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 1aoi_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.562 176.600 -0.063 0.000 0.988 16 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 16 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 17 R N 1.000 121.485 120.500 -0.026 0.000 2.147 17 R HA 0.019 4.359 4.340 0.000 0.000 0.209 17 R C 0.268 176.472 176.300 -0.159 0.000 1.129 17 R CA 1.852 57.947 56.100 -0.007 0.000 0.914 17 R CB -0.013 30.364 30.300 0.129 0.000 0.771 17 R HN 0.697 nan 8.270 nan 0.000 0.474 18 H N -2.550 116.522 119.070 0.003 0.000 3.681 18 H HA 0.469 5.025 4.556 0.000 0.000 0.332 18 H C -0.941 174.390 175.328 0.004 0.000 1.668 18 H CA -0.473 55.577 56.048 0.004 0.000 1.170 18 H CB 0.771 30.536 29.762 0.004 0.000 1.645 18 H HN 0.188 nan 8.280 nan 0.000 0.703 19 R N 1.144 121.752 120.500 0.181 0.000 1.108 19 R HA -0.114 4.226 4.340 0.000 0.000 0.425 19 R C -1.463 174.870 176.300 0.055 0.000 1.347 19 R CA 0.064 56.216 56.100 0.088 0.000 1.080 19 R CB -0.115 30.224 30.300 0.065 0.000 3.248 19 R HN 0.557 nan 8.270 nan 0.000 0.507 20 K N 3.383 123.809 120.400 0.042 0.000 2.259 20 K HA 0.382 4.702 4.320 0.000 0.000 0.252 20 K C -0.209 176.405 176.600 0.023 0.000 0.936 20 K CA -0.473 55.831 56.287 0.029 0.000 0.810 20 K CB 1.786 34.302 32.500 0.027 0.000 1.143 20 K HN 0.406 nan 8.250 nan 0.000 0.427 21 V N 2.199 122.124 119.914 0.018 0.000 2.555 21 V HA 0.395 4.515 4.120 0.000 0.000 0.286 21 V C 0.008 176.111 176.094 0.014 0.000 1.044 21 V CA -0.626 61.683 62.300 0.015 0.000 1.026 21 V CB 0.315 32.146 31.823 0.012 0.000 0.981 21 V HN 0.535 nan 8.190 nan 0.000 0.480 22 L N 7.188 128.419 121.223 0.013 0.000 2.264 22 L HA 0.740 5.080 4.340 0.000 0.000 0.289 22 L C 0.411 177.288 176.870 0.012 0.000 1.044 22 L CA -0.306 54.542 54.840 0.013 0.000 0.807 22 L CB 0.882 42.949 42.059 0.013 0.000 1.192 22 L HN 0.958 nan 8.230 nan 0.000 0.425 23 R N 1.093 121.600 120.500 0.011 0.000 2.629 23 R HA 0.376 4.716 4.340 0.000 0.000 0.266 23 R C -0.748 175.559 176.300 0.011 0.000 1.051 23 R CA -0.881 55.225 56.100 0.011 0.000 0.895 23 R CB 1.165 31.471 30.300 0.010 0.000 1.246 23 R HN 0.434 nan 8.270 nan 0.000 0.459 24 D N 0.366 120.773 120.400 0.011 0.000 3.012 24 D HA -0.164 4.476 4.640 0.000 0.000 0.222 24 D C -0.001 176.306 176.300 0.012 0.000 1.167 24 D CA 1.345 55.352 54.000 0.012 0.000 0.854 24 D CB -0.510 40.296 40.800 0.010 0.000 1.107 24 D HN 0.714 nan 8.370 nan 0.000 0.421 25 N N 0.016 118.724 118.700 0.013 0.000 2.573 25 N HA -0.097 4.643 4.740 0.000 0.000 0.187 25 N C 1.707 177.227 175.510 0.016 0.000 1.107 25 N CA 0.216 53.274 53.050 0.014 0.000 0.918 25 N CB 0.027 38.522 38.487 0.014 0.000 0.966 25 N HN 0.442 nan 8.380 nan 0.000 0.448 26 I N 1.641 122.222 120.570 0.019 0.000 2.567 26 I HA -0.183 3.987 4.170 0.000 0.000 0.257 26 I C 1.509 177.639 176.117 0.021 0.000 1.184 26 I CA 1.189 62.502 61.300 0.023 0.000 1.451 26 I CB -0.267 37.748 38.000 0.025 0.000 1.089 26 I HN 0.116 