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 2vum_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 0.000 176.605 176.600 0.008 0.000 0.988 72 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 72 K CB 0.000 32.308 32.500 -0.321 0.000 1.064 73 A N -0.353 122.463 122.820 -0.008 0.000 5.135 73 A HA 0.596 4.916 4.320 -0.000 0.000 0.139 73 A C -1.660 176.080 177.584 0.260 0.000 1.111 73 A CA -0.015 52.194 52.037 0.286 0.000 1.215 73 A CB 0.249 19.342 19.000 0.154 0.000 1.926 73 A HN 0.605 nan 8.150 nan 0.000 0.927 74 I N 0.496 121.162 120.570 0.160 0.000 4.754 74 I HA 0.016 4.186 4.170 -0.000 0.000 0.310 74 I C -2.707 173.440 176.117 0.050 0.000 1.911 74 I CA -0.593 60.768 61.300 0.101 0.000 1.329 74 I CB 0.554 38.640 38.000 0.144 0.000 2.911 74 I HN 0.775 nan 8.210 nan 0.000 0.521 75 P HA 0.021 nan 4.420 nan 0.000 0.270 75 P C 0.277 177.534 177.300 -0.072 0.000 1.221 75 P CA -0.140 62.945 63.100 -0.025 0.000 0.788 75 P CB 0.939 32.626 31.700 -0.023 0.000 0.904 76 K N 0.052 120.389 120.400 -0.104 0.000 2.360 76 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 76 K C 0.635 177.132 176.600 -0.173 0.000 1.046 76 K CA 1.022 57.202 56.287 -0.178 0.000 0.945 76 K CB -0.204 32.203 32.500 -0.156 0.000 0.750 76 K HN 0.450 nan 8.250 nan 0.000 0.464 77 D N -0.005 120.333 120.400 -0.104 0.000 2.387 77 D HA 0.062 4.702 4.640 -0.000 0.000 0.251 77 D C 0.139 176.406 176.300 -0.055 0.000 1.141 77 D CA -0.060 53.895 54.000 -0.076 0.000 0.987 77 D CB 0.970 41.741 40.800 -0.047 0.000 1.116 77 D HN 0.019 nan 8.370 nan 0.000 0.491 78 Q N -1.083 118.697 119.800 -0.032 0.000 2.439 78 Q HA -0.265 4.075 4.340 -0.000 0.000 0.247 78 Q C -0.296 175.710 176.000 0.010 0.000 0.899 78 Q CA 0.874 56.674 55.803 -0.005 0.000 1.201 78 Q CB -1.110 27.629 28.738 0.002 0.000 1.608 78 Q HN 0.235 nan 8.270 nan 0.000 0.563 79 R N -0.287 120.201 120.500 -0.020 0.000 2.401 79 R HA 0.301 4.641 4.340 -0.000 0.000 0.299 79 R C 1.048 177.434 176.300 0.143 0.000 1.064 79 R CA 0.655 56.770 56.100 0.025 0.000 1.000 79 R CB 0.519 30.702 30.300 -0.195 0.000 0.973 79 R HN 0.338 nan 8.270 nan 0.000 0.438 80 A N 2.606 125.550 122.820 0.207 0.000 1.993 80 A HA 0.019 4.339 4.320 -0.000 0.000 0.207 80 A C 0.828 178.544 177.584 0.221 0.000 1.224 80 A CA 0.437 52.586 52.037 0.186 0.000 0.749 80 A CB -0.127 18.942 19.000 0.114 0.000 0.884 80 A HN 0.796 nan 8.150 nan 0.000 0.467 81 T N -0.661 114.054 114.554 0.267 0.000 2.636 81 T HA 0.207 4.557 4.350 -0.000 0.000 0.348 81 T C 0.483 175.179 174.700 -0.008 0.000 1.076 81 T CA 0.431 62.587 62.100 0.093 0.000 1.064 81 T CB -0.458 68.400 68.868 -0.017 0.000 0.995 81 T HN 0.248 nan 8.240 nan 0.000 0.547 82 T N 3.201 117.653 114.554 -0.170 0.000 2.940 82 T HA 0.230 4.580 4.350 -0.000 0.000 0.309 82 T C -1.586 172.931 174.700 -0.304 0.000 1.056 82 T CA -0.700 61.301 62.100 -0.165 0.000 1.137 82 T CB 0.498 69.287 68.868 -0.132 0.000 0.976 82 T HN 