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 2b8k_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.370 176.600 -0.383 0.000 0.988 72 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 72 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 73 A N 1.052 123.403 122.820 -0.782 0.000 2.638 73 A HA 0.002 4.322 4.320 -0.001 0.000 0.678 73 A C -0.977 176.439 177.584 -0.280 0.000 0.294 73 A CA 0.189 51.826 52.037 -0.667 0.000 0.107 73 A CB -0.995 17.912 19.000 -0.155 0.000 3.927 73 A HN 0.222 nan 8.150 nan 0.000 0.544 74 I N 0.700 121.229 120.570 -0.069 0.000 2.722 74 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 74 I C -2.230 173.873 176.117 -0.023 0.000 1.267 74 I CA -1.605 59.668 61.300 -0.046 0.000 1.036 74 I CB 2.421 40.404 38.000 -0.028 0.000 1.281 74 I HN 0.779 nan 8.210 nan 0.000 0.423 75 P HA 0.032 nan 4.420 nan 0.000 0.267 75 P C 0.043 177.288 177.300 -0.092 0.000 1.200 75 P CA -0.186 62.882 63.100 -0.055 0.000 0.772 75 P CB 1.093 32.763 31.700 -0.050 0.000 0.855 76 K N 0.421 120.754 120.400 -0.111 0.000 2.442 76 K HA -0.097 4.223 4.320 -0.001 0.000 0.198 76 K C 0.896 177.387 176.600 -0.182 0.000 1.044 76 K CA 0.881 57.060 56.287 -0.180 0.000 0.948 76 K CB 0.032 32.437 32.500 -0.157 0.000 0.762 76 K HN 0.492 nan 8.250 nan 0.000 0.472 77 D N -0.906 119.422 120.400 -0.120 0.000 2.487 77 D HA 0.091 4.730 4.640 -0.001 0.000 0.262 77 D C -0.051 176.200 176.300 -0.081 0.000 1.130 77 D CA -0.026 53.916 54.000 -0.096 0.000 1.038 77 D CB 1.110 41.871 40.800 -0.065 0.000 1.142 77 D HN 0.063 nan 8.370 nan 0.000 0.575 78 Q N -1.329 118.439 119.800 -0.054 0.000 2.284 78 Q HA -0.281 4.058 4.340 -0.001 0.000 0.205 78 Q C -0.110 175.872 176.000 -0.030 0.000 0.682 78 Q CA 0.973 56.757 55.803 -0.033 0.000 1.401 78 Q CB -0.884 27.835 28.738 -0.031 0.000 1.643 78 Q HN 0.291 nan 8.270 nan 0.000 0.717 79 R N -0.100 120.358 120.500 -0.070 0.000 2.638 79 R HA 0.152 4.491 4.340 -0.001 0.000 0.268 79 R C 0.808 177.134 176.300 0.044 0.000 1.006 79 R CA 1.350 57.401 56.100 -0.082 0.000 1.088 79 R CB 0.379 30.512 30.300 -0.278 0.000 0.950 79 R HN 0.302 nan 8.270 nan 0.000 0.419 80 A N 1.961 124.869 122.820 0.147 0.000 2.530 80 A HA 0.162 4.481 4.320 -0.001 0.000 0.214 80 A C 0.421 178.157 177.584 0.253 0.000 1.352 80 A CA 0.088 52.230 52.037 0.175 0.000 1.035 80 A CB -0.151 18.914 19.000 0.110 0.000 1.296 80 A HN 0.755 nan 8.150 nan 0.000 0.563 81 T N 0.288 115.086 114.554 0.407 0.000 2.718 81 T HA 0.231 4.581 4.350 -0.001 0.000 0.377 81 T C 0.459 175.263 174.700 0.173 0.000 1.072 81 T CA 0.467 62.750 62.100 0.304 0.000 1.065 81 T CB -0.237 68.835 68.868 0.340 0.000 1.194 81 T HN 0.154 nan 8.240 nan 0.000 0.517 82 T N 2.701 117.208 114.554 -0.079 0.000 2.743 82 T HA 0.306 4.655 4.350 -0.001 0.000 0.293 82 T C -1.644 172.851 174.700 -0.341 0.000 0.945 82 T CA -1.111 60.940 62.100 -0.082 0.000 1.030 82 T CB 1.177 70.016 