nan 8.210 nan 0.000 0.441 27 Q N -0.247 119.562 119.800 0.016 0.000 2.482 27 Q HA 0.030 4.370 4.340 0.000 0.000 0.209 27 Q C 1.935 177.938 176.000 0.005 0.000 0.961 27 Q CA 0.738 56.547 55.803 0.011 0.000 0.945 27 Q CB -0.378 28.363 28.738 0.006 0.000 1.012 27 Q HN 0.516 nan 8.270 nan 0.000 0.515 28 G N 0.449 109.254 108.800 0.008 0.000 2.679 28 G HA2 -0.052 3.909 3.960 0.000 0.000 0.212 28 G HA3 -0.052 3.909 3.960 0.000 0.000 0.212 28 G C 0.719 175.623 174.900 0.006 0.000 1.137 28 G CA -0.116 44.988 45.100 0.006 0.000 0.787 28 G HN 0.168 nan 8.290 nan 0.000 0.534 29 I N 3.523 124.100 120.570 0.012 0.000 2.243 29 I HA 0.132 4.302 4.170 0.000 0.000 0.297 29 I C 0.989 177.112 176.117 0.010 0.000 1.161 29 I CA -0.667 60.643 61.300 0.017 0.000 1.298 29 I CB -0.937 37.080 38.000 0.029 0.000 1.475 29 I HN -0.024 nan 8.210 nan 0.000 0.561 30 T N 1.340 115.889 114.554 -0.007 0.000 2.900 30 T HA 0.109 4.459 4.350 0.000 0.000 0.307 30 T C 1.313 175.975 174.700 -0.064 0.000 1.065 30 T CA -0.488 61.589 62.100 -0.037 0.000 1.105 30 T CB 1.731 70.576 68.868 -0.039 0.000 0.979 30 T HN 0.587 nan 8.240 nan 0.000 0.544 31 K N 1.941 122.241 120.400 -0.166 0.000 2.034 31 K HA -0.115 4.205 4.320 0.000 0.000 0.214 31 K C -0.580 175.904 176.600 -0.193 0.000 1.051 31 K CA 1.650 57.709 56.287 -0.381 0.000 0.931 31 K CB -1.106 31.041 32.500 -0.587 0.000 0.715 31 K HN 0.556 nan 8.250 nan 0.000 0.446 32 P HA -0.144 nan 4.420 nan 0.000 0.217 32 P C 1.042 178.337 177.300 -0.009 0.000 1.150 32 P CA 1.818 64.888 63.100 -0.051 0.000 0.832 32 P CB -0.057 31.615 31.700 -0.048 0.000 0.787 33 A N 0.200 123.015 122.820 -0.008 0.000 1.902 33 A HA -0.144 4.176 4.320 0.000 0.000 0.217 33 A C 2.371 179.973 177.584 0.032 0.000 1.181 33 A CA 1.410 53.452 52.037 0.009 0.000 0.623 33 A CB -1.562 17.441 19.000 0.006 0.000 0.818 33 A HN 0.116 nan 8.150 nan 0.000 0.443 34 I N -1.217 119.389 120.570 0.061 0.000 2.286 34 I HA -0.225 3.945 4.170 0.000 0.000 0.248 34 I C 2.688 178.875 176.117 0.118 0.000 1.115 34 I CA 1.494 62.857 61.300 0.105 0.000 1.392 34 I CB -0.275 37.855 38.000 0.217 0.000 1.065 34 I HN 0.321 nan 8.210 nan 0.000 0.418 35 R N 0.862 121.449 120.500 0.145 0.000 2.120 35 R HA -0.132 4.208 4.340 0.000 0.000 0.234 35 R C 2.462 178.799 176.300 0.062 0.000 1.123 35 R CA 1.247 57.426 56.100 0.132 0.000 0.975 35 R CB -0.031 30.346 30.300 0.128 0.000 0.866 35 R HN 0.272 nan 8.270 nan 0.000 0.446 36 R N 0.037 120.562 120.500 0.041 0.000 2.066 36 R HA -0.108 4.232 4.340 0.000 0.000 0.232 36 R C 2.380 178.689 176.300 0.016 0.000 1.131 36 R CA 1.472 57.585 56.100 0.022 0.000 0.955 36 R CB -0.435 29.873 30.300 0.014 0.000 0.851 36 R HN 0.216 nan 8.270 nan 0.000 0.432 37 L N 0.340 121.572 121.223 0.015 0.000 2.013 37 L HA -0.256 4.084 4.340 0.000 0.000 0.212 37 L C 2.707 179.575 176.870 -0.003 0.000 1.073 37 L CA 1.595 56.435 54.840 0.000 0.000 0.753 37 L CB -0.609 41.447 42.059 -0.006 0.000 0.890 37 L HN 0.272 nan 8.230 nan 0.000 0.432 38 A N -0.406 