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 2fkd_1_N DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.609 174.600 0.014 0.000 1.055 83 S CA 0.000 58.206 58.200 0.010 0.000 1.107 83 S CB 0.000 63.205 63.200 0.008 0.000 0.593 84 D N 2.757 123.169 120.400 0.021 0.000 2.456 84 D HA 0.635 5.275 4.640 0.001 0.000 0.219 84 D C -0.022 176.296 176.300 0.030 0.000 1.126 84 D CA 0.145 54.160 54.000 0.026 0.000 0.890 84 D CB 1.194 42.013 40.800 0.032 0.000 1.025 84 D HN 0.732 nan 8.370 nan 0.000 0.511 85 A N 3.724 126.557 122.820 0.022 0.000 2.401 85 A HA 0.415 4.736 4.320 0.001 0.000 0.259 85 A C 0.117 177.714 177.584 0.022 0.000 1.103 85 A CA -0.270 51.778 52.037 0.019 0.000 0.789 85 A CB 0.697 19.703 19.000 0.011 0.000 1.035 85 A HN 0.466 nan 8.150 nan 0.000 0.491 86 K N 1.459 121.873 120.400 0.022 0.000 2.427 86 K HA 0.611 4.931 4.320 0.001 0.000 0.252 86 K C -1.051 175.560 176.600 0.019 0.000 0.931 86 K CA -0.426 55.877 56.287 0.028 0.000 0.793 86 K CB 1.289 33.823 32.500 0.056 0.000 1.211 86 K HN 0.587 nan 8.250 nan 0.000 0.426 87 R N 3.289 123.799 120.500 0.016 0.000 2.460 87 R HA 0.617 4.957 4.340 0.001 0.000 0.303 87 R C -0.645 175.667 176.300 0.020 0.000 0.968 87 R CA -0.378 55.730 56.100 0.013 0.000 0.889 87 R CB 0.981 31.283 30.300 0.004 0.000 1.123 87 R HN 0.662 nan 8.270 nan 0.000 0.455 88 I N 1.438 122.028 120.570 0.032 0.000 2.545 88 I HA 0.279 4.449 4.170 0.001 0.000 0.292 88 I C -0.176 175.967 176.117 0.044 0.000 1.040 88 I CA -1.192 60.136 61.300 0.048 0.000 1.068 88 I CB 2.270 40.325 38.000 0.091 0.000 1.251 88 I HN 0.431 nan 8.210 nan 0.000 0.424 89 E N 2.974 123.213 120.200 0.065 0.000 2.417 89 E HA 0.279 4.629 4.350 0.001 0.000 0.261 89 E C 0.062 176.697 176.600 0.058 0.000 1.000 89 E CA 0.368 56.787 56.400 0.031 0.000 0.919 89 E CB 0.846 30.618 29.700 0.121 0.000 0.955 89 E HN 0.713 nan 8.360 nan 0.000 0.455 90 G N 2.534 111.225 108.800 -0.181 0.000 2.417 90 G HA2 0.621 4.581 3.960 0.001 0.000 0.334 90 G HA3 0.621 4.581 3.960 0.001 0.000 0.334 90 G C -1.245 173.375 174.900 -0.466 0.000 1.150 90 G CA -0.438 44.592 45.100 -0.116 0.000 0.923 90 G HN 0.360 nan 8.290 nan 0.000 0.485 91 F N -1.079 118.852 119.950 -0.032 0.000 2.685 91 F HA 0.688 5.215 4.527 0.000 0.000 0.315 91 F C 0.313 176.105 175.800 -0.013 0.000 1.126 91 F CA -0.880 57.109 58.000 -0.019 0.000 0.950 91 F CB 2.302 41.291 39.000 -0.017 0.000 1.360 91 F HN 0.630 nan 8.300 nan 0.000 0.469 92 T N -0.087 114.585 114.554 0.197 0.000 2.893 92 T HA 0.757 5.107 4.350 0.001 0.000 0.291 92 T C -1.784 172.985 174.700 0.114 0.000 1.028 92 T CA -0.695 61.476 62.100 0.118 0.000 0.995 92 T CB 1.815 70.725 68.868 0.070 0.000 1.051 92 T HN 0.633 nan 8.240 nan 0.000 0.470 93 L N 2.093 123.365 121.223 0.081 0.000 2.343 93 L HA 0.829 5.169 4.340 0.001 0.000 0.278 93 L C -0.632 176.263 176.870 0.042 0.000 0.996 93 L CA -0.027 54.843 54.840 0.050 0.000 0.831 93 L CB 1.531 43.600 42.059 0.016 0.000 1.232 93 L HN 0.946 nan 8.230 nan 0.000 0.413 94 S N 3.182 118.903 115.700 0.035 0.000 2.536 94 S HA 0.494 4.965 4.470 0.001 0.000 0.271 94 S C -0.527 174.087 174.600 0.023 0.000 1.134 94 S CA -0.382 57.836 58.200 0.030 0.000 0.897 94 S CB 1.037 64.256 63.200 0.033 0.000 1.094 94 S HN 0.741 nan 8.310 nan 0.000 0.473 95 E N 2.046 122.257 120.200 0.019 0.000 2.539 95 E HA -0.219 4.132 4.350 0.001 0.000 0.253 95 E C -0.360 176.248 176.600 0.012 0.000 1.145 95 E CA 0.991 57.401 56.400 0.015 0.000 0.738 95 E CB -1.372 28.337 29.700 0.015 0.000 1.308 95 E HN 0.850 nan 8.360 nan 0.000 0.409 96 E N -2.311 117.895 120.200 0.011 0.000 3.286 96 E HA -0.241 4.110 4.350 0.001 0.000 0.292 96 E C -0.141 176.463 176.600 0.008 0.000 0.928 96 E CA 1.049 57.453 56.400 0.006 0.000 0.982 96 E CB -1.185 28.518 29.700 0.006 0.000 1.500 96 E HN 0.432 nan 8.360 nan 0.000 0.441 97 