68.868 -0.049 0.000 0.912 82 T HN 0.359 nan 8.240 nan 0.000 0.483 83 P HA -0.066 nan 4.420 nan 0.000 0.222 83 P C -0.347 176.744 177.300 -0.348 0.000 1.142 83 P CA 1.056 64.056 63.100 -0.166 0.000 0.788 83 P CB 0.013 31.686 31.700 -0.044 0.000 0.767 84 Y N -1.757 118.411 120.300 -0.220 0.000 2.403 84 Y HA 0.392 4.941 4.550 -0.001 0.000 0.323 84 Y C 1.024 176.797 175.900 -0.212 0.000 1.226 84 Y CA -1.336 56.667 58.100 -0.161 0.000 1.235 84 Y CB 0.344 38.748 38.460 -0.094 0.000 1.248 84 Y HN -0.250 nan 8.280 nan 0.000 0.489 85 M N 2.696 122.310 119.600 0.023 0.000 2.185 85 M HA 0.208 4.688 4.480 -0.001 0.000 0.357 85 M C 0.059 176.359 176.300 -0.001 0.000 1.260 85 M CA -0.349 54.933 55.300 -0.031 0.000 1.124 85 M CB 0.545 33.138 32.600 -0.013 0.000 1.600 85 M HN 0.890 nan 8.290 nan 0.000 0.467 86 T N 1.866 116.415 114.554 -0.009 0.000 2.904 86 T HA 0.274 4.623 4.350 -0.001 0.000 0.290 86 T C 0.990 175.696 174.700 0.009 0.000 1.018 86 T CA -0.520 61.601 62.100 0.035 0.000 1.075 86 T CB 0.959 69.892 68.868 0.109 0.000 0.986 86 T HN 0.879 nan 8.240 nan 0.000 0.523 87 K N 1.245 121.609 120.400 -0.059 0.000 2.063 87 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 87 K C 1.596 178.049 176.600 -0.245 0.000 1.048 87 K CA 1.663 57.827 56.287 -0.205 0.000 0.928 87 K CB -0.869 31.419 32.500 -0.354 0.000 0.713 87 K HN 0.709 nan 8.250 nan 0.000 0.442 88 Y N 2.224 122.517 120.300 -0.011 0.000 2.207 88 Y HA -0.160 4.389 4.550 -0.001 0.000 0.287 88 Y C 2.317 178.215 175.900 -0.004 0.000 1.156 88 Y CA 1.536 59.633 58.100 -0.006 0.000 1.182 88 Y CB -0.303 38.155 38.460 -0.005 0.000 0.979 88 Y HN 0.218 nan 8.280 nan 0.000 0.521 89 E N 0.240 120.515 120.200 0.126 0.000 1.998 89 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 89 E C 2.254 178.873 176.600 0.032 0.000 1.003 89 E CA 1.285 57.726 56.400 0.068 0.000 0.829 89 E CB -0.333 29.389 29.700 0.036 0.000 0.777 89 E HN 0.391 nan 8.360 nan 0.000 0.460 90 R N 1.576 122.080 120.500 0.007 0.000 2.134 90 R HA -0.262 4.078 4.340 -0.001 0.000 0.248 90 R C 2.174 178.469 176.300 -0.008 0.000 1.143 90 R CA 2.114 58.211 56.100 -0.004 0.000 0.957 90 R CB -0.723 29.567 30.300 -0.018 0.000 0.867 90 R HN 0.178 nan 8.270 nan 0.000 0.441 91 A N 0.891 123.693 122.820 -0.029 0.000 1.859 91 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 91 A C 2.397 179.982 177.584 0.002 0.000 1.198 91 A CA 1.920 53.938 52.037 -0.032 0.000 0.629 91 A CB -0.788 18.171 19.000 -0.069 0.000 0.830 91 A HN 0.552 nan 8.150 nan 0.000 0.446 92 R N -0.354 120.161 120.500 0.024 0.000 2.115 92 R HA -0.023 4.317 4.340 -0.001 0.000 0.230 92 R C 1.940 178.258 176.300 0.030 0.000 1.111 92 R CA 1.345 57.466 56.100 0.035 0.000 0.976 92 R CB -0.400 29.933 30.300 0.055 0.000 0.870 92 R HN 0.595 nan 8.270 nan 0.000 0.445 93 I N 0.774 121.361 120.570 0.029 0.000 2.099 93 I HA -0.345 3.825 4.170 -0.001 0.000 0.239 93 I C 