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 2occ_1_E DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.335 175.328 0.011 0.000 0.993 5 H CA 0.000 56.049 56.048 0.002 0.000 1.023 5 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 6 E N 0.621 120.939 120.200 0.197 0.000 2.334 6 E HA 0.302 4.652 4.350 0.000 0.000 0.256 6 E C -0.477 176.156 176.600 0.055 0.000 0.958 6 E CA -0.794 55.663 56.400 0.095 0.000 0.821 6 E CB 1.994 31.742 29.700 0.080 0.000 1.269 6 E HN 0.332 nan 8.360 nan 0.000 0.413 7 T N -0.074 114.506 114.554 0.044 0.000 2.932 7 T HA -0.030 4.320 4.350 0.000 0.000 0.312 7 T C 0.641 175.368 174.700 0.045 0.000 1.071 7 T CA 0.005 62.124 62.100 0.032 0.000 1.128 7 T CB 0.145 69.031 68.868 0.029 0.000 0.984 7 T HN 0.368 nan 8.240 nan 0.000 0.549 8 D N 2.492 122.905 120.400 0.023 0.000 2.133 8 D HA -0.114 4.526 4.640 0.000 0.000 0.195 8 D C 1.838 178.209 176.300 0.119 0.000 0.997 8 D CA 1.408 55.432 54.000 0.040 0.000 0.840 8 D CB -0.141 40.662 40.800 0.005 0.000 0.947 8 D HN 0.712 nan 8.370 nan 0.000 0.452 9 E N 0.962 121.210 120.200 0.080 0.000 2.085 9 E HA -0.167 4.183 4.350 0.000 0.000 0.194 9 E C 1.848 178.498 176.600 0.083 0.000 0.994 9 E CA 1.135 57.582 56.400 0.080 0.000 0.801 9 E CB -0.118 29.612 29.700 0.050 0.000 0.743 9 E HN 0.353 nan 8.360 nan 0.000 0.453 10 E N -1.150 119.093 120.200 0.071 0.000 2.150 10 E HA -0.149 4.201 4.350 0.000 0.000 0.193 10 E C 1.765 178.390 176.600 0.042 0.000 0.985 10 E CA 0.786 57.211 56.400 0.043 0.000 0.814 10 E CB -0.229 29.489 29.700 0.030 0.000 0.752 10 E HN 0.299 nan 8.360 nan 0.000 0.466 11 F N 2.037 121.955 119.950 -0.054 0.000 2.113 11 F HA -0.188 4.339 4.527 0.000 0.000 0.297 11 F C 1.658 177.517 175.800 0.098 0.000 1.103 11 F CA 1.521 59.488 58.000 -0.055 0.000 1.248 11 F CB -0.004 38.929 39.000 -0.111 0.000 0.999 11 F HN -0.107 nan 8.300 nan 0.000 0.475 12 D N 0.772 121.304 120.400 0.221 0.000 2.097 12 D HA -0.183 4.457 4.640 0.000 0.000 0.195 12 D C 2.419 178.768 176.300 0.082 0.000 0.989 12 D CA 1.628 55.732 54.000 0.174 0.000 0.827 12 D CB -0.900 40.015 40.800 0.192 0.000 0.966 12 D HN 0.390 nan 8.370 nan 0.000 0.456 13 A N 1.033 123.878 122.820 0.042 0.000 1.865 13 A HA -0.239 4.081 4.320 0.000 0.000 0.217 13 A C 2.190 179.740 177.584 -0.056 0.000 1.191 13 A CA 2.023 54.066 52.037 0.010 0.000 0.623 13 A CB -0.697 18.304 19.000 0.002 0.000 0.826 13 A HN 0.180 nan 8.150 nan 0.000 0.444 14 R N -1.760 118.637 120.500 -0.171 0.000 2.139 14 R HA -0.212 4.128 4.340 0.000 0.000 0.243 14 R C 1.874 177.900 176.300 -0.457 0.000 1.145 14 R CA 1.945 57.836 56.100 -0.347 0.000 0.976 14 R CB -0.306 29.692 30.300 -0.503 0.000 0.866 14 R HN 0.740 nan 8.270 nan 0.000 0.449 15 W N -0.870 120.302 121.300 -0.214 0.000 2.494 15 W HA 0.009 4.669 4.660 -0.000 0.000 0.286 15 W C 2.089 178.655 176.519 0.078 0.000 1.218 15 W CA 0.081 57.336 57.345 -0.150 0.000 1.313 15 W CB -0.103 29.212 29.460 -0.241 0.000 1.105 15 W HN -0.157 nan 8.180 nan 0.000 0.561 16 V N 0.295 120.368 119.914 0.265 0.000 2.287 16 V HA -0.337 3.783 4.120 0.000 0.000 0.248 16 V C 2.081 178.284 176.094 0.182 0.000 1.053 16 V CA 2.466 64.907 62.300 0.235 0.000 1.027 16 V CB -1.343 30.564 31.823 0.141 0.000 0.646 16 V HN 0.180 nan 8.190 nan 0.000 0.447 17 T N -1.083 113.522 114.554 0.085 0.000 2.746 17 T HA -0.241 4.109 4.350 0.000 0.000 0.267 17 T C 1.712 176.427 174.700 0.025 0.000 1.039 17 T CA 2.062 64.181 62.100 0.032 0.000 1.142 17 T CB -0.396 68.455 68.868 -0.027 0.000 0.866 17 T HN 0.598 nan 8.240 nan 0.000 0.444 18 Y