I N 1.375 121.954 120.570 0.015 0.000 2.378 97 I HA 0.250 4.420 4.170 0.001 0.000 0.291 97 I C -0.235 175.903 176.117 0.035 0.000 0.992 97 I CA -0.970 60.343 61.300 0.022 0.000 1.154 97 I CB 1.176 39.191 38.000 0.024 0.000 1.315 97 I HN -0.032 nan 8.210 nan 0.000 0.448 98 L N 8.279 129.527 121.223 0.040 0.000 2.292 98 L HA 0.481 4.821 4.340 0.001 0.000 0.284 98 L C -0.548 176.399 176.870 0.129 0.000 1.065 98 L CA 0.069 54.953 54.840 0.074 0.000 0.806 98 L CB 0.673 42.749 42.059 0.030 0.000 1.175 98 L HN 0.498 nan 8.230 nan 0.000 0.431 99 K N 2.611 123.117 120.400 0.177 0.000 2.443 99 K HA 0.522 4.842 4.320 0.001 0.000 0.252 99 K C -0.583 176.098 176.600 0.135 0.000 0.933 99 K CA -0.540 55.831 56.287 0.139 0.000 0.792 99 K CB 1.491 34.032 32.500 0.069 0.000 1.185 99 K HN 0.793 nan 8.250 nan 0.000 0.425 100 S N 2.098 117.806 115.700 0.013 0.000 2.579 100 S HA 0.216 4.686 4.470 0.001 0.000 0.275 100 S C -0.110 174.339 174.600 -0.252 0.000 1.345 100 S CA -0.118 57.886 58.200 -0.326 0.000 1.031 100 S CB 1.104 64.129 63.200 -0.291 0.000 0.892 100 S HN 0.714 nan 8.310 nan 0.000 0.529 101 D N -0.352 119.834 120.400 -0.357 0.000 2.946 101 D HA 0.306 4.947 4.640 0.001 0.000 0.337 101 D C -1.164 175.023 176.300 -0.188 0.000 1.332 101 D CA -0.796 53.087 54.000 -0.194 0.000 0.935 101 D CB 1.042 41.773 40.800 -0.114 0.000 1.440 101 D HN 0.630 nan 8.370 nan 0.000 0.540 102 K N 0.722 121.054 120.400 -0.112 0.000 2.527 102 K HA 0.034 4.355 4.320 0.001 0.000 0.278 102 K C 0.268 176.812 176.600 -0.094 0.000 0.981 102 K CA 0.321 56.557 56.287 -0.086 0.000 1.009 102 K CB 0.391 32.861 32.500 -0.051 0.000 0.895 102 K HN 0.214 nan 8.250 nan 0.000 0.493 103 Q N 1.571 121.325 119.800 -0.077 0.000 2.454 103 Q HA 0.112 4.452 4.340 0.001 0.000 0.247 103 Q C -0.655 175.325 176.000 -0.032 0.000 1.028 103 Q CA -0.134 55.633 55.803 -0.059 0.000 0.910 103 Q CB 0.641 29.354 28.738 -0.043 0.000 1.276 103 Q HN 0.260 nan 8.270 nan 0.000 0.489 104 L N 0.712 121.928 121.223 -0.011 0.000 2.362 104 L HA 0.290 4.630 4.340 0.001 0.000 0.275 104 L C -0.692 176.186 176.870 0.013 0.000 0.998 104 L CA -0.012 54.831 54.840 0.004 0.000 0.820 104 L CB 2.136 44.207 42.059 0.019 0.000 1.270 104 L HN 0.534 nan 8.230 nan 0.000 0.415 105 S N 4.108 119.807 115.700 -0.002 0.000 2.430 105 S HA 0.755 5.225 4.470 0.001 0.000 0.289 105 S C -0.630 173.944 174.600 -0.043 0.000 1.143 105 S CA -0.440 57.753 58.200 -0.011 0.000 1.067 105 S CB 0.215 63.410 63.200 -0.010 0.000 0.964 105 S HN 0.440 nan 8.310 nan 0.000 0.485 106 V N 4.008 123.882 119.914 -0.067 0.000 3.074 106 V HA 0.529 4.649 4.120 0.001 0.000 0.314 106 V C -0.311 175.720 176.094 -0.106 0.000 1.117 106 V CA -1.082 61.082 62.300 -0.227 0.000 1.014 106 V CB 2.092 33.670 31.823 -0.408 0.000 1.057 106 V HN 0.845 nan 8.190 nan 0.000 0.438 107 D N 0.997 121.353 120.400 -0.073 0.000 2.175 107 D HA 0.463 5.103 4.640 0.001 0.000 0.248 107 D C 0.847 177.229 176.300 0.136 0.000 1.047 107 D CA 0.056 54.108 54.000 0.087 0.000 0.883 107 D CB 2.356 43.249 40.800 0.155 0.000 1.180 107 D HN 0.609 nan 8.370 nan 0.000 0.438 108 A N 3.408 126.311 122.820 0.139 0.000 2.070 108 A HA -0.190 4.131 4.320 0.001 0.000 0.220 108 A C 1.862 179.542 177.584 0.160 0.000 1.159 108 A CA 1.286 53.442 52.037 0.199 0.000 0.656 108 A CB -0.427 18.653 19.000 0.133 0.000 0.800 108 A HN 0.747 nan 8.150 nan 0.000 0.453 109 Q N -1.865 117.990 119.800 0.092 0.000 2.439 109 Q HA -0.058 4.282 4.340 0.001 0.000 0.211 109 Q C 1.204 177.156 176.000 -0.080 0.000 0.978 109 Q CA 0.822 56.631 55.803 0.009 0.000 0.897 109 Q CB -0.272 28.448 28.738 -0.029 0.000 0.956 109 Q HN 0.809 nan 8.270 nan 0.000 0.483 110 F N -0.883 118.812 119.950 -0.424 0.000 2.325 110 F HA -0.061 4.466 4.527 0.001 0.000 0.299 110 F C 0.103 175.335 175.800 -0.947 0.000 1.090 110 F CA 0.464 57.950 