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 2fj7_1_F DATA FIRST_RESID 19 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.302 176.300 0.004 0.000 0.893 19 R CA 0.000 56.102 56.100 0.004 0.000 0.921 19 R CB 0.000 30.302 30.300 0.003 0.000 0.687 20 K N 2.197 122.599 120.400 0.004 0.000 2.201 20 K HA 0.343 4.663 4.320 0.000 0.000 0.278 20 K C -0.023 176.579 176.600 0.004 0.000 1.027 20 K CA -0.528 55.762 56.287 0.004 0.000 0.909 20 K CB 1.618 34.120 32.500 0.004 0.000 1.062 20 K HN 0.002 nan 8.250 nan 0.000 0.465 21 V N 6.199 126.115 119.914 0.004 0.000 2.506 21 V HA -0.073 4.047 4.120 0.000 0.000 0.296 21 V C 0.396 176.492 176.094 0.005 0.000 1.004 21 V CA 0.336 62.638 62.300 0.004 0.000 1.150 21 V CB -0.311 31.514 31.823 0.004 0.000 0.911 21 V HN 0.666 nan 8.190 nan 0.000 0.476 22 L N 7.798 129.024 121.223 0.005 0.000 2.290 22 L HA 0.642 4.982 4.340 0.000 0.000 0.284 22 L C 0.381 177.254 176.870 0.006 0.000 1.078 22 L CA 0.009 54.852 54.840 0.006 0.000 0.815 22 L CB 0.619 42.682 42.059 0.006 0.000 1.162 22 L HN 0.828 nan 8.230 nan 0.000 0.435 23 R N 1.440 121.944 120.500 0.007 0.000 2.633 23 R HA 0.362 4.702 4.340 0.000 0.000 0.256 23 R C -1.317 174.988 176.300 0.008 0.000 1.131 23 R CA -1.025 55.079 56.100 0.007 0.000 0.994 23 R CB 0.804 31.108 30.300 0.006 0.000 1.261 23 R HN 0.421 nan 8.270 nan 0.000 0.446 24 D N 1.318 121.724 120.400 0.009 0.000 2.872 24 D HA -0.125 4.515 4.640 0.000 0.000 0.248 24 D C -0.570 175.737 176.300 0.012 0.000 1.104 24 D CA 0.930 54.936 54.000 0.011 0.000 0.784 24 D CB -0.611 40.195 40.800 0.010 0.000 1.036 24 D HN 0.793 nan 8.370 nan 0.000 0.426 25 N N 0.301 119.009 118.700 0.014 0.000 2.205 25 N HA 0.054 4.794 4.740 0.000 0.000 0.201 25 N C 1.511 177.033 175.510 0.018 0.000 1.128 25 N CA -0.303 52.756 53.050 0.015 0.000 0.867 25 N CB 0.503 38.999 38.487 0.014 0.000 0.996 25 N HN 0.311 nan 8.380 nan 0.000 0.503 26 I N 1.490 122.072 120.570 0.019 0.000 3.334 26 I HA -0.071 4.099 4.170 0.000 0.000 0.282 26 I C 1.644 177.776 176.117 0.024 0.000 1.313 26 I CA 1.012 62.326 61.300 0.023 0.000 1.396 26 I CB -0.017 37.996 38.000 0.023 0.000 1.054 26 I HN -0.046 nan 8.210 nan 0.000 0.495 27 Q N -0.234 119.579 119.800 0.022 0.000 2.391 27 Q HA 0.253 4.593 4.340 0.000 0.000 0.211 27 Q C 2.095 178.109 176.000 0.024 0.000 0.908 27 Q CA 0.876 56.693 55.803 0.023 0.000 0.920 27 Q CB -0.179 28.570 28.738 0.019 0.000 1.056 27 Q HN 0.522 nan 8.270 nan 0.000 0.523 28 G N 0.831 109.644 108.800 0.021 0.000 2.535 28 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 28 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 28 G C 0.779 175.693 174.900 0.024 0.000 1.122 28 G CA 0.072 45.184 45.100 0.021 0.000 0.769 28 G HN 0.187 nan 8.290 nan 0.000 0.549 29 I N 3.369 123.955 120.570 0.027 0.000 2.270 29 I HA 0.077 4.247 4.170 0.000 0.000 0.294 29 I C 1.310 177.452 176.117 0.042 