0.519 nan 8.240 nan 0.000 0.547 83 P HA 0.163 nan 4.420 nan 0.000 0.255 83 P C -0.534 176.956 177.300 0.316 0.000 1.248 83 P CA 0.253 63.504 63.100 0.251 0.000 0.807 83 P CB 0.209 32.170 31.700 0.435 0.000 1.150 84 Y N -0.594 119.633 120.300 -0.121 0.000 2.453 84 Y HA 0.456 5.006 4.550 -0.000 0.000 0.326 84 Y C 0.827 176.647 175.900 -0.135 0.000 1.186 84 Y CA -1.985 56.063 58.100 -0.086 0.000 1.200 84 Y CB 0.649 39.077 38.460 -0.053 0.000 1.247 84 Y HN -0.230 nan 8.280 nan 0.000 0.482 85 M N 2.922 122.524 119.600 0.003 0.000 2.084 85 M HA 0.186 4.666 4.480 -0.000 0.000 0.351 85 M C -0.018 176.281 176.300 -0.003 0.000 1.240 85 M CA -0.581 54.699 55.300 -0.034 0.000 1.083 85 M CB 0.386 32.959 32.600 -0.045 0.000 1.593 85 M HN 0.887 nan 8.290 nan 0.000 0.463 86 T N 2.134 116.691 114.554 0.005 0.000 2.946 86 T HA 0.087 4.437 4.350 -0.000 0.000 0.311 86 T C 1.158 175.859 174.700 0.002 0.000 1.063 86 T CA -0.198 61.933 62.100 0.051 0.000 1.139 86 T CB 0.608 69.565 68.868 0.149 0.000 0.994 86 T HN 0.874 nan 8.240 nan 0.000 0.547 87 K N 2.021 122.362 120.400 -0.099 0.000 2.127 87 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 87 K C 1.499 177.933 176.600 -0.277 0.000 1.047 87 K CA 1.971 58.111 56.287 -0.246 0.000 0.927 87 K CB -0.840 31.421 32.500 -0.398 0.000 0.716 87 K HN 0.784 nan 8.250 nan 0.000 0.450 88 Y N 2.070 122.366 120.300 -0.007 0.000 2.242 88 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 88 Y C 2.308 178.205 175.900 -0.004 0.000 1.137 88 Y CA 1.174 59.272 58.100 -0.004 0.000 1.181 88 Y CB -0.295 38.164 38.460 -0.001 0.000 0.989 88 Y HN 0.175 nan 8.280 nan 0.000 0.527 89 E N 0.539 120.814 120.200 0.125 0.000 2.007 89 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 89 E C 2.300 178.918 176.600 0.030 0.000 0.999 89 E CA 1.293 57.732 56.400 0.066 0.000 0.811 89 E CB -0.340 29.378 29.700 0.030 0.000 0.762 89 E HN 0.436 nan 8.360 nan 0.000 0.450 90 R N 1.476 121.977 120.500 0.001 0.000 2.094 90 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 90 R C 2.345 178.637 176.300 -0.013 0.000 1.137 90 R CA 1.853 57.944 56.100 -0.015 0.000 0.943 90 R CB -0.559 29.719 30.300 -0.036 0.000 0.850 90 R HN 0.147 nan 8.270 nan 0.000 0.433 91 A N 1.304 124.108 122.820 -0.027 0.000 1.903 91 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 91 A C 2.374 179.962 177.584 0.006 0.000 1.191 91 A CA 1.875 53.899 52.037 -0.022 0.000 0.638 91 A CB -0.747 18.227 19.000 -0.043 0.000 0.823 91 A HN 0.567 nan 8.150 nan 0.000 0.451 92 R N -0.483 120.035 120.500 0.029 0.000 2.093 92 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 92 R C 1.979 178.295 176.300 0.025 0.000 1.101 92 R CA 1.205 57.327 56.100 0.036 0.000 0.979 92 R CB -0.364 29.971 30.300 0.058 0.000 0.877 92 R HN 0.565 nan 8.270 nan 0.000 0.441 93 I N 1.097 121.681 120.570 0.023 0.000 2.076 93 I HA -0.355 3.815 4.170 -0.000 0.000 0.237 93 I C 2.282 178.404 176.117 0.009 0.000 1.059 