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_C 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 0.000 174.600 174.600 0.000 0.000 1.055 83 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 83 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 84 D N 3.073 123.474 120.400 0.002 0.000 2.411 84 D HA 0.540 5.180 4.640 0.000 0.000 0.225 84 D C 0.119 176.419 176.300 -0.001 0.000 1.156 84 D CA 0.085 54.087 54.000 0.004 0.000 0.874 84 D CB 1.211 42.017 40.800 0.009 0.000 1.034 84 D HN 0.750 nan 8.370 nan 0.000 0.502 85 A N 3.931 126.749 122.820 -0.004 0.000 2.363 85 A HA 0.381 4.701 4.320 0.000 0.000 0.270 85 A C 0.071 177.651 177.584 -0.007 0.000 1.121 85 A CA -0.493 51.536 52.037 -0.013 0.000 0.800 85 A CB 0.658 19.651 19.000 -0.011 0.000 1.052 85 A HN 0.687 nan 8.150 nan 0.000 0.493 86 K N 1.986 122.376 120.400 -0.017 0.000 2.482 86 K HA 0.483 4.803 4.320 0.000 0.000 0.251 86 K C -1.006 175.595 176.600 0.002 0.000 0.936 86 K CA -0.560 55.731 56.287 0.007 0.000 0.791 86 K CB 1.317 33.842 32.500 0.040 0.000 1.213 86 K HN 0.809 nan 8.250 nan 0.000 0.428 87 R N 3.734 124.242 120.500 0.013 0.000 2.387 87 R HA 0.467 4.807 4.340 0.000 0.000 0.314 87 R C -0.764 175.554 176.300 0.030 0.000 0.958 87 R CA -0.820 55.288 56.100 0.012 0.000 0.846 87 R CB 0.928 31.229 30.300 0.002 0.000 1.147 87 R HN 0.364 nan 8.270 nan 0.000 0.447 88 I N 0.990 121.589 120.570 0.047 0.000 2.530 88 I HA 0.146 4.316 4.170 0.000 0.000 0.297 88 I C 0.265 176.414 176.117 0.054 0.000 1.011 88 I CA -0.705 60.639 61.300 0.074 0.000 1.107 88 I CB 1.959 40.049 38.000 0.149 0.000 1.285 88 I HN 0.509 nan 8.210 nan 0.000 0.436 89 E N 3.052 123.291 120.200 0.065 0.000 2.366 89 E HA 0.391 4.741 4.350 0.000 0.000 0.266 89 E C -0.115 176.500 176.600 0.025 0.000 1.015 89 E CA -0.143 56.260 56.400 0.006 0.000 0.906 89 E CB 0.628 30.377 29.700 0.083 0.000 0.979 89 E HN 0.816 nan 8.360 nan 0.000 0.443 90 G N 3.051 111.743 108.800 -0.180 0.000 2.434 90 G HA2 0.595 4.555 3.960 0.000 0.000 0.330 90 G HA3 0.595 4.555 3.960 0.000 0.000 0.330 90 G C -1.216 173.448 174.900 -0.392 0.000 1.155 90 G CA -0.426 44.616 45.100 -0.096 0.000 0.917 90 G HN 0.435 nan 8.290 nan 0.000 0.493 91 F N -1.304 118.631 119.950 -0.024 0.000 2.745 91 F HA 0.663 5.191 4.527 0.001 0.000 0.316 91 F C 0.172 175.967 175.800 -0.009 0.000 1.155 91 F CA -0.802 57.190 58.000 -0.014 0.000 0.937 91 F CB 2.266 41.259 39.000 -0.013 0.000 1.361 91 F HN 0.633 nan 8.300 nan 0.000 0.472 92 T N -0.013 114.680 114.554 0.232 0.000 2.886 92 T HA 0.715 5.065 4.350 0.000 0.000 0.292 92 T C -1.768 173.001 174.700 0.115 0.000 1.012 92 T CA -0.654 61.526 62.100 0.134 0.000 0.982 92 T CB 1.760 70.678 68.868 0.083 0.000 1.018 92 T HN 0.607 nan 8.240 nan 0.000 0.451 93 L N 2.853 124.126 121.223 0.083 0.000 2.305 93 L HA 0.820 5.160 4.340 0.000 0.000 0.284 93 L C -0.402 176.496 176.870 0.046 0.000 1.013 93 L CA 0.118 54.986 54.840 0.048 0.000 0.819 93 L CB 1.394 43.463 42.059 0.016 0.000 1.227 93 L HN 1.067 nan 8.230 nan 0.000 0.417 94 S N 3.758 119.481 115.700 0.037 0.000 2.562 94 S HA 0.434 4.904 4.470 0.000 0.000 0.274 94 S C -0.150 174.465 174.600 0.025 0.000 1.160 94 S CA -0.032 58.189 