R N 0.486 120.907 120.500 -0.131 0.000 2.115 42 R HA -0.132 4.209 4.340 0.001 0.000 0.239 42 R C 2.405 178.654 176.300 -0.084 0.000 1.133 42 R CA 1.700 57.736 56.100 -0.108 0.000 0.935 42 R CB -1.243 28.978 30.300 -0.132 0.000 0.853 42 R HN 0.349 nan 8.270 nan 0.000 0.433 43 G N 1.654 110.398 108.800 -0.093 0.000 2.422 43 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 43 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 43 G C 1.478 176.346 174.900 -0.052 0.000 1.146 43 G CA 0.412 45.472 45.100 -0.066 0.000 0.769 43 G HN 0.184 nan 8.290 nan 0.000 0.547 44 K N 0.579 120.944 120.400 -0.059 0.000 2.057 44 K HA -0.029 4.291 4.320 0.001 0.000 0.207 44 K C 2.534 179.111 176.600 -0.039 0.000 1.049 44 K CA 0.814 57.073 56.287 -0.046 0.000 0.931 44 K CB -0.237 32.232 32.500 -0.051 0.000 0.714 44 K HN 0.146 nan 8.250 nan 0.000 0.440 45 K N 0.977 121.351 120.400 -0.043 0.000 2.025 45 K HA -0.101 4.219 4.320 0.001 0.000 0.207 45 K C 2.235 178.818 176.600 -0.029 0.000 1.049 45 K CA 0.597 56.863 56.287 -0.035 0.000 0.933 45 K CB -0.685 31.792 32.500 -0.039 0.000 0.714 45 K HN 0.033 nan 8.250 nan 0.000 0.438 46 L N 0.955 122.160 121.223 -0.031 0.000 1.990 46 L HA -0.160 4.180 4.340 0.001 0.000 0.213 46 L C 2.212 179.071 176.870 -0.019 0.000 1.072 46 L CA 2.386 57.211 54.840 -0.024 0.000 0.755 46 L CB -1.135 40.909 42.059 -0.025 0.000 0.889 46 L HN 0.293 nan 8.230 nan 0.000 0.432 47 G N -0.891 107.897 108.800 -0.020 0.000 2.418 47 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 47 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 47 G C 1.578 176.469 174.900 -0.014 0.000 1.158 47 G CA 0.928 46.019 45.100 -0.015 0.000 0.771 47 G HN 0.411 nan 8.290 nan 0.000 0.545 48 L N 1.054 122.267 121.223 -0.017 0.000 2.012 48 L HA -0.047 4.294 4.340 0.001 0.000 0.210 48 L C 2.047 178.909 176.870 -0.013 0.000 1.073 48 L CA 2.281 57.112 54.840 -0.016 0.000 0.748 48 L CB -0.542 41.506 42.059 -0.019 0.000 0.891 48 L HN 0.096 nan 8.230 nan 0.000 0.431 49 D N -0.316 120.076 120.400 -0.014 0.000 2.144 49 D HA -0.149 4.491 4.640 0.001 0.000 0.200 49 D C 1.347 177.641 176.300 -0.009 0.000 0.978 49 D CA 1.445 55.438 54.000 -0.012 0.000 0.833 49 D CB -0.224 40.569 40.800 -0.013 0.000 0.961 49 D HN 0.482 nan 8.370 nan 0.000 0.470 50 D N -0.661 119.734 120.400 -0.009 0.000 2.336 50 D HA 0.229 4.870 4.640 0.001 0.000 0.229 50 D C 1.036 177.333 176.300 -0.006 0.000 1.061 50 D CA 0.426 54.422 54.000 -0.007 0.000 0.875 50 D CB 0.069 40.866 40.800 -0.006 0.000 0.904 50 D HN 0.165 nan 8.370 nan 0.000 0.525 51 G N 0.946 109.742 108.800 -0.007 0.000 2.295 51 G HA2 -0.334 3.626 3.960 0.001 0.000 0.287 51 G HA3 -0.334 3.626 3.960 0.001 0.000 0.287 51 G C -0.043 174.854 174.900 -0.005 0.000 1.055 51 G CA 0.154 45.250 45.100 -0.006 0.000 0.922 51 G HN 0.331 nan 8.290 nan 0.000 0.503 52 K N -0.953 119.443 120.400 -0.006 0.000 2.469 52 K HA 0.678 4.998 4.320 0.001 0.000 0.254 52 K C 0.040 176.636 176.600 -0.006 0.000 0.939 52 K CA -1.023 55.261 56.287 -0.005 0.000 0.812 52 K CB 1.987 34.485 32.500 -0.003 0.000 1.301 52 K HN 0.103 nan 8.250 nan 0.000 0.433 53 L N 2.243 123.463 121.223 -0.004 0.000 2.292 53 L HA 0.494 4.835 4.340 0.001 0.000 0.284 53 L C -0.686 176.182 176.870 -0.004 0.000 1.065 53 L CA -1.049 53.788 54.840 -0.005 0.000 0.806 53 L CB 1.254 43.311 42.059 -0.004 0.000 1.175 53 L HN 0.246 nan 8.230 nan 0.000 0.431 54 V N 3.328 123.238 119.914 -0.007 0.000 2.525 54 V HA 0.281 4.402 4.120 0.001 0.000 0.299 54 V C -0.019 176.072 176.094 -0.006 0.000 1.034 54 V CA -1.042 61.255 62.300 -0.005 0.000 0.863 54 V CB 1.768 33.585 31.823 -0.010 0.000 0.999 54 V HN 0.653 nan 8.190 nan 0.000 0.423 55 K N 2.130 122.532 120.400 0.002 0.000 2.382 55 K HA 0.215 4.535 4.320 0.001 0.000 0.275 55 K C 1.143 177.743 176.600 -0.000 0.000 1.009 55 K CA -0.120 56.170 56.287 0.004 0.000 0.970 55 K CB 0.815 33.324 32.500 0.016 0.000 0.934 55 K HN 0.715 nan 8.250 nan 0.000 0.479 56 S N 1.808 117.503 115.700 -0.008 0.000 2.400 56 S HA -0.227 4.243 4.470 0.001 0.000 0.232 56 S C 1.884 176.483 174.600 -0.003 0.000 1.025 56 S CA 1.474 59.662 58.200 -0.020 0.000 0.993 56 S CB -0.139 63.045 63.200 -0.027 0.000 0.808 56 S HN 0.771 nan 8.310 nan 0.000 0.478 57 A N 1.403 124.238 122.820 0.025 0.000 1.930 57 A HA 0.209 4.530 4.320 0.001 0.000 0.217 57 A C 2.338 179.965 177.584 0.072 0.000 1.175 57 A CA 1.497 53.570 52.037 0.059 0.000 0.627 57 A CB -0.917 18.131 19.000 0.080 0.000 0.815 57 A HN 0.514 nan 8.150 nan 0.000 0.443 58 A N 0.113 122.966 122.820 0.054 0.000 1.898 58 A HA -0.003 4.318 4.320 0.001 0.000 0.216 58 A C 2.007 179.616 177.584 0.041 0.000 1.181 58 A CA 1.446 53.518 52.037 0.059 0.000 0.620 58 A CB -0.441 18.583 19.000 0.041 0.000 0.819 58 A HN 0.392 nan 8.150 nan 0.000 0.442 59 I N 0.204 120.781 120.570 0.011 0.000 2.113 59 I HA -0.236 3.934 4.170 0.001 0.000 0.238 59 I C 2.478 178.590 176.117 -0.007 0.000 1.070 59 I CA 1.365 62.656 61.300 -0.014 0.000 1.332 59 I CB -1.492 36.476 38.000 -0.053 0.000 1.044 59 I HN 0.284 nan 8.210 nan 0.000 0.402 60 L N 0.459 121.672 121.223 -0.016 0.000 2.191 60 L HA -0.128 4.212 4.340 0.001 0.000 0.212 60 L C 2.622 179.470 176.870 -0.036 0.000 1.103 60 L CA 1.250 56.090 54.840 0.001 0.000 0.769 60 L CB -1.063 40.986 42.059 -0.016 0.000 0.908 60 L HN 0.321 nan 8.230 nan 0.000 0.438 61 G N -0.270 108.533 108.800 0.004 0.000 2.404 61 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 61 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 61 G C 1.147 176.044 174.900 -0.005 0.000 1.174 61 G