122.418 122.820 0.006 0.000 1.908 38 A HA -0.218 4.102 4.320 0.000 0.000 0.218 38 A C 2.361 179.945 177.584 -0.001 0.000 1.181 38 A CA 1.518 53.554 52.037 -0.002 0.000 0.627 38 A CB -0.441 18.562 19.000 0.005 0.000 0.818 38 A HN 0.267 nan 8.150 nan 0.000 0.445 39 R N -0.586 119.918 120.500 0.007 0.000 2.083 39 R HA -0.145 4.195 4.340 0.000 0.000 0.237 39 R C 2.317 178.617 176.300 -0.000 0.000 1.137 39 R CA 1.800 57.904 56.100 0.005 0.000 0.951 39 R CB -0.855 29.451 30.300 0.010 0.000 0.851 39 R HN 0.693 nan 8.270 nan 0.000 0.434 40 R N 0.189 120.687 120.500 -0.002 0.000 2.120 40 R HA -0.075 4.265 4.340 0.000 0.000 0.234 40 R C 1.973 178.267 176.300 -0.010 0.000 1.123 40 R CA 1.559 57.656 56.100 -0.005 0.000 0.975 40 R CB -0.501 29.795 30.300 -0.007 0.000 0.866 40 R HN 0.322 nan 8.270 nan 0.000 0.446 41 G N -0.977 107.815 108.800 -0.013 0.000 2.776 41 G HA2 0.039 4.000 3.960 0.000 0.000 0.209 41 G HA3 0.039 4.000 3.960 0.000 0.000 0.209 41 G C 0.821 175.712 174.900 -0.014 0.000 1.145 41 G CA 0.424 45.514 45.100 -0.018 0.000 0.791 41 G HN 0.566 nan 8.290 nan 0.000 0.530 42 G N -1.235 107.560 108.800 -0.010 0.000 2.153 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 42 G C 0.206 175.101 174.900 -0.008 0.000 0.994 42 G CA 0.180 45.276 45.100 -0.008 0.000 0.698 42 G HN 0.730 nan 8.290 nan 0.000 0.521 43 V N 0.753 120.662 119.914 -0.009 0.000 2.432 43 V HA 0.331 4.452 4.120 0.000 0.000 0.271 43 V C 1.553 177.645 176.094 -0.004 0.000 1.046 43 V CA 0.697 62.991 62.300 -0.010 0.000 0.945 43 V CB 1.522 33.336 31.823 -0.016 0.000 0.992 43 V HN 0.425 nan 8.190 nan 0.000 0.471 44 K N 4.492 124.889 120.400 -0.004 0.000 2.166 44 K HA 0.147 4.467 4.320 0.000 0.000 0.201 44 K C 0.981 177.583 176.600 0.003 0.000 1.052 44 K CA 0.577 56.864 56.287 0.000 0.000 0.969 44 K CB 0.364 32.863 32.500 -0.001 0.000 0.761 44 K HN 0.585 nan 8.250 nan 0.000 0.459 45 R N 0.413 120.912 120.500 -0.003 0.000 2.744 45 R HA 0.477 4.817 4.340 0.000 0.000 0.279 45 R C -1.450 174.841 176.300 -0.015 0.000 0.977 45 R CA -0.604 55.495 56.100 -0.001 0.000 0.906 45 R CB 1.486 31.784 30.300 -0.002 0.000 1.197 45 R HN 0.036 nan 8.270 nan 0.000 0.463 46 I N 1.665 122.227 120.570 -0.014 0.000 2.499 46 I HA 0.193 4.363 4.170 0.000 0.000 0.288 46 I C -0.054 176.020 176.117 -0.071 0.000 1.048 46 I CA -0.801 60.464 61.300 -0.060 0.000 1.062 46 I CB 2.115 40.075 38.000 -0.066 0.000 1.238 46 I HN 0.530 nan 8.210 nan 0.000 0.426 47 S N 3.617 119.252 115.700 -0.109 0.000 2.564 47 S HA 0.182 4.652 4.470 0.000 0.000 0.278 47 S C 1.453 175.972 174.600 -0.135 0.000 1.333 47 S CA 0.190 58.336 58.200 -0.090 0.000 1.048 47 S CB 1.292 64.442 63.200 -0.082 0.000 0.900 47 S HN 0.874 nan 8.310 nan 0.000 0.505 48 G N 3.420 112.204 108.800 -0.026 0.000 2.501 48 G HA2 -0.091 3.869 3.960 0.000 0.000 0.220 48 G HA3 -0.091 3.869 3.960 0.000 0.000 0.220 48 G C 1.023 175.925 174.900 0.004 0.000 1.114 48 G CA 0.542 45.678 45.100 0.059 0.000 0.757 48 G HN 0.745 nan 8.290 