58.000 -0.856 0.000 1.392 110 F CB 0.471 38.538 39.000 -1.555 0.000 1.053 110 F HN -0.077 nan 8.300 nan 0.000 0.521 111 F N -0.653 119.350 119.950 0.088 0.000 2.449 111 F HA 0.234 4.761 4.527 0.001 0.000 0.342 111 F C 1.291 177.098 175.800 0.011 0.000 1.127 111 F CA -0.867 57.150 58.000 0.028 0.000 0.975 111 F CB 0.898 39.906 39.000 0.013 0.000 1.146 111 F HN -0.245 nan 8.300 nan 0.000 0.444 112 T N -0.624 114.014 114.554 0.141 0.000 2.674 112 T HA -0.066 4.285 4.350 0.001 0.000 0.265 112 T C 0.750 175.505 174.700 0.090 0.000 1.039 112 T CA 0.885 63.033 62.100 0.079 0.000 1.150 112 T CB -0.166 68.731 68.868 0.048 0.000 0.864 112 T HN 0.356 nan 8.240 nan 0.000 0.427 113 K N 2.416 122.876 120.400 0.101 0.000 2.144 113 K HA 0.450 4.770 4.320 0.001 0.000 0.270 113 K C -2.791 173.853 176.600 0.075 0.000 1.005 113 K CA -2.260 54.067 56.287 0.067 0.000 0.932 113 K CB 0.962 33.487 32.500 0.041 0.000 1.021 113 K HN 0.152 nan 8.250 nan 0.000 0.462 114 P HA -0.026 nan 4.420 nan 0.000 0.267 114 P C -1.185 176.081 177.300 -0.057 0.000 1.205 114 P CA -0.217 62.892 63.100 0.016 0.000 0.765 114 P CB 0.442 32.148 31.700 0.010 0.000 0.828 115 L N 4.514 125.643 121.223 -0.156 0.000 2.360 115 L HA 0.220 4.561 4.340 0.001 0.000 0.265 115 L C 1.255 178.004 176.870 -0.202 0.000 1.066 115 L CA 0.328 54.988 54.840 -0.300 0.000 0.929 115 L CB -0.284 41.297 42.059 -0.796 0.000 1.306 115 L HN 0.413 nan 8.230 nan 0.000 0.434 116 T N -0.252 114.234 114.554 -0.115 0.000 2.684 116 T HA -0.001 4.349 4.350 0.001 0.000 0.253 116 T C 0.627 175.288 174.700 -0.066 0.000 1.057 116 T CA 0.523 62.580 62.100 -0.071 0.000 1.162 116 T CB -0.188 68.656 68.868 -0.039 0.000 0.868 116 T HN 0.401 nan 8.240 nan 0.000 0.409 117 D N 2.218 122.583 120.400 -0.059 0.000 2.479 117 D HA 0.529 5.170 4.640 0.001 0.000 0.218 117 D C -0.067 176.199 176.300 -0.057 0.000 1.131 117 D CA -0.230 53.747 54.000 -0.039 0.000 0.916 117 D CB 0.212 41.001 40.800 -0.019 0.000 1.022 117 D HN 0.575 nan 8.370 nan 0.000 0.515 118 G N 2.177 110.942 108.800 -0.058 0.000 2.600 118 G HA2 0.691 4.652 3.960 0.001 0.000 0.303 118 G HA3 0.691 4.652 3.960 0.001 0.000 0.303 118 G C -0.606 174.302 174.900 0.013 0.000 1.253 118 G CA -0.715 44.347 45.100 -0.063 0.000 0.974 118 G HN 0.387 nan 8.290 nan 0.000 0.483 119 M N 0.213 119.818 119.600 0.009 0.000 2.591 119 M HA 0.622 5.102 4.480 0.001 0.000 0.306 119 M C -0.398 175.928 176.300 0.043 0.000 1.190 119 M CA -0.834 54.505 55.300 0.065 0.000 0.889 119 M CB 2.843 35.354 32.600 -0.148 0.000 1.728 119 M HN 0.574 nan 8.290 nan 0.000 0.458 120 A N 3.467 126.341 122.820 0.090 0.000 2.293 120 A HA 0.705 5.026 4.320 0.001 0.000 0.312 120 A C -0.907 176.675 177.584 -0.003 0.000 1.309 120 A CA -0.653 51.298 52.037 -0.143 0.000 0.839 120 A CB 0.358 19.278 19.000 -0.133 0.000 1.155 120 A HN 0.685 nan 8.150 nan 0.000 0.501 121 I N 2.009 122.552 120.570 -0.046 0.000 2.312 121 I HA 0.358 4.528 4.170 0.001 0.000 0.290 121 I C 0.438 176.610 176.117 0.092 0.000 1.008 121 I CA -0.481 60.862 61.300 0.072 0.000 1.226 121 I CB 1.169 39.199 38.000 0.049 0.000 1.371 121 I HN 0.728 nan 8.210 nan 0.000 0.468 122 R N 3.951 124.507 120.500 0.094 0.000 2.216 122 R HA 0.391 4.732 4.340 0.001 0.000 0.332 122 R C -0.482 175.894 176.300 0.126 0.000 1.056 122 R CA 0.164 56.319 56.100 0.090 0.000 0.901 122 R CB 0.550 30.888 30.300 0.063 0.000 1.039 122 R HN 0.702 nan 8.270 nan 0.000 0.456 123 S N 3.685 119.492 115.700 0.178 0.000 2.668 123 S HA 0.137 4.607 4.470 0.001 0.000 0.277 123 S C -1.329 173.374 174.600 0.173 0.000 1.170 123 S CA -0.578 57.729 58.200 0.177 0.000 0.994 123 S CB 0.514 63.831 63.200 0.195 0.000 1.051 123 S HN 0.825 nan 8.310 nan 0.000 0.484 124 E N 3.017 123.281 120.200 0.105 0.000 2.197 124 E HA -0.238 4.112 4.350 0.001 0.000 0.184 124 E C 0.810 177.446 176.600 