58.200 0.034 0.000 0.933 94 S CB 0.892 64.114 63.200 0.038 0.000 1.100 94 S HN 0.838 nan 8.310 nan 0.000 0.468 95 E N 2.064 122.276 120.200 0.021 0.000 2.586 95 E HA -0.228 4.122 4.350 0.000 0.000 0.259 95 E C -0.136 176.471 176.600 0.011 0.000 1.107 95 E CA 1.259 57.669 56.400 0.015 0.000 0.754 95 E CB -1.553 28.157 29.700 0.015 0.000 1.335 95 E HN 0.939 nan 8.360 nan 0.000 0.411 96 E N -2.027 118.179 120.200 0.009 0.000 3.286 96 E HA -0.233 4.117 4.350 0.000 0.000 0.292 96 E C -0.403 176.199 176.600 0.003 0.000 0.928 96 E CA 1.138 57.540 56.400 0.003 0.000 0.982 96 E CB -0.909 28.793 29.700 0.002 0.000 1.500 96 E HN 0.480 nan 8.360 nan 0.000 0.441 97 I N 1.228 121.805 120.570 0.011 0.000 2.406 97 I HA 0.288 4.458 4.170 0.000 0.000 0.290 97 I C -0.188 175.946 176.117 0.028 0.000 0.999 97 I CA -1.030 60.280 61.300 0.017 0.000 1.124 97 I CB 1.229 39.242 38.000 0.022 0.000 1.289 97 I HN -0.063 nan 8.210 nan 0.000 0.441 98 L N 7.861 129.100 121.223 0.027 0.000 2.305 98 L HA 0.436 4.776 4.340 0.000 0.000 0.281 98 L C -0.357 176.589 176.870 0.126 0.000 1.085 98 L CA 0.263 55.134 54.840 0.051 0.000 0.813 98 L CB 0.559 42.605 42.059 -0.022 0.000 1.157 98 L HN 0.542 nan 8.230 nan 0.000 0.436 99 K N 3.251 123.767 120.400 0.192 0.000 2.443 99 K HA 0.510 4.830 4.320 0.000 0.000 0.252 99 K C -0.729 176.000 176.600 0.215 0.000 0.933 99 K CA -0.540 55.854 56.287 0.178 0.000 0.792 99 K CB 1.473 34.027 32.500 0.090 0.000 1.185 99 K HN 0.720 nan 8.250 nan 0.000 0.425 100 S N 2.316 118.072 115.700 0.093 0.000 2.566 100 S HA 0.064 4.534 4.470 0.000 0.000 0.280 100 S C -0.252 174.216 174.600 -0.219 0.000 1.343 100 S CA -0.120 57.919 58.200 -0.268 0.000 1.036 100 S CB 0.580 63.635 63.200 -0.241 0.000 0.866 100 S HN 0.719 nan 8.310 nan 0.000 0.526 101 D N -0.576 119.619 120.400 -0.342 0.000 2.768 101 D HA 0.294 4.934 4.640 0.000 0.000 0.327 101 D C -0.990 175.200 176.300 -0.184 0.000 1.302 101 D CA -0.726 53.166 54.000 -0.181 0.000 0.897 101 D CB 0.851 41.593 40.800 -0.097 0.000 1.420 101 D HN 0.356 nan 8.370 nan 0.000 0.494 102 K N 0.651 120.987 120.400 -0.106 0.000 2.518 102 K HA -0.021 4.299 4.320 0.000 0.000 0.276 102 K C 0.292 176.835 176.600 -0.095 0.000 0.974 102 K CA 0.331 56.567 56.287 -0.085 0.000 0.986 102 K CB 0.414 32.885 32.500 -0.049 0.000 0.901 102 K HN 0.276 nan 8.250 nan 0.000 0.497 103 Q N 2.014 121.767 119.800 -0.079 0.000 2.394 103 Q HA 0.147 4.487 4.340 0.000 0.000 0.248 103 Q C -1.153 174.828 176.000 -0.031 0.000 0.992 103 Q CA -0.322 55.444 55.803 -0.061 0.000 0.888 103 Q CB 0.666 29.376 28.738 -0.048 0.000 1.257 103 Q HN 0.337 nan 8.270 nan 0.000 0.462 104 L N 1.777 122.996 121.223 -0.006 0.000 2.341 104 L HA 0.383 4.723 4.340 0.000 0.000 0.278 104 L C -0.909 175.962 176.870 0.003 0.000 1.005 104 L CA 0.062 54.907 54.840 0.009 0.000 0.818 104 L CB 2.130 44.219 42.059 0.050 0.000 1.259 104 L HN 0.565 nan 8.230 nan 0.000 0.418 105 S N 3.418 119.102 115.700 -0.027 0.000 2.438 105 S HA 0.788 5.258 4.470 0.000 0.000 0.293 105 S C -0.775 173.754 174.600 -0.117 0.000 1.141 105 S CA -0.419 57.752 58.200 -0.049 0.000 1.080 105 S CB 0.510 63.685 63.200 -0.041 0.000 0.978 105 S HN 0.445 nan 8.310 nan 