nan 0.000 0.559 49 L N 0.458 121.638 121.223 -0.073 0.000 2.591 49 L HA 0.198 4.538 4.340 0.000 0.000 0.228 49 L C 2.204 178.993 176.870 -0.136 0.000 1.133 49 L CA -0.366 54.437 54.840 -0.062 0.000 0.880 49 L CB -0.028 42.007 42.059 -0.040 0.000 1.033 49 L HN 0.112 nan 8.230 nan 0.000 0.450 50 I N -0.563 119.820 120.570 -0.311 0.000 2.394 50 I HA -0.254 3.917 4.170 0.000 0.000 0.251 50 I C 2.393 178.308 176.117 -0.336 0.000 1.136 50 I CA 1.646 62.727 61.300 -0.364 0.000 1.425 50 I CB -0.708 36.990 38.000 -0.503 0.000 1.079 50 I HN 0.246 nan 8.210 nan 0.000 0.425 51 Y N 1.164 121.462 120.300 -0.004 0.000 2.181 51 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 51 Y C 2.622 178.520 175.900 -0.002 0.000 1.146 51 Y CA 0.863 58.961 58.100 -0.004 0.000 1.164 51 Y CB -0.738 37.720 38.460 -0.003 0.000 0.982 51 Y HN 0.126 nan 8.280 nan 0.000 0.515 52 E N 0.225 120.490 120.200 0.109 0.000 2.107 52 E HA -0.134 4.216 4.350 0.000 0.000 0.191 52 E C 2.075 178.693 176.600 0.030 0.000 0.982 52 E CA 0.680 57.120 56.400 0.067 0.000 0.809 52 E CB -0.108 29.625 29.700 0.055 0.000 0.756 52 E HN 0.484 nan 8.360 nan 0.000 0.459 53 E N 0.284 120.484 120.200 -0.001 0.000 2.038 53 E HA -0.134 4.216 4.350 0.000 0.000 0.195 53 E C 2.125 178.722 176.600 -0.004 0.000 1.000 53 E CA 1.522 57.915 56.400 -0.012 0.000 0.803 53 E CB -0.417 29.261 29.700 -0.038 0.000 0.750 53 E HN 0.255 nan 8.360 nan 0.000 0.448 54 T N 1.386 115.934 114.554 -0.011 0.000 2.720 54 T HA -0.167 4.183 4.350 0.000 0.000 0.268 54 T C 1.963 176.676 174.700 0.021 0.000 1.037 54 T CA 1.378 63.477 62.100 -0.001 0.000 1.144 54 T CB -0.201 68.669 68.868 0.003 0.000 0.864 54 T HN 0.169 nan 8.240 nan 0.000 0.444 55 R N 0.619 121.143 120.500 0.039 0.000 2.080 55 R HA -0.065 4.275 4.340 0.000 0.000 0.236 55 R C 2.989 179.311 176.300 0.037 0.000 1.137 55 R CA 1.506 57.631 56.100 0.042 0.000 0.943 55 R CB -1.009 29.321 30.300 0.049 0.000 0.846 55 R HN 0.487 nan 8.270 nan 0.000 0.431 56 G N 0.621 109.440 108.800 0.032 0.000 2.476 56 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 56 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 56 G C 1.506 176.429 174.900 0.039 0.000 1.164 56 G CA 1.002 46.120 45.100 0.031 0.000 0.768 56 G HN 0.159 nan 8.290 nan 0.000 0.560 57 V N 0.605 120.539 119.914 0.033 0.000 2.287 57 V HA -0.169 3.951 4.120 0.000 0.000 0.248 57 V C 2.725 178.865 176.094 0.077 0.000 1.053 57 V CA 1.847 64.173 62.300 0.043 0.000 1.027 57 V CB -0.442 31.391 31.823 0.017 0.000 0.646 57 V HN 0.368 nan 8.190 nan 0.000 0.447 58 L N 0.098 121.356 121.223 0.059 0.000 2.056 58 L HA -0.149 4.191 4.340 0.000 0.000 0.207 58 L C 2.404 179.352 176.870 0.130 0.000 1.078 58 L CA 2.095 56.988 54.840 0.089 0.000 0.749 58 L CB -0.809 41.276 42.059 0.043 0.000 0.901 58 L HN 0.208 nan 8.230 nan 0.000 0.433 59 K N -1.020 119.430 120.400 0.084 0.000 2.044 59 K HA -0.196 4.124 4.320 0.000 0.000 0.210 59 K C 1.902 178.547 176.600 0.075 0.000 1.049 59 K CA 2.135 58.464 56.287 