0.000 1.164 29 I CA -0.675 60.643 61.300 0.030 0.000 1.680 29 I CB -1.488 36.528 38.000 0.027 0.000 1.494 29 I HN 0.019 nan 8.210 nan 0.000 0.767 30 T N 0.529 115.108 114.554 0.041 0.000 2.946 30 T HA -0.023 4.327 4.350 0.000 0.000 0.311 30 T C 1.436 176.185 174.700 0.081 0.000 1.063 30 T CA -0.253 61.877 62.100 0.050 0.000 1.139 30 T CB 1.346 70.236 68.868 0.036 0.000 0.994 30 T HN 0.551 nan 8.240 nan 0.000 0.547 31 K N 2.961 123.425 120.400 0.108 0.000 2.089 31 K HA -0.132 4.188 4.320 0.000 0.000 0.210 31 K C -1.010 175.700 176.600 0.184 0.000 1.048 31 K CA 1.959 58.372 56.287 0.210 0.000 0.926 31 K CB -1.529 31.016 32.500 0.074 0.000 0.714 31 K HN 0.493 nan 8.250 nan 0.000 0.448 32 P HA -0.187 nan 4.420 nan 0.000 0.208 32 P C 1.241 178.581 177.300 0.067 0.000 1.180 32 P CA 2.458 65.603 63.100 0.074 0.000 0.935 32 P CB -0.300 31.426 31.700 0.043 0.000 0.785 33 A N -0.691 122.158 122.820 0.048 0.000 1.892 33 A HA -0.228 4.093 4.320 0.000 0.000 0.218 33 A C 2.200 179.796 177.584 0.020 0.000 1.188 33 A CA 2.106 54.160 52.037 0.029 0.000 0.631 33 A CB -1.913 17.100 19.000 0.023 0.000 0.822 33 A HN 0.159 nan 8.150 nan 0.000 0.447 34 I N -0.120 120.469 120.570 0.032 0.000 2.381 34 I HA -0.346 3.824 4.170 0.000 0.000 0.255 34 I C 2.610 178.698 176.117 -0.048 0.000 1.140 34 I CA 1.958 63.253 61.300 -0.009 0.000 1.404 34 I CB -0.413 37.594 38.000 0.013 0.000 1.075 34 I HN 0.550 nan 8.210 nan 0.000 0.433 35 R N 1.238 121.746 120.500 0.013 0.000 2.090 35 R HA 0.013 4.353 4.340 0.000 0.000 0.219 35 R C 2.324 178.622 176.300 -0.004 0.000 1.100 35 R CA 0.382 56.485 56.100 0.006 0.000 0.991 35 R CB -0.357 30.002 30.300 0.098 0.000 0.893 35 R HN 0.169 nan 8.270 nan 0.000 0.443 36 R N 0.966 121.472 120.500 0.010 0.000 2.113 36 R HA -0.143 4.197 4.340 0.000 0.000 0.244 36 R C 2.382 178.675 176.300 -0.012 0.000 1.142 36 R CA 2.080 58.183 56.100 0.004 0.000 0.953 36 R CB -0.679 29.626 30.300 0.009 0.000 0.860 36 R HN 0.286 nan 8.270 nan 0.000 0.438 37 L N 0.184 121.393 121.223 -0.023 0.000 1.943 37 L HA -0.166 4.174 4.340 0.000 0.000 0.215 37 L C 2.668 179.513 176.870 -0.042 0.000 1.074 37 L CA 1.448 56.267 54.840 -0.035 0.000 0.759 37 L CB -0.944 41.084 42.059 -0.051 0.000 0.888 37 L HN 0.186 nan 8.230 nan 0.000 0.433 38 A N -0.332 122.453 122.820 -0.059 0.000 2.183 38 A HA -0.278 4.042 4.320 0.000 0.000 0.224 38 A C 2.334 179.892 177.584 -0.043 0.000 1.169 38 A CA 1.848 53.846 52.037 -0.065 0.000 0.674 38 A CB -0.560 18.383 19.000 -0.095 0.000 0.812 38 A HN 0.350 nan 8.150 nan 0.000 0.481 39 R N -0.998 119.484 120.500 -0.029 0.000 2.052 39 R HA -0.014 4.326 4.340 0.000 0.000 0.226 39 R C 2.266 178.554 176.300 -0.020 0.000 1.145 39 R CA 1.362 57.451 56.100 -0.019 0.000 0.952 39 R CB -0.970 29.324 30.300 -0.009 0.000 0.847 39 R HN 0.695 nan 8.270 nan 0.000 0.431 40 R N 0.397 120.885 120.500 -0.020 0.000 2.154 40 R HA -0.133 