93 I CA 1.463 62.775 61.300 0.019 0.000 1.317 93 I CB -0.436 37.574 38.000 0.017 0.000 1.037 93 I HN 0.192 nan 8.210 nan 0.000 0.398 94 L N 0.668 121.892 121.223 0.001 0.000 2.089 94 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 94 L C 2.619 179.486 176.870 -0.006 0.000 1.079 94 L CA 1.640 56.476 54.840 -0.007 0.000 0.758 94 L CB -1.258 40.794 42.059 -0.012 0.000 0.891 94 L HN 0.412 nan 8.230 nan 0.000 0.433 95 G N -0.529 108.271 108.800 0.000 0.000 2.639 95 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 95 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 95 G C 1.437 176.338 174.900 0.001 0.000 1.267 95 G CA 1.467 46.569 45.100 0.002 0.000 0.801 95 G HN 0.317 nan 8.290 nan 0.000 0.592 96 T N 0.910 115.468 114.554 0.007 0.000 2.536 96 T HA -0.253 4.097 4.350 -0.000 0.000 0.263 96 T C 2.380 177.077 174.700 -0.005 0.000 1.115 96 T CA 1.895 63.999 62.100 0.006 0.000 1.180 96 T CB -0.301 68.576 68.868 0.015 0.000 0.864 96 T HN 0.223 nan 8.240 nan 0.000 0.419 97 R N 1.674 122.170 120.500 -0.007 0.000 2.139 97 R HA -0.032 4.308 4.340 -0.000 0.000 0.243 97 R C 2.345 178.622 176.300 -0.038 0.000 1.145 97 R CA 1.708 57.793 56.100 -0.025 0.000 0.976 97 R CB -1.127 29.160 30.300 -0.022 0.000 0.866 97 R HN 0.474 nan 8.270 nan 0.000 0.449 98 A N 0.476 123.280 122.820 -0.027 0.000 1.845 98 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 98 A C 2.009 179.576 177.584 -0.029 0.000 1.195 98 A CA 1.719 53.739 52.037 -0.029 0.000 0.616 98 A CB -0.851 18.136 19.000 -0.020 0.000 0.832 98 A HN 0.400 nan 8.150 nan 0.000 0.443 99 L N -0.974 120.238 121.223 -0.020 0.000 2.131 99 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 99 L C 2.095 178.951 176.870 -0.022 0.000 1.092 99 L CA 2.303 57.133 54.840 -0.017 0.000 0.759 99 L CB -1.361 40.692 42.059 -0.009 0.000 0.903 99 L HN 0.435 nan 8.230 nan 0.000 0.435 100 Q N 0.559 120.343 119.800 -0.026 0.000 2.045 100 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 100 Q C 2.407 178.378 176.000 -0.049 0.000 0.991 100 Q CA 2.587 58.370 55.803 -0.032 0.000 0.851 100 Q CB -0.500 28.216 28.738 -0.037 0.000 0.911 100 Q HN 0.687 nan 8.270 nan 0.000 0.418 101 I N 1.097 121.628 120.570 -0.064 0.000 2.286 101 I HA -0.230 3.939 4.170 -0.000 0.000 0.248 101 I C 2.476 178.562 176.117 -0.052 0.000 1.115 101 I CA 1.380 62.634 61.300 -0.077 0.000 1.392 101 I CB -0.448 37.502 38.000 -0.084 0.000 1.065 101 I HN 0.161 nan 8.210 nan 0.000 0.418 102 S N 0.219 115.896 115.700 -0.038 0.000 2.603 102 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 102 S C 1.514 176.101 174.600 -0.022 0.000 0.972 102 S CA 0.423 58.607 58.200 -0.027 0.000 0.935 102 S CB -0.157 63.030 63.200 -0.021 0.000 0.769 102 S HN 0.348 nan 8.310 nan 0.000 0.536 103 M N 1.702 121.287 119.600 -0.024 0.000 2.549 103 M HA 0.282 4.762 4.480 -0.000 0.000 0.273 103 M C -0.042 176.247 176.300 -0.018 0.000 1.213 103 M CA -0.008 55.282 55.300 -0.017 