N 0.961 121.182 120.300 -0.132 0.000 2.128 18 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 18 Y C 1.762 177.585 175.900 -0.129 0.000 1.154 18 Y CA 1.424 59.388 58.100 -0.226 0.000 1.149 18 Y CB -0.443 37.746 38.460 -0.452 0.000 0.976 18 Y HN 0.165 nan 8.280 nan 0.000 0.505 19 F N 0.073 120.170 119.950 0.246 0.000 2.456 19 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 19 F C 1.855 177.675 175.800 0.033 0.000 1.104 19 F CA 0.834 58.922 58.000 0.146 0.000 1.435 19 F CB -0.529 38.609 39.000 0.231 0.000 1.078 19 F HN 0.094 nan 8.300 nan 0.000 0.546 20 N N 0.527 119.335 118.700 0.181 0.000 2.461 20 N HA -0.084 4.656 4.740 0.000 0.000 0.188 20 N C 0.558 176.085 175.510 0.029 0.000 1.134 20 N CA 0.244 53.352 53.050 0.096 0.000 0.878 20 N CB -0.170 38.364 38.487 0.079 0.000 0.972 20 N HN 0.174 nan 8.380 nan 0.000 0.456 21 K N 3.096 123.480 120.400 -0.027 0.000 2.395 21 K HA 0.007 4.327 4.320 0.000 0.000 0.283 21 K C -1.371 175.212 176.600 -0.028 0.000 1.068 21 K CA -1.022 55.228 56.287 -0.062 0.000 1.039 21 K CB 0.994 33.404 32.500 -0.151 0.000 0.924 21 K HN 0.007 nan 8.250 nan 0.000 0.468 22 P HA -0.200 nan 4.420 nan 0.000 0.216 22 P C 0.083 177.383 177.300 0.001 0.000 1.150 22 P CA 1.471 64.572 63.100 0.001 0.000 0.843 22 P CB 0.091 31.791 31.700 -0.000 0.000 0.787 23 D N -0.853 119.540 120.400 -0.011 0.000 2.587 23 D HA 0.083 4.723 4.640 0.000 0.000 0.233 23 D C 0.600 176.895 176.300 -0.007 0.000 1.213 23 D CA -0.817 53.179 54.000 -0.006 0.000 0.827 23 D CB -0.824 39.970 40.800 -0.010 0.000 1.006 23 D HN 0.224 nan 8.370 nan 0.000 0.490 24 I N 2.320 122.882 120.570 -0.013 0.000 2.598 24 I HA -0.054 4.116 4.170 0.000 0.000 0.284 24 I C -0.000 176.142 176.117 0.042 0.000 1.140 24 I CA -0.228 61.062 61.300 -0.016 0.000 1.420 24 I CB 0.344 38.325 38.000 -0.032 0.000 1.387 24 I HN 0.001 nan 8.210 nan 0.000 0.553 25 D N 5.924 126.368 120.400 0.074 0.000 2.432 25 D HA 0.319 4.959 4.640 0.000 0.000 0.258 25 D C 0.891 177.286 176.300 0.158 0.000 1.146 25 D CA -0.158 53.908 54.000 0.110 0.000 1.015 25 D CB 0.924 41.791 40.800 0.112 0.000 1.107 25 D HN 0.494 nan 8.370 nan 0.000 0.529 26 A N -0.373 122.541 122.820 0.158 0.000 1.940 26 A HA -0.139 4.181 4.320 0.000 0.000 0.219 26 A C 1.920 179.626 177.584 0.204 0.000 1.176 26 A CA 1.478 53.609 52.037 0.157 0.000 0.631 26 A CB -1.527 17.550 19.000 0.128 0.000 0.814 26 A HN 0.780 nan 8.150 nan 0.000 0.446 27 W N 0.966 122.306 121.300 0.066 0.000 2.335 27 W HA -0.214 4.446 4.660 0.000 0.000 0.311 27 W C 2.026 178.613 176.519 0.113 0.000 1.213 27 W CA 2.135 59.525 57.345 0.075 0.000 1.274 27 W CB -0.080 29.413 29.460 0.056 0.000 1.148 27 W HN 0.485 nan 8.180 nan 0.000 0.498 28 E N -0.143 120.327 120.200 0.450 0.000 2.204 28 E HA -0.222 4.128 4.350 0.000 0.000 0.194 28 E C 2.169 178.937 176.600 0.280 0.000 0.989 28 E CA 0.940 57.542 56.400 0.338 0.000 0.824 28 E CB -0.508 29.333 29.700 0.235 0.000 0.756 28 E HN 0.295 nan 8.360 nan 0.000 0.477 29 L N 1.121 122.492 121.223 0.246 0.000 2.044 29 L HA -0.123 4.217 4.340 0.000 0.000 0.205 29 L C 2.220 179.259 176.870 0.281 0.000 1.075 29 L CA 1.560 56.614 54.840 0.356 0.000 0.747 29 L CB -0.208 41.990 42.059 0.231 0.000 0.903 29 L HN 0.086 nan 8.230 nan 0.000 0.435 30 R N 0.064 120.616 120.500 0.087 0.000 2.062 30 R HA -0.222 4.118 4.340 0.000 0.000 0.231 30 R C 2.256 178.495 176.300 -0.101 0.000 1.136 30 R CA 1.710 57.795 56.100 -0.024 0.000 0.948 30 R CB -0.288 29.950 30.300 -0.102 0.000 0.845 30 R HN 0.182 nan 8.270 nan 0.000 0.430 31 K N 0.464 120.698 120.400 -0.275 0.000 2.103 31 K HA -0.116 4.204 4.320 0.000 0.000 0.207 31 K C 1.899 178.419 176.600 -0.134 0.000 1.048 31 K CA 1.892 57.964 56.287 -0.360 0.000 0.930 31 K CB -0.664 31.382 32.500 -0.757 0.000 0.716 31 K HN 0.231 nan 8.250 nan 0.000 0.444 32 G N 0.183 108.999 108.800 0.028 0.000 2.404 32 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 32 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 32 G C 1.410 176.325 174.900 0.024 0.000 1.174 32 G CA 0.881 45.932 45.100 -0.083 0.000 0.780 32 G HN 0.180 nan 8.290 nan 0.000 0.537 33 M N 1.124 120.858 119.600 0.222 0.000 2.099 33 M HA 0.022 4.502 4.480 0.000 0.000 0.262 33 M C 2.186 178.444 176.300 -0.070 0.000 1.067 33 M CA 0.784 56.134 55.300 0.084 0.000 1.124 33 M CB -1.209 31.423 32.600 0.052 0.000 1.353 33 M HN 0.119 nan 8.290 nan 0.000 0.410 34 N N -0.225 118.426 118.700 -0.081 0.000 2.364 34 N HA -0.090 4.650 4.740 0.000 0.000 0.183 34 N C 1.588 177.007 175.510 -0.153 0.000 1.022 34 N CA 1.366 54.347 53.050 -0.115 0.000 0.883 34 N CB -0.329 38.087 38.487 -0.119 0.000 0.965 34 N HN 0.362 nan 8.380 nan 0.000 0.438 35 T N 0.682 115.132 114.554 -0.173 0.000 2.976 35 T HA 0.055 4.405 4.350 0.000 0.000 0.257 35 T C 1.790 176.289 174.700 -0.337 0.000 1.051 35 T CA 0.015 61.994 62.100 -0.201 0.000 1.141 35 T CB -0.020 68.806 68.868 -0.070 0.000 0.881 35 T HN 0.013 nan 8.240 nan 0.000 0.461 36 L N 1.466 122.469 121.223 -0.366 0.000 2.201 36 L HA 0.085 4.425 4.340 0.000 0.000 0.212 36 L C 2.163 178.931 176.870 -0.169 0.000 1.105 36 L CA 1.177 55.815 54.840 -0.336 0.000 0.775 36 L CB -0.521 41.228 42.059 -0.516 0.000 0.913 36 L HN 0.070 nan 8.230 nan 0.000 0.440 37 V N -0.622 119.184 119.914 -0.181 0.000 3.141 37 V HA -0.057 4.063 4.120 0.000 0.000 0.265 37 V C 2.183 178.192 176.094 -0.142 0.000 1.126 37 V CA 1.313 63.539 62.300 -0.123 0.000 1.141 37 V CB -0.720 31.039 31.823 -0.106 0.000 0.743 37 V HN 0.599 nan 8.190 nan 0.000 0.492 38 G N -2.086 106.555 108.800 -0.264 0.000 3.042 38 G HA2 0.016 3.976 3.960 0.000 0.000 0.212 38 G HA3 0.016 3.976 3.960 0.000 0.000 0.212 38 G C 0.290 175.038 174.900 -0.254 0.000 1.166 38 G CA -0.084 44.856 45.100 -0.267 0.000 0.767 38 G HN 0.410 nan 8.290 nan 0.000 0.546 39 Y N -0.049 120.255 120.300 0.007 0.000 2.326 39 Y HA 0.358 4.908 4.550 0.000 0.000 0.324 39 Y C 0.140 176.033 175.900 -0.012 0.000 1.291 39 Y CA -1.895 56.212 58.100 0.013 0.000 1.348 39 Y CB 0.847 39.324 38.460 0.028 0.000 1.294 39 Y HN -0.089 nan 8.280 nan 0.000 0.525 40 D N 2.928 123.437 120.400 0.181 0.000 2.558 40 D HA 0.299 4.939 4.640 0.000 0.000 0.221 40 D C -1.175 175.151 176.300 0.045 0.000 1.143 40 D CA 0.084 54.131 54.000 0.078 0.000 1.010 40 D CB -0.807 40.024 40.800 0.050 0.000 1.068 40 D HN 0.496 nan 8.370 nan 0.000 0.511 41 L N -0.883 120.377 121.223 0.062 0.000 2.921 41 L HA 0.407 4.747 4.340 0.000 0.000 0.261 41 L C -1.810 175.097 176.870 0.062 0.000 0.984 41 L CA -1.016 53.848 54.840 0.041 0.000 0.951 41 L CB 0.742 42.799 42.059 -0.003 0.000 1.495 41 L HN -0.277 nan 8.230 nan 0.000 0.414 42 V N 1.713 121.663 119.914 0.060 0.000 2.364 42 V HA 0.401 4.521 4.120 0.000 0.000 0.272 42 V C -1.866 174.277 176.094 0.080 0.000 1.036 42 V CA -1.245 61.097 62.300 0.070 0.000 0.880 42 V CB 0.951 32.825 31.823 0.085 0.000 0.991 42 V HN 0.686 nan 8.190 nan 0.000 0.460 43 P HA 0.029 nan 4.420 nan 0.000 0.264 43 P C 0.145 177.503 177.300 0.097 0.000 1.183 43 P CA 0.042 63.194 63.100 0.087 0.000 0.763 43 P CB 0.413 32.133 31.700 0.033 0.000 0.807 44 E N 4.344 124.617 120.200 0.121 0.000 2.437 