4.207 4.340 0.000 0.000 0.248 40 R C 1.842 178.126 176.300 -0.025 0.000 1.155 40 R CA 1.848 57.936 56.100 -0.019 0.000 0.979 40 R CB -0.595 29.693 30.300 -0.019 0.000 0.869 40 R HN 0.350 nan 8.270 nan 0.000 0.452 41 G N -1.169 107.611 108.800 -0.034 0.000 2.848 41 G HA2 0.102 4.062 3.960 0.000 0.000 0.208 41 G HA3 0.102 4.062 3.960 0.000 0.000 0.208 41 G C 0.660 175.541 174.900 -0.032 0.000 1.152 41 G CA 0.331 45.408 45.100 -0.038 0.000 0.789 41 G HN 0.572 nan 8.290 nan 0.000 0.531 42 G N -1.072 107.713 108.800 -0.026 0.000 2.256 42 G HA2 -0.153 3.807 3.960 0.000 0.000 0.272 42 G HA3 -0.153 3.807 3.960 0.000 0.000 0.272 42 G C -0.113 174.773 174.900 -0.022 0.000 1.076 42 G CA 0.090 45.178 45.100 -0.021 0.000 0.882 42 G HN 0.699 nan 8.290 nan 0.000 0.497 43 V N -0.067 119.832 119.914 -0.025 0.000 2.581 43 V HA 0.602 4.722 4.120 0.000 0.000 0.303 43 V C 1.164 177.248 176.094 -0.017 0.000 1.041 43 V CA 0.140 62.424 62.300 -0.027 0.000 0.907 43 V CB 1.823 33.621 31.823 -0.042 0.000 0.994 43 V HN 0.446 nan 8.190 nan 0.000 0.442 44 K N 2.852 123.245 120.400 -0.011 0.000 2.274 44 K HA 0.283 4.603 4.320 0.000 0.000 0.219 44 K C 0.813 177.417 176.600 0.005 0.000 1.058 44 K CA -0.267 56.019 56.287 -0.002 0.000 0.920 44 K CB 0.348 32.848 32.500 -0.001 0.000 1.124 44 K HN 0.443 nan 8.250 nan 0.000 0.464 45 R N 1.646 122.149 120.500 0.005 0.000 2.229 45 R HA 0.356 4.696 4.340 0.000 0.000 0.328 45 R C -1.156 175.152 176.300 0.014 0.000 1.009 45 R CA -0.099 56.010 56.100 0.016 0.000 0.864 45 R CB 0.497 30.806 30.300 0.014 0.000 1.085 45 R HN 0.225 nan 8.270 nan 0.000 0.453 46 I N 3.359 123.952 120.570 0.038 0.000 2.382 46 I HA 0.238 4.408 4.170 0.000 0.000 0.285 46 I C 0.622 176.808 176.117 0.115 0.000 1.007 46 I CA -0.740 60.576 61.300 0.028 0.000 1.142 46 I CB 1.666 39.648 38.000 -0.029 0.000 1.289 46 I HN 0.670 nan 8.210 nan 0.000 0.453 47 S N 4.341 120.085 115.700 0.075 0.000 2.816 47 S HA 0.083 4.553 4.470 0.000 0.000 0.250 47 S C 1.332 176.086 174.600 0.256 0.000 1.422 47 S CA 0.953 59.220 58.200 0.112 0.000 0.976 47 S CB 0.598 63.832 63.200 0.057 0.000 0.939 47 S HN 0.838 nan 8.310 nan 0.000 0.567 48 G N -0.716 108.199 108.800 0.191 0.000 2.747 48 G HA2 0.177 4.137 3.960 0.000 0.000 0.202 48 G HA3 0.177 4.137 3.960 0.000 0.000 0.202 48 G C 1.310 176.339 174.900 0.216 0.000 1.090 48 G CA -0.004 45.231 45.100 0.225 0.000 0.779 48 G HN 0.569 nan 8.290 nan 0.000 0.535 49 L N 1.057 122.356 121.223 0.126 0.000 2.201 49 L HA -0.014 4.326 4.340 0.000 0.000 0.212 49 L C 2.576 179.508 176.870 0.103 0.000 1.105 49 L CA 0.027 54.920 54.840 0.090 0.000 0.775 49 L CB -0.294 41.794 42.059 0.050 0.000 0.913 49 L HN 0.085 nan 8.230 nan 0.000 0.440 50 I N -0.016 120.616 120.570 0.104 0.000 2.064 50 I HA -0.376 3.794 4.170 0.000 0.000 0.234 50 I C 2.502 178.604 176.117 -0.024 0.000 1.019 50 I CA 2.001 63.295 61.300 -0.010 0.000 