0.000 0.976 103 M CB -0.729 31.863 32.600 -0.013 0.000 1.457 103 M HN 0.295 nan 8.290 nan 0.000 0.485 104 N N 0.040 118.726 118.700 -0.023 0.000 2.741 104 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 104 N C 0.266 175.760 175.510 -0.027 0.000 1.112 104 N CA 0.814 53.850 53.050 -0.022 0.000 0.750 104 N CB -1.094 37.386 38.487 -0.013 0.000 1.119 104 N HN 0.536 nan 8.380 nan 0.000 0.561 105 A N 0.748 123.544 122.820 -0.040 0.000 2.275 105 A HA 0.471 4.791 4.320 -0.000 0.000 0.276 105 A C -1.805 175.733 177.584 -0.076 0.000 1.232 105 A CA -0.053 51.954 52.037 -0.051 0.000 0.814 105 A CB -0.186 18.771 19.000 -0.071 0.000 1.145 105 A HN 0.117 nan 8.150 nan 0.000 0.508 106 P HA 0.562 nan 4.420 nan 0.000 0.304 106 P C -1.322 175.707 177.300 -0.452 0.000 1.365 106 P CA -0.504 62.519 63.100 -0.128 0.000 0.935 106 P CB 1.635 33.369 31.700 0.057 0.000 1.091 107 V N 3.252 122.951 119.914 -0.359 0.000 2.617 107 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 107 V C 0.195 176.101 176.094 -0.313 0.000 1.048 107 V CA -0.281 61.723 62.300 -0.495 0.000 0.964 107 V CB 0.888 32.581 31.823 -0.216 0.000 1.004 107 V HN 0.456 nan 8.190 nan 0.000 0.466 108 F N 2.882 122.831 119.950 -0.001 0.000 2.963 108 F HA 0.577 5.104 4.527 0.000 0.000 0.321 108 F C 0.107 175.906 175.800 -0.002 0.000 1.234 108 F CA -0.349 57.650 58.000 -0.001 0.000 1.296 108 F CB 0.531 39.530 39.000 -0.001 0.000 0.981 108 F HN 0.241 nan 8.300 nan 0.000 0.507 109 V N -1.867 118.113 119.914 0.111 0.000 3.087 109 V HA 0.284 4.404 4.120 -0.000 0.000 0.312 109 V C -1.181 174.937 176.094 0.041 0.000 1.482 109 V CA -1.044 61.296 62.300 0.066 0.000 1.015 109 V CB 2.241 34.084 31.823 0.034 0.000 1.055 109 V HN -0.130 nan 8.190 nan 0.000 0.478 110 D N 2.015 122.429 120.400 0.024 0.000 2.460 110 D HA 0.430 5.070 4.640 -0.000 0.000 0.232 110 D C -0.949 175.354 176.300 0.004 0.000 1.079 110 D CA -0.307 53.703 54.000 0.015 0.000 0.864 110 D CB 1.581 42.390 40.800 0.014 0.000 1.048 110 D HN 0.216 nan 8.370 nan 0.000 0.523 111 L N 2.423 123.645 121.223 -0.002 0.000 2.699 111 L HA 0.003 4.343 4.340 -0.000 0.000 0.283 111 L C 1.377 178.245 176.870 -0.004 0.000 1.166 111 L CA 0.481 55.316 54.840 -0.009 0.000 1.043 111 L CB -0.730 41.321 42.059 -0.014 0.000 1.369 111 L HN 0.239 nan 8.230 nan 0.000 0.462 112 E N 2.780 122.978 120.200 -0.003 0.000 2.975 112 E HA 0.179 4.529 4.350 -0.000 0.000 0.301 112 E C 1.285 177.882 176.600 -0.004 0.000 1.554 112 E CA 0.476 56.875 56.400 -0.002 0.000 1.716 112 E CB -0.329 29.370 29.700 -0.001 0.000 1.365 112 E HN 0.899 nan 8.360 nan 0.000 0.469 113 G N 0.819 109.616 108.800 -0.005 0.000 2.175 113 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 113 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 113 G C 0.160 175.055 174.900 -0.008 0.000 0.982 113 G CA -0.371 44.725 45.100 -0.005 0.000 0.641 113 G HN 0.306 nan 8.290 nan 0.000 0.527 114 E N 0.170 120.364 120.200 -0.010 0.000 2.392 114 E HA 0.505 4.855 4.350 -0.000 0.000 0.259 114 E C 1.377 177.968 176.600 -0.015 0.000 1.108 114 E CA 0.868 57.260 56.400 -0.012 0.000 0.916 114 E CB 1.047 30.738 29.700 -0.015 0.000 0.989 114 E HN 0.625 nan 8.360 nan 0.000 0.432 115 T N -3.124 111.420 114.554 -0.015 0.000 3.123 115 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 115 T C 0.082 174.771 174.700 -0.018 0.000 0.873 115 T CA -0.279 61.811 62.100 -0.016 0.000 0.854 115 T CB -0.001 68.859 68.868 -0.013 0.000 1.254 115 T HN 0.342 nan 8.240 nan 0.000 0.570 116 D N 4.310 124.699 120.400 -0.018 0.000 2.347 116 D HA 0.335 4.975 4.640 -0.000 0.000 0.235 116 D C -0.751 175.536 176.300 -0.022 0.000 1.149 116 D CA -2.188 51.801 54.000 -0.018 0.000 0.850 116 D CB 1.614 42.405 40.800 -0.015 0.000 1.061 116 D HN -0.070 nan 8.370 nan 0.000 0.487 117 P HA -0.289 nan 4.420 nan 0.000 0.219 117 P C 1.585 178.866 177.300 -0.031 0.000 1.161 117 P CA 0.820 63.901 63.100 -0.032 0.000 0.909 117 P CB 0.145 31.826 31.700 -0.031 0.000 0.793 118 L N -1.009 120.199 121.223 -0.024 0.000 2.261 118 L HA -0.100 4.240 4.340 -0.000 0.000 0.216 118 L C 2.656 179.513 176.870 -0.022 0.000 1.114 118 L CA 1.749 56.576 54.840 -0.022 0.000 0.777 118 L CB -1.108 40.941 42.059 -0.017 0.000 0.910 118 L HN -0.222 nan 8.230 nan 0.000 0.440 119 R N -0.679 119.808 120.500 -0.022 0.000 2.055 119 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 119 R C 2.077 178.364 176.300 -0.023 0.000 1.135 119 R CA 1.544 57.632 56.100 -0.020 0.000 0.959 119 R CB -0.681 29.608 30.300 -0.018 0.000 0.854 119 R HN 0.296 nan 8.270 nan 0.000 0.431 120 I N 0.646 121.199 120.570 -0.029 0.000 2.145 120 I HA -0.311 3.859 4.170 -0.000 0.000 0.244 120 I C 2.180 178.273 176.117 -0.040 0.000 1.075 120 I CA 2.001 63.279 61.300 -0.037 0.000 1.332 120 I CB -0.634 37.337 38.000 -0.049 0.000 1.033 120 I HN 0.240 nan 8.210 nan 0.000 0.410 121 A N -0.458 122.338 122.820 -0.040 0.000 1.930 121 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 121 A C 2.360 179.930 177.584 -0.023 0.000 1.175 121 A CA 1.456 53.471 52.037 -0.037 0.000 0.627 121 A CB -0.555 18.424 19.000 -0.034 0.000 0.815 121 A HN 0.362 nan 8.150 nan 0.000 0.443 122 M N -0.798 118.790 119.600 -0.021 0.000 2.202 122 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 122 M C 2.213 178.505 176.300 -0.013 0.000 1.063 122 M CA 1.998 57.288 55.300 -0.017 0.000 1.097 122 M CB -0.394 32.196 32.600 -0.017 0.000 1.382 122 M HN 0.551 nan 8.290 nan 0.000 0.413 123 K N 0.867 121.260 120.400 -0.013 0.000 1.991 123 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 123 K C 1.626 178.226 176.600 -0.001 0.000 1.045 123 K CA 1.258 57.540 56.287 -0.007 0.000 0.937 123 K CB -0.050 32.445 32.500 -0.008 0.000 0.720 123 K HN 0.211 nan 8.250 nan 0.000 0.438 124 E N 0.375 120.573 120.200 -0.004 0.000 2.301 124 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 124 E C 1.813 178.425 