CA 0.643 45.767 45.100 0.040 0.000 0.780 61 G HN 0.280 nan 8.290 nan 0.000 0.537 62 D N -0.436 119.981 120.400 0.029 0.000 2.144 62 D HA -0.127 4.513 4.640 0.001 0.000 0.199 62 D C 1.935 178.219 176.300 -0.028 0.000 0.984 62 D CA 0.855 54.864 54.000 0.016 0.000 0.834 62 D CB -0.312 40.504 40.800 0.027 0.000 0.955 62 D HN 0.377 nan 8.370 nan 0.000 0.465 63 Y N 1.723 121.926 120.300 -0.162 0.000 2.114 63 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 63 Y C 2.143 177.884 175.900 -0.265 0.000 1.143 63 Y CA 1.317 59.307 58.100 -0.183 0.000 1.135 63 Y CB -0.652 37.695 38.460 -0.188 0.000 0.980 63 Y HN -0.100 nan 8.280 nan 0.000 0.499 64 L N 0.106 120.900 121.223 -0.714 0.000 2.191 64 L HA -0.149 4.192 4.340 0.001 0.000 0.212 64 L C 2.558 178.919 176.870 -0.849 0.000 1.103 64 L CA 0.983 55.188 54.840 -1.058 0.000 0.769 64 L CB -0.910 40.133 42.059 -1.693 0.000 0.908 64 L HN 0.366 nan 8.230 nan 0.000 0.438 65 A N -0.779 121.738 122.820 -0.505 0.000 2.239 65 A HA -0.080 4.241 4.320 0.001 0.000 0.209 65 A C 2.002 179.278 177.584 -0.513 0.000 1.171 65 A CA 0.856 52.688 52.037 -0.341 0.000 0.768 65 A CB -0.178 18.803 19.000 -0.031 0.000 0.790 65 A HN 0.148 nan 8.150 nan 0.000 0.478 66 K N -0.593 119.538 120.400 -0.449 0.000 2.400 66 K HA 0.022 4.343 4.320 0.001 0.000 0.194 66 K C -0.261 176.229 176.600 -0.184 0.000 1.033 66 K CA 0.141 56.276 56.287 -0.253 0.000 1.021 66 K CB -0.165 32.252 32.500 -0.139 0.000 0.808 66 K HN 0.628 nan 8.250 nan 0.000 0.505 67 H N 0.923 119.917 119.070 -0.126 0.000 2.626 67 H HA -0.154 4.403 4.556 0.001 0.000 0.317 67 H C -0.459 174.825 175.328 -0.074 0.000 1.140 67 H CA 0.589 56.587 56.048 -0.084 0.000 1.134 67 H CB -2.162 27.591 29.762 -0.015 0.000 1.486 67 H HN 0.374 nan 8.280 nan 0.000 0.417 68 E N 0.905 121.079 120.200 -0.044 0.000 2.390 68 E HA 0.088 4.438 4.350 0.001 0.000 0.261 68 E C 0.780 177.384 176.600 0.007 0.000 1.076 68 E CA -0.393 56.004 56.400 -0.005 0.000 0.905 68 E CB 1.014 30.717 29.700 0.005 0.000 0.984 68 E HN 0.354 nan 8.360 nan 0.000 0.427 69 E N 3.855 124.064 120.200 0.015 0.000 2.493 69 E HA 0.001 4.351 4.350 0.001 0.000 0.255 69 E C -1.978 174.625 176.600 0.005 0.000 0.999 69 E CA -1.465 54.941 56.400 0.010 0.000 0.934 69 E CB 0.395 30.099 29.700 0.006 0.000 0.940 69 E HN 0.133 nan 8.360 nan 0.000 0.473 70 P HA -0.025 nan 4.420 nan 0.000 0.271 70 P C -0.494 176.807 177.300 0.000 0.000 1.216 70 P CA 0.104 63.211 63.100 0.012 0.000 0.771 70 P CB 0.983 32.690 31.700 0.012 0.000 0.864 71 Q N 1.515 121.314 119.800 -0.001 0.000 2.247 71 Q HA 0.136 4.476 4.340 0.001 0.000 0.211 71 Q C 0.030 176.026 176.000 -0.006 0.000 0.861 71 Q CA 0.283 56.078 55.803 -0.012 0.000 0.949 71 Q CB 0.177 28.894 28.738 -0.034 0.000 1.115 71 Q HN 0.684 nan 8.270 nan 