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 2o3f_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATGGLAIIQS XXHXLPPSER KLADYILAHP HXAIESTVNE ISALANSSDA DATA SEQUENCE AVIRLCXSLG LKGFQDLXXR VAGDLAKPTF QG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 3 T N -1.418 113.103 114.554 -0.054 0.000 2.654 3 T HA 0.863 5.213 4.350 0.000 0.000 0.289 3 T C 0.962 175.610 174.700 -0.086 0.000 1.062 3 T CA 0.065 62.119 62.100 -0.077 0.000 1.041 3 T CB 1.058 69.900 68.868 -0.043 0.000 1.417 3 T HN 2.468 nan 8.240 nan 0.000 0.510 4 G N -0.931 107.797 108.800 -0.121 0.000 2.176 4 G HA2 -0.141 3.819 3.960 0.000 0.000 0.253 4 G HA3 -0.141 3.819 3.960 0.000 0.000 0.253 4 G C 1.118 175.937 174.900 -0.135 0.000 0.979 4 G CA 0.509 45.548 45.100 -0.101 0.000 0.641 4 G HN 1.464 nan 8.290 nan 0.000 0.530 5 G N 0.422 109.112 108.800 -0.183 0.000 2.418 5 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 5 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 5 G C 1.787 176.589 174.900 -0.163 0.000 1.158 5 G CA 1.276 46.281 45.100 -0.157 0.000 0.771 5 G HN 0.608 nan 8.290 nan 0.000 0.545 6 L N 0.449 121.510 121.223 -0.269 0.000 2.109 6 L HA 0.037 4.377 4.340 0.000 0.000 0.207 6 L C 3.392 180.212 176.870 -0.084 0.000 1.086 6 L CA 0.827 55.538 54.840 -0.214 0.000 0.760 6 L CB -0.342 41.499 42.059 -0.365 0.000 0.910 6 L HN 0.309 nan 8.230 nan 0.000 0.437 7 A N 0.958 123.742 122.820 -0.061 0.000 1.877 7 A HA -0.217 4.104 4.320 0.000 0.000 0.216 7 A C 2.242 179.832 177.584 0.010 0.000 1.186 7 A CA 1.812 53.873 52.037 0.039 0.000 0.620 7 A CB -0.748 18.303 19.000 0.085 0.000 0.822 7 A HN 0.529 nan 8.150 nan 0.000 0.443 8 I N -1.939 118.621 120.570 -0.017 0.000 2.226 8 I HA -0.219 3.951 4.170 0.000 0.000 0.245 8 I C 2.122 178.231 176.117 -0.012 0.000 1.100 8 I CA 1.881 63.174 61.300 -0.012 0.000 1.374 8 I CB -0.368 37.621 38.000 -0.018 0.000 1.057 8 I HN 0.289 nan 8.210 nan 0.000 0.413 9 I N 0.970 121.526 120.570 -0.023 0.000 2.202 9 I HA -0.255 3.915 4.170 0.000 0.000 0.242 9 I C 2.778 178.879 176.117 -0.026 0.000 1.091 9 I CA 1.537 62.824 61.300 -0.021 0.000 1.368 9 I CB -0.508 37.478 38.000 -0.023 0.000 1.058 9 I HN 0.342 nan 8.210 nan 0.000 0.410 10 Q N 1.728 121.518 119.800 -0.016 0.000 2.061 10 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 10 Q C 1.526 177.523 176.000 -0.004 0.000 0.984 10 Q CA 1.681 57.477 55.803 -0.010 0.000 0.846 10 Q CB -0.306 28.448 28.738 0.026 0.000 0.902 10 Q HN 0.615 nan 8.270 nan 0.000 0.421 17 P HA 0.168 nan 4.420 nan 0.000 0.270 17 P C -2.168 