176.600 0.020 0.000 1.017 124 E CA 1.104 57.510 56.400 0.010 0.000 0.831 124 E CB -0.070 29.622 29.700 -0.014 0.000 0.742 124 E HN 0.252 nan 8.360 nan 0.000 0.491 125 L N 0.192 121.419 121.223 0.006 0.000 2.071 125 L HA 0.053 4.393 4.340 -0.000 0.000 0.201 125 L C 2.187 179.059 176.870 0.003 0.000 1.076 125 L CA 1.829 56.672 54.840 0.005 0.000 0.755 125 L CB -0.612 41.444 42.059 -0.005 0.000 0.915 125 L HN -0.028 nan 8.230 nan 0.000 0.445 126 A N -0.841 121.978 122.820 -0.002 0.000 2.076 126 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 126 A C 1.854 179.439 177.584 0.002 0.000 1.160 126 A CA 1.911 53.945 52.037 -0.005 0.000 0.653 126 A CB -0.621 18.375 19.000 -0.006 0.000 0.801 126 A HN 0.679 nan 8.150 nan 0.000 0.455 127 E N -1.129 119.078 120.200 0.011 0.000 2.501 127 E HA 0.161 4.511 4.350 -0.000 0.000 0.200 127 E C -0.218 176.397 176.600 0.025 0.000 1.016 127 E CA -0.355 56.056 56.400 0.018 0.000 0.921 127 E CB 0.144 29.859 29.700 0.026 0.000 1.034 127 E HN 0.466 nan 8.360 nan 0.000 0.468 128 K N 1.217 121.630 120.400 0.023 0.000 2.938 128 K HA -0.239 4.081 4.320 -0.000 0.000 0.250 128 K C -0.406 176.222 176.600 0.047 0.000 0.939 128 K CA 0.741 57.045 56.287 0.029 0.000 0.694 128 K CB -0.779 31.732 32.500 0.018 0.000 1.267 128 K HN 0.105 nan 8.250 nan 0.000 0.483 129 K N 0.893 121.336 120.400 0.072 0.000 3.016 129 K HA 0.253 4.573 4.320 -0.000 0.000 0.226 129 K C -0.360 176.357 176.600 0.195 0.000 1.245 129 K CA -0.079 56.279 56.287 0.119 0.000 1.174 129 K CB 0.301 32.886 32.500 0.141 0.000 1.572 129 K HN 0.179 nan 8.250 nan 0.000 0.462 130 I N 2.955 123.608 120.570 0.140 0.000 2.437 130 I HA 0.180 4.350 4.170 -0.000 0.000 0.279 130 I C -2.114 174.087 176.117 0.139 0.000 1.028 130 I CA -2.342 59.046 61.300 0.147 0.000 1.142 130 I CB 1.386 39.430 38.000 0.073 0.000 1.266 130 I HN 0.013 nan 8.210 nan 0.000 0.461 131 P HA 0.218 nan 4.420 nan 0.000 0.263 131 P C -0.862 176.496 177.300 0.096 0.000 1.345 131 P CA 0.479 63.654 63.100 0.125 0.000 1.119 131 P CB 0.554 32.346 31.700 0.153 0.000 1.363 132 L N 3.004 124.267 121.223 0.068 0.000 2.582 132 L HA 0.508 4.848 4.340 -0.000 0.000 0.257 132 L C -0.715 176.184 176.870 0.048 0.000 0.974 132 L CA -1.224 53.648 54.840 0.054 0.000 0.851 132 L CB 2.647 44.738 42.059 0.054 0.000 1.424 132 L HN -0.029 nan 8.230 nan 0.000 0.412 133 V N 1.744 121.682 119.914 0.039 0.000 2.709 133 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 133 V C -0.373 175.746 176.094 0.041 0.000 1.062 133 V CA -0.502 61.822 62.300 0.040 0.000 0.901 133 V CB 2.283 34.110 31.823 0.007 0.000 1.003 133 V HN 0.481 nan 8.190 nan 0.000 0.425 134 I N 3.847 124.458 120.570 0.068 0.000 2.312 134 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 134 I C 0.417 176.560 176.117 0.044 0.000 1.008 134 I CA -0.298 61.035 61.300 0.056 0.000 1.226 134 I CB 1.148 39.175 38.000 0.045 0.000 1.371 134 I HN 0.609 nan 8.210 nan 0.000 0.468 