0.000 0.507 72 N N -3.326 115.370 118.700 -0.006 0.000 3.185 72 N HA 0.185 4.926 4.740 0.001 0.000 0.238 72 N C 0.652 176.136 175.510 -0.043 0.000 1.451 72 N CA -0.149 52.890 53.050 -0.017 0.000 0.888 72 N CB -0.056 38.427 38.487 -0.007 0.000 1.413 72 N HN -0.147 nan 8.380 nan 0.000 0.511 73 G N -0.356 108.415 108.800 -0.049 0.000 2.450 73 G HA2 -0.278 3.683 3.960 0.001 0.000 0.220 73 G HA3 -0.278 3.683 3.960 0.001 0.000 0.220 73 G C 0.799 175.628 174.900 -0.119 0.000 1.130 73 G CA 1.167 46.231 45.100 -0.061 0.000 0.760 73 G HN 0.677 nan 8.290 nan 0.000 0.557 74 E N 0.765 120.831 120.200 -0.222 0.000 2.023 74 E HA -0.003 4.348 4.350 0.001 0.000 0.196 74 E C 1.610 177.985 176.600 -0.375 0.000 1.003 74 E CA 0.742 56.849 56.400 -0.488 0.000 0.809 74 E CB -0.075 28.927 29.700 -1.163 0.000 0.755 74 E HN 0.617 nan 8.360 nan 0.000 0.449 78 L N 0.687 121.945 121.223 0.058 0.000 2.012 78 L HA -0.233 4.108 4.340 0.001 0.000 0.210 78 L C 2.444 179.403 176.870 0.148 0.000 1.073 78 L CA 2.397 57.310 54.840 0.122 0.000 0.748 78 L CB -0.182 41.961 42.059 0.140 0.000 0.891 78 L HN 0.620 nan 8.230 nan 0.000 0.431 79 Q N -0.402 119.459 119.800 0.101 0.000 2.096 79 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 79 Q C 1.975 178.080 176.000 0.175 0.000 0.982 79 Q CA 1.542 57.424 55.803 0.132 0.000 0.850 79 Q CB 0.097 28.885 28.738 0.083 0.000 0.901 79 Q HN 0.423 nan 8.270 nan 0.000 0.422 80 E N 0.508 120.778 120.200 0.117 0.000 2.072 80 E HA -0.132 4.219 4.350 0.001 0.000 0.191 80 E C 2.176 178.847 176.600 0.118 0.000 0.985 80 E CA 0.775 57.233 56.400 0.097 0.000 0.801 80 E CB -0.181 29.554 29.700 0.058 0.000 0.750 80 E HN 0.440 nan 8.360 nan 0.000 0.452 81 L N -0.269 121.040 121.223 0.144 0.000 2.056 81 L HA -0.117 4.223 4.340 0.001 0.000 0.207 81 L C 2.544 179.531 176.870 0.195 0.000 1.078 81 L CA 1.014 55.943 54.840 0.147 0.000 0.749 81 L CB -0.430 41.728 42.059 0.165 0.000 0.901 81 L HN 0.288 nan 8.230 nan 0.000 0.433 82 W N 1.082 122.409 121.300 0.044 0.000 2.342 82 W HA -0.250 4.410 4.660 0.000 0.000 0.297 82 W C 2.699 179.248 176.519 0.050 0.000 1.213 82 W CA 1.859 59.233 57.345 0.047 0.000 1.251 82 W CB -0.013 29.479 29.460 0.053 0.000 1.136 82 W HN 0.365 nan 8.180 nan 0.000 0.526 83 S N -0.059 115.759 115.700 0.197 0.000 2.515 83 S HA -0.149 4.322 4.470 0.001 0.000 0.231 83 S C 1.296 175.896 174.600 -0.000 0.000 0.987 83 S CA 1.190 59.442 58.200 0.086 0.000 0.936 83 S CB -0.676 62.576 63.200 0.085 0.000 0.766 83 S HN 0.171 nan 8.310 nan 0.000 0.528 84 V N -2.647 117.260 119.914 -0.012 0.000 3.380 84 V HA 0.730 4.850 4.120 0.001 0.000 0.307 84 V C 0.570 176.618 176.094 -0.076 0.000 1.434 84 V CA -0.396 61.883 62.300 -0.035 0.000 1.075 84 V CB -0.662 31.155 31.823 -0.010 0.000 0.954 84 V HN 0.543 nan 