0.070 0.000 0.927 59 K CB -0.204 32.324 32.500 0.046 0.000 0.713 59 K HN 0.314 nan 8.250 nan 0.000 0.443 60 V N 0.798 120.760 119.914 0.080 0.000 2.358 60 V HA -0.229 3.891 4.120 0.000 0.000 0.246 60 V C 1.976 178.119 176.094 0.082 0.000 1.047 60 V CA 1.809 64.148 62.300 0.066 0.000 1.035 60 V CB -0.573 31.288 31.823 0.064 0.000 0.658 60 V HN 0.319 nan 8.190 nan 0.000 0.452 61 F N 0.366 120.315 119.950 -0.001 0.000 2.095 61 F HA -0.210 4.317 4.527 0.000 0.000 0.298 61 F C 2.080 177.878 175.800 -0.003 0.000 1.104 61 F CA 1.785 59.783 58.000 -0.003 0.000 1.232 61 F CB -0.241 38.756 39.000 -0.005 0.000 0.987 61 F HN 0.014 nan 8.300 nan 0.000 0.475 62 L N 0.080 121.386 121.223 0.138 0.000 2.017 62 L HA -0.219 4.121 4.340 0.000 0.000 0.208 62 L C 2.413 179.251 176.870 -0.052 0.000 1.073 62 L CA 1.834 56.696 54.840 0.037 0.000 0.745 62 L CB -0.769 41.353 42.059 0.104 0.000 0.894 62 L HN 0.190 nan 8.230 nan 0.000 0.432 63 E N -0.060 120.124 120.200 -0.026 0.000 2.085 63 E HA -0.232 4.118 4.350 0.000 0.000 0.194 63 E C 1.893 178.449 176.600 -0.073 0.000 0.994 63 E CA 1.439 57.819 56.400 -0.035 0.000 0.801 63 E CB -0.207 29.483 29.700 -0.017 0.000 0.743 63 E HN 0.488 nan 8.360 nan 0.000 0.453 64 N N 0.494 119.123 118.700 -0.118 0.000 2.058 64 N HA -0.133 4.608 4.740 0.000 0.000 0.191 64 N C 2.034 177.441 175.510 -0.171 0.000 1.037 64 N CA 1.335 54.298 53.050 -0.144 0.000 0.848 64 N CB -0.606 37.779 38.487 -0.170 0.000 1.021 64 N HN 0.042 nan 8.380 nan 0.000 0.422 65 V N 1.567 121.314 119.914 -0.277 0.000 2.295 65 V HA -0.152 3.968 4.120 0.000 0.000 0.246 65 V C 2.292 178.328 176.094 -0.097 0.000 1.049 65 V CA 1.244 63.411 62.300 -0.222 0.000 1.024 65 V CB -0.628 31.008 31.823 -0.312 0.000 0.648 65 V HN 0.203 nan 8.190 nan 0.000 0.447 66 I N 0.039 120.560 120.570 -0.081 0.000 2.163 66 I HA -0.282 3.888 4.170 0.000 0.000 0.243 66 I C 2.817 178.924 176.117 -0.016 0.000 1.085 66 I CA 2.070 63.351 61.300 -0.032 0.000 1.347 66 I CB -0.454 37.533 38.000 -0.021 0.000 1.044 66 I HN 0.267 nan 8.210 nan 0.000 0.408 67 R N 1.193 121.674 120.500 -0.031 0.000 2.097 67 R HA -0.237 4.103 4.340 0.000 0.000 0.236 67 R C 1.943 178.233 176.300 -0.017 0.000 1.135 67 R CA 2.467 58.552 56.100 -0.025 0.000 0.934 67 R CB -0.306 29.971 30.300 -0.038 0.000 0.846 67 R HN 0.273 nan 8.270 nan 0.000 0.431 68 D N 0.313 120.704 120.400 -0.016 0.000 2.092 68 D HA -0.163 4.477 4.640 0.000 0.000 0.193 68 D C 1.854 178.229 176.300 0.125 0.000 0.994 68 D CA 1.730 55.735 54.000 0.008 0.000 0.828 68 D CB -0.564 40.266 40.800 0.050 0.000 0.963 68 D HN 0.453 nan 8.370 nan 0.000 0.450 69 A N 0.703 123.613 122.820 0.150 0.000 1.873 69 A HA -0.202 4.118 4.320 0.000 0.000 0.218 69 A C 2.568 180.254 177.584 0.169 0.000 1.193 69 A CA 1.827 53.981 52.037 0.195 0.000 0.629 69 A CB -0.982 18.063 19.000 0.075 0.000 0.826 69 A HN 0.171 nan 8.150 nan 0.000 0.447 70 V N -0.185 119.779 119.914 0.084 0.000 2.490 70 V HA -0.217 3.903 4.120 0.000 0.000 0.250 70 V C 