175.137 177.300 0.008 0.000 1.223 17 P CA -1.041 62.065 63.100 0.009 0.000 0.785 17 P CB 0.066 31.770 31.700 0.006 0.000 0.923 18 P HA -0.255 nan 4.420 nan 0.000 0.216 18 P C 1.557 178.860 177.300 0.005 0.000 1.157 18 P CA 2.152 65.258 63.100 0.010 0.000 0.880 18 P CB -0.337 31.368 31.700 0.009 0.000 0.791 19 S N -1.011 114.689 115.700 0.000 0.000 2.383 19 S HA -0.139 4.331 4.470 0.000 0.000 0.227 19 S C 1.826 176.423 174.600 -0.006 0.000 1.026 19 S CA 1.091 59.287 58.200 -0.006 0.000 0.981 19 S CB -1.055 62.138 63.200 -0.012 0.000 0.818 19 S HN 0.057 nan 8.310 nan 0.000 0.472 20 E N 1.175 121.373 120.200 -0.003 0.000 2.152 20 E HA 0.110 4.460 4.350 0.000 0.000 0.192 20 E C 2.202 178.805 176.600 0.004 0.000 0.983 20 E CA 0.473 56.873 56.400 -0.000 0.000 0.818 20 E CB -0.260 29.441 29.700 0.001 0.000 0.758 20 E HN 0.332 nan 8.360 nan 0.000 0.467 21 R N 1.049 121.550 120.500 0.002 0.000 2.081 21 R HA -0.079 4.261 4.340 0.000 0.000 0.235 21 R C 1.775 178.082 176.300 0.012 0.000 1.131 21 R CA 1.364 57.462 56.100 -0.003 0.000 0.960 21 R CB -0.056 30.243 30.300 -0.002 0.000 0.856 21 R HN 0.109 nan 8.270 nan 0.000 0.436 22 K N 0.223 120.636 120.400 0.022 0.000 2.063 22 K HA -0.128 4.193 4.320 0.000 0.000 0.208 22 K C 2.241 178.884 176.600 0.071 0.000 1.048 22 K CA 1.349 57.662 56.287 0.042 0.000 0.928 22 K CB -0.175 32.341 32.500 0.028 0.000 0.713 22 K HN 0.138 nan 8.250 nan 0.000 0.442 23 L N 0.374 121.627 121.223 0.049 0.000 2.017 23 L HA -0.184 4.156 4.340 0.000 0.000 0.208 23 L C 2.569 179.501 176.870 0.103 0.000 1.073 23 L CA 1.240 56.124 54.840 0.073 0.000 0.745 23 L CB -0.519 41.557 42.059 0.028 0.000 0.894 23 L HN 0.211 nan 8.230 nan 0.000 0.432 24 A N -0.344 122.509 122.820 0.055 0.000 1.933 24 A HA -0.233 4.087 4.320 0.000 0.000 0.218 24 A C 1.899 179.500 177.584 0.028 0.000 1.175 24 A CA 2.006 54.064 52.037 0.034 0.000 0.628 24 A CB -0.515 18.481 19.000 -0.007 0.000 0.814 24 A HN 0.362 nan 8.150 nan 0.000 0.444 25 D N -1.849 118.572 120.400 0.034 0.000 2.144 25 D HA -0.129 4.511 4.640 0.000 0.000 0.200 25 D C 1.651 177.969 176.300 0.031 0.000 0.978 25 D CA 1.355 55.366 54.000 0.019 0.000 0.833 25 D CB -0.404 40.415 40.800 0.031 0.000 0.961 25 D HN 0.617 nan 8.370 nan 0.000 0.470 26 Y N 1.109 121.429 120.300 0.033 0.000 2.163 26 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 26 Y C 2.179 178.130 175.900 0.086 0.000 1.136 26 Y CA 1.243 59.392 58.100 0.082 0.000 1.147 26 Y CB -0.225 38.286 38.460 0.085 0.000 0.987 26 Y HN -0.112 nan 8.280 nan 0.000 0.509 27 I N -0.309 