2.204 178.337 176.117 0.026 0.000 1.066 93 I CA 1.421 62.739 61.300 0.030 0.000 1.324 93 I CB -0.470 37.548 38.000 0.030 0.000 1.037 93 I HN 0.213 nan 8.210 nan 0.000 0.401 94 L N 0.732 121.966 121.223 0.018 0.000 1.997 94 L HA -0.226 4.114 4.340 -0.001 0.000 0.216 94 L C 2.696 179.573 176.870 0.013 0.000 1.074 94 L CA 1.927 56.776 54.840 0.014 0.000 0.763 94 L CB -1.376 40.686 42.059 0.005 0.000 0.890 94 L HN 0.375 nan 8.230 nan 0.000 0.434 95 G N -1.062 107.745 108.800 0.012 0.000 2.587 95 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 95 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 95 G C 1.488 176.397 174.900 0.014 0.000 1.240 95 G CA 1.420 46.526 45.100 0.011 0.000 0.794 95 G HN 0.289 nan 8.290 nan 0.000 0.580 96 T N 0.519 115.085 114.554 0.020 0.000 2.624 96 T HA -0.255 4.095 4.350 -0.001 0.000 0.266 96 T C 2.444 177.158 174.700 0.023 0.000 1.050 96 T CA 2.077 64.191 62.100 0.023 0.000 1.163 96 T CB -0.206 68.679 68.868 0.029 0.000 0.861 96 T HN 0.274 nan 8.240 nan 0.000 0.443 97 R N 1.206 121.722 120.500 0.027 0.000 2.091 97 R HA 0.038 4.377 4.340 -0.001 0.000 0.238 97 R C 2.370 178.677 176.300 0.012 0.000 1.136 97 R CA 1.726 57.843 56.100 0.029 0.000 0.959 97 R CB -0.995 29.328 30.300 0.039 0.000 0.856 97 R HN 0.397 nan 8.270 nan 0.000 0.437 98 A N 0.928 123.753 122.820 0.008 0.000 1.841 98 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 98 A C 1.979 179.561 177.584 -0.004 0.000 1.199 98 A CA 1.642 53.678 52.037 -0.001 0.000 0.621 98 A CB -1.151 17.849 19.000 -0.000 0.000 0.835 98 A HN 0.367 nan 8.150 nan 0.000 0.445 99 L N 0.305 121.529 121.223 0.001 0.000 2.058 99 L HA -0.333 4.006 4.340 -0.001 0.000 0.226 99 L C 2.497 179.365 176.870 -0.003 0.000 1.089 99 L CA 2.812 57.653 54.840 0.001 0.000 0.799 99 L CB -1.426 40.637 42.059 0.006 0.000 0.900 99 L HN 0.644 nan 8.230 nan 0.000 0.442 100 Q N -0.880 118.920 119.800 -0.001 0.000 2.016 100 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 100 Q C 2.294 178.278 176.000 -0.026 0.000 0.978 100 Q CA 1.872 57.671 55.803 -0.007 0.000 0.833 100 Q CB -0.251 28.490 28.738 0.004 0.000 0.895 100 Q HN 0.584 nan 8.270 nan 0.000 0.427 101 I N 1.704 122.254 120.570 -0.035 0.000 2.248 101 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 101 I C 2.526 178.617 176.117 -0.042 0.000 1.107 101 I CA 1.472 62.740 61.300 -0.055 0.000 1.373 101 I CB -0.561 37.407 38.000 -0.052 0.000 1.055 101 I HN 0.229 nan 8.210 nan 0.000 0.418 102 S N 0.244 115.928 115.700 -0.027 0.000 2.515 102 S HA -0.003 4.467 4.470 -0.001 0.000 0.231 102 S C 1.648 176.236 174.600 -0.020 0.000 0.987 102 S CA 0.617 58.804 58.200 -0.021 0.000 0.936 102 S CB -0.113 63.079 63.200 -0.014 0.000 0.766 102 S HN 0.377 nan 8.310 nan 0.000 0.528 103 M N 1.276 120.863 119.600 -0.021 0.000 2.419 103 M HA 0.286 4.766 4.480 -0.001 0.000 0.252 103 M C -0.203 176.083 176.300 -0.024 0.000 1.143 103 M