2.716 178.847 176.094 0.062 0.000 1.061 70 V CA 2.385 64.723 62.300 0.064 0.000 1.064 70 V CB -1.138 30.703 31.823 0.030 0.000 0.670 70 V HN 0.662 nan 8.190 nan 0.000 0.461 71 T N -1.065 113.504 114.554 0.025 0.000 2.746 71 T HA -0.204 4.146 4.350 0.000 0.000 0.267 71 T C 1.775 176.474 174.700 -0.002 0.000 1.039 71 T CA 1.689 63.768 62.100 -0.035 0.000 1.142 71 T CB -0.369 68.415 68.868 -0.139 0.000 0.866 71 T HN 0.442 nan 8.240 nan 0.000 0.444 72 Y N 1.951 122.290 120.300 0.064 0.000 2.207 72 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 72 Y C 2.907 178.883 175.900 0.126 0.000 1.156 72 Y CA 1.032 59.191 58.100 0.099 0.000 1.182 72 Y CB -1.105 37.432 38.460 0.129 0.000 0.979 72 Y HN 0.215 nan 8.280 nan 0.000 0.521 73 T N -0.501 114.199 114.554 0.243 0.000 2.668 73 T HA -0.178 4.172 4.350 0.000 0.000 0.262 73 T C 1.697 176.467 174.700 0.117 0.000 1.045 73 T CA 1.631 63.824 62.100 0.156 0.000 1.152 73 T CB -0.327 68.602 68.868 0.102 0.000 0.864 73 T HN 0.375 nan 8.240 nan 0.000 0.419 74 E N 0.309 120.562 120.200 0.089 0.000 2.130 74 E HA -0.240 4.110 4.350 0.000 0.000 0.196 74 E C 2.160 178.791 176.600 0.052 0.000 0.998 74 E CA 1.060 57.492 56.400 0.053 0.000 0.806 74 E CB -0.285 29.436 29.700 0.036 0.000 0.738 74 E HN 0.545 nan 8.360 nan 0.000 0.459 75 H N 0.267 119.353 119.070 0.027 0.000 2.421 75 H HA 0.001 4.557 4.556 0.000 0.000 0.298 75 H C 1.603 176.957 175.328 0.045 0.000 1.087 75 H CA 1.425 57.488 56.048 0.025 0.000 1.330 75 H CB 0.195 29.968 29.762 0.019 0.000 1.388 75 H HN 0.135 nan 8.280 nan 0.000 0.526 76 A N 0.635 123.507 122.820 0.087 0.000 2.259 76 A HA 0.071 4.391 4.320 0.000 0.000 0.208 76 A C 1.038 178.618 177.584 -0.005 0.000 1.201 76 A CA 0.291 52.362 52.037 0.057 0.000 0.824 76 A CB -0.198 18.882 19.000 0.133 0.000 0.838 76 A HN 0.483 nan 8.150 nan 0.000 0.485 77 K N -1.003 119.377 120.400 -0.034 0.000 3.071 77 K HA -0.175 4.145 4.320 0.000 0.000 0.265 77 K C -0.129 176.470 176.600 -0.002 0.000 1.060 77 K CA 0.842 57.111 56.287 -0.030 0.000 0.767 77 K CB -1.093 31.378 32.500 -0.048 0.000 1.241 77 K HN 0.644 nan 8.250 nan 0.000 0.486 78 R N 0.009 120.520 120.500 0.018 0.000 2.782 78 R HA 0.351 4.691 4.340 0.000 0.000 0.258 78 R C 0.761 177.074 176.300 0.021 0.000 1.055 78 R CA -0.764 55.350 56.100 0.023 0.000 1.065 78 R CB 0.850 31.173 30.300 0.038 0.000 1.172 78 R HN 0.007 nan 8.270 nan 0.000 0.510 79 K N -0.001 120.408 120.400 0.016 0.000 2.402 79 K HA 0.169 4.489 4.320 0.000 0.000 0.204 79 K C -0.536 176.072 176.600 0.013 0.000 1.056 79 K CA 0.256 56.550 56.287 0.012 0.000 1.069 79 K CB 1.468 33.970 32.500 0.004 0.000 0.888 79 K HN 0.422 nan 8.250 nan 0.000 0.546 80 T N 1.592 116.157 114.554 0.019 0.000 2.809 80 T HA 0.251 4.601 4.350 0.000 0.000 0.284 80 T C -0.267 174.449 174.700 0.025 0.000 0.992 80 T CA -0.537 61.574 62.100 0.018 0.000 0.957 80 T CB 2.166 71.043 68.868 0.014 0.000 0.942 80 T HN -0.236 nan 8.240 nan 0.000 0.439 81 V N 4.822 124.750 119.914 0.022 0.000 