0.061 0.000 1.439 124 E CA 0.726 57.174 56.400 0.079 0.000 0.688 124 E CB -2.321 27.429 29.700 0.083 0.000 1.090 124 E HN 1.764 nan 8.360 nan 0.000 0.341 125 G N 0.476 109.304 108.800 0.047 0.000 2.168 125 G HA2 -0.366 3.594 3.960 0.001 0.000 0.257 125 G HA3 -0.366 3.594 3.960 0.001 0.000 0.257 125 G C 0.086 174.976 174.900 -0.017 0.000 0.997 125 G CA 1.070 46.182 45.100 0.020 0.000 0.708 125 G HN 0.582 nan 8.290 nan 0.000 0.520 126 K N -1.074 119.318 120.400 -0.013 0.000 2.444 126 K HA 0.797 5.117 4.320 0.001 0.000 0.252 126 K C -0.463 176.082 176.600 -0.093 0.000 0.993 126 K CA -1.015 55.195 56.287 -0.128 0.000 0.847 126 K CB 2.043 34.378 32.500 -0.274 0.000 1.340 126 K HN 0.091 nan 8.250 nan 0.000 0.446 127 I N 2.492 122.976 120.570 -0.143 0.000 2.439 127 I HA 0.269 4.440 4.170 0.001 0.000 0.283 127 I C -1.262 174.669 176.117 -0.310 0.000 1.023 127 I CA -0.738 60.476 61.300 -0.143 0.000 1.100 127 I CB 0.896 38.873 38.000 -0.038 0.000 1.238 127 I HN 0.450 nan 8.210 nan 0.000 0.445 128 Y N 5.565 125.766 120.300 -0.165 0.000 2.313 128 Y HA 0.413 4.963 4.550 0.001 0.000 0.332 128 Y C -0.280 175.458 175.900 -0.269 0.000 1.071 128 Y CA -0.273 57.781 58.100 -0.077 0.000 1.169 128 Y CB 0.795 39.236 38.460 -0.031 0.000 1.192 128 Y HN 0.314 nan 8.280 nan 0.000 0.487 129 F N 2.643 122.732 119.950 0.231 0.000 2.404 129 F HA 0.531 5.058 4.527 0.000 0.000 0.354 129 F C -0.319 175.537 175.800 0.093 0.000 1.122 129 F CA -0.964 57.149 58.000 0.188 0.000 1.080 129 F CB 0.867 40.087 39.000 0.366 0.000 1.131 129 F HN 0.083 nan 8.300 nan 0.000 0.471 130 V N 2.197 122.171 119.914 0.100 0.000 2.628 130 V HA 0.324 4.444 4.120 0.001 0.000 0.306 130 V C -0.837 175.209 176.094 -0.080 0.000 1.045 130 V CA -0.793 61.495 62.300 -0.020 0.000 0.905 130 V CB 2.104 33.884 31.823 -0.072 0.000 0.997 130 V HN 0.544 nan 8.190 nan 0.000 0.436 131 D N 2.693 123.010 120.400 -0.138 0.000 2.454 131 D HA 0.306 4.947 4.640 0.001 0.000 0.225 131 D C 0.875 177.102 176.300 -0.121 0.000 1.081 131 D CA -0.387 53.529 54.000 -0.140 0.000 0.864 131 D CB 1.308 42.015 40.800 -0.156 0.000 1.040 131 D HN 0.459 nan 8.370 nan 0.000 0.517 132 K N 1.720 122.077 120.400 -0.071 0.000 2.360 132 K HA -0.092 4.229 4.320 0.001 0.000 0.201 132 K C 1.193 177.802 176.600 0.015 0.000 1.046 132 K CA 0.755 57.028 56.287 -0.023 0.000 0.945 132 K CB 0.370 32.857 32.500 -0.022 0.000 0.750 132 K HN 0.374 nan 8.250 nan 0.000 0.464 133 Q N -0.042 119.756 119.800 -0.004 0.000 2.408 133 Q HA 0.166 4.506 4.340 0.001 0.000 0.205 133 Q C 0.382 176.412 176.000 0.049 0.000 0.919 133 Q CA 0.143 55.958 55.803 0.021 0.000 0.932 133 Q CB 0.204 28.943 28.738 0.001 0.000 1.058 133 Q HN 0.228 nan 8.270 nan 0.000 0.517 134 A N 1.299 124.134 122.820 0.026 0.000 2.561 134 A HA 0.183 4.504 4.320 0.001 0.000 0.234 134 A C 0.218 177.969 177.584 0.278 0.000 1.055 134 A CA 0.148 52.224 52.037 0.064 0.000 0.756 134 A CB 0.247 19.154 19.000 -0.156 0.000 0.986 134 A HN 0.141 nan 8.150 nan 0.000 0.505 135 S N 1.482 117.333 115.700 0.252 0.000 2.585 135 S HA 0.370 4.840 4.470 0.001 0.000 0.277 135 S C 0.295 175.109 174.600 0.357 0.000 1.241 135 S CA -0.654 57.688 58.200 0.236 0.000 1.041 135 S CB 0.842 64.120 63.200 0.129 0.000 0.987 135 S HN 0.635 nan 8.310 nan 0.000 0.512 136 L N 3.568 124.884 121.223 0.154 0.000 2.601 136 L HA 0.109 4.449 4.340 0.001 0.000 0.277 136 L C 0.176 177.128 176.870 0.138 0.000 1.219 136 L CA 0.640 55.466 54.840 -0.023 0.000 0.915 136 L CB 0.053 41.989 42.059 -0.204 0.000 1.160 136 L HN 0.935 nan 8.230 nan 0.000 0.494 137 S N 2.234 118.094 115.700 0.267 0.000 2.543 137 S HA 0.278 4.748 4.470 0.001 0.000 0.274 137 S C -1.148 173.615 174.600 0.271 0.000 1.149 137 S CA -1.205 57.125 58.200 0.216 0.000 0.866 137 S CB 1.569 64.897 63.200 0.213 0.000 1.111 137 S HN 0.533 nan 8.310 nan 0.000 0.457 