135 R N 7.229 127.722 120.500 -0.012 0.000 2.287 135 R HA 0.332 4.672 4.340 -0.000 0.000 0.327 135 R C -0.469 175.747 176.300 -0.141 0.000 1.109 135 R CA -0.584 55.430 56.100 -0.143 0.000 1.013 135 R CB 0.352 30.499 30.300 -0.255 0.000 1.126 135 R HN 0.545 nan 8.270 nan 0.000 0.503 136 R N 3.543 124.013 120.500 -0.050 0.000 2.316 136 R HA 0.099 4.439 4.340 -0.000 0.000 0.314 136 R C -0.826 175.444 176.300 -0.050 0.000 1.069 136 R CA -0.098 56.002 56.100 0.000 0.000 0.959 136 R CB 0.598 30.912 30.300 0.023 0.000 0.987 136 R HN 0.448 nan 8.270 nan 0.000 0.446 137 Y N 2.581 122.966 120.300 0.141 0.000 2.310 137 Y HA 0.241 4.791 4.550 0.000 0.000 0.326 137 Y C 0.300 176.244 175.900 0.073 0.000 1.151 137 Y CA -0.519 57.658 58.100 0.128 0.000 1.195 137 Y CB 0.884 39.398 38.460 0.091 0.000 1.210 137 Y HN 0.322 nan 8.280 nan 0.000 0.483 138 L N 5.494 126.823 121.223 0.177 0.000 2.334 138 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 138 L C -1.265 175.661 176.870 0.093 0.000 1.036 138 L CA -1.732 53.171 54.840 0.105 0.000 0.807 138 L CB 1.325 43.423 42.059 0.064 0.000 1.231 138 L HN 0.458 nan 8.230 nan 0.000 0.438 139 P HA -0.270 nan 4.420 nan 0.000 0.218 139 P C 0.638 177.955 177.300 0.027 0.000 1.150 139 P CA 1.758 64.880 63.100 0.037 0.000 0.841 139 P CB 0.060 31.773 31.700 0.022 0.000 0.784 140 D N -0.970 119.444 120.400 0.024 0.000 2.183 140 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 140 D C 1.670 177.973 176.300 0.005 0.000 0.969 140 D CA 1.834 55.839 54.000 0.007 0.000 0.842 140 D CB -0.565 40.234 40.800 -0.002 0.000 0.957 140 D HN 0.337 nan 8.370 nan 0.000 0.484 141 G N -0.178 108.637 108.800 0.026 0.000 2.551 141 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.186 141 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.186 141 G C 0.368 175.244 174.900 -0.040 0.000 1.002 141 G CA 0.295 45.415 45.100 0.034 0.000 0.723 141 G HN 0.645 nan 8.290 nan 0.000 0.481 142 S N 0.653 116.282 115.700 -0.119 0.000 2.655 142 S HA 0.865 5.335 4.470 -0.000 0.000 0.265 142 S C -0.078 174.375 174.600 -0.246 0.000 1.240 142 S CA 0.145 58.146 58.200 -0.332 0.000 0.986 142 S CB 1.239 64.319 63.200 -0.199 0.000 0.985 142 S HN 1.386 nan 8.310 nan 0.000 0.562 143 F N -2.138 117.765 119.950 -0.079 0.000 2.726 143 F HA 0.782 5.309 4.527 -0.000 0.000 0.324 143 F C -0.871 174.898 175.800 -0.053 0.000 1.140 143 F CA -1.932 55.968 58.000 -0.166 0.000 0.964 143 F CB 0.582 39.330 39.000 -0.420 0.000 1.399 143 F HN 0.600 nan 8.300 nan 0.000 0.491 144 E N 0.741 121.117 120.200 0.292 0.000 2.281 144 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 144 E C -1.830 174.926 176.600 0.260 0.000 0.893 144 E CA -0.809 55.755 56.400 0.273 0.000 0.798 144 E CB 2.141 32.124 29.700 0.472 0.000 1.245 144 E HN 0.450 nan 8.360 nan 0.000 0.410 145 D N 1.832 122.255 120.400 0.039 0.000 2.255 145 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 145 D C -0.864 