CA 0.073 55.363 55.300 -0.018 0.000 0.985 103 M CB -0.619 31.974 32.600 -0.012 0.000 1.489 103 M HN 0.255 nan 8.290 nan 0.000 0.484 104 N N 0.195 118.875 118.700 -0.034 0.000 2.869 104 N HA -0.104 4.636 4.740 -0.001 0.000 0.249 104 N C -0.086 175.392 175.510 -0.054 0.000 1.104 104 N CA 0.762 53.787 53.050 -0.042 0.000 0.760 104 N CB -1.325 37.144 38.487 -0.029 0.000 1.108 104 N HN 0.486 nan 8.380 nan 0.000 0.555 105 A N 0.438 123.219 122.820 -0.066 0.000 2.313 105 A HA 0.607 4.927 4.320 -0.001 0.000 0.261 105 A C -1.886 175.603 177.584 -0.157 0.000 1.090 105 A CA -0.697 51.290 52.037 -0.084 0.000 0.807 105 A CB 0.100 19.058 19.000 -0.070 0.000 1.055 105 A HN -0.006 nan 8.150 nan 0.000 0.492 106 P HA 0.357 nan 4.420 nan 0.000 0.275 106 P C -1.095 175.797 177.300 -0.679 0.000 1.227 106 P CA -0.176 62.709 63.100 -0.360 0.000 0.781 106 P CB 0.876 32.398 31.700 -0.297 0.000 0.906 107 V N 3.853 123.458 119.914 -0.515 0.000 2.347 107 V HA 0.232 4.352 4.120 -0.001 0.000 0.280 107 V C 0.510 176.353 176.094 -0.418 0.000 1.021 107 V CA -0.157 61.859 62.300 -0.473 0.000 0.847 107 V CB 0.401 32.100 31.823 -0.207 0.000 0.990 107 V HN 0.487 nan 8.190 nan 0.000 0.444 108 F N 3.116 123.068 119.950 0.002 0.000 2.769 108 F HA 0.274 4.801 4.527 -0.000 0.000 0.304 108 F C 0.561 176.362 175.800 0.002 0.000 1.158 108 F CA -0.026 57.975 58.000 0.002 0.000 1.398 108 F CB 0.193 39.194 39.000 0.002 0.000 1.094 108 F HN 0.280 nan 8.300 nan 0.000 0.553 109 V N -1.253 118.719 119.914 0.097 0.000 3.102 109 V HA 0.226 4.346 4.120 -0.001 0.000 0.312 109 V C -0.505 175.607 176.094 0.030 0.000 1.135 109 V CA -1.330 61.011 62.300 0.068 0.000 1.022 109 V CB 2.246 34.102 31.823 0.054 0.000 1.056 109 V HN -0.183 nan 8.190 nan 0.000 0.436 110 D N 2.020 122.436 120.400 0.026 0.000 2.348 110 D HA 0.347 4.987 4.640 -0.001 0.000 0.253 110 D C -0.571 175.733 176.300 0.006 0.000 1.161 110 D CA -0.133 53.875 54.000 0.013 0.000 0.876 110 D CB 1.606 42.414 40.800 0.014 0.000 1.160 110 D HN 0.171 nan 8.370 nan 0.000 0.459 111 L N 2.559 123.781 121.223 -0.003 0.000 2.385 111 L HA 0.069 4.408 4.340 -0.001 0.000 0.281 111 L C 1.689 178.558 176.870 -0.002 0.000 1.106 111 L CA 0.253 55.090 54.840 -0.006 0.000 0.856 111 L CB 0.079 42.130 42.059 -0.013 0.000 1.186 111 L HN 0.380 nan 8.230 nan 0.000 0.453 112 E N 2.586 122.786 120.200 0.000 0.000 2.520 112 E HA -0.011 4.338 4.350 -0.001 0.000 0.201 112 E C 1.177 177.776 176.600 -0.001 0.000 1.122 112 E CA 0.635 57.035 56.400 0.001 0.000 0.896 112 E CB -0.024 29.677 29.700 0.002 0.000 0.891 112 E HN 0.986 nan 8.360 nan 0.000 0.533 113 G N 0.434 109.232 108.800 -0.004 0.000 2.205 113 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.180 113 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.180 113 G C 0.005 174.902 174.900 -0.006 0.000 1.004 113 G CA -0.387 44.710 45.100 -0.005 0.000 0.670 113 G HN 0.183 nan 8.290 