138 D N 1.186 121.678 120.400 0.154 0.000 2.571 138 D HA 0.514 5.154 4.640 0.001 0.000 0.231 138 D C 0.845 177.280 176.300 0.224 0.000 1.133 138 D CA 2.260 56.349 54.000 0.149 0.000 0.862 138 D CB 0.486 41.334 40.800 0.080 0.000 1.179 138 D HN 1.121 nan 8.370 nan 0.000 0.474 139 G N 0.224 109.184 108.800 0.266 0.000 2.345 139 G HA2 0.251 4.212 3.960 0.001 0.000 0.285 139 G HA3 0.251 4.212 3.960 0.001 0.000 0.285 139 G C -1.853 173.222 174.900 0.292 0.000 1.297 139 G CA -1.040 44.201 45.100 0.235 0.000 0.875 139 G HN 0.431 nan 8.290 nan 0.000 0.506 140 L N 0.277 121.588 121.223 0.147 0.000 2.265 140 L HA 0.836 5.176 4.340 0.001 0.000 0.288 140 L C -1.091 175.808 176.870 0.049 0.000 1.058 140 L CA -0.619 54.300 54.840 0.132 0.000 0.809 140 L CB 0.383 42.490 42.059 0.080 0.000 1.179 140 L HN 0.539 nan 8.230 nan 0.000 0.429 141 W N 4.418 125.707 121.300 -0.018 0.000 2.820 141 W HA 0.544 5.204 4.660 0.001 0.000 0.350 141 W C -1.023 175.452 176.519 -0.073 0.000 1.116 141 W CA -0.752 56.573 57.345 -0.032 0.000 1.146 141 W CB 1.376 30.819 29.460 -0.028 0.000 1.433 141 W HN 0.230 nan 8.180 nan 0.000 0.561 142 L N 3.789 125.124 121.223 0.186 0.000 2.257 142 L HA 0.688 5.028 4.340 0.001 0.000 0.290 142 L C -0.369 176.570 176.870 0.116 0.000 1.044 142 L CA -0.753 54.116 54.840 0.050 0.000 0.810 142 L CB -0.007 42.033 42.059 -0.031 0.000 1.193 142 L HN 0.280 nan 8.230 nan 0.000 0.425 143 V N 1.404 121.353 119.914 0.057 0.000 3.126 143 V HA 0.743 4.863 4.120 0.001 0.000 0.314 143 V C -1.174 174.927 176.094 0.012 0.000 1.138 143 V CA -0.768 61.558 62.300 0.043 0.000 1.034 143 V CB 2.088 33.930 31.823 0.030 0.000 1.075 143 V HN 0.748 nan 8.190 nan 0.000 0.442 144 D N 1.293 121.698 120.400 0.007 0.000 2.473 144 D HA 0.482 5.123 4.640 0.001 0.000 0.253 144 D C -1.246 175.058 176.300 0.006 0.000 1.233 144 D CA -0.215 53.786 54.000 0.002 0.000 0.908 144 D CB 1.453 42.250 40.800 -0.004 0.000 1.170 144 D HN 0.665 nan 8.370 nan 0.000 0.558 145 I N 3.148 123.727 120.570 0.014 0.000 2.354 145 I HA 0.127 4.298 4.170 0.001 0.000 0.286 145 I C 0.462 176.577 176.117 -0.002 0.000 1.007 145 I CA -0.463 60.847 61.300 0.017 0.000 1.167 145 I CB 1.148 39.179 38.000 0.053 0.000 1.320 145 I HN 0.385 nan 8.210 nan 0.000 0.458 146 E N 4.763 124.956 120.200 -0.011 0.000 2.269 146 E HA -0.281 4.069 4.350 0.001 0.000 0.223 146 E C 1.123 177.715 176.600 -0.013 0.000 1.244 146 E CA 1.002 57.392 56.400 -0.018 0.000 0.713 146 E CB -0.991 28.690 29.700 -0.032 0.000 1.178 146 E HN 1.127 nan 8.360 nan 0.000 0.370 147 G N -1.792 107.003 108.800 -0.008 0.000 2.268 147 G HA2 -0.323 3.637 3.960 0.001 0.000 0.240 147 G HA3 -0.323 3.637 3.960 0.001 0.000 0.240 147 G C 0.442 175.340 174.900 -0.002 0.000 1.010 147 G CA -0.038 45.059 45.100 -0.005 0.000 0.618 147 G HN 1.103 nan 8.290 nan 0.000 0.516 148 A N 1.374 124.193 122.820 -0.001 0.000 2.366 148 A HA 0.643 4.964 4.320 0.001 0.000 0.272 148 A C 0.259 177.844 177.584 0.003 0.000 1.135 148 A CA -0.052 51.986 52.037 0.002 0.000 0.804 148 A CB 0.264 19.266 19.000 0.005 0.000 1.064 148 A HN 0.558 nan 8.150 nan 0.000 0.499 149 I N 2.604 123.172 120.570 -0.002 0.000 2.359 149 I HA 0.532 4.702 4.170 0.001 0.000 0.294 149 I C 0.618 176.723 176.117 -0.019 0.000 0.987 149 I CA 0.171 61.463 61.300 -0.013 0.000 1.225 149 I CB 0.810 38.797 38.000 -0.022 0.000 1.366 149 I HN 0.824 nan 8.210 nan 0.000 0.466 150 S N 6.029 121.713 115.700 -0.027 0.000 2.615 150 S HA 0.693 5.163 4.470 0.001 0.000 0.269 150 S C -0.956 173.600 174.600 -0.072 0.000 1.161 150 S CA -0.884 57.288 58.200 -0.047 0.000 0.817 150 S CB 1.522 64.713 63.200 -0.015 0.000 1.131 150 S HN 0.300 nan 8.310 nan 0.000 0.467 151 I N 1.827 122.320 120.570 -0.128 0.000 2.312 151 I HA 0.560 4.730 4.170 0.001 0.000 0.290 151 I C 0.228 176.301 176.117 -0.073 0.000 1.008 151 I