2.470 81 V HA 0.336 4.456 4.120 0.000 0.000 0.276 81 V C 1.207 177.308 176.094 0.011 0.000 1.040 81 V CA -0.587 61.728 62.300 0.024 0.000 1.008 81 V CB 0.244 32.078 31.823 0.019 0.000 0.990 81 V HN 1.066 nan 8.190 nan 0.000 0.477 82 T N 2.318 116.876 114.554 0.005 0.000 2.912 82 T HA 0.613 4.963 4.350 0.000 0.000 0.280 82 T C 1.290 175.962 174.700 -0.047 0.000 0.989 82 T CA -0.059 62.033 62.100 -0.013 0.000 0.995 82 T CB 1.806 70.665 68.868 -0.014 0.000 1.077 82 T HN 0.661 nan 8.240 nan 0.000 0.531 83 A N 0.959 123.756 122.820 -0.038 0.000 1.933 83 A HA 0.005 4.325 4.320 0.000 0.000 0.218 83 A C 2.351 179.833 177.584 -0.171 0.000 1.175 83 A CA 1.226 53.228 52.037 -0.058 0.000 0.628 83 A CB -0.931 18.108 19.000 0.065 0.000 0.814 83 A HN 0.743 nan 8.150 nan 0.000 0.444 84 M N 0.386 119.852 119.600 -0.225 0.000 2.108 84 M HA -0.153 4.327 4.480 0.000 0.000 0.261 84 M C 1.465 177.352 176.300 -0.687 0.000 1.066 84 M CA 1.442 56.419 55.300 -0.538 0.000 1.107 84 M CB -1.512 30.838 32.600 -0.416 0.000 1.356 84 M HN 0.383 nan 8.290 nan 0.000 0.406 85 D N -0.093 120.139 120.400 -0.280 0.000 2.087 85 D HA -0.123 4.517 4.640 0.000 0.000 0.192 85 D C 2.260 178.480 176.300 -0.134 0.000 0.993 85 D CA 1.321 55.249 54.000 -0.119 0.000 0.828 85 D CB -0.485 40.332 40.800 0.028 0.000 0.968 85 D HN 0.182 nan 8.370 nan 0.000 0.448 86 V N 0.945 120.781 119.914 -0.131 0.000 2.287 86 V HA -0.223 3.897 4.120 0.000 0.000 0.248 86 V C 2.726 178.735 176.094 -0.142 0.000 1.053 86 V CA 1.142 63.374 62.300 -0.114 0.000 1.027 86 V CB -0.595 31.145 31.823 -0.139 0.000 0.646 86 V HN 0.050 nan 8.190 nan 0.000 0.447 87 V N -0.975 118.800 119.914 -0.232 0.000 2.332 87 V HA -0.274 3.846 4.120 0.000 0.000 0.248 87 V C 2.272 178.291 176.094 -0.126 0.000 1.055 87 V CA 2.110 64.289 62.300 -0.203 0.000 1.038 87 V CB -0.773 30.893 31.823 -0.261 0.000 0.651 87 V HN 0.523 nan 8.190 nan 0.000 0.450 88 Y N 0.525 120.712 120.300 -0.188 0.000 2.220 88 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 88 Y C 2.541 178.358 175.900 -0.139 0.000 1.129 88 Y CA 0.581 58.499 58.100 -0.303 0.000 1.161 88 Y CB -1.469 36.494 38.460 -0.829 0.000 0.997 88 Y HN 0.185 nan 8.280 nan 0.000 0.522 89 A N 0.260 123.145 122.820 0.107 0.000 1.908 89 A HA -0.164 4.156 4.320 0.000 0.000 0.218 89 A C 2.311 179.942 177.584 0.078 0.000 1.181 89 A CA 1.698 53.852 52.037 0.196 0.000 0.627 89 A CB -1.172 17.915 19.000 0.145 0.000 0.818 89 A HN 0.464 nan 8.150 nan 0.000 0.445 90 L N -0.930 120.307 121.223 0.024 0.000 2.093 90 L HA -0.160 4.180 4.340 0.000 0.000 0.208 90 L C 2.605 179.499 176.870 0.040 0.000 1.085 90 L CA 1.742 56.588 54.840 0.009 0.000 0.755 90 L CB -0.374 41.686 42.059 0.001 0.000 0.904 90 L HN 0.417 nan 8.230 nan 0.000 0.435 91 K N 0.152 120.593 120.400 0.067 0.000 2.097 91 K HA -0.164 4.156 4.320 0.000 0.000 0.206 91 K C 2.313 178.954 176.600 0.068 0.000 1.049 91 K CA 1.061 57.393 56.287 0.075 0.000 0.933 91 K CB 0.090 32.652 32.500 0.103 0.000 0.717 91 K HN 