nan 0.000 0.496 114 E N 0.582 120.778 120.200 -0.006 0.000 2.442 114 E HA 0.378 4.728 4.350 -0.001 0.000 0.260 114 E C 1.313 177.907 176.600 -0.011 0.000 1.148 114 E CA 1.331 57.727 56.400 -0.008 0.000 0.976 114 E CB 0.747 30.442 29.700 -0.007 0.000 0.967 114 E HN 0.726 nan 8.360 nan 0.000 0.454 115 T N -3.028 111.519 114.554 -0.011 0.000 3.412 115 T HA 0.014 4.364 4.350 -0.001 0.000 0.305 115 T C -0.325 174.368 174.700 -0.013 0.000 0.892 115 T CA -0.547 61.545 62.100 -0.013 0.000 0.936 115 T CB 0.206 69.068 68.868 -0.011 0.000 1.202 115 T HN 0.283 nan 8.240 nan 0.000 0.621 116 D N 2.645 123.038 120.400 -0.011 0.000 2.381 116 D HA 0.307 4.946 4.640 -0.001 0.000 0.235 116 D C -1.529 174.764 176.300 -0.012 0.000 1.068 116 D CA -2.239 51.755 54.000 -0.010 0.000 0.832 116 D CB 2.710 43.506 40.800 -0.008 0.000 1.101 116 D HN -0.090 nan 8.370 nan 0.000 0.515 117 P HA -0.241 nan 4.420 nan 0.000 0.216 117 P C 1.697 178.991 177.300 -0.010 0.000 1.167 117 P CA 0.778 63.869 63.100 -0.015 0.000 0.914 117 P CB 0.198 31.889 31.700 -0.015 0.000 0.793 118 L N -0.680 120.539 121.223 -0.007 0.000 2.447 118 L HA -0.057 4.282 4.340 -0.001 0.000 0.225 118 L C 2.511 179.379 176.870 -0.003 0.000 1.148 118 L CA 1.618 56.456 54.840 -0.004 0.000 0.808 118 L CB -1.080 40.976 42.059 -0.004 0.000 0.928 118 L HN -0.191 nan 8.230 nan 0.000 0.448 119 R N -1.000 119.498 120.500 -0.005 0.000 2.156 119 R HA 0.170 4.509 4.340 -0.001 0.000 0.207 119 R C 2.156 178.454 176.300 -0.002 0.000 1.040 119 R CA 0.757 56.855 56.100 -0.004 0.000 1.013 119 R CB -0.080 30.217 30.300 -0.005 0.000 0.931 119 R HN 0.447 nan 8.270 nan 0.000 0.465 120 I N 0.405 120.972 120.570 -0.006 0.000 2.286 120 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 120 I C 2.323 178.442 176.117 0.002 0.000 1.104 120 I CA 1.068 62.364 61.300 -0.006 0.000 1.397 120 I CB -0.313 37.676 38.000 -0.019 0.000 1.072 120 I HN 0.244 nan 8.210 nan 0.000 0.417 121 A N 0.933 123.754 122.820 0.002 0.000 1.908 121 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 121 A C 2.380 179.974 177.584 0.016 0.000 1.181 121 A CA 1.547 53.591 52.037 0.012 0.000 0.627 121 A CB -0.542 18.464 19.000 0.009 0.000 0.818 121 A HN 0.310 nan 8.150 nan 0.000 0.445 122 M N -0.986 118.620 119.600 0.009 0.000 2.213 122 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 122 M C 2.227 178.535 176.300 0.014 0.000 1.062 122 M CA 2.003 57.308 55.300 0.009 0.000 1.105 122 M CB -0.484 32.118 32.600 0.004 0.000 1.385 122 M HN 0.564 nan 8.290 nan 0.000 0.417 123 K N 0.881 121.290 120.400 0.015 0.000 1.991 123 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 123 K C 1.686 178.304 176.600 0.031 0.000 1.045 123 K CA 1.382 57.680 56.287 0.019 0.000 0.937 123 K CB -0.021 32.489 32.500 0.015 0.000 0.720 123 K HN 0.243 nan 8.250 nan 0.000 0.438 124 E N 0.466 120.691 120.200 0.041 0.000 2.114 124 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 