8.190 nan 0.000 0.444 85 A N 2.079 124.817 122.820 -0.137 0.000 2.327 85 A HA 0.647 4.967 4.320 0.001 0.000 0.283 85 A C 0.079 177.518 177.584 -0.243 0.000 1.127 85 A CA 0.014 51.930 52.037 -0.201 0.000 0.810 85 A CB 0.367 19.191 19.000 -0.294 0.000 1.066 85 A HN 0.702 nan 8.150 nan 0.000 0.492 86 D N 0.544 120.824 120.400 -0.201 0.000 2.451 86 D HA 0.136 4.777 4.640 0.001 0.000 0.259 86 D C 0.941 177.097 176.300 -0.241 0.000 1.201 86 D CA -0.097 53.791 54.000 -0.186 0.000 1.028 86 D CB 0.291 41.011 40.800 -0.133 0.000 1.095 86 D HN 0.627 nan 8.370 nan 0.000 0.539 87 E N -0.636 119.448 120.200 -0.194 0.000 2.070 87 E HA -0.281 4.070 4.350 0.001 0.000 0.197 87 E C 1.026 177.499 176.600 -0.212 0.000 1.004 87 E CA 1.668 57.955 56.400 -0.188 0.000 0.805 87 E CB -0.010 29.619 29.700 -0.117 0.000 0.744 87 E HN 0.430 nan 8.360 nan 0.000 0.451 88 D N 0.202 120.466 120.400 -0.227 0.000 2.117 88 D HA -0.142 4.499 4.640 0.001 0.000 0.198 88 D C 1.810 177.780 176.300 -0.550 0.000 0.982 88 D CA 1.041 54.827 54.000 -0.356 0.000 0.828 88 D CB -0.164 40.442 40.800 -0.323 0.000 0.967 88 D HN 0.385 nan 8.370 nan 0.000 0.464 89 E N 0.879 120.853 120.200 -0.377 0.000 2.110 89 E HA -0.139 4.212 4.350 0.001 0.000 0.193 89 E C 2.038 178.511 176.600 -0.212 0.000 0.988 89 E CA 0.699 56.933 56.400 -0.277 0.000 0.804 89 E CB 0.070 29.663 29.700 -0.178 0.000 0.745 89 E HN 0.246 nan 8.360 nan 0.000 0.458 90 K N 0.917 121.119 120.400 -0.329 0.000 2.057 90 K HA -0.160 4.161 4.320 0.001 0.000 0.207 90 K C 2.090 178.677 176.600 -0.022 0.000 1.049 90 K CA 1.219 57.231 56.287 -0.459 0.000 0.931 90 K CB -0.023 31.970 32.500 -0.844 0.000 0.714 90 K HN 0.149 nan 8.250 nan 0.000 0.440 91 E N -0.090 120.097 120.200 -0.022 0.000 2.051 91 E HA -0.199 4.152 4.350 0.001 0.000 0.192 91 E C 1.988 178.743 176.600 0.258 0.000 0.991 91 E CA 1.321 57.801 56.400 0.134 0.000 0.799 91 E CB -0.201 29.567 29.700 0.112 0.000 0.748 91 E HN 0.544 nan 8.360 nan 0.000 0.449 92 H N -0.007 119.101 119.070 0.063 0.000 2.389 92 H HA -0.097 4.460 4.556 0.002 0.000 0.299 92 H C 2.283 177.674 175.328 0.106 0.000 1.081 92 H CA 0.547 56.636 56.048 0.068 0.000 1.345 92 H CB 0.083 29.870 29.762 0.042 0.000 1.393 92 H HN 0.060 nan 8.280 nan 0.000 0.520 93 L N 1.301 122.682 121.223 0.263 0.000 2.093 93 L HA -0.065 4.275 4.340 0.001 0.000 0.208 93 L C 2.479 179.521 176.870 0.287 0.000 1.085 93 L CA 1.613 56.614 54.840 0.269 0.000 0.755 93 L CB -0.745 41.506 42.059 0.320 0.000 0.904 93 L HN 0.182 nan 8.230 nan 0.000 0.435 94 A N -1.038 121.984 122.820 0.338 0.000 1.902 94 A HA -0.246 4.074 4.320 0.001 0.000 0.217 94 A C 2.173 179.856 177.584 0.164 0.000 1.181 94 A CA 1.783 53.974 52.037 0.257 0.000 0.623 94 A CB -0.538 18.635 19.000 0.289 0.000 0.818 94 A HN 0.651 nan 