175.503 176.300 0.111 0.000 1.078 145 D CA 0.242 54.261 54.000 0.031 0.000 0.896 145 D CB 0.632 41.338 40.800 -0.156 0.000 1.194 145 D HN 0.209 nan 8.370 nan 0.000 0.429 146 W N 0.405 121.669 121.300 -0.061 0.000 3.256 146 W HA 0.320 4.980 4.660 -0.000 0.000 0.324 146 W C -0.185 176.318 176.519 -0.026 0.000 1.196 146 W CA -0.922 56.406 57.345 -0.029 0.000 1.206 146 W CB 0.749 30.206 29.460 -0.006 0.000 1.385 146 W HN 0.238 nan 8.180 nan 0.000 0.522 147 S N -0.318 115.495 115.700 0.189 0.000 2.632 147 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 147 S C 0.438 175.110 174.600 0.120 0.000 1.260 147 S CA -0.699 57.568 58.200 0.111 0.000 1.010 147 S CB 1.352 64.587 63.200 0.058 0.000 0.965 147 S HN 0.365 nan 8.310 nan 0.000 0.534 148 V N 0.924 120.886 119.914 0.081 0.000 2.759 148 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 148 V C 2.561 178.688 176.094 0.055 0.000 1.080 148 V CA 1.931 64.269 62.300 0.063 0.000 1.101 148 V CB -1.379 30.473 31.823 0.049 0.000 0.698 148 V HN 1.007 nan 8.190 nan 0.000 0.477 149 E N 0.373 120.606 120.200 0.055 0.000 2.047 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 149 E C 2.150 178.781 176.600 0.051 0.000 0.987 149 E CA 1.247 57.672 56.400 0.042 0.000 0.799 149 E CB 0.063 29.782 29.700 0.031 0.000 0.752 149 E HN 0.724 nan 8.360 nan 0.000 0.449 150 E N 0.645 120.895 120.200 0.083 0.000 1.996 150 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 150 E C 0.490 177.174 176.600 0.140 0.000 1.002 150 E CA 0.358 56.831 56.400 0.121 0.000 0.840 150 E CB -0.332 29.480 29.700 0.187 0.000 0.786 150 E HN 0.201 nan 8.360 nan 0.000 0.469 151 L N 2.825 124.169 121.223 0.201 0.000 2.927 151 L HA -0.168 4.172 4.340 -0.000 0.000 0.292 151 L C 0.349 177.217 176.870 -0.002 0.000 1.088 151 L CA 0.040 54.951 54.840 0.119 0.000 0.969 151 L CB -0.709 41.385 42.059 0.058 0.000 1.399 151 L HN 0.238 nan 8.230 nan 0.000 0.458 152 I N 4.054 124.581 120.570 -0.072 0.000 2.775 152 I HA -0.047 4.123 4.170 -0.000 0.000 0.290 152 I C 0.487 176.426 176.117 -0.297 0.000 1.203 152 I CA 0.125 61.270 61.300 -0.258 0.000 1.433 152 I CB 0.796 38.448 38.000 -0.580 0.000 1.354 152 I HN 0.287 nan 8.210 nan 0.000 0.579 153 V N 5.718 125.491 119.914 -0.234 0.000 2.233 153 V HA 0.061 4.181 4.120 -0.000 0.000 0.261 153 V C 0.761 176.751 176.094 -0.174 0.000 1.076 153 V CA -0.361 61.839 62.300 -0.167 0.000 1.001 153 V CB 0.325 32.093 31.823 -0.091 0.000 1.206 153 V HN 0.771 nan 8.190 nan 0.000 0.468 154 D N 2.089 122.343 120.400 -0.244 0.000 2.087 154 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 154 D C 1.202 177.467 176.300 -0.058 0.000 0.982 154 D CA 0.852 54.767 54.000 -0.141 0.000 0.900 154 D CB 0.129 40.891 40.800 -0.063 0.000 1.072 154 D HN 0.317 nan 8.370 nan 0.000 0.459 155 L N 0.000 121.212 121.223 -0.018 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 155 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502