124 E C 1.933 178.567 176.600 0.057 0.000 1.008 124 E CA 1.458 57.899 56.400 0.069 0.000 0.810 124 E CB -0.204 29.554 29.700 0.095 0.000 0.739 124 E HN 0.254 nan 8.360 nan 0.000 0.456 125 L N -0.130 121.118 121.223 0.042 0.000 2.465 125 L HA -0.025 4.314 4.340 -0.001 0.000 0.224 125 L C 1.827 178.712 176.870 0.025 0.000 1.145 125 L CA 1.173 56.033 54.840 0.033 0.000 0.834 125 L CB 0.058 42.132 42.059 0.026 0.000 0.944 125 L HN 0.008 nan 8.230 nan 0.000 0.451 126 A N -1.487 121.348 122.820 0.024 0.000 2.197 126 A HA 0.141 4.460 4.320 -0.001 0.000 0.210 126 A C 1.633 179.228 177.584 0.019 0.000 1.180 126 A CA 0.205 52.253 52.037 0.019 0.000 0.846 126 A CB -0.099 18.910 19.000 0.016 0.000 0.884 126 A HN 0.525 nan 8.150 nan 0.000 0.487 127 E N 0.160 120.375 120.200 0.025 0.000 2.499 127 E HA 0.136 4.486 4.350 -0.001 0.000 0.199 127 E C -0.607 176.007 176.600 0.023 0.000 1.016 127 E CA -0.427 55.987 56.400 0.024 0.000 0.933 127 E CB 0.006 29.725 29.700 0.031 0.000 1.050 127 E HN 0.392 nan 8.360 nan 0.000 0.462 128 K N 1.699 122.113 120.400 0.023 0.000 3.356 128 K HA -0.220 4.100 4.320 -0.001 0.000 0.270 128 K C -0.357 176.253 176.600 0.016 0.000 0.901 128 K CA 0.675 56.974 56.287 0.019 0.000 0.688 128 K CB -0.794 31.713 32.500 0.011 0.000 1.460 128 K HN 0.128 nan 8.250 nan 0.000 0.458 129 K N 0.970 121.392 120.400 0.035 0.000 3.174 129 K HA 0.273 4.593 4.320 -0.001 0.000 0.207 129 K C -0.352 176.292 176.600 0.073 0.000 1.190 129 K CA -0.145 56.161 56.287 0.033 0.000 1.054 129 K CB 0.442 32.984 32.500 0.071 0.000 1.154 129 K HN 0.198 nan 8.250 nan 0.000 0.495 130 I N 2.549 123.148 120.570 0.048 0.000 2.382 130 I HA 0.188 4.358 4.170 -0.001 0.000 0.286 130 I C -1.592 174.535 176.117 0.015 0.000 1.002 130 I CA -2.246 59.105 61.300 0.085 0.000 1.135 130 I CB 1.814 39.864 38.000 0.083 0.000 1.288 130 I HN -0.005 nan 8.210 nan 0.000 0.448 131 P HA 0.025 nan 4.420 nan 0.000 0.269 131 P C -0.132 177.163 177.300 -0.009 0.000 1.376 131 P CA 0.636 63.692 63.100 -0.074 0.000 0.775 131 P CB 0.053 31.665 31.700 -0.147 0.000 1.345 132 L N -0.447 120.788 121.223 0.020 0.000 2.387 132 L HA 0.523 4.862 4.340 -0.001 0.000 0.266 132 L C 0.243 177.127 176.870 0.023 0.000 1.059 132 L CA -1.207 53.649 54.840 0.026 0.000 0.801 132 L CB 1.816 43.900 42.059 0.042 0.000 1.223 132 L HN -0.320 nan 8.230 nan 0.000 0.456 133 V N 2.108 122.035 119.914 0.022 0.000 2.525 133 V HA 0.373 4.493 4.120 -0.001 0.000 0.299 133 V C -0.104 176.010 176.094 0.033 0.000 1.034 133 V CA -0.355 61.961 62.300 0.027 0.000 0.863 133 V CB 2.174 33.993 31.823 -0.007 0.000 0.999 133 V HN 0.489 nan 8.190 nan 0.000 0.423 134 I N 4.724 125.336 120.570 0.071 0.000 2.291 134 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 134 I C 0.661 176.829 176.117 0.085 0.000 1.064 134 I CA -0.164 61.180 61.300 0.074 0.000 1.269 134 I CB 0.609 38.653 38.000 0.072 