1.301 50 I CB -1.393 36.519 38.000 -0.146 0.000 1.017 50 I HN 0.200 nan 8.210 nan 0.000 0.392 51 Y N 0.687 120.983 120.300 -0.006 0.000 2.265 51 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 51 Y C 2.570 178.467 175.900 -0.004 0.000 1.222 51 Y CA 1.930 60.026 58.100 -0.005 0.000 1.226 51 Y CB -0.798 37.659 38.460 -0.004 0.000 0.968 51 Y HN 0.376 nan 8.280 nan 0.000 0.540 52 E N -0.052 120.226 120.200 0.131 0.000 2.052 52 E HA -0.089 4.261 4.350 0.000 0.000 0.192 52 E C 2.083 178.703 176.600 0.033 0.000 0.958 52 E CA 0.866 57.310 56.400 0.073 0.000 0.835 52 E CB -0.274 29.464 29.700 0.063 0.000 0.811 52 E HN 0.164 nan 8.360 nan 0.000 0.462 53 E N -0.009 120.205 120.200 0.023 0.000 2.233 53 E HA -0.271 4.079 4.350 0.000 0.000 0.210 53 E C 1.734 178.326 176.600 -0.014 0.000 1.046 53 E CA 2.255 58.657 56.400 0.003 0.000 0.844 53 E CB -0.687 29.011 29.700 -0.005 0.000 0.741 53 E HN 0.325 nan 8.360 nan 0.000 0.465 54 T N -0.046 114.489 114.554 -0.032 0.000 2.588 54 T HA -0.131 4.219 4.350 0.000 0.000 0.261 54 T C 1.712 176.399 174.700 -0.021 0.000 1.069 54 T CA 1.527 63.597 62.100 -0.049 0.000 1.172 54 T CB -0.271 68.546 68.868 -0.085 0.000 0.863 54 T HN 0.217 nan 8.240 nan 0.000 0.408 55 R N 0.482 120.980 120.500 -0.004 0.000 2.189 55 R HA -0.164 4.176 4.340 0.000 0.000 0.252 55 R C 2.558 178.869 176.300 0.017 0.000 1.134 55 R CA 1.741 57.849 56.100 0.012 0.000 0.954 55 R CB -1.078 29.238 30.300 0.027 0.000 0.890 55 R HN 0.476 nan 8.270 nan 0.000 0.443 56 G N -0.243 108.567 108.800 0.017 0.000 2.882 56 G HA2 0.007 3.967 3.960 0.000 0.000 0.206 56 G HA3 0.007 3.967 3.960 0.000 0.000 0.206 56 G C 1.073 175.986 174.900 0.022 0.000 1.155 56 G CA 0.089 45.202 45.100 0.020 0.000 0.800 56 G HN 0.226 nan 8.290 nan 0.000 0.524 57 V N -0.139 119.785 119.914 0.017 0.000 2.908 57 V HA 0.144 4.264 4.120 0.000 0.000 0.240 57 V C 2.387 178.514 176.094 0.055 0.000 1.117 57 V CA 0.872 63.185 62.300 0.022 0.000 1.133 57 V CB 0.266 32.082 31.823 -0.010 0.000 0.857 57 V HN 0.307 nan 8.190 nan 0.000 0.478 58 L N 0.737 121.982 121.223 0.037 0.000 2.131 58 L HA -0.110 4.230 4.340 0.000 0.000 0.210 58 L C 2.304 179.251 176.870 0.128 0.000 1.092 58 L CA 2.274 57.158 54.840 0.073 0.000 0.759 58 L CB -0.807 41.265 42.059 0.022 0.000 0.903 58 L HN 0.217 nan 8.230 nan 0.000 0.435 59 K N -0.778 119.669 120.400 0.078 0.000 2.097 59 K HA -0.084 4.236 4.320 0.000 0.000 0.205 59 K C 1.827 178.468 176.600 0.068 0.000 1.050 59 K CA 1.575 57.899 56.287 0.063 0.000 0.938 59 K CB 0.003 32.526 32.500 0.039 0.000 0.718 59 K HN 0.363 nan 8.250 nan 0.000 0.442 60 V N 1.134 121.096 119.914 0.080 0.000 2.719 60 V HA -0.166 3.955 4.120 0.000 0.000 0.252 60 V C 1.903 178.061 176.094 0.106 0.000 1.065 60 V CA 1.135 63.477 62.300 0.071 0.000 1.086 60 V CB -0.502 31.359 31.823 0.063 0.000 0.700 60 V HN 0.255 nan 8.190 nan 0.000 0.467 61 F N 0.681 