8.150 nan 0.000 0.443 95 Q N -1.134 118.762 119.800 0.159 0.000 2.084 95 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 95 Q C 2.063 178.117 176.000 0.090 0.000 0.978 95 Q CA 1.376 57.241 55.803 0.104 0.000 0.844 95 Q CB -0.339 28.451 28.738 0.086 0.000 0.898 95 Q HN 0.541 nan 8.270 nan 0.000 0.426 96 L N 0.533 121.824 121.223 0.112 0.000 2.083 96 L HA -0.159 4.182 4.340 0.001 0.000 0.209 96 L C 1.989 178.926 176.870 0.111 0.000 1.083 96 L CA 1.323 56.225 54.840 0.103 0.000 0.752 96 L CB -0.467 41.663 42.059 0.119 0.000 0.899 96 L HN 0.201 nan 8.230 nan 0.000 0.433 97 L N -1.494 119.806 121.223 0.128 0.000 2.093 97 L HA -0.132 4.209 4.340 0.001 0.000 0.208 97 L C 2.393 179.306 176.870 0.071 0.000 1.085 97 L CA 1.471 56.386 54.840 0.124 0.000 0.755 97 L CB -0.529 41.607 42.059 0.129 0.000 0.904 97 L HN 0.087 nan 8.230 nan 0.000 0.435 98 V N -0.543 119.402 119.914 0.052 0.000 2.407 98 V HA -0.312 3.809 4.120 0.001 0.000 0.248 98 V C 2.465 178.573 176.094 0.024 0.000 1.055 98 V CA 1.875 64.186 62.300 0.018 0.000 1.049 98 V CB -0.622 31.212 31.823 0.018 0.000 0.662 98 V HN 0.461 nan 8.190 nan 0.000 0.455 99 K N -0.228 120.199 120.400 0.044 0.000 2.148 99 K HA -0.091 4.230 4.320 0.001 0.000 0.204 99 K C 2.112 178.750 176.600 0.062 0.000 1.050 99 K CA 1.271 57.585 56.287 0.045 0.000 0.942 99 K CB -0.230 32.298 32.500 0.047 0.000 0.724 99 K HN 0.416 nan 8.250 nan 0.000 0.446 100 L N 0.721 121.998 121.223 0.090 0.000 2.005 100 L HA -0.172 4.169 4.340 0.001 0.000 0.207 100 L C 2.082 179.016 176.870 0.106 0.000 1.072 100 L CA 1.141 56.065 54.840 0.141 0.000 0.744 100 L CB -0.238 41.950 42.059 0.216 0.000 0.895 100 L HN -0.093 nan 8.230 nan 0.000 0.433 101 V N 0.353 120.290 119.914 0.037 0.000 2.252 101 V HA -0.327 3.794 4.120 0.001 0.000 0.249 101 V C 1.323 177.403 176.094 -0.022 0.000 1.056 101 V CA 2.192 64.467 62.300 -0.041 0.000 1.022 101 V CB -0.718 31.045 31.823 -0.100 0.000 0.641 101 V HN 0.529 nan 8.190 nan 0.000 0.445 102 D N 0.295 120.691 120.400 -0.007 0.000 2.400 102 D HA 0.063 4.704 4.640 0.001 0.000 0.243 102 D C 0.588 176.898 176.300 0.018 0.000 1.184 102 D CA 0.272 54.270 54.000 -0.004 0.000 0.853 102 D CB -0.067 40.728 40.800 -0.007 0.000 0.944 102 D HN 0.449 nan 8.370 nan 0.000 0.501 103 K N 0.981 121.405 120.400 0.040 0.000 2.130 103 K HA 0.148 4.469 4.320 0.001 0.000 0.268 103 K C 0.304 176.935 176.600 0.051 0.000 0.983 103 K CA -0.617 55.702 56.287 0.054 0.000 0.893 103 K CB 1.223 33.775 32.500 0.088 0.000 1.066 103 K HN -0.264 nan 8.250 nan 0.000 0.450 104 Q N 0.000 119.824 119.800 0.041 0.000 2.315 104 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 104 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 104 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481