44 E HA -0.067 4.283 4.350 0.000 0.000 0.263 44 E C -1.437 175.217 176.600 0.091 0.000 1.030 44 E CA -0.939 55.535 56.400 0.122 0.000 0.934 44 E CB -0.131 29.648 29.700 0.132 0.000 0.943 44 E HN 0.328 nan 8.360 nan 0.000 0.444 45 P HA -0.231 nan 4.420 nan 0.000 0.216 45 P C 1.162 178.471 177.300 0.015 0.000 1.150 45 P CA 2.060 65.169 63.100 0.016 0.000 0.843 45 P CB 0.116 31.793 31.700 -0.038 0.000 0.787 46 K N -0.541 119.884 120.400 0.043 0.000 2.280 46 K HA -0.086 4.234 4.320 0.000 0.000 0.202 46 K C 1.846 178.487 176.600 0.068 0.000 1.047 46 K CA 1.385 57.702 56.287 0.049 0.000 0.942 46 K CB -0.852 31.685 32.500 0.062 0.000 0.739 46 K HN 0.171 nan 8.250 nan 0.000 0.457 47 I N 0.916 121.537 120.570 0.085 0.000 2.480 47 I HA -0.163 4.007 4.170 0.000 0.000 0.251 47 I C 2.008 178.130 176.117 0.009 0.000 1.124 47 I CA 0.408 61.780 61.300 0.120 0.000 1.444 47 I CB -0.144 37.945 38.000 0.148 0.000 1.098 47 I HN 0.085 nan 8.210 nan 0.000 0.428 48 I N 0.957 121.508 120.570 -0.032 0.000 2.226 48 I HA -0.292 3.878 4.170 0.000 0.000 0.245 48 I C 2.226 178.274 176.117 -0.114 0.000 1.100 48 I CA 1.670 62.907 61.300 -0.104 0.000 1.374 48 I CB -1.404 36.558 38.000 -0.062 0.000 1.057 48 I HN 0.293 nan 8.210 nan 0.000 0.413 49 D N 1.034 121.399 120.400 -0.058 0.000 2.103 49 D HA -0.195 4.445 4.640 0.000 0.000 0.190 49 D C 2.245 178.520 176.300 -0.042 0.000 0.997 49 D CA 2.004 55.977 54.000 -0.044 0.000 0.833 49 D CB 0.108 40.899 40.800 -0.016 0.000 0.961 49 D HN 0.265 nan 8.370 nan 0.000 0.447 50 A N 0.378 123.194 122.820 -0.008 0.000 1.908 50 A HA -0.053 4.267 4.320 0.000 0.000 0.218 50 A C 2.390 179.940 177.584 -0.056 0.000 1.181 50 A CA 2.505 54.564 52.037 0.037 0.000 0.627 50 A CB -1.232 17.863 19.000 0.157 0.000 0.818 50 A HN 0.376 nan 8.150 nan 0.000 0.445 51 A N -0.422 122.207 122.820 -0.319 0.000 1.933 51 A HA -0.027 4.293 4.320 0.000 0.000 0.218 51 A C 2.167 179.582 177.584 -0.282 0.000 1.175 51 A CA 1.454 53.096 52.037 -0.658 0.000 0.628 51 A CB -0.562 17.778 19.000 -1.101 0.000 0.814 51 A HN 0.483 nan 8.150 nan 0.000 0.444 52 L N -1.159 119.951 121.223 -0.189 0.000 2.083 52 L HA -0.188 4.152 4.340 0.000 0.000 0.209 52 L C 2.890 179.727 176.870 -0.054 0.000 1.083 52 L CA 1.422 56.195 54.840 -0.111 0.000 0.752 52 L CB -0.468 41.539 42.059 -0.086 0.000 0.899 52 L HN 0.387 nan 8.230 nan 0.000 0.433 53 R N -0.151 120.328 120.500 -0.034 0.000 2.092 53 R HA -0.089 4.251 4.340 0.000 0.000 0.231 53 R C 2.417 178.729 176.300 0.019 0.000 1.119 53 R CA 1.190 57.292 56.100 0.003 0.000 0.970 53 R CB -0.441 29.869 30.300 0.015 0.000 0.864 53 R HN 0.315 nan 8.270 nan 0.000 0.440 54 A N 0.663 123.500 122.820 0.028 0.000 1.978 54 A HA -0.183 4.137 4.320 0.000 0.000 0.220 54 A C 2.330 179.942 177.584 0.047 0.000 1.170 54 A CA 1.344 53.420 52.037 0.065 0.000 0.636 54 A CB -0.745 18.342 19.000 0.145 0.000 0.810 54 A HN 0.432 nan 8.150 nan 0.000 0.448 55 C N -1.362 117.945 119.300 0.012 0.000 2.446 55 C HA -0.036 4.424 4.460 0.000 0.000 0.277 55 C C 2.783 177.794 174.990 0.035 0.000 1.275 55 C CA 1.317 60.343 59.018 0.013 0.000 1.727 55 C CB -1.114 26.610 27.740 -0.027 0.000 2.010 55 C HN 0.758 nan 8.230 nan 0.000 0.486 56 R N 1.409 121.930 120.500 0.035 0.000 2.080 56 R HA -0.085 4.255 4.340 0.000 0.000 0.236 56 R C 2.270 178.596 176.300 0.044 0.000 1.137 56 R CA 1.687 57.816 56.100 0.047 0.000 0.943 56 R CB -0.625 29.699 30.300 0.039 0.000 0.846 56 R HN 0.455 nan 8.270 nan 0.000 0.431 57 R N -0.310 120.214 120.500 0.040 0.000 2.127 57 R HA -0.070 4.270 4.340 0.000 0.000 