120.352 120.570 0.151 0.000 2.179 27 I HA -0.345 3.825 4.170 0.000 0.000 0.242 27 I C 2.236 178.322 176.117 -0.052 0.000 1.088 27 I CA 1.374 62.730 61.300 0.094 0.000 1.357 27 I CB -0.469 37.611 38.000 0.133 0.000 1.051 27 I HN 0.238 nan 8.210 nan 0.000 0.409 28 L N 0.392 121.575 121.223 -0.067 0.000 2.083 28 L HA -0.189 4.151 4.340 0.000 0.000 0.209 28 L C 2.762 179.526 176.870 -0.178 0.000 1.083 28 L CA 1.292 56.073 54.840 -0.098 0.000 0.752 28 L CB -0.674 41.344 42.059 -0.069 0.000 0.899 28 L HN 0.249 nan 8.230 nan 0.000 0.433 29 A N -1.620 121.028 122.820 -0.287 0.000 1.968 29 A HA -0.096 4.224 4.320 0.000 0.000 0.217 29 A C 1.019 178.114 177.584 -0.816 0.000 1.169 29 A CA 0.991 52.716 52.037 -0.520 0.000 0.638 29 A CB -0.201 18.452 19.000 -0.578 0.000 0.812 29 A HN 0.434 nan 8.150 nan 0.000 0.446 30 H N -1.217 117.651 119.070 -0.337 0.000 2.439 30 H HA 0.193 4.749 4.556 0.000 0.000 0.230 30 H C -2.077 173.183 175.328 -0.115 0.000 1.420 30 H CA -1.264 54.630 56.048 -0.257 0.000 1.305 30 H CB 0.522 29.997 29.762 -0.477 0.000 1.667 30 H HN 0.388 nan 8.280 nan 0.000 0.515 31 P HA -0.125 nan 4.420 nan 0.000 0.219 31 P C 0.443 177.667 177.300 -0.127 0.000 1.150 31 P CA 0.864 63.893 63.100 -0.119 0.000 0.814 31 P CB 0.552 32.115 31.700 -0.228 0.000 0.787 35 I N -0.310 120.274 120.570 0.024 0.000 3.111 35 I HA 0.117 4.287 4.170 0.000 0.000 0.272 35 I C 1.021 177.132 176.117 -0.011 0.000 1.268 35 I CA 1.826 63.093 61.300 -0.055 0.000 1.467 35 I CB -0.166 37.791 38.000 -0.071 0.000 1.087 35 I HN 0.469 nan 8.210 nan 0.000 0.467 36 E N 1.130 121.361 120.200 0.053 0.000 2.609 36 E HA 0.363 4.713 4.350 0.000 0.000 0.208 36 E C -0.404 176.252 176.600 0.093 0.000 1.013 36 E CA -0.507 55.930 56.400 0.061 0.000 1.093 36 E CB 0.311 30.048 29.700 0.062 0.000 1.129 36 E HN 0.279 nan 8.360 nan 0.000 0.450 37 S N 0.872 116.659 115.700 0.145 0.000 2.532 37 S HA 0.390 4.860 4.470 0.000 0.000 0.301 37 S C 0.001 174.762 174.600 0.268 0.000 1.083 37 S CA -0.729 57.581 58.200 0.183 0.000 1.025 37 S CB 1.737 65.065 63.200 0.214 0.000 1.056 37 S HN 0.434 nan 8.310 nan 0.000 0.494 38 T N -0.843 113.810 114.554 0.165 0.000 2.788 38 T HA 0.293 4.643 4.350 0.000 0.000 0.287 38 T C 1.454 176.174 174.700 0.033 0.000 1.007 38 T CA -0.680 61.508 62.100 0.148 0.000 1.005 38 T CB 0.244 69.145 68.868 0.055 0.000 1.012 38 T HN 0.189 nan 8.240 nan 0.000 0.530 39 V N 1.981 121.846 119.914 -0.081 0.000 2.332 39 V HA -0.213 3.907 4.120 0.000 0.000 0.248 39 V C 2.741 178.688 176.094 -0.244 0.000 1.055 39 V CA 