120.622 119.950 -0.014 0.000 2.053 61 F HA -0.104 4.423 4.527 0.000 0.000 0.292 61 F C 2.053 177.843 175.800 -0.016 0.000 1.125 61 F CA 1.658 59.649 58.000 -0.016 0.000 1.193 61 F CB -0.414 38.575 39.000 -0.018 0.000 0.996 61 F HN -0.004 nan 8.300 nan 0.000 0.470 62 L N 0.386 121.659 121.223 0.084 0.000 1.997 62 L HA -0.288 4.052 4.340 0.000 0.000 0.216 62 L C 2.389 179.190 176.870 -0.116 0.000 1.074 62 L CA 2.141 56.942 54.840 -0.064 0.000 0.763 62 L CB -0.960 41.125 42.059 0.043 0.000 0.890 62 L HN 0.249 nan 8.230 nan 0.000 0.434 63 E N -0.160 120.007 120.200 -0.055 0.000 2.209 63 E HA -0.215 4.136 4.350 0.000 0.000 0.196 63 E C 1.814 178.358 176.600 -0.094 0.000 0.993 63 E CA 1.342 57.707 56.400 -0.059 0.000 0.819 63 E CB -0.228 29.455 29.700 -0.027 0.000 0.745 63 E HN 0.532 nan 8.360 nan 0.000 0.477 64 N N 0.047 118.669 118.700 -0.129 0.000 2.171 64 N HA -0.096 4.644 4.740 0.000 0.000 0.184 64 N C 1.792 177.188 175.510 -0.191 0.000 1.021 64 N CA 0.866 53.831 53.050 -0.141 0.000 0.854 64 N CB -0.108 38.303 38.487 -0.127 0.000 0.994 64 N HN -0.022 nan 8.380 nan 0.000 0.426 65 V N 1.439 121.175 119.914 -0.297 0.000 2.231 65 V HA -0.141 3.979 4.120 0.000 0.000 0.240 65 V C 2.112 178.109 176.094 -0.162 0.000 1.039 65 V CA 1.009 63.147 62.300 -0.270 0.000 0.998 65 V CB -0.662 30.919 31.823 -0.402 0.000 0.639 65 V HN 0.131 nan 8.190 nan 0.000 0.451 66 I N 0.811 121.295 120.570 -0.144 0.000 2.121 66 I HA -0.349 3.821 4.170 0.000 0.000 0.243 66 I C 2.582 178.656 176.117 -0.072 0.000 1.047 66 I CA 2.262 63.511 61.300 -0.084 0.000 1.308 66 I CB -1.648 36.315 38.000 -0.062 0.000 1.015 66 I HN 0.410 nan 8.210 nan 0.000 0.410 67 R N 0.673 121.124 120.500 -0.083 0.000 2.154 67 R HA -0.232 4.108 4.340 0.000 0.000 0.248 67 R C 1.672 177.912 176.300 -0.101 0.000 1.155 67 R CA 2.219 58.272 56.100 -0.078 0.000 0.979 67 R CB -0.132 30.121 30.300 -0.078 0.000 0.869 67 R HN 0.402 nan 8.270 nan 0.000 0.452 68 D N -0.238 120.088 120.400 -0.123 0.000 2.201 68 D HA 0.042 4.682 4.640 0.000 0.000 0.209 68 D C 1.755 177.976 176.300 -0.131 0.000 0.961 68 D CA 1.231 55.116 54.000 -0.192 0.000 0.861 68 D CB -0.258 40.425 40.800 -0.195 0.000 0.997 68 D HN 0.327 nan 8.370 nan 0.000 0.486 69 A N 0.806 123.614 122.820 -0.021 0.000 1.865 69 A HA -0.184 4.136 4.320 0.000 0.000 0.217 69 A C 2.422 180.048 177.584 0.071 0.000 1.191 69 A CA 1.680 53.764 52.037 0.078 0.000 0.623 69 A CB -0.980 18.035 19.000 0.024 0.000 0.826 69 A HN 0.138 nan 8.150 nan 0.000 0.444 70 V N -0.153 119.768 119.914 0.012 0.000 2.469 70 V HA -0.236 3.884 4.120 0.000 0.000 0.251 70 V C 2.602 178.710 176.094 0.024 0.000 1.064 70 V CA 2.398 64.709 62.300 0.018 0.000 1.066 70 V CB -1.322 30.498 31.823 -0.005 0.000 0.667 70 V HN 0.620 nan 8.190 nan 0.000 0.461 71 T N -1.532 113.004 114.554 -0.030 0.000 2.995 71 T HA -0.106 4.244 4.350 0.000 0.000 0.269 71 T C 1.539 176.247 