0.238 57 R C 1.782 178.108 176.300 0.042 0.000 1.134 57 R CA 1.594 57.717 56.100 0.039 0.000 0.975 57 R CB -0.302 30.021 30.300 0.039 0.000 0.865 57 R HN 0.272 nan 8.270 nan 0.000 0.447 58 L N 0.832 122.085 121.223 0.049 0.000 2.611 58 L HA 0.089 4.429 4.340 0.000 0.000 0.229 58 L C -0.233 176.669 176.870 0.053 0.000 1.137 58 L CA -0.170 54.702 54.840 0.053 0.000 0.901 58 L CB -0.079 42.017 42.059 0.062 0.000 1.098 58 L HN 0.207 nan 8.230 nan 0.000 0.456 59 N N 1.354 120.087 118.700 0.055 0.000 2.714 59 N HA -0.220 4.520 4.740 0.000 0.000 0.253 59 N C -0.310 175.247 175.510 0.078 0.000 1.024 59 N CA 0.854 53.942 53.050 0.063 0.000 0.726 59 N CB -1.054 37.463 38.487 0.050 0.000 0.908 59 N HN 0.328 nan 8.380 nan 0.000 0.542 60 D N -0.166 120.283 120.400 0.081 0.000 2.438 60 D HA 0.192 4.832 4.640 0.000 0.000 0.257 60 D C 0.631 176.988 176.300 0.095 0.000 1.148 60 D CA -0.651 53.397 54.000 0.080 0.000 0.902 60 D CB -0.049 40.778 40.800 0.044 0.000 1.062 60 D HN 0.089 nan 8.370 nan 0.000 0.518 61 F N 3.694 123.647 119.950 0.005 0.000 2.084 61 F HA -0.041 4.486 4.527 0.000 0.000 0.296 61 F C 2.001 177.801 175.800 -0.000 0.000 1.111 61 F CA 1.750 59.751 58.000 0.001 0.000 1.224 61 F CB -0.142 38.859 39.000 0.002 0.000 0.991 61 F HN 0.377 nan 8.300 nan 0.000 0.471 62 A N -0.165 122.602 122.820 -0.088 0.000 1.892 62 A HA -0.246 4.074 4.320 0.000 0.000 0.218 62 A C 2.372 179.831 177.584 -0.208 0.000 1.188 62 A CA 2.404 54.339 52.037 -0.170 0.000 0.631 62 A CB -1.458 17.540 19.000 -0.004 0.000 0.822 62 A HN 0.467 nan 8.150 nan 0.000 0.447 63 S N -0.379 115.245 115.700 -0.127 0.000 2.400 63 S HA -0.043 4.427 4.470 0.000 0.000 0.232 63 S C 2.206 176.710 174.600 -0.161 0.000 1.025 63 S CA 1.150 59.284 58.200 -0.110 0.000 0.993 63 S CB -0.433 62.734 63.200 -0.055 0.000 0.808 63 S HN 0.824 nan 8.310 nan 0.000 0.478 64 A N 0.938 123.624 122.820 -0.224 0.000 1.898 64 A HA -0.009 4.311 4.320 0.000 0.000 0.216 64 A C 2.309 179.733 177.584 -0.266 0.000 1.181 64 A CA 1.276 53.174 52.037 -0.232 0.000 0.620 64 A CB -0.734 18.125 19.000 -0.234 0.000 0.819 64 A HN 0.351 nan 8.150 nan 0.000 0.442 65 V N -0.047 119.627 119.914 -0.399 0.000 2.358 65 V HA -0.227 3.893 4.120 0.000 0.000 0.246 65 V C 2.627 178.623 176.094 -0.163 0.000 1.047 65 V CA 2.249 64.369 62.300 -0.300 0.000 1.035 65 V CB -0.767 30.832 31.823 -0.372 0.000 0.658 65 V HN 0.681 nan 8.190 nan 0.000 0.452 66 R N -0.058 120.351 120.500 -0.152 0.000 2.152 66 R HA -0.083 4.257 4.340 0.000 0.000 0.232 66 R C 2.139 178.385 176.300 -0.091 0.000 1.117 66 R CA 1.424 57.463 56.100 -0.102 0.000 0.981 66 R CB -0.286 29.962 30.300 -0.086 0.000 0.870 66 R HN 0.481 nan 8.270 nan 0.000 0.451 67 I N 0.412 120.920 120.570 -0.104 0.000 2.315 67 I HA -0.272 3.898 4.170 0.000 0.000 0.248 67 I C 1.877 177.958 176.117 -0.059 0.000 1.117 67 I CA 1.067 62.309 61.300 -0.096 0.000 1.404 67 I CB -0.111 37.810 38.000 -0.132 0.000 1.071 67 I HN 0.260 nan 8.210 nan 0.000 0.419 68 L N 0.122 121.320 121.223 -0.041 0.000 2.109 68 L HA -0.160 4.180 4.340 0.000 0.000 0.207 68 L C 2.412 179.302 176.870 0.035 0.000 1.086 68 L CA 1.212 56.082 54.840 0.049 0.000 0.760 68 L CB -0.497 41.605 42.059 0.071 0.000 0.910 68 L HN 0.229 nan 8.230 nan 0.000 0.437 69 E N -0.359 119.817 120.200 -0.041 0.000 2.077 69 E HA -0.219 4.131 4.350 0.000 0.000 0.193 69 E C 2.304 178.837 176.600 -0.111 0.000 0.989 69 E CA 1.150 57.492 56.400 -0.098 0.000 0.800 69 E CB -0.045 29.605 29.700 -0.083 0.000 0.746 69 E HN 0.199 nan 8.360 nan 0.000 0.452 70 V N 0.513 120.382 