0.000 0.479 106 V N 4.228 124.040 119.914 -0.170 0.000 3.040 106 V HA 0.470 4.590 4.120 0.000 0.000 0.312 106 V C -0.389 175.515 176.094 -0.317 0.000 1.115 106 V CA -1.033 61.009 62.300 -0.430 0.000 0.998 106 V CB 2.198 33.647 31.823 -0.624 0.000 1.042 106 V HN 0.855 nan 8.190 nan 0.000 0.433 107 D N 1.447 121.630 120.400 -0.361 0.000 2.264 107 D HA 0.402 5.042 4.640 0.000 0.000 0.249 107 D C 0.834 177.070 176.300 -0.107 0.000 1.070 107 D CA 0.215 54.167 54.000 -0.081 0.000 0.912 107 D CB 2.362 43.225 40.800 0.105 0.000 1.193 107 D HN 0.624 nan 8.370 nan 0.000 0.427 108 A N 3.430 126.239 122.820 -0.018 0.000 2.070 108 A HA -0.172 4.148 4.320 0.000 0.000 0.220 108 A C 1.864 179.423 177.584 -0.042 0.000 1.159 108 A CA 1.084 53.142 52.037 0.035 0.000 0.656 108 A CB -0.389 18.659 19.000 0.080 0.000 0.800 108 A HN 0.753 nan 8.150 nan 0.000 0.453 109 Q N -1.644 118.135 119.800 -0.036 0.000 2.508 109 Q HA -0.084 4.256 4.340 0.000 0.000 0.214 109 Q C 1.081 176.974 176.000 -0.177 0.000 0.979 109 Q CA 0.766 56.527 55.803 -0.071 0.000 0.911 109 Q CB -0.235 28.467 28.738 -0.060 0.000 0.969 109 Q HN 0.811 nan 8.270 nan 0.000 0.504 110 F N -0.934 118.626 119.950 -0.652 0.000 2.367 110 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 110 F C 0.090 175.370 175.800 -0.866 0.000 1.094 110 F CA 0.235 57.688 58.000 -0.911 0.000 1.409 110 F CB 0.469 38.549 39.000 -1.534 0.000 1.064 110 F HN -0.058 nan 8.300 nan 0.000 0.528 111 F N -0.691 119.305 119.950 0.077 0.000 2.467 111 F HA 0.245 4.772 4.527 0.000 0.000 0.336 111 F C 1.269 177.075 175.800 0.010 0.000 1.123 111 F CA -0.883 57.131 58.000 0.023 0.000 0.964 111 F CB 1.001 40.005 39.000 0.007 0.000 1.136 111 F HN -0.249 nan 8.300 nan 0.000 0.447 112 T N -0.526 114.118 114.554 0.150 0.000 2.701 112 T HA -0.029 4.321 4.350 0.000 0.000 0.263 112 T C 0.722 175.481 174.700 0.097 0.000 1.040 112 T CA 0.817 62.967 62.100 0.084 0.000 1.147 112 T CB -0.150 68.749 68.868 0.052 0.000 0.865 112 T HN 0.315 nan 8.240 nan 0.000 0.426 113 K N 2.518 122.981 120.400 0.105 0.000 2.144 113 K HA 0.504 4.824 4.320 0.000 0.000 0.270 113 K C -2.794 173.861 176.600 0.092 0.000 1.005 113 K CA -2.267 54.064 56.287 0.072 0.000 0.932 113 K CB 0.603 33.126 32.500 0.039 0.000 1.021 113 K HN 0.177 nan 8.250 nan 0.000 0.462 114 P HA 0.030 nan 4.420 nan 0.000 0.271 114 P C -1.156 176.122 177.300 -0.036 0.000 1.220 114 P CA -0.376 62.753 63.100 0.049 0.000 0.768 114 P CB 0.472 32.193 31.700 0.035 0.000 0.848 115 L N 4.540 125.687 121.223 -0.125 0.000 2.314 115 L HA 0.229 4.569 4.340 0.000 0.000 0.275 115 L C 1.234 178.003 176.870 -0.168 0.000 1.068 115 L CA 0.381 55.045 54.840 -0.294 0.000 0.894 115 L CB -0.346 41.206 42.059 -0.845 0.000 1.275 115 L HN 0.427 nan 8.230 nan 0.000 0.432 116 T N 0.003 114.502 114.554 -0.092 0.000 2.684 116 T HA 0.014 4.364 4.350 0.000 0.000 0.253 116 T C 0.643 175.318 174.700 -0.042 0.000 1.057 116 T CA 0.501 62.573 62.100 -0.047 0.000 1.162 116 T CB -0.210 68.644 68.868 -0.022 0.000 0.868 116 T HN 0.414 nan 8.240 nan 0.000 0.409 117 D N 2.300 122.677 120.400 -0.038 0.000 2.500 117 D HA 0.510 5.150 4.640 0.000 0.000 0.219 117 D C -0.014 176.268 176.300 -0.030 