174.700 0.014 0.000 1.091 71 T CA 1.166 63.231 62.100 -0.059 0.000 1.128 71 T CB -0.282 68.479 68.868 -0.178 0.000 0.891 71 T HN 0.578 nan 8.240 nan 0.000 0.492 72 Y N 0.610 120.940 120.300 0.050 0.000 2.511 72 Y HA 0.037 4.587 4.550 0.000 0.000 0.279 72 Y C 2.618 178.580 175.900 0.104 0.000 1.157 72 Y CA 0.005 58.158 58.100 0.088 0.000 1.300 72 Y CB 0.292 38.815 38.460 0.104 0.000 1.052 72 Y HN 0.163 nan 8.280 nan 0.000 0.529 73 T N -0.688 113.995 114.554 0.214 0.000 2.953 73 T HA -0.086 4.264 4.350 0.000 0.000 0.247 73 T C 1.535 176.306 174.700 0.118 0.000 1.029 73 T CA 0.796 62.979 62.100 0.138 0.000 1.144 73 T CB -0.006 68.912 68.868 0.084 0.000 0.870 73 T HN 0.317 nan 8.240 nan 0.000 0.446 74 E N 0.554 120.818 120.200 0.106 0.000 2.118 74 E HA -0.206 4.144 4.350 0.000 0.000 0.195 74 E C 2.007 178.675 176.600 0.113 0.000 0.992 74 E CA 1.168 57.619 56.400 0.084 0.000 0.804 74 E CB -0.193 29.544 29.700 0.062 0.000 0.741 74 E HN 0.542 nan 8.360 nan 0.000 0.458 75 H N 0.395 119.505 119.070 0.068 0.000 2.457 75 H HA 0.026 4.582 4.556 0.000 0.000 0.294 75 H C 1.626 176.994 175.328 0.065 0.000 1.064 75 H CA 1.378 57.468 56.048 0.070 0.000 1.330 75 H CB 0.071 29.898 29.762 0.108 0.000 1.395 75 H HN 0.120 nan 8.280 nan 0.000 0.541 76 A N 0.120 122.993 122.820 0.089 0.000 2.238 76 A HA 0.096 4.416 4.320 0.000 0.000 0.208 76 A C 0.879 178.451 177.584 -0.020 0.000 1.177 76 A CA 0.531 52.580 52.037 0.019 0.000 0.804 76 A CB -0.228 18.822 19.000 0.084 0.000 0.823 76 A HN 0.537 nan 8.150 nan 0.000 0.482 77 K N -1.225 119.162 120.400 -0.021 0.000 3.192 77 K HA -0.159 4.161 4.320 0.000 0.000 0.278 77 K C -0.122 176.479 176.600 0.002 0.000 1.164 77 K CA 0.801 57.077 56.287 -0.018 0.000 0.816 77 K CB -1.139 31.338 32.500 -0.038 0.000 1.256 77 K HN 0.608 nan 8.250 nan 0.000 0.497 78 R N 0.090 120.602 120.500 0.020 0.000 2.643 78 R HA 0.304 4.644 4.340 0.000 0.000 0.272 78 R C 0.809 177.123 176.300 0.022 0.000 0.995 78 R CA -0.723 55.390 56.100 0.022 0.000 1.032 78 R CB 0.933 31.252 30.300 0.032 0.000 1.126 78 R HN -0.119 nan 8.270 nan 0.000 0.505 79 K N -0.424 119.987 120.400 0.017 0.000 2.380 79 K HA 0.155 4.475 4.320 0.000 0.000 0.198 79 K C -0.414 176.195 176.600 0.016 0.000 1.070 79 K CA 0.535 56.831 56.287 0.015 0.000 1.040 79 K CB 1.115 33.621 32.500 0.010 0.000 0.903 79 K HN 0.383 nan 8.250 nan 0.000 0.549 80 T N 1.364 115.928 114.554 0.017 0.000 2.801 80 T HA 0.235 4.585 4.350 0.000 0.000 0.306 80 T C -0.610 174.100 174.700 0.018 0.000 1.020 80 T CA -0.546 61.563 62.100 0.015 0.000 0.948 80 T CB 1.082 69.957 68.868 0.012 0.000 0.962 80 T HN -0.260 nan 8.240 nan 0.000 0.465 81 V N 5.905 125.829 119.914 0.016 0.000 2.416 81 V HA 0.074 4.194 4.120 0.000 0.000 0.267 81 V C 1.491 177.588 176.094 0.005 0.000 1.007 81 V CA -0.241 62.069 62.300 0.016 0.000 1.102 81 V CB -1.213 30.616 31.823 0.009 0.000 1.035 81 V HN 