0.000 1.418 134 I HN 0.594 nan 8.210 nan 0.000 0.485 135 R N 6.999 127.511 120.500 0.020 0.000 2.267 135 R HA 0.286 4.626 4.340 -0.001 0.000 0.319 135 R C -0.421 175.906 176.300 0.045 0.000 1.067 135 R CA -0.376 55.673 56.100 -0.085 0.000 0.936 135 R CB 0.531 30.664 30.300 -0.278 0.000 1.006 135 R HN 0.511 nan 8.270 nan 0.000 0.452 136 R N 4.711 125.264 120.500 0.089 0.000 2.369 136 R HA 0.138 4.477 4.340 -0.001 0.000 0.310 136 R C -0.909 175.501 176.300 0.184 0.000 1.141 136 R CA -0.515 55.689 56.100 0.174 0.000 1.116 136 R CB 0.531 30.955 30.300 0.208 0.000 1.135 136 R HN 0.523 nan 8.270 nan 0.000 0.529 137 Y N 1.997 122.404 120.300 0.178 0.000 2.497 137 Y HA 0.026 4.576 4.550 -0.001 0.000 0.334 137 Y C 0.923 176.897 175.900 0.124 0.000 1.199 137 Y CA 0.341 58.554 58.100 0.189 0.000 1.425 137 Y CB 0.456 39.001 38.460 0.143 0.000 1.291 137 Y HN 0.323 nan 8.280 nan 0.000 0.562 138 L N 5.120 126.479 121.223 0.226 0.000 2.365 138 L HA 0.338 4.678 4.340 -0.001 0.000 0.267 138 L C -1.050 175.893 176.870 0.122 0.000 1.033 138 L CA -1.944 52.980 54.840 0.140 0.000 0.802 138 L CB 1.350 43.462 42.059 0.089 0.000 1.267 138 L HN 0.471 nan 8.230 nan 0.000 0.457 139 P HA -0.208 nan 4.420 nan 0.000 0.217 139 P C 0.339 177.670 177.300 0.053 0.000 1.148 139 P CA 1.544 64.679 63.100 0.058 0.000 0.828 139 P CB -0.006 31.717 31.700 0.038 0.000 0.783 140 D N -2.264 118.164 120.400 0.048 0.000 2.339 140 D HA 0.170 4.810 4.640 -0.001 0.000 0.217 140 D C 1.488 177.813 176.300 0.041 0.000 1.050 140 D CA 0.590 54.609 54.000 0.033 0.000 0.856 140 D CB -0.240 40.568 40.800 0.014 0.000 0.922 140 D HN 0.310 nan 8.370 nan 0.000 0.518 141 G N 0.041 108.891 108.800 0.084 0.000 2.339 141 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.209 141 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.209 141 G C 0.497 175.424 174.900 0.046 0.000 1.015 141 G CA 0.067 45.239 45.100 0.120 0.000 0.635 141 G HN 0.725 nan 8.290 nan 0.000 0.499 142 S N 1.213 116.871 115.700 -0.070 0.000 2.576 142 S HA 0.644 5.114 4.470 -0.001 0.000 0.272 142 S C 0.009 174.491 174.600 -0.197 0.000 1.352 142 S CA 0.571 58.616 58.200 -0.259 0.000 1.021 142 S CB 0.927 64.016 63.200 -0.184 0.000 0.887 142 S HN 1.649 nan 8.310 nan 0.000 0.542 143 F N -1.959 117.899 119.950 -0.153 0.000 2.675 143 F HA 0.825 5.352 4.527 -0.001 0.000 0.324 143 F C -0.611 175.124 175.800 -0.108 0.000 1.106 143 F CA -1.731 56.139 58.000 -0.217 0.000 0.970 143 F CB 0.811 39.472 39.000 -0.566 0.000 1.385 143 F HN 0.591 nan 8.300 nan 0.000 0.489 144 E N 0.150 120.557 120.200 0.345 0.000 2.293 144 E HA 0.375 4.725 4.350 -0.001 0.000 0.270 144 E C -1.850 174.848 176.600 0.163 0.000 0.879 144 E CA -0.925 55.616 56.400 0.235 0.000 0.756 144 E CB 2.476 32.342 29.700 0.276 0.000 1.208 144 E HN 0.511 nan 8.360 nan 0.000 0.428 145 D N 1.874 122.266 120.400 -0.013 0.000 2.381 145 D HA 0.350 4.989 4.640 -0.001 