0.000 1.137 117 D CA -0.243 53.747 54.000 -0.017 0.000 0.946 117 D CB 0.106 40.904 40.800 -0.004 0.000 1.022 117 D HN 0.583 nan 8.370 nan 0.000 0.518 118 G N 1.943 110.727 108.800 -0.027 0.000 2.489 118 G HA2 0.684 4.644 3.960 0.000 0.000 0.327 118 G HA3 0.684 4.644 3.960 0.000 0.000 0.327 118 G C -0.486 174.449 174.900 0.058 0.000 1.189 118 G CA -0.669 44.415 45.100 -0.025 0.000 0.962 118 G HN 0.366 nan 8.290 nan 0.000 0.486 119 M N 0.239 119.874 119.600 0.058 0.000 2.530 119 M HA 0.605 5.085 4.480 0.000 0.000 0.307 119 M C -0.462 175.885 176.300 0.079 0.000 1.161 119 M CA -0.819 54.554 55.300 0.122 0.000 0.903 119 M CB 2.839 35.407 32.600 -0.055 0.000 1.711 119 M HN 0.578 nan 8.290 nan 0.000 0.451 120 A N 3.534 126.425 122.820 0.118 0.000 2.310 120 A HA 0.797 5.117 4.320 0.000 0.000 0.304 120 A C -0.949 176.631 177.584 -0.007 0.000 1.231 120 A CA -0.545 51.409 52.037 -0.137 0.000 0.799 120 A CB 0.318 19.271 19.000 -0.079 0.000 1.162 120 A HN 0.846 nan 8.150 nan 0.000 0.486 121 I N 2.218 122.740 120.570 -0.078 0.000 2.355 121 I HA 0.367 4.537 4.170 0.000 0.000 0.288 121 I C 0.306 176.470 176.117 0.078 0.000 0.999 121 I CA -0.661 60.673 61.300 0.057 0.000 1.163 121 I CB 1.669 39.685 38.000 0.028 0.000 1.316 121 I HN 0.706 nan 8.210 nan 0.000 0.454 122 R N 4.710 125.263 120.500 0.087 0.000 2.216 122 R HA 0.441 4.781 4.340 0.000 0.000 0.332 122 R C -0.714 175.659 176.300 0.122 0.000 1.056 122 R CA 0.180 56.330 56.100 0.082 0.000 0.901 122 R CB 0.797 31.134 30.300 0.062 0.000 1.039 122 R HN 0.612 nan 8.270 nan 0.000 0.456 123 S N 4.090 119.888 115.700 0.165 0.000 2.720 123 S HA 0.149 4.619 4.470 0.000 0.000 0.278 123 S C -1.368 173.332 174.600 0.167 0.000 1.172 123 S CA -0.411 57.898 58.200 0.181 0.000 1.019 123 S CB 0.433 63.775 63.200 0.236 0.000 1.049 123 S HN 0.850 nan 8.310 nan 0.000 0.483 124 E N 3.125 123.389 120.200 0.106 0.000 2.222 124 E HA -0.239 4.111 4.350 0.000 0.000 0.189 124 E C 0.769 177.403 176.600 0.057 0.000 1.415 124 E CA 0.887 57.334 56.400 0.079 0.000 0.689 124 E CB -2.305 27.449 29.700 0.089 0.000 1.107 124 E HN 1.854 nan 8.360 nan 0.000 0.350 125 G N 0.524 109.352 108.800 0.047 0.000 2.166 125 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 125 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 125 G C 0.102 175.000 174.900 -0.003 0.000 0.986 125 G CA 1.102 46.218 45.100 0.027 0.000 0.683 125 G HN 0.599 nan 8.290 nan 0.000 0.527 126 K N -1.040 119.351 120.400 -0.015 0.000 2.444 126 K HA 0.778 5.098 4.320 0.000 0.000 0.252 126 K C -0.681 175.853 176.600 -0.109 0.000 0.993 126 K CA -1.061 55.152 56.287 -0.123 0.000 0.847 126 K CB 2.159 34.468 32.500 -0.318 0.000 1.340 126 K HN 0.081 nan 8.250 nan 0.000 0.446 127 I N 2.334 122.831 120.570 -0.121 0.000 2.410 127 I HA 0.260 4.430 4.170 0.000 0.000 0.286 127 I C -1.276 174.636 176.117 -0.343 0.000 1.009 127 I CA -0.714 60.493 61.300 -0.155 0.000 1.111 127 I CB 0.909 38.884 38.000 -0.041 0.000 1.262 127 I HN 0.442 nan 8.210 nan 0.000 0.443 128 Y N 5.924 126.093 120.300 -0.219 0.000 2.341 128 Y HA 0.393 4.943 4.550 0.000 0.000 0.340 128 Y C -0.309 175.371 175.900 -0.367 0.000 0.997 128 Y CA -0.371 57.630 58.100 -0.165 0.000 