0.221 nan 8.250 nan 0.000 0.442 92 R N 0.442 120.996 120.500 0.089 0.000 2.082 92 R HA -0.161 4.179 4.340 0.000 0.000 0.234 92 R C 2.251 178.574 176.300 0.039 0.000 1.136 92 R CA 1.738 57.885 56.100 0.078 0.000 0.935 92 R CB -0.434 29.933 30.300 0.111 0.000 0.842 92 R HN 0.390 nan 8.270 nan 0.000 0.430 93 Q N -0.329 119.483 119.800 0.021 0.000 2.508 93 Q HA -0.043 4.297 4.340 0.000 0.000 0.214 93 Q C 0.681 176.693 176.000 0.020 0.000 0.979 93 Q CA 0.802 56.604 55.803 -0.001 0.000 0.911 93 Q CB 0.202 28.910 28.738 -0.050 0.000 0.969 93 Q HN 0.677 nan 8.270 nan 0.000 0.504 94 G N 1.434 110.252 108.800 0.029 0.000 2.182 94 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 94 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 94 G C 0.333 175.255 174.900 0.036 0.000 1.042 94 G CA 0.315 45.433 45.100 0.031 0.000 0.775 94 G HN 0.299 nan 8.290 nan 0.000 0.501 95 R N 0.143 120.669 120.500 0.043 0.000 2.662 95 R HA 0.293 4.633 4.340 0.000 0.000 0.396 95 R C 0.893 177.210 176.300 0.027 0.000 1.096 95 R CA 0.284 56.417 56.100 0.055 0.000 1.081 95 R CB 0.126 30.499 30.300 0.123 0.000 1.382 95 R HN 0.300 nan 8.270 nan 0.000 0.580 96 T N 1.425 115.987 114.554 0.012 0.000 2.427 96 T HA -0.186 4.164 4.350 0.000 0.000 0.200 96 T C -0.287 174.395 174.700 -0.031 0.000 1.034 96 T CA 0.796 62.899 62.100 0.005 0.000 1.177 96 T CB 0.045 68.903 68.868 -0.017 0.000 0.993 96 T HN 0.053 nan 8.240 nan 0.000 0.447 97 L N 5.404 126.653 121.223 0.043 0.000 2.322 97 L HA 0.569 4.909 4.340 0.000 0.000 0.281 97 L C -1.191 175.839 176.870 0.267 0.000 1.014 97 L CA -0.787 54.099 54.840 0.077 0.000 0.815 97 L CB 0.935 43.021 42.059 0.046 0.000 1.247 97 L HN 0.459 nan 8.230 nan 0.000 0.421 98 Y N 3.566 123.926 120.300 0.100 0.000 2.387 98 Y HA 0.641 5.191 4.550 0.000 0.000 0.330 98 Y C 1.240 177.236 175.900 0.161 0.000 1.133 98 Y CA -0.992 57.168 58.100 0.101 0.000 1.152 98 Y CB 1.876 40.374 38.460 0.063 0.000 1.215 98 Y HN 0.750 nan 8.280 nan 0.000 0.466 99 G N 1.183 110.137 108.800 0.256 0.000 2.211 99 G HA2 -0.234 3.726 3.960 0.000 0.000 0.201 99 G HA3 -0.234 3.726 3.960 0.000 0.000 0.201 99 G C -0.137 174.697 174.900 -0.111 0.000 0.997 99 G CA -0.409 44.743 45.100 0.087 0.000 0.652 99 G HN 0.416 nan 8.290 nan 0.000 0.500 100 F N 1.444 121.400 119.950 0.010 0.000 2.818 100 F HA 0.539 5.066 4.527 0.000 0.000 0.369 100 F C 1.275 177.046 175.800 -0.049 0.000 1.327 100 F CA -0.139 57.848 58.000 -0.021 0.000 1.211 100 F CB 1.201 40.185 39.000 -0.026 0.000 1.036 100 F HN 0.877 nan 8.300 nan 0.000 0.510 101 G N 0.901 109.733 108.800 0.053 0.000 2.401 101 G HA2 -0.056 3.904 3.960 0.000 0.000 0.283 101 G HA3 -0.056 3.904 3.960 0.000 0.000 0.283 101 G C 0.553 175.457 174.900 0.007 0.000 1.117 101 G CA -0.241 44.864 45.100 0.009 0.000 1.051 101 G HN 0.831 nan 8.290 nan 0.000 0.510 102 G N 0.000 108.812 108.800 0.019 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.121 45.100 0.035 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925