2.345 64.427 62.300 -0.363 0.000 1.038 39 V CB -1.295 30.382 31.823 -0.242 0.000 0.651 39 V HN 0.891 nan 8.190 nan 0.000 0.450 40 N N -0.471 118.152 118.700 -0.129 0.000 2.104 40 N HA -0.212 4.528 4.740 0.000 0.000 0.190 40 N C 1.880 177.324 175.510 -0.111 0.000 1.024 40 N CA 1.520 54.508 53.050 -0.103 0.000 0.853 40 N CB -0.099 38.351 38.487 -0.062 0.000 1.008 40 N HN 0.602 nan 8.380 nan 0.000 0.424 41 E N 0.497 120.642 120.200 -0.090 0.000 2.047 41 E HA -0.146 4.205 4.350 0.000 0.000 0.191 41 E C 1.906 178.416 176.600 -0.150 0.000 0.987 41 E CA 0.674 57.020 56.400 -0.090 0.000 0.799 41 E CB 0.010 29.688 29.700 -0.036 0.000 0.752 41 E HN 0.253 nan 8.360 nan 0.000 0.449 42 I N 1.118 121.593 120.570 -0.160 0.000 2.286 42 I HA -0.260 3.910 4.170 0.000 0.000 0.248 42 I C 2.307 178.277 176.117 -0.246 0.000 1.115 42 I CA 1.378 62.556 61.300 -0.202 0.000 1.392 42 I CB -0.186 37.722 38.000 -0.153 0.000 1.065 42 I HN 0.053 nan 8.210 nan 0.000 0.418 43 S N 0.515 116.079 115.700 -0.227 0.000 2.383 43 S HA -0.068 4.402 4.470 0.000 0.000 0.227 43 S C 2.256 176.760 174.600 -0.160 0.000 1.026 43 S CA 0.720 58.811 58.200 -0.182 0.000 0.981 43 S CB -0.992 62.111 63.200 -0.162 0.000 0.818 43 S HN 0.437 nan 8.310 nan 0.000 0.472 44 A N 2.171 124.896 122.820 -0.159 0.000 1.902 44 A HA 0.137 4.458 4.320 0.000 0.000 0.217 44 A C 2.325 179.795 177.584 -0.191 0.000 1.181 44 A CA 1.433 53.385 52.037 -0.142 0.000 0.623 44 A CB -0.946 17.984 19.000 -0.118 0.000 0.818 44 A HN 0.527 nan 8.150 nan 0.000 0.443 45 L N -0.911 120.128 121.223 -0.307 0.000 2.083 45 L HA -0.173 4.168 4.340 0.000 0.000 0.209 45 L C 2.774 179.376 176.870 -0.447 0.000 1.083 45 L CA 1.078 55.609 54.840 -0.516 0.000 0.752 45 L CB -0.312 41.134 42.059 -1.021 0.000 0.899 45 L HN 0.429 nan 8.230 nan 0.000 0.433 46 A N -1.081 121.550 122.820 -0.315 0.000 2.251 46 A HA -0.052 4.269 4.320 0.000 0.000 0.209 46 A C 0.950 178.502 177.584 -0.054 0.000 1.187 46 A CA 0.200 52.173 52.037 -0.107 0.000 0.823 46 A CB -0.379 18.595 19.000 -0.042 0.000 0.846 46 A HN 0.537 nan 8.150 nan 0.000 0.486 47 N N -0.411 118.241 118.700 -0.081 0.000 2.705 47 N HA -0.163 4.578 4.740 0.000 0.000 0.255 47 N C -0.038 175.445 175.510 -0.044 0.000 1.008 47 N CA 0.993 54.012 53.050 -0.053 0.000 0.742 47 N CB -1.397 37.074 38.487 -0.027 0.000 0.906 47 N HN 0.582 nan 8.380 nan 0.000 0.541 48 S N -1.350 114.314 115.700 -0.061 0.000 3.137 48 S HA 0.851 5.321 4.470 0.000 0.000 0.292 48 S C -0.346 174.216 174.600 -0.063 0.000 1.041 48 S CA 0.302 58.470 58.200 -0.053 0.000 