1.149 128 Y CB 0.629 39.042 38.460 -0.079 0.000 1.171 128 Y HN 0.320 nan 8.280 nan 0.000 0.494 129 F N 2.960 123.032 119.950 0.203 0.000 2.404 129 F HA 0.467 4.993 4.527 -0.001 0.000 0.358 129 F C -0.146 175.676 175.800 0.038 0.000 1.120 129 F CA -0.808 57.268 58.000 0.128 0.000 1.144 129 F CB 0.679 39.805 39.000 0.210 0.000 1.133 129 F HN 0.093 nan 8.300 nan 0.000 0.495 130 V N 2.512 122.463 119.914 0.063 0.000 2.513 130 V HA 0.247 4.367 4.120 0.000 0.000 0.299 130 V C -0.769 175.281 176.094 -0.073 0.000 1.035 130 V CA -0.812 61.467 62.300 -0.036 0.000 0.889 130 V CB 2.008 33.785 31.823 -0.076 0.000 0.988 130 V HN 0.577 nan 8.190 nan 0.000 0.440 131 D N 2.914 123.239 120.400 -0.126 0.000 2.443 131 D HA 0.276 4.916 4.640 0.000 0.000 0.221 131 D C 0.888 177.138 176.300 -0.083 0.000 1.097 131 D CA -0.283 53.645 54.000 -0.120 0.000 0.865 131 D CB 1.256 41.971 40.800 -0.143 0.000 1.034 131 D HN 0.431 nan 8.370 nan 0.000 0.511 132 K N 1.574 121.949 120.400 -0.041 0.000 2.209 132 K HA -0.136 4.184 4.320 0.000 0.000 0.204 132 K C 1.214 177.835 176.600 0.035 0.000 1.048 132 K CA 1.082 57.371 56.287 0.003 0.000 0.940 132 K CB 0.308 32.808 32.500 0.000 0.000 0.729 132 K HN 0.367 nan 8.250 nan 0.000 0.451 133 Q N -0.341 119.467 119.800 0.014 0.000 2.432 133 Q HA 0.170 4.510 4.340 0.000 0.000 0.205 133 Q C -0.001 176.034 176.000 0.060 0.000 0.945 133 Q CA 0.329 56.151 55.803 0.032 0.000 0.924 133 Q CB 0.074 28.818 28.738 0.010 0.000 1.016 133 Q HN 0.254 nan 8.270 nan 0.000 0.503 134 A N 1.281 124.131 122.820 0.051 0.000 2.561 134 A HA 0.239 4.559 4.320 0.000 0.000 0.234 134 A C 0.261 178.006 177.584 0.268 0.000 1.055 134 A CA 0.145 52.239 52.037 0.097 0.000 0.756 134 A CB 0.073 19.027 19.000 -0.077 0.000 0.986 134 A HN 0.299 nan 8.150 nan 0.000 0.505 135 S N 2.610 118.449 115.700 0.232 0.000 2.585 135 S HA 0.510 4.980 4.470 0.000 0.000 0.277 135 S C 0.153 174.940 174.600 0.310 0.000 1.241 135 S CA -0.882 57.443 58.200 0.208 0.000 1.041 135 S CB 0.913 64.182 63.200 0.115 0.000 0.987 135 S HN 0.708 nan 8.310 nan 0.000 0.512 136 L N 3.121 124.416 121.223 0.121 0.000 2.601 136 L HA 0.155 4.495 4.340 0.000 0.000 0.277 136 L C 0.166 177.108 176.870 0.120 0.000 1.219 136 L CA 0.543 55.363 54.840 -0.033 0.000 0.915 136 L CB 0.010 41.944 42.059 -0.207 0.000 1.160 136 L HN 1.125 nan 8.230 nan 0.000 0.494 137 S N 1.887 117.736 115.700 0.248 0.000 2.567 137 S HA 0.322 4.792 4.470 0.000 0.000 0.270 137 S C -1.294 173.479 174.600 0.289 0.000 1.152 137 S CA -1.260 57.070 58.200 0.217 0.000 0.835 137 S CB 1.439 64.770 63.200 0.218 0.000 1.115 137 S HN 0.494 nan 8.310 nan 0.000 0.459 138 D N 0.633 121.139 120.400 0.177 0.000 2.472 138 D HA 0.588 5.228 4.640 0.000 0.000 0.237 138 D C 0.809 177.262 176.300 0.256 0.000 1.141 138 D CA 1.962 56.069 54.000 0.179 0.000 0.875 138 D CB 0.695 41.554 40.800 0.097 0.000 1.192 138 D HN 1.116 nan 8.370 nan 0.000 0.450 139 G N -0.046 108.925 108.800 0.285 0.000 2.352 139 G HA2 0.220 4.180 3.960 0.000 0.000 0.283 139 G HA3 0.220 4.180 3.960 0.000 0.000 0.283 139 G C -1.860 173.185 174.900 0.243 0.000 1.308 139 G CA -1.011 44.212 45.100 0.204 0.000 0.892 139 G HN 0.414 nan 8.290 nan 0.000 