CA -0.505 60.698 61.300 -0.162 0.000 1.226 151 I CB 0.937 38.683 38.000 -0.424 0.000 1.371 151 I HN 0.418 nan 8.210 nan 0.000 0.468 152 R N 3.804 124.302 120.500 -0.004 0.000 2.867 152 R HA 0.483 4.823 4.340 0.001 0.000 0.268 152 R C -0.965 175.373 176.300 0.063 0.000 1.014 152 R CA -1.176 54.926 56.100 0.004 0.000 0.946 152 R CB 1.862 32.143 30.300 -0.032 0.000 1.208 152 R HN 0.428 nan 8.270 nan 0.000 0.477 153 E N 1.410 121.635 120.200 0.041 0.000 2.146 153 E HA 0.335 4.686 4.350 0.001 0.000 0.282 153 E C -0.907 175.734 176.600 0.069 0.000 0.989 153 E CA -0.254 56.199 56.400 0.089 0.000 0.799 153 E CB 0.632 30.377 29.700 0.075 0.000 1.088 153 E HN 0.321 nan 8.360 nan 0.000 0.397 154 L N 3.757 125.043 121.223 0.104 0.000 2.317 154 L HA 0.572 4.912 4.340 0.001 0.000 0.281 154 L C -0.361 176.536 176.870 0.044 0.000 1.024 154 L CA -0.696 54.155 54.840 0.018 0.000 0.810 154 L CB 2.087 44.078 42.059 -0.114 0.000 1.240 154 L HN 0.503 nan 8.230 nan 0.000 0.427 155 T N 1.934 116.509 114.554 0.036 0.000 2.937 155 T HA 0.282 4.632 4.350 0.001 0.000 0.297 155 T C -0.527 174.183 174.700 0.016 0.000 0.991 155 T CA -0.871 61.247 62.100 0.031 0.000 0.990 155 T CB 1.518 70.395 68.868 0.016 0.000 0.991 155 T HN 0.375 nan 8.240 nan 0.000 0.440 156 K N 3.198 123.597 120.400 -0.002 0.000 2.368 156 K HA 0.439 4.760 4.320 0.001 0.000 0.282 156 K C -0.489 176.112 176.600 0.001 0.000 1.035 156 K CA -0.197 56.084 56.287 -0.010 0.000 0.973 156 K CB 0.706 33.197 32.500 -0.016 0.000 0.957 156 K HN 0.435 nan 8.250 nan 0.000 0.474 157 L N 4.480 125.706 121.223 0.005 0.000 2.333 157 L HA 0.437 4.777 4.340 0.001 0.000 0.269 157 L C -2.041 174.831 176.870 0.003 0.000 1.010 157 L CA -2.567 52.279 54.840 0.009 0.000 0.818 157 L CB 1.731 43.805 42.059 0.025 0.000 1.306 157 L HN 0.492 nan 8.230 nan 0.000 0.430 158 P HA 0.041 nan 4.420 nan 0.000 0.265 158 P C 0.460 177.761 177.300 0.002 0.000 1.193 158 P CA 0.527 63.628 63.100 0.001 0.000 0.765 158 P CB 0.822 32.523 31.700 0.002 0.000 0.823 159 G N 3.230 112.029 108.800 -0.001 0.000 2.145 159 G HA2 -0.211 3.750 3.960 0.001 0.000 0.176 159 G HA3 -0.211 3.750 3.960 0.001 0.000 0.176 159 G C 0.374 175.271 174.900 -0.005 0.000 1.013 159 G CA -0.300 44.799 45.100 -0.002 0.000 0.689 159 G HN 0.578 nan 8.290 nan 0.000 0.506 160 R N -1.681 118.813 120.500 -0.010 0.000 3.525 160 R HA -0.164 4.177 4.340 0.001 0.000 0.276 160 R C 0.503 176.793 176.300 -0.017 0.000 1.116 160 R CA 1.838 57.927 56.100 -0.017 0.000 0.745 160 R CB -1.845 28.445 30.300 -0.017 0.000 1.185 160 R HN 0.702 nan 8.270 nan 0.000 0.454 161 K N 0.204 120.598 120.400 -0.010 0.000 2.258 161 K HA 0.747 5.067 4.320 0.001 0.000 0.236 161 K C 0.014 176.610 176.600 -0.007 0.000 1.008 161 K CA -0.783 55.503 56.287 -0.003 0.000 0.869 161 K CB 1.261 33.768 32.500 0.012 0.000 1.171 161 K HN -0.024 nan 8.250 nan 0.000 0.447 162 L N 1.131 122.353 121.223 -0.000 0.000 2.431 162 L HA 0.301 4.641 4.340 0.001 0.000 0.266 162 L C -0.814 176.056 176.870 0.000 0.000 0.978 162 L CA -0.939 53.894 54.840 -0.011 0.000 0.822 162 L CB 1.928 43.953 42.059 -0.056 0.000 1.310 162 L HN 0.653 nan 8.230 nan 0.000 0.409 163 H N 3.120 122.141 119.070 -0.082 0.000 2.489 163 H HA 0.509 5.066 4.556 0.000 0.000 0.322 163 H C -1.593 173.616 175.328 -0.198 0.000 1.091 163 H CA -0.372 55.608 56.048 -0.113 0.000 1.291 163 H CB 1.783 31.499 29.762 -0.077 0.000 1.436 163 H HN 0.264 nan 8.280 nan 0.000 0.480 164 V N 5.060 124.541 119.914 -0.722 0.000 2.376 164 V HA 0.532 4.652 4.120 0.001 0.000 0.287 164 V C 0.146 175.800 176.094 -0.733 0.000 1.015 164 V CA -0.594 61.300 62.300 -0.677 0.000 0.834 164 V CB 0.669 31.903 31.823 -0.981 0.000 1.001 164 V HN 0.922 nan 8.190 nan 0.000 0.428 165 A N 3.106 125.753 122.820 -0.288 0.000 2.346 165 A HA 0.986 5.306 4.320 0.001 0.000 0.313 165 A C 1.007 