0.956 48 S CB 0.949 64.119 63.200 -0.050 0.000 1.360 48 S HN 0.747 nan 8.310 nan 0.000 0.690 49 S N -0.141 115.519 115.700 -0.065 0.000 2.671 49 S HA 0.521 4.991 4.470 0.000 0.000 0.299 49 S C -0.215 174.332 174.600 -0.088 0.000 1.116 49 S CA -0.564 57.595 58.200 -0.068 0.000 0.912 49 S CB 1.125 64.296 63.200 -0.049 0.000 1.130 49 S HN 0.581 nan 8.310 nan 0.000 0.501 50 D N 1.354 121.702 120.400 -0.087 0.000 2.123 50 D HA -0.017 4.623 4.640 0.000 0.000 0.196 50 D C 2.182 178.432 176.300 -0.084 0.000 0.992 50 D CA 1.945 55.884 54.000 -0.101 0.000 0.833 50 D CB -0.765 39.986 40.800 -0.081 0.000 0.954 50 D HN 0.709 nan 8.370 nan 0.000 0.455 51 A N 0.898 123.683 122.820 -0.058 0.000 1.933 51 A HA -0.056 4.265 4.320 0.000 0.000 0.218 51 A C 2.294 179.853 177.584 -0.042 0.000 1.175 51 A CA 2.143 54.154 52.037 -0.043 0.000 0.628 51 A CB -0.651 18.331 19.000 -0.030 0.000 0.814 51 A HN 0.238 nan 8.150 nan 0.000 0.444 52 A N -0.585 122.206 122.820 -0.048 0.000 1.969 52 A HA 0.048 4.369 4.320 0.000 0.000 0.218 52 A C 2.186 179.739 177.584 -0.051 0.000 1.169 52 A CA 1.646 53.658 52.037 -0.042 0.000 0.635 52 A CB -0.760 18.215 19.000 -0.041 0.000 0.810 52 A HN 0.371 nan 8.150 nan 0.000 0.445 53 V N 0.481 120.340 119.914 -0.092 0.000 2.358 53 V HA -0.228 3.892 4.120 0.000 0.000 0.246 53 V C 2.413 178.473 176.094 -0.057 0.000 1.047 53 V CA 1.655 63.878 62.300 -0.128 0.000 1.035 53 V CB -0.664 30.982 31.823 -0.295 0.000 0.658 53 V HN 0.494 nan 8.190 nan 0.000 0.452 54 I N -0.176 120.364 120.570 -0.049 0.000 2.179 54 I HA -0.170 4.001 4.170 0.000 0.000 0.242 54 I C 2.644 178.765 176.117 0.007 0.000 1.088 54 I CA 1.512 62.808 61.300 -0.006 0.000 1.357 54 I CB -1.330 36.664 38.000 -0.010 0.000 1.051 54 I HN 0.292 nan 8.210 nan 0.000 0.409 55 R N 0.178 120.675 120.500 -0.004 0.000 2.103 55 R HA -0.216 4.124 4.340 0.000 0.000 0.242 55 R C 2.249 178.555 176.300 0.009 0.000 1.142 55 R CA 1.330 57.431 56.100 0.001 0.000 0.960 55 R CB -0.757 29.540 30.300 -0.005 0.000 0.858 55 R HN 0.254 nan 8.270 nan 0.000 0.439 56 L N 1.158 122.387 121.223 0.010 0.000 2.012 56 L HA -0.152 4.188 4.340 0.000 0.000 0.210 56 L C 1.081 177.974 176.870 0.038 0.000 1.073 56 L CA 1.506 56.360 54.840 0.023 0.000 0.748 56 L CB -0.456 41.621 42.059 0.029 0.000 0.891 56 L HN 0.134 nan 8.230 nan 0.000 0.431 60 L N 1.940 123.171 121.223 0.014 0.000 2.591 60 L HA 0.338 4.679 4.340 0.000 0.000 0.228 60 L C 1.571 178.446 176.870 0.007 0.000 1.133 60 L CA 0.753 55.599 54.840 0.010 0.000 0.880 60 L CB -0.274 41.791 42.059 0.011 