0.504 140 L N 0.324 121.577 121.223 0.049 0.000 2.265 140 L HA 0.819 5.159 4.340 0.000 0.000 0.288 140 L C -1.111 175.704 176.870 -0.092 0.000 1.058 140 L CA -0.678 54.188 54.840 0.043 0.000 0.809 140 L CB 0.285 42.357 42.059 0.021 0.000 1.179 140 L HN 0.519 nan 8.230 nan 0.000 0.429 141 W N 4.610 125.886 121.300 -0.040 0.000 2.864 141 W HA 0.539 5.200 4.660 0.001 0.000 0.343 141 W C -0.975 175.486 176.519 -0.097 0.000 1.109 141 W CA -0.733 56.580 57.345 -0.055 0.000 1.192 141 W CB 1.550 30.982 29.460 -0.045 0.000 1.426 141 W HN 0.255 nan 8.180 nan 0.000 0.529 142 L N 4.317 125.634 121.223 0.157 0.000 2.265 142 L HA 0.657 4.997 4.340 0.000 0.000 0.288 142 L C -0.210 176.714 176.870 0.089 0.000 1.058 142 L CA -0.455 54.401 54.840 0.027 0.000 0.809 142 L CB 0.030 42.062 42.059 -0.046 0.000 1.179 142 L HN 0.292 nan 8.230 nan 0.000 0.429 143 V N 1.206 121.140 119.914 0.034 0.000 3.126 143 V HA 0.733 4.853 4.120 0.000 0.000 0.314 143 V C -1.264 174.829 176.094 -0.002 0.000 1.138 143 V CA -0.763 61.551 62.300 0.024 0.000 1.034 143 V CB 2.069 33.902 31.823 0.016 0.000 1.075 143 V HN 0.732 nan 8.190 nan 0.000 0.442 144 D N 1.423 121.820 120.400 -0.005 0.000 2.505 144 D HA 0.505 5.145 4.640 0.000 0.000 0.250 144 D C -0.999 175.300 176.300 -0.002 0.000 1.164 144 D CA -0.294 53.701 54.000 -0.008 0.000 0.870 144 D CB 1.188 41.980 40.800 -0.015 0.000 1.160 144 D HN 0.700 nan 8.370 nan 0.000 0.549 145 I N 3.209 123.783 120.570 0.007 0.000 2.411 145 I HA 0.175 4.345 4.170 0.000 0.000 0.284 145 I C 0.221 176.334 176.117 -0.008 0.000 1.012 145 I CA -0.657 60.650 61.300 0.011 0.000 1.119 145 I CB 1.237 39.267 38.000 0.049 0.000 1.261 145 I HN 0.409 nan 8.210 nan 0.000 0.448 146 E N 4.495 124.685 120.200 -0.016 0.000 2.269 146 E HA -0.285 4.065 4.350 0.000 0.000 0.223 146 E C 1.135 177.724 176.600 -0.017 0.000 1.244 146 E CA 0.578 56.965 56.400 -0.022 0.000 0.713 146 E CB -1.297 28.382 29.700 -0.035 0.000 1.178 146 E HN 1.202 nan 8.360 nan 0.000 0.370 147 G N -1.167 107.625 108.800 -0.013 0.000 2.284 147 G HA2 -0.350 3.610 3.960 0.000 0.000 0.247 147 G HA3 -0.350 3.610 3.960 0.000 0.000 0.247 147 G C 0.456 175.351 174.900 -0.008 0.000 1.012 147 G CA 0.115 45.209 45.100 -0.010 0.000 0.618 147 G HN 1.133 nan 8.290 nan 0.000 0.521 148 A N 1.296 124.111 122.820 -0.008 0.000 2.366 148 A HA 0.663 4.983 4.320 0.000 0.000 0.272 148 A C 0.294 177.875 177.584 -0.005 0.000 1.135 148 A CA -0.100 51.934 52.037 -0.005 0.000 0.804 148 A CB 0.331 19.330 19.000 -0.002 0.000 1.064 148 A HN 0.552 nan 8.150 nan 0.000 0.499 149 I N 2.215 122.779 120.570 -0.011 0.000 2.392 149 I HA 0.547 4.717 4.170 0.000 0.000 0.295 149 I C 0.405 176.506 176.117 -0.027 0.000 0.985 149 I CA 0.193 61.479 61.300 -0.023 0.000 1.221 149 I CB 1.123 39.101 38.000 -0.036 0.000 1.366 149 I HN 0.821 nan 8.210 nan 0.000 0.467 150 S N 5.763 121.441 115.700 -0.037 0.000 2.611 150 S HA 0.646 5.116 4.470 0.000 0.000 0.268 150 S C -0.863 173.685 174.600 -0.086 0.000 1.156 150 S CA -0.935 57.232 58.200 -0.054 0.000 0.817 150 S CB 1.892 65.081 63.200 -0.019 0.000 1.122 150 S HN 0.356 nan 8.310 nan 0.000 0.466 151 I N 1.753 122.238 120.570 -0.142 0.000 2.330 151 I HA 