178.541 177.584 -0.083 0.000 1.140 165 A CA 0.118 52.075 52.037 -0.132 0.000 0.826 165 A CB 1.681 20.743 19.000 0.104 0.000 1.332 165 A HN 1.766 nan 8.150 nan 0.000 0.457 166 G N -1.135 107.644 108.800 -0.034 0.000 2.481 166 G HA2 0.166 4.126 3.960 0.001 0.000 0.200 166 G HA3 0.166 4.126 3.960 0.001 0.000 0.200 166 G C 0.807 175.708 174.900 0.001 0.000 1.012 166 G CA 0.355 45.450 45.100 -0.008 0.000 0.676 166 G HN 1.818 nan 8.290 nan 0.000 0.488 167 G N -0.251 108.547 108.800 -0.003 0.000 2.543 167 G HA2 0.499 4.459 3.960 0.001 0.000 0.290 167 G HA3 0.499 4.459 3.960 0.001 0.000 0.290 167 G C 0.900 175.823 174.900 0.038 0.000 1.310 167 G CA 0.408 45.528 45.100 0.034 0.000 1.025 167 G HN 0.117 nan 8.290 nan 0.000 0.502 168 K N -1.314 119.115 120.400 0.048 0.000 2.103 168 K HA -0.081 4.240 4.320 0.001 0.000 0.207 168 K C 0.959 177.589 176.600 0.050 0.000 1.048 168 K CA 0.951 57.264 56.287 0.043 0.000 0.930 168 K CB -0.324 32.199 32.500 0.039 0.000 0.716 168 K HN 0.363 nan 8.250 nan 0.000 0.444 169 V N 1.811 121.769 119.914 0.073 0.000 2.482 169 V HA 0.386 4.507 4.120 0.001 0.000 0.295 169 V C -2.652 173.506 176.094 0.105 0.000 1.026 169 V CA -2.097 60.252 62.300 0.081 0.000 0.856 169 V CB 2.059 33.930 31.823 0.081 0.000 1.001 169 V HN -0.013 nan 8.190 nan 0.000 0.424 170 P HA 0.437 nan 4.420 nan 0.000 0.271 170 P C -0.981 176.276 177.300 -0.072 0.000 1.233 170 P CA 0.212 63.207 63.100 -0.175 0.000 0.789 170 P CB 0.779 32.395 31.700 -0.140 0.000 0.951 171 F N -3.006 116.773 119.950 -0.286 0.000 2.877 171 F HA 0.623 5.150 4.527 0.001 0.000 0.319 171 F C -1.099 174.553 175.800 -0.247 0.000 1.174 171 F CA -1.139 56.740 58.000 -0.201 0.000 0.903 171 F CB 0.995 39.925 39.000 -0.117 0.000 1.357 171 F HN 0.221 nan 8.300 nan 0.000 0.472 172 E N 0.269 120.605 120.200 0.228 0.000 2.299 172 E HA 0.727 5.077 4.350 0.001 0.000 0.265 172 E C -1.325 175.398 176.600 0.206 0.000 0.911 172 E CA -0.890 55.584 56.400 0.124 0.000 0.789 172 E CB 2.687 32.433 29.700 0.076 0.000 1.246 172 E HN 1.027 nan 8.360 nan 0.000 0.427 173 C N -1.481 117.892 119.300 0.121 0.000 3.216 173 C HA 0.712 5.173 4.460 0.001 0.000 0.346 173 C C 0.354 175.369 174.990 0.041 0.000 1.384 173 C CA -0.858 58.213 59.018 0.088 0.000 1.208 173 C CB 0.011 27.830 27.740 0.132 0.000 1.483 173 C HN 0.861 nan 8.230 nan 0.000 0.453 174 G N 0.502 109.313 108.800 0.019 0.000 2.539 174 G HA2 0.479 4.440 3.960 0.001 0.000 0.258 174 G HA3 0.479 4.440 3.960 0.001 0.000 0.258 174 G C 0.830 175.721 174.900 -0.015 0.000 1.202 174 G CA 0.104 45.203 45.100 -0.001 0.000 0.851 174 G HN 1.667 nan 8.290 nan 0.000 0.556 175 I N -1.200 119.350 120.570 -0.034 0.000 2.756 175 I HA -0.035 4.135 4.170 0.001 0.000 0.262 175 I C 0.675 176.759 176.117 -0.055 0.000 1.225 175 I CA 1.254 62.517 61.300 -0.061 0.000 1.472 175 I CB -0.574 37.377 38.000 -0.081 0.000 1.094 175 I HN 0.231 nan 8.210 nan 0.000 0.454 176 D N 1.574 121.952 120.400 -0.037 0.000 2.349 176 D HA -0.047 4.594 4.640 0.001 0.000 0.224 176 D C 0.931 177.216 176.300 -0.025 0.000 1.029 176 D CA 0.489 54.469 54.000 -0.032 0.000 0.879 176 D CB 0.137 40.922 40.800 -0.025 0.000 0.906 176 D HN 0.450 nan 8.370 nan 0.000 0.528 177 D N 0.068 120.456 120.400 -0.019 0.000 2.350 177 D HA 0.082 4.723 4.640 0.001 0.000 0.213 177 D C 0.618 176.913 176.300 -0.008 0.000 1.031 177 D CA -0.019 53.973 54.000 -0.012 0.000 0.861 177 D CB 0.920 41.718 40.800 -0.003 0.000 0.926 177 D HN 0.221 nan 8.370 nan 0.000 0.520 178 I N -0.468 120.091 120.570 -0.018 0.000 2.828 178 I HA 0.315 4.485 4.170 0.001 0.000 0.302 178 I C -1.360 174.731 176.117 -0.044 0.000 1.101 178 I CA -1.175 60.112 61.300 -0.020 0.000 1.031 178 I CB 2.272 40.261 38.000 -0.019 0.000 1.231 178 I HN -0.387 nan 8.210 nan 0.000 0.427 179 K N 4.292 124.671 120.400 -0.035 0.000 2.358 179 K HA 0.521 