0.000 1.033 60 L HN 0.589 nan 8.230 nan 0.000 0.450 61 G N 0.678 109.484 108.800 0.009 0.000 2.136 61 G HA2 -0.253 3.708 3.960 0.000 0.000 0.242 61 G HA3 -0.253 3.708 3.960 0.000 0.000 0.242 61 G C 0.064 174.967 174.900 0.005 0.000 0.989 61 G CA -0.134 44.970 45.100 0.006 0.000 0.682 61 G HN 0.222 nan 8.290 nan 0.000 0.522 62 L N -0.537 120.691 121.223 0.009 0.000 2.375 62 L HA 0.499 4.839 4.340 0.000 0.000 0.268 62 L C 1.561 178.439 176.870 0.014 0.000 1.058 62 L CA -1.266 53.578 54.840 0.007 0.000 0.803 62 L CB 0.901 42.966 42.059 0.010 0.000 1.212 62 L HN -0.193 nan 8.230 nan 0.000 0.451 63 K N 1.142 121.547 120.400 0.009 0.000 2.365 63 K HA 0.214 4.535 4.320 0.000 0.000 0.199 63 K C 0.585 177.201 176.600 0.027 0.000 1.045 63 K CA 0.455 56.750 56.287 0.013 0.000 0.962 63 K CB 0.116 32.619 32.500 0.005 0.000 0.759 63 K HN 0.876 nan 8.250 nan 0.000 0.469 64 G N -0.456 108.369 108.800 0.042 0.000 2.345 64 G HA2 -0.029 3.931 3.960 0.000 0.000 0.285 64 G HA3 -0.029 3.931 3.960 0.000 0.000 0.285 64 G C -0.447 174.528 174.900 0.125 0.000 1.297 64 G CA -0.596 44.554 45.100 0.083 0.000 0.875 64 G HN -0.063 nan 8.290 nan 0.000 0.506 65 F N 0.753 120.698 119.950 -0.009 0.000 2.259 65 F HA 0.084 4.611 4.527 0.000 0.000 0.298 65 F C 2.888 178.682 175.800 -0.009 0.000 1.088 65 F CA 2.222 60.217 58.000 -0.008 0.000 1.358 65 F CB 0.021 39.017 39.000 -0.006 0.000 1.040 65 F HN 0.353 nan 8.300 nan 0.000 0.505 66 Q N 0.080 119.851 119.800 -0.048 0.000 2.061 66 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 66 Q C 1.947 177.857 176.000 -0.150 0.000 0.984 66 Q CA 1.935 57.659 55.803 -0.132 0.000 0.846 66 Q CB -0.856 27.857 28.738 -0.042 0.000 0.902 66 Q HN 0.426 nan 8.270 nan 0.000 0.421 67 D N 0.536 120.884 120.400 -0.087 0.000 2.104 67 D HA -0.095 4.546 4.640 0.000 0.000 0.194 67 D C 1.173 177.403 176.300 -0.116 0.000 0.994 67 D CA 0.342 54.296 54.000 -0.078 0.000 0.830 67 D CB -0.188 40.591 40.800 -0.035 0.000 0.959 67 D HN 0.097 nan 8.370 nan 0.000 0.452 72 V N 1.656 121.459 119.914 -0.185 0.000 2.307 72 V HA -0.194 3.926 4.120 0.000 0.000 0.245 72 V C 2.476 178.438 176.094 -0.220 0.000 1.045 72 V CA 2.482 64.648 62.300 -0.223 0.000 1.024 72 V CB -0.534 31.173 31.823 -0.194 0.000 0.651 72 V HN 0.474 nan 8.190 nan 0.000 0.449 73 A N 0.601 123.321 122.820 -0.166 0.000 1.917 73 A HA -0.194 4.126 4.320 0.000 0.000 0.219 73 A C 2.421 179.941 177.584 -0.107 0.000 1.182 73 A CA 2.232 54.197 52.037 -0.121 0.000 0.633 73 A CB -1.350 17.596 19.000 -0.089 0.000 0.819 73 A HN 0.560 nan 8.150 nan 