1.015 nan 8.190 nan 0.000 0.473 82 T N 2.612 117.166 114.554 -0.000 0.000 2.754 82 T HA 0.521 4.871 4.350 0.000 0.000 0.286 82 T C 1.335 176.008 174.700 -0.044 0.000 0.997 82 T CA -0.073 62.016 62.100 -0.019 0.000 0.982 82 T CB 1.565 70.415 68.868 -0.029 0.000 1.027 82 T HN 0.584 nan 8.240 nan 0.000 0.529 83 A N 0.484 123.274 122.820 -0.049 0.000 1.930 83 A HA 0.080 4.400 4.320 0.000 0.000 0.215 83 A C 2.432 179.916 177.584 -0.167 0.000 1.176 83 A CA 0.705 52.701 52.037 -0.067 0.000 0.632 83 A CB -0.781 18.231 19.000 0.020 0.000 0.819 83 A HN 0.762 nan 8.150 nan 0.000 0.445 84 M N 0.389 119.834 119.600 -0.259 0.000 2.082 84 M HA -0.173 4.307 4.480 0.000 0.000 0.258 84 M C 1.569 177.485 176.300 -0.640 0.000 1.069 84 M CA 1.570 56.490 55.300 -0.633 0.000 1.102 84 M CB -1.541 30.662 32.600 -0.663 0.000 1.336 84 M HN 0.399 nan 8.290 nan 0.000 0.404 85 D N 0.303 120.531 120.400 -0.288 0.000 2.177 85 D HA -0.175 4.465 4.640 0.000 0.000 0.189 85 D C 2.091 178.397 176.300 0.011 0.000 1.002 85 D CA 1.944 55.907 54.000 -0.062 0.000 0.845 85 D CB -0.569 40.252 40.800 0.036 0.000 0.960 85 D HN 0.219 nan 8.370 nan 0.000 0.447 86 V N 1.098 120.988 119.914 -0.039 0.000 2.219 86 V HA -0.264 3.856 4.120 0.000 0.000 0.248 86 V C 2.782 178.859 176.094 -0.029 0.000 1.053 86 V CA 1.602 63.882 62.300 -0.034 0.000 1.009 86 V CB -1.057 30.709 31.823 -0.095 0.000 0.636 86 V HN 0.034 nan 8.190 nan 0.000 0.445 87 V N -0.673 119.180 119.914 -0.101 0.000 2.233 87 V HA -0.391 3.729 4.120 0.000 0.000 0.252 87 V C 2.255 178.398 176.094 0.083 0.000 1.063 87 V CA 2.775 65.044 62.300 -0.052 0.000 1.032 87 V CB -0.910 30.842 31.823 -0.118 0.000 0.645 87 V HN 0.573 nan 8.190 nan 0.000 0.446 88 Y N -0.287 120.016 120.300 0.004 0.000 2.298 88 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 88 Y C 2.428 178.433 175.900 0.174 0.000 1.164 88 Y CA 0.515 58.606 58.100 -0.014 0.000 1.229 88 Y CB -0.301 37.968 38.460 -0.319 0.000 0.977 88 Y HN 0.334 nan 8.280 nan 0.000 0.538 89 A N -0.138 122.885 122.820 0.339 0.000 2.016 89 A HA -0.041 4.279 4.320 0.000 0.000 0.217 89 A C 2.077 179.721 177.584 0.101 0.000 1.162 89 A CA 0.789 52.974 52.037 0.246 0.000 0.662 89 A CB -0.618 18.463 19.000 0.136 0.000 0.812 89 A HN 0.434 nan 8.150 nan 0.000 0.450 90 L N -0.727 120.542 121.223 0.076 0.000 2.095 90 L HA -0.071 4.269 4.340 0.000 0.000 0.204 90 L C 2.513 179.427 176.870 0.073 0.000 1.080 90 L CA 1.538 56.401 54.840 0.040 0.000 0.759 90 L CB -0.462 41.615 42.059 0.030 0.000 0.914 90 L HN 0.404 nan 8.230 nan 0.000 0.439 91 K N 1.477 121.946 120.400 0.114 0.000 2.074 91 K HA -0.245 4.075 4.320 0.000 0.000 0.209 91 K C 2.268 178.924 176.600 0.092 0.000 1.048 91 K CA 1.926 58.280 56.287 0.112 0.000 0.926 91 K CB -0.082 32.508 32.500 0.150 0.000 0.713 91 K HN 0.268 nan 8.250 nan 0.000 0.444 92 R N 0.096 120.666 120.500 0.117 0.000 2.285 92 R HA -0.073 4.267 