4.841 4.320 0.001 0.000 0.260 179 K C -1.046 175.533 176.600 -0.034 0.000 0.956 179 K CA -0.446 55.819 56.287 -0.037 0.000 0.834 179 K CB 0.992 33.482 32.500 -0.018 0.000 1.102 179 K HN 0.801 nan 8.250 nan 0.000 0.431 180 T N 2.072 116.591 114.554 -0.058 0.000 2.771 180 T HA 0.283 4.633 4.350 0.001 0.000 0.291 180 T C 1.162 175.931 174.700 0.115 0.000 0.954 180 T CA -0.770 61.326 62.100 -0.006 0.000 1.045 180 T CB 0.714 69.434 68.868 -0.246 0.000 0.917 180 T HN 0.569 nan 8.240 nan 0.000 0.484 181 L N 2.291 123.612 121.223 0.163 0.000 2.354 181 L HA 0.487 4.828 4.340 0.001 0.000 0.212 181 L C 1.404 178.357 176.870 0.139 0.000 1.091 181 L CA 0.115 55.015 54.840 0.100 0.000 0.828 181 L CB -0.294 41.770 42.059 0.009 0.000 0.973 181 L HN 1.015 nan 8.230 nan 0.000 0.461 182 G N -0.090 108.866 108.800 0.259 0.000 2.338 182 G HA2 0.287 4.247 3.960 0.001 0.000 0.295 182 G HA3 0.287 4.247 3.960 0.001 0.000 0.295 182 G C -1.913 172.779 174.900 -0.346 0.000 1.461 182 G CA -0.816 44.304 45.100 0.032 0.000 0.817 182 G HN -0.077 nan 8.290 nan 0.000 0.556 183 R N 0.214 120.189 120.500 -0.874 0.000 2.407 183 R HA 0.638 4.978 4.340 0.001 0.000 0.303 183 R C -0.282 175.716 176.300 -0.503 0.000 0.981 183 R CA -0.575 54.773 56.100 -1.254 0.000 0.905 183 R CB 1.600 30.931 30.300 -1.614 0.000 1.099 183 R HN 0.359 nan 8.270 nan 0.000 0.459 184 V N 5.968 125.682 119.914 -0.332 0.000 2.521 184 V HA -0.013 4.107 4.120 0.001 0.000 0.286 184 V C 1.173 177.255 176.094 -0.018 0.000 1.034 184 V CA 0.183 62.454 62.300 -0.048 0.000 1.045 184 V CB 1.207 33.078 31.823 0.081 0.000 0.974 184 V HN 0.802 nan 8.190 nan 0.000 0.480 185 V N 1.946 121.917 119.914 0.096 0.000 3.605 185 V HA 0.724 4.844 4.120 0.001 0.000 0.284 185 V C 0.669 176.892 176.094 0.214 0.000 1.386 185 V CA 0.765 63.139 62.300 0.122 0.000 1.053 185 V CB 0.110 32.009 31.823 0.126 0.000 0.857 185 V HN 0.936 nan 8.190 nan 0.000 0.436 186 G N -0.853 108.127 108.800 0.300 0.000 2.601 186 G HA2 0.585 4.545 3.960 0.001 0.000 0.291 186 G HA3 0.585 4.545 3.960 0.001 0.000 0.291 186 G C -1.991 173.133 174.900 0.372 0.000 1.456 186 G CA -0.254 45.010 45.100 0.273 0.000 0.804 186 G HN 0.366 nan 8.290 nan 0.000 0.499 187 V N 0.592 120.657 119.914 0.251 0.000 2.733 187 V HA 0.539 4.659 4.120 0.001 0.000 0.306 187 V C -1.487 174.724 176.094 0.196 0.000 1.084 187 V CA -0.764 61.635 62.300 0.166 0.000 0.905 187 V CB 1.806 33.591 31.823 -0.065 0.000 1.010 187 V HN 0.873 nan 8.190 nan 0.000 0.424 188 Y N 3.147 123.552 120.300 0.175 0.000 2.377 188 Y HA 0.768 5.318 4.550 0.001 0.000 0.339 188 Y C 0.049 175.959 175.900 0.017 0.000 1.011 188 Y CA 0.021 58.215 58.100 0.156 0.000 1.093 188 Y CB 1.978 40.650 38.460 0.352 0.000 1.201 188 Y HN 0.635 nan 8.280 nan 0.000 0.455 189 S N 4.439 119.485 115.700 -1.090 0.000 2.546 189 S HA 0.273 4.743 4.470 0.001 0.000 0.274 189 S C -0.120 173.983 174.600 -0.828 0.000 1.121 189 S CA -0.862 56.879 58.200 -0.765 0.000 0.887 189 S CB 1.956 64.937 63.200 -0.365 0.000 1.094 189 S HN 0.893 nan 8.310 nan 0.000 0.474 190 E N 0.424 120.363 120.200 -0.435 0.000 2.290 190 E HA 0.064 4.414 4.350 0.001 0.000 0.197 190 E C 0.375 176.905 176.600 -0.117 0.000 0.948 190 E CA 0.351 56.637 56.400 -0.190 0.000 0.895 190 E CB 0.499 30.183 29.700 -0.026 0.000 0.865 190 E HN 0.555 nan 8.360 nan 0.000 0.486 191 V N 1.577 121.422 119.914 -0.115 0.000 2.353 191 V HA 0.291 4.411 4.120 0.001 0.000 0.264 191 V C 0.007 176.057 176.094 -0.072 0.000 1.049 191 V CA -1.025 61.234 62.300 -0.069 0.000 0.896 191 V CB 0.638 32.435 31.823 -0.043 0.000 1.025 191 V HN -0.027 nan 8.190 nan 0.000 0.475 192 N N 0.000 118.667 118.700 -0.055 0.000 1.763 192 N HA 0.000 4.740 4.740 0.001 0.000 0.220 192 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 192 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667