0.524 4.694 4.170 0.000 0.000 0.289 151 I C -0.161 175.902 176.117 -0.090 0.000 1.001 151 I CA -0.589 60.599 61.300 -0.186 0.000 1.193 151 I CB 0.903 38.632 38.000 -0.453 0.000 1.345 151 I HN 0.379 nan 8.210 nan 0.000 0.461 152 R N 3.615 124.103 120.500 -0.020 0.000 2.795 152 R HA 0.407 4.747 4.340 0.000 0.000 0.275 152 R C -0.785 175.546 176.300 0.052 0.000 0.981 152 R CA -1.089 55.008 56.100 -0.006 0.000 0.917 152 R CB 2.307 32.582 30.300 -0.043 0.000 1.202 152 R HN 0.505 nan 8.270 nan 0.000 0.469 153 E N 2.190 122.408 120.200 0.030 0.000 2.194 153 E HA 0.270 4.620 4.350 0.000 0.000 0.284 153 E C -0.922 175.713 176.600 0.059 0.000 1.035 153 E CA -0.168 56.279 56.400 0.078 0.000 0.836 153 E CB 0.462 30.200 29.700 0.062 0.000 1.070 153 E HN 0.377 nan 8.360 nan 0.000 0.401 154 L N 4.063 125.356 121.223 0.117 0.000 2.317 154 L HA 0.561 4.901 4.340 0.000 0.000 0.281 154 L C -0.358 176.541 176.870 0.049 0.000 1.024 154 L CA -0.807 54.048 54.840 0.024 0.000 0.810 154 L CB 2.113 44.111 42.059 -0.101 0.000 1.240 154 L HN 0.543 nan 8.230 nan 0.000 0.427 155 T N 1.932 116.503 114.554 0.029 0.000 2.949 155 T HA 0.250 4.600 4.350 0.000 0.000 0.300 155 T C -0.407 174.300 174.700 0.012 0.000 0.988 155 T CA -0.808 61.312 62.100 0.033 0.000 0.993 155 T CB 1.361 70.249 68.868 0.033 0.000 0.984 155 T HN 0.389 nan 8.240 nan 0.000 0.442 156 K N 2.938 123.336 120.400 -0.003 0.000 2.448 156 K HA 0.378 4.698 4.320 0.000 0.000 0.278 156 K C -0.526 176.073 176.600 -0.002 0.000 1.009 156 K CA 0.026 56.305 56.287 -0.013 0.000 0.995 156 K CB 0.524 33.015 32.500 -0.016 0.000 0.917 156 K HN 0.447 nan 8.250 nan 0.000 0.481 157 L N 4.820 126.043 121.223 -0.000 0.000 2.381 157 L HA 0.414 4.754 4.340 0.000 0.000 0.268 157 L C -2.061 174.809 176.870 0.000 0.000 0.997 157 L CA -2.525 52.318 54.840 0.004 0.000 0.818 157 L CB 2.026 44.096 42.059 0.019 0.000 1.310 157 L HN 0.545 nan 8.230 nan 0.000 0.416 158 P HA -0.017 nan 4.420 nan 0.000 0.264 158 P C 0.482 177.782 177.300 -0.000 0.000 1.179 158 P CA 0.694 63.793 63.100 -0.001 0.000 0.763 158 P CB 0.703 32.403 31.700 -0.000 0.000 0.806 159 G N 3.138 111.937 108.800 -0.003 0.000 2.207 159 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 159 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 159 G C 0.348 175.244 174.900 -0.006 0.000 1.053 159 G CA -0.247 44.851 45.100 -0.003 0.000 0.764 159 G HN 0.618 nan 8.290 nan 0.000 0.495 160 R N -1.813 118.680 120.500 -0.011 0.000 3.416 160 R HA -0.191 4.149 4.340 0.000 0.000 0.263 160 R C 0.558 176.848 176.300 -0.017 0.000 1.053 160 R CA 1.927 58.016 56.100 -0.018 0.000 0.705 160 R CB -1.630 28.659 30.300 -0.018 0.000 1.124 160 R HN 0.831 nan 8.270 nan 0.000 0.444 161 K N 0.208 120.601 120.400 -0.011 0.000 2.258 161 K HA 0.743 5.063 4.320 0.000 0.000 0.236 161 K C -0.411 176.184 176.600 -0.009 0.000 1.008 161 K CA -0.770 55.515 56.287 -0.003 0.000 0.869 161 K CB 1.239 33.747 32.500 0.013 0.000 1.171 161 K HN 0.085 nan 8.250 nan 0.000 0.447 162 L N 1.725 122.946 121.223 -0.004 0.000 2.422 162 L HA 0.321 4.661 4.340 0.000 0.000 0.264 162 L C -0.977 175.887 176.870 -0.010 0.000 0.984 162 L CA -0.982 53.845 54.840 -0.020 0.000 0.819 162 