4.340 0.000 0.000 0.213 92 R C 1.425 177.751 176.300 0.043 0.000 1.068 92 R CA 1.294 57.447 56.100 0.089 0.000 1.004 92 R CB 0.032 30.412 30.300 0.133 0.000 0.873 92 R HN 0.327 nan 8.270 nan 0.000 0.467 93 Q N -0.422 119.400 119.800 0.036 0.000 2.319 93 Q HA 0.165 4.505 4.340 0.000 0.000 0.209 93 Q C 0.537 176.554 176.000 0.028 0.000 0.884 93 Q CA 0.580 56.393 55.803 0.015 0.000 0.938 93 Q CB 1.473 30.203 28.738 -0.013 0.000 1.098 93 Q HN 0.688 nan 8.270 nan 0.000 0.517 94 G N 1.764 110.585 108.800 0.036 0.000 2.179 94 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 94 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 94 G C 0.267 175.190 174.900 0.038 0.000 0.990 94 G CA -0.411 44.708 45.100 0.032 0.000 0.646 94 G HN 0.073 nan 8.290 nan 0.000 0.517 95 R N 1.644 122.175 120.500 0.051 0.000 3.335 95 R HA 0.306 4.646 4.340 0.000 0.000 0.337 95 R C 0.197 176.522 176.300 0.043 0.000 1.283 95 R CA -0.206 55.931 56.100 0.062 0.000 1.246 95 R CB -0.461 29.917 30.300 0.129 0.000 1.464 95 R HN 0.270 nan 8.270 nan 0.000 0.607 96 T N 2.024 116.590 114.554 0.020 0.000 2.849 96 T HA -0.020 4.330 4.350 0.000 0.000 0.289 96 T C 0.179 174.869 174.700 -0.016 0.000 1.010 96 T CA 0.419 62.530 62.100 0.019 0.000 1.161 96 T CB 0.316 69.173 68.868 -0.017 0.000 0.989 96 T HN 0.107 nan 8.240 nan 0.000 0.523 97 L N 5.112 126.374 121.223 0.066 0.000 2.341 97 L HA 0.533 4.873 4.340 0.000 0.000 0.278 97 L C -1.486 175.570 176.870 0.310 0.000 1.005 97 L CA -0.886 54.018 54.840 0.106 0.000 0.818 97 L CB 0.932 43.039 42.059 0.080 0.000 1.259 97 L HN 0.462 nan 8.230 nan 0.000 0.418 98 Y N 3.768 124.147 120.300 0.133 0.000 2.360 98 Y HA 0.673 5.223 4.550 0.000 0.000 0.337 98 Y C 1.109 177.122 175.900 0.188 0.000 1.039 98 Y CA -0.921 57.259 58.100 0.133 0.000 1.109 98 Y CB 1.969 40.478 38.460 0.082 0.000 1.201 98 Y HN 0.736 nan 8.280 nan 0.000 0.458 99 G N 1.573 110.541 108.800 0.281 0.000 2.551 99 G HA2 -0.189 3.771 3.960 0.000 0.000 0.186 99 G HA3 -0.189 3.771 3.960 0.000 0.000 0.186 99 G C -0.444 174.298 174.900 -0.262 0.000 1.002 99 G CA -0.554 44.570 45.100 0.040 0.000 0.723 99 G HN 0.318 nan 8.290 nan 0.000 0.481 100 F N 2.537 122.502 119.950 0.025 0.000 2.438 100 F HA 0.596 5.123 4.527 -0.000 0.000 0.315 100 F C 1.271 177.053 175.800 -0.029 0.000 1.258 100 F CA -0.302 57.695 58.000 -0.005 0.000 1.180 100 F CB 0.753 39.748 39.000 -0.008 0.000 1.412 100 F HN 0.692 nan 8.300 nan 0.000 0.544 101 G N 0.549 109.366 108.800 0.029 0.000 2.726 101 G HA2 0.261 4.221 3.960 0.000 0.000 0.261 101 G HA3 0.261 4.221 3.960 0.000 0.000 0.261 101 G C 0.424 175.339 174.900 0.024 0.000 1.352 101 G CA -0.038 45.066 45.100 0.008 0.000 0.906 101 G HN 1.581 nan 8.290 nan 0.000 0.566 102 G N 0.000 108.806 108.800 0.011 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 45.129 45.100 0.049 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925