119.914 -0.076 0.000 2.427 70 V HA -0.207 3.913 4.120 0.000 0.000 0.248 70 V C 2.185 178.248 176.094 -0.052 0.000 1.051 70 V CA 1.210 63.469 62.300 -0.068 0.000 1.048 70 V CB 0.032 31.817 31.823 -0.063 0.000 0.666 70 V HN 0.129 nan 8.190 nan 0.000 0.456 71 V N -0.130 119.772 119.914 -0.020 0.000 2.407 71 V HA -0.274 3.846 4.120 0.000 0.000 0.248 71 V C 2.368 178.469 176.094 0.012 0.000 1.055 71 V CA 2.416 64.739 62.300 0.037 0.000 1.049 71 V CB -0.665 31.233 31.823 0.125 0.000 0.662 71 V HN 0.567 nan 8.190 nan 0.000 0.455 72 K N 0.035 120.340 120.400 -0.158 0.000 2.103 72 K HA -0.218 4.102 4.320 0.000 0.000 0.204 72 K C 1.893 178.378 176.600 -0.192 0.000 1.052 72 K CA 1.803 57.869 56.287 -0.368 0.000 0.945 72 K CB -0.162 31.801 32.500 -0.895 0.000 0.722 72 K HN 0.522 nan 8.250 nan 0.000 0.443 73 D N 0.475 120.785 120.400 -0.150 0.000 2.117 73 D HA -0.130 4.510 4.640 0.000 0.000 0.198 73 D C 1.648 177.912 176.300 -0.059 0.000 0.982 73 D CA 1.158 55.098 54.000 -0.101 0.000 0.828 73 D CB 0.265 41.012 40.800 -0.088 0.000 0.967 73 D HN -0.010 nan 8.370 nan 0.000 0.464 74 K N 0.121 120.499 120.400 -0.037 0.000 2.283 74 K HA 0.022 4.342 4.320 0.000 0.000 0.202 74 K C 1.864 178.478 176.600 0.023 0.000 1.048 74 K CA 0.769 57.053 56.287 -0.006 0.000 0.948 74 K CB -0.231 32.273 32.500 0.007 0.000 0.742 74 K HN 0.207 nan 8.250 nan 0.000 0.458 75 A N 0.884 123.721 122.820 0.029 0.000 2.119 75 A HA 0.102 4.422 4.320 0.000 0.000 0.217 75 A C 1.482 179.090 177.584 0.041 0.000 1.153 75 A CA 1.442 53.527 52.037 0.080 0.000 0.692 75 A CB -0.562 18.494 19.000 0.093 0.000 0.799 75 A HN 0.381 nan 8.150 nan 0.000 0.458 76 G N 0.235 109.019 108.800 -0.026 0.000 2.629 76 G HA2 -0.366 3.594 3.960 0.000 0.000 0.313 76 G HA3 -0.366 3.594 3.960 0.000 0.000 0.313 76 G C -0.414 174.411 174.900 -0.124 0.000 1.217 76 G CA 0.657 45.707 45.100 -0.083 0.000 0.994 76 G HN 0.509 nan 8.290 nan 0.000 0.549 77 P HA 0.050 nan 4.420 nan 0.000 0.231 77 P C 0.319 177.485 177.300 -0.224 0.000 1.168 77 P CA 1.179 64.129 63.100 -0.251 0.000 0.779 77 P CB -0.146 31.364 31.700 -0.317 0.000 0.844 78 H N 1.504 120.577 119.070 0.004 0.000 3.216 78 H HA 0.094 4.650 4.556 0.000 0.000 0.263 78 H C 1.226 176.572 175.328 0.029 0.000 1.601 78 H CA -0.525 55.531 56.048 0.012 0.000 1.509 78 H CB 0.322 30.090 29.762 0.009 0.000 1.759 78 H HN 0.022 nan 8.280 nan 0.000 0.533 79 K N 0.859 121.324 120.400 0.108 0.000 2.519 79 K HA -0.133 4.187 4.320 0.000 0.000 0.196 79 K C 0.701 177.375 176.600 0.123 0.000 1.041 79 K CA 0.844 57.189 56.287 0.097 0.000 0.954 79 K CB 0.015 32.552 32.500 0.062 0.000 0.774 79 K HN 0.520 nan 8.250 nan 0.000 0.480 80 E N 0.429 120.701 120.200 0.119 0.000 2.478 80 E HA 0.130 4.480 4.350 0.000 0.000 0.194 80 E C 1.417 178.096 176.600 0.132 0.000 1.045 80 E CA 0.283 56.745 56.400 0.104 0.000 0.868 80 E CB -0.296 29.439 29.700 0.060 0.000 0.885 80 E HN 0.291 nan 8.360 nan 0.000 0.505 81 I N 0.010 120.674 120.570 0.155 0.000 2.233 81 I HA -0.209 3.961 4.170 0.000 0.000 0.243 81 I C 2.055 178.327 176.117 0.258 0.000 1.093 81 I CA 0.945 62.355 61.300 0.184 0.000 1.380 81 I CB -0.228 37.868 38.000 0.161 0.000 1.067 81 I HN 0.079 nan 8.210 nan 0.000 0.413 82 Y N 2.681 123.035 120.300 0.091 0.000 2.070 82 Y HA -0.165 4.385 4.550 -0.000 0.000 0.280 82 Y C -0.538 175.400 175.900 0.062 0.000 1.148 82 Y CA 1.711 59.849 58.100 0.064 0.000 1.125 82 Y CB -1.830 36.652 38.460 0.036 0.000 0.975 82 Y HN 0.052 nan 8.280 nan 0.000 0.492 83 P HA -0.247 nan 4.420 nan 0.000 0.216 83 P C 1.301 178.566 177.300 -0.059 0.000 1.153 83 P CA 2.165 65.215 63.100 -0.083 0.000 0.858 83 P CB -0.468 31.254 31.700 0.037 0.000 0.789 84 Y N -0.034 120.233 120.300 -0.055 0.000 2.224 84 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 84 Y C 1.976 177.838 175.900 -0.064 0.000 1.146 84 Y CA 1.295 59.369 58.100 -0.043 0.000 1.182 84 Y CB -0.905 37.548 38.460 -0.011 0.000 0.983 84 Y HN -0.273 nan 8.280 nan 0.000 0.524 85 V N 0.184 120.030 119.914 -0.112 0.000 2.379 85 V HA -0.271 3.849 4.120 0.000 0.000 0.245 85 V C 2.335 178.260 176.094 -0.281 0.000 1.044 85 V CA 1.505 63.689 62.300 -0.194 0.000 1.036 85 V CB -0.608 31.215 31.823 0.001 0.000 0.664 85 V HN 0.397 nan 8.190 nan 0.000 0.453 86 I N 0.360 120.715 120.570 -0.359 0.000 2.335 86 I HA -0.277 3.893 4.170 0.000 0.000 0.251 86 I C 2.535 178.498 176.117 -0.256 0.000 1.129 86 I CA 1.747 62.833 61.300 -0.355 0.000 1.402 86 I CB -1.244 36.451 38.000 -0.508 0.000 1.069 86 I HN 0.533 nan 8.210 nan 0.000 0.424 87 Q N 0.915 120.554 119.800 -0.267 0.000 2.050 87 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 87 Q C 1.762 177.615 176.000 -0.245 0.000 0.980 87 Q CA 1.556 57.222 55.803 -0.227 0.000 0.840 87 Q CB 0.019 28.628 28.738 -0.214 0.000 0.898 87 Q HN 0.401 nan 8.270 nan 0.000 0.424 88 E N 0.372 120.356 120.200 -0.359 0.000 2.347 88 E HA -0.072 4.278 4.350 0.000 0.000 0.196 88 E C 1.865 178.360 176.600 -0.175 0.000 1.008 88 E CA 0.576 56.805 56.400 -0.285 0.000 0.852 88 E CB 0.145 29.613 29.700 -0.387 0.000 0.783 88 E HN 0.488 nan 8.360 nan 0.000 0.505 89 L N 0.141 121.262 121.223 -0.169 0.000 2.567 89 L HA 0.097 4.437 4.340 0.000 0.000 0.225 89 L C 2.276 179.091 176.870 -0.092 0.000 1.119 89 L CA -0.140 54.632 54.840 -0.115 0.000 0.871 89 L CB 0.009 42.000 42.059 -0.113 0.000 1.036 89 L HN -0.041 nan 8.230 nan 0.000 0.459 90 R N 1.541 121.980 120.500 -0.102 0.000 2.113 90 R HA -0.168 4.172 4.340 0.000 0.000 0.244 90 R C -0.638 175.632 176.300 -0.050 0.000 1.142 90 R CA 2.049 58.104 56.100 -0.075 0.000 0.953 90 R CB -1.558 28.696 30.300 -0.077 0.000 0.860 90 R HN 0.142 nan 8.270 nan 0.000 0.438 91 P HA -0.097 nan 4.420 nan 0.000 0.215 91 P C 0.956 178.242 177.300 -0.024 0.000 1.157 91 P CA 2.003 65.084 63.100 -0.031 0.000 0.874 91 P CB -0.107 31.575 31.700 -0.031 0.000 0.790 92 T N -0.698 113.838 114.554 -0.029 0.000 2.857 92 T HA -0.039 4.311 4.350 0.000 0.000 0.266 92 T C 1.707 176.399 174.700 -0.013 0.000 1.048 92 T CA 0.935 63.023 62.100 -0.020 0.000 1.139 92 T CB -0.795 68.057 68.868 -0.026 0.000 0.874 92 T HN 0.051 nan 8.240 nan 0.000 0.455 93 L N 1.053 122.263 121.223 -0.021 0.000 2.093 93 L HA -0.086 4.254 4.340 0.000 0.000 0.208 93 L C 2.547 179.423 176.870 0.009 0.000 1.085 93 L CA 0.901 55.738 54.840 -0.006 0.000 0.755 93 L CB -0.605 41.442 42.059 -0.020 0.000 0.904 93 L HN 0.183 nan 8.230 nan 0.000 0.435 94 N N 0.044 118.743 118.700 -0.003 0.000 2.142 94 N HA -0.202 4.538 4.740 0.000 0.000 0.186 94 N C 1.770 177.283 175.510 0.005 0.000 1.023 94 N CA 1.179 54.230 53.050 0.001 0.000 0.852 94 N CB -0.118 38.364 38.487 -0.008 0.000 0.998 94 N HN 0.388 nan 8.380 nan 0.000 0.424 95 E N 0.715 120.917 120.200 0.003 0.000 2.058 95 E HA -0.117 4.233 4.350 0.000 0.000 0.194 95 E C 1.286 177.894 176.600 0.014 0.000 0.997 95 E CA 0.926 57.329 56.400 0.006 0.000 0.801 95 E CB -0.008 29.694 29.700 0.003 0.000 0.746 95 E HN 0.303 nan 8.360 nan 0.000 0.450 96 L N -0.540 120.697 121.223 0.023 0.000 2.592 96 L HA 0.281 4.621 4.340 0.000 0.000 0.227 96 L C 1.252 178.157 176.870 0.058 0.000 1.127 96 L CA 0.215 55.079 