0.000 0.448 74 G N -0.553 108.179 108.800 -0.114 0.000 2.440 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 74 G C 1.193 176.028 174.900 -0.108 0.000 1.154 74 G CA 1.275 46.321 45.100 -0.089 0.000 0.767 74 G HN 0.468 nan 8.290 nan 0.000 0.552 75 D N 0.412 120.673 120.400 -0.232 0.000 2.117 75 D HA -0.027 4.613 4.640 0.000 0.000 0.198 75 D C 2.643 178.818 176.300 -0.209 0.000 0.982 75 D CA 0.389 54.136 54.000 -0.421 0.000 0.828 75 D CB -0.251 39.965 40.800 -0.973 0.000 0.967 75 D HN 0.293 nan 8.370 nan 0.000 0.464 76 L N 0.451 121.569 121.223 -0.174 0.000 2.265 76 L HA -0.085 4.255 4.340 0.000 0.000 0.215 76 L C 2.370 179.275 176.870 0.058 0.000 1.117 76 L CA 0.750 55.569 54.840 -0.036 0.000 0.782 76 L CB -0.334 41.654 42.059 -0.118 0.000 0.914 76 L HN -0.031 nan 8.230 nan 0.000 0.441 77 A N -0.061 122.777 122.820 0.030 0.000 1.969 77 A HA -0.088 4.232 4.320 0.000 0.000 0.218 77 A C 1.121 178.751 177.584 0.077 0.000 1.169 77 A CA 0.727 52.793 52.037 0.048 0.000 0.635 77 A CB -0.231 18.782 19.000 0.021 0.000 0.810 77 A HN 0.277 nan 8.150 nan 0.000 0.445 78 K N 0.067 120.539 120.400 0.120 0.000 2.326 78 K HA 0.225 4.545 4.320 0.000 0.000 0.275 78 K C -2.018 174.661 176.600 0.133 0.000 1.018 78 K CA -1.649 54.726 56.287 0.147 0.000 0.962 78 K CB 0.468 33.114 32.500 0.243 0.000 0.953 78 K HN -0.052 nan 8.250 nan 0.000 0.475 79 P HA -0.201 nan 4.420 nan 0.000 0.217 79 P C 0.833 178.126 177.300 -0.010 0.000 1.151 79 P CA 1.401 64.520 63.100 0.031 0.000 0.849 79 P CB 0.086 31.792 31.700 0.010 0.000 0.787 80 T N -1.691 112.832 114.554 -0.051 0.000 2.802 80 T HA -0.166 4.184 4.350 0.000 0.000 0.269 80 T C 0.783 175.193 174.700 -0.484 0.000 1.062 80 T CA 1.358 63.288 62.100 -0.282 0.000 1.133 80 T CB -0.780 67.868 68.868 -0.366 0.000 0.852 80 T HN 0.145 nan 8.240 nan 0.000 0.485 81 F N 0.986 120.935 119.950 -0.003 0.000 2.735 81 F HA 0.317 4.844 4.527 0.000 0.000 0.308 81 F C 0.705 176.514 175.800 0.017 0.000 1.112 81 F CA -0.823 57.173 58.000 -0.006 0.000 1.235 81 F CB 0.326 39.310 39.000 -0.026 0.000 1.027 81 F HN 0.054 nan 8.300 nan 0.000 0.528 82 Q N 0.433 120.315 119.800 0.138 0.000 2.266 82 Q HA 0.720 5.060 4.340 0.000 0.000 0.261 82 Q C 0.042 176.081 176.000 0.065 0.000 0.985 82 Q CA -0.824 55.050 55.803 0.117 0.000 0.873 82 Q CB 2.565 31.361 28.738 0.097 0.000 1.306 82 Q HN 0.210 nan 8.270 nan 0.000 0.447 83 G N 0.000 108.839 108.800 0.064 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 45.154 45.100 0.090 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925