0.000 0.235 145 D C -1.262 174.998 176.300 -0.068 0.000 1.068 145 D CA -0.211 53.769 54.000 -0.033 0.000 0.832 145 D CB 0.637 41.359 40.800 -0.130 0.000 1.101 145 D HN 0.151 nan 8.370 nan 0.000 0.515 146 W N 1.214 122.489 121.300 -0.041 0.000 2.706 146 W HA 0.508 5.167 4.660 -0.001 0.000 0.346 146 W C 0.093 176.593 176.519 -0.032 0.000 1.071 146 W CA -0.956 56.373 57.345 -0.027 0.000 1.206 146 W CB 1.126 30.579 29.460 -0.011 0.000 1.413 146 W HN 0.198 nan 8.180 nan 0.000 0.542 147 S N -0.465 115.361 115.700 0.211 0.000 2.549 147 S HA 0.418 4.888 4.470 -0.001 0.000 0.297 147 S C 0.547 175.208 174.600 0.101 0.000 1.115 147 S CA -0.761 57.502 58.200 0.106 0.000 1.059 147 S CB 1.315 64.543 63.200 0.046 0.000 1.046 147 S HN 0.472 nan 8.310 nan 0.000 0.506 148 V N 0.424 120.376 119.914 0.062 0.000 2.453 148 V HA -0.203 3.917 4.120 -0.001 0.000 0.252 148 V C 2.390 178.507 176.094 0.039 0.000 1.068 148 V CA 2.103 64.431 62.300 0.046 0.000 1.070 148 V CB -1.573 30.271 31.823 0.035 0.000 0.664 148 V HN 0.994 nan 8.190 nan 0.000 0.461 149 E N 0.683 120.901 120.200 0.031 0.000 2.007 149 E HA -0.262 4.088 4.350 -0.001 0.000 0.203 149 E C 2.279 178.898 176.600 0.032 0.000 1.020 149 E CA 2.131 58.542 56.400 0.019 0.000 0.845 149 E CB -0.184 29.519 29.700 0.004 0.000 0.779 149 E HN 0.770 nan 8.360 nan 0.000 0.466 150 E N 0.560 120.795 120.200 0.059 0.000 2.019 150 E HA -0.193 4.157 4.350 -0.001 0.000 0.208 150 E C 0.732 177.381 176.600 0.081 0.000 1.030 150 E CA 0.593 57.046 56.400 0.088 0.000 0.856 150 E CB -0.512 29.290 29.700 0.171 0.000 0.781 150 E HN 0.228 nan 8.360 nan 0.000 0.471 151 L N 2.289 123.585 121.223 0.122 0.000 2.769 151 L HA -0.160 4.179 4.340 -0.001 0.000 0.293 151 L C 0.367 177.208 176.870 -0.049 0.000 1.224 151 L CA 0.183 55.030 54.840 0.012 0.000 0.906 151 L CB -0.339 41.711 42.059 -0.014 0.000 1.193 151 L HN 0.182 nan 8.230 nan 0.000 0.488 152 I N 4.044 124.523 120.570 -0.151 0.000 2.575 152 I HA 0.128 4.297 4.170 -0.001 0.000 0.285 152 I C 0.070 176.175 176.117 -0.020 0.000 1.085 152 I CA -0.507 60.700 61.300 -0.155 0.000 1.403 152 I CB 1.168 38.909 38.000 -0.433 0.000 1.409 152 I HN 0.253 nan 8.210 nan 0.000 0.557 153 V N 3.643 123.571 119.914 0.022 0.000 2.266 153 V HA 0.213 4.332 4.120 -0.001 0.000 0.271 153 V C 0.160 176.300 176.094 0.077 0.000 1.032 153 V CA -0.552 61.780 62.300 0.054 0.000 0.806 153 V CB 0.808 32.647 31.823 0.026 0.000 1.052 153 V HN 0.708 nan 8.190 nan 0.000 0.449 154 D N 2.675 123.152 120.400 0.130 0.000 2.296 154 D HA 0.246 4.885 4.640 -0.001 0.000 0.248 154 D C 1.063 177.387 176.300 0.039 0.000 1.162 154 D CA 0.638 54.697 54.000 0.099 0.000 0.956 154 D CB 0.187 41.054 40.800 0.112 0.000 1.011 154 D HN 0.408 nan 8.370 nan 0.000 0.404 155 L N 0.000 121.233 121.223 0.016 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 155 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502