54.840 0.040 0.000 0.884 96 L CB 0.156 42.243 42.059 0.046 0.000 1.065 96 L HN 0.337 nan 8.230 nan 0.000 0.457 97 G N 1.775 110.604 108.800 0.048 0.000 2.273 97 G HA2 -0.287 3.673 3.960 0.000 0.000 0.280 97 G HA3 -0.287 3.673 3.960 0.000 0.000 0.280 97 G C 0.071 175.048 174.900 0.128 0.000 1.047 97 G CA -0.067 45.064 45.100 0.052 0.000 0.869 97 G HN 0.342 nan 8.290 nan 0.000 0.502 98 I N 1.233 121.897 120.570 0.156 0.000 2.352 98 I HA 0.252 4.422 4.170 0.000 0.000 0.290 98 I C 0.785 177.014 176.117 0.187 0.000 1.036 98 I CA -0.138 61.311 61.300 0.249 0.000 1.336 98 I CB 1.306 39.365 38.000 0.099 0.000 1.407 98 I HN 0.115 nan 8.210 nan 0.000 0.497 99 S N 4.013 119.887 115.700 0.291 0.000 2.554 99 S HA 0.285 4.755 4.470 0.000 0.000 0.278 99 S C 0.319 174.982 174.600 0.105 0.000 1.242 99 S CA -0.766 57.540 58.200 0.178 0.000 1.051 99 S CB 1.213 64.541 63.200 0.213 0.000 0.986 99 S HN 0.749 nan 8.310 nan 0.000 0.502 100 T N 1.154 115.749 114.554 0.067 0.000 2.860 100 T HA 0.242 4.592 4.350 0.000 0.000 0.299 100 T C -2.155 172.588 174.700 0.071 0.000 1.045 100 T CA -1.476 60.660 62.100 0.061 0.000 1.071 100 T CB 0.367 69.271 68.868 0.062 0.000 0.985 100 T HN 0.187 nan 8.240 nan 0.000 0.537 101 P HA -0.050 nan 4.420 nan 0.000 0.219 101 P C 1.154 178.487 177.300 0.056 0.000 1.146 101 P CA 0.899 64.027 63.100 0.047 0.000 0.808 101 P CB 0.076 31.791 31.700 0.026 0.000 0.779 102 E N -0.362 119.887 120.200 0.081 0.000 2.107 102 E HA -0.151 4.199 4.350 0.000 0.000 0.191 102 E C 1.893 178.526 176.600 0.054 0.000 0.982 102 E CA 1.053 57.495 56.400 0.069 0.000 0.809 102 E CB -0.653 29.104 29.700 0.095 0.000 0.756 102 E HN 0.385 nan 8.360 nan 0.000 0.459 103 E N 0.139 120.374 120.200 0.058 0.000 2.106 103 E HA -0.103 4.247 4.350 0.000 0.000 0.192 103 E C 1.717 178.349 176.600 0.053 0.000 0.984 103 E CA 0.727 57.157 56.400 0.050 0.000 0.806 103 E CB -0.040 29.692 29.700 0.053 0.000 0.750 103 E HN 0.233 nan 8.360 nan 0.000 0.458 104 L N -0.580 120.682 121.223 0.066 0.000 2.478 104 L HA 0.108 4.448 4.340 0.000 0.000 0.223 104 L C 1.343 178.241 176.870 0.047 0.000 1.140 104 L CA 0.408 55.289 54.840 0.069 0.000 0.842 104 L CB -0.176 41.940 42.059 0.096 0.000 0.953 104 L HN 0.298 nan 8.230 nan 0.000 0.452 105 G N 0.428 109.252 108.800 0.039 0.000 2.160 105 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 105 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 105 G C 0.610 175.523 174.900 0.021 0.000 1.022 105 G CA 0.116 45.232 45.100 0.027 0.000 0.741 105 G HN 0.336 nan 8.290 nan 0.000 0.508 106 L N 0.581 121.816 121.223 0.021 0.000 2.599 106 L HA 0.170 4.510 4.340 0.000 0.000 0.230 106 L C 1.565 178.432 176.870 -0.005 0.000 1.141 106 L CA 0.825 55.670 54.840 0.008 0.000 0.877 106 L CB 0.024 42.086 42.059 0.006 0.000 1.009 106 L HN 0.423 nan 8.230 nan 0.000 0.447 107 D N 0.070 120.469 120.400 -0.003 0.000 2.561 107 D HA 0.005 4.645 4.640 0.000 0.000 0.232 107 D C 0.730 177.024 176.300 -0.010 0.000 1.198 107 D CA -0.231 53.760 54.000 -0.015 0.000 0.826 107 D CB 0.036 40.829 40.800 -0.012 0.000 0.992 107 D HN 0.410 nan 8.370 nan 0.000 0.490 108 K N -0.171 120.226 120.400 -0.006 0.000 2.958 108 K HA 0.490 4.810 4.320 0.000 0.000 0.304 108 K C 0.451 177.046 176.600 -0.008 0.000 0.995 108 K CA -0.552 55.733 56.287 -0.004 0.000 1.492 108 K CB 0.289 32.790 32.500 0.001 0.000 1.842 108 K HN -0.018 nan 8.250 nan 0.000 0.725 109 V N 0.000 119.911 119.914 -0.006 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 109 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556