L CB 1.968 43.985 42.059 -0.070 0.000 1.330 162 L HN 0.734 nan 8.230 nan 0.000 0.410 163 H N 2.921 121.931 119.070 -0.101 0.000 2.488 163 H HA 0.466 5.021 4.556 -0.001 0.000 0.322 163 H C -1.573 173.615 175.328 -0.233 0.000 1.078 163 H CA -0.415 55.550 56.048 -0.138 0.000 1.260 163 H CB 1.913 31.622 29.762 -0.089 0.000 1.425 163 H HN 0.249 nan 8.280 nan 0.000 0.471 164 V N 5.110 124.564 119.914 -0.765 0.000 2.334 164 V HA 0.521 4.641 4.120 0.000 0.000 0.281 164 V C 0.078 175.716 176.094 -0.759 0.000 1.016 164 V CA -0.471 61.364 62.300 -0.775 0.000 0.832 164 V CB 0.728 31.819 31.823 -1.221 0.000 0.999 164 V HN 0.899 nan 8.190 nan 0.000 0.439 165 A N 3.352 125.972 122.820 -0.333 0.000 2.384 165 A HA 0.965 5.285 4.320 0.000 0.000 0.312 165 A C 0.879 178.407 177.584 -0.092 0.000 1.113 165 A CA 0.139 52.075 52.037 -0.168 0.000 0.779 165 A CB 1.849 20.866 19.000 0.029 0.000 1.307 165 A HN 1.600 nan 8.150 nan 0.000 0.436 166 G N -0.689 108.088 108.800 -0.039 0.000 2.797 166 G HA2 0.220 4.180 3.960 0.000 0.000 0.195 166 G HA3 0.220 4.180 3.960 0.000 0.000 0.195 166 G C 0.756 175.660 174.900 0.006 0.000 1.026 166 G CA 0.391 45.485 45.100 -0.010 0.000 0.759 166 G HN 1.788 nan 8.290 nan 0.000 0.475 167 G N -0.130 108.676 108.800 0.010 0.000 2.532 167 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 167 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 167 G C 0.860 175.787 174.900 0.046 0.000 1.349 167 G CA 0.333 45.459 45.100 0.043 0.000 1.038 167 G HN 0.227 nan 8.290 nan 0.000 0.518 168 K N -1.453 118.978 120.400 0.051 0.000 2.209 168 K HA -0.009 4.311 4.320 0.000 0.000 0.204 168 K C 0.637 177.268 176.600 0.052 0.000 1.048 168 K CA 0.905 57.219 56.287 0.045 0.000 0.940 168 K CB 0.015 32.537 32.500 0.037 0.000 0.729 168 K HN 0.249 nan 8.250 nan 0.000 0.451 169 V N 1.831 121.790 119.914 0.076 0.000 2.524 169 V HA 0.318 4.438 4.120 0.000 0.000 0.297 169 V C -2.746 173.427 176.094 0.131 0.000 1.035 169 V CA -2.245 60.108 62.300 0.088 0.000 0.867 169 V CB 1.902 33.773 31.823 0.079 0.000 1.004 169 V HN -0.032 nan 8.190 nan 0.000 0.426 170 P HA 0.449 nan 4.420 nan 0.000 0.271 170 P C -0.953 176.345 177.300 -0.004 0.000 1.233 170 P CA 0.248 63.277 63.100 -0.118 0.000 0.789 170 P CB 0.588 32.217 31.700 -0.118 0.000 0.951 171 F N -3.333 116.439 119.950 -0.297 0.000 2.807 171 F HA 0.585 5.112 4.527 -0.000 0.000 0.316 171 F C -1.152 174.502 175.800 -0.242 0.000 1.162 171 F CA -1.104 56.778 58.000 -0.198 0.000 0.910 171 F CB 0.936 39.866 39.000 -0.115 0.000 1.314 171 F HN 0.228 nan 8.300 nan 0.000 0.454 172 E N 0.259 120.591 120.200 0.220 0.000 2.299 172 E HA 0.789 5.139 4.350 0.000 0.000 0.260 172 E C -1.190 175.553 176.600 0.238 0.000 0.944 172 E CA -0.756 55.718 56.400 0.124 0.000 0.815 172 E CB 2.622 32.379 29.700 0.096 0.000 1.252 172 E HN 1.010 nan 8.360 nan 0.000 0.418 173 C N -1.683 117.698 119.300 0.135 0.000 3.233 173 C HA 0.735 5.195 4.460 0.000 0.000 0.358 173 C C 0.229 175.248 174.990 0.048 0.000 1.461 173 C CA -0.895 58.187 59.018 0.107 0.000 1.180 173 C CB -0.061 27.780 27.740 0.169 0.000 1.604 173 C HN 0.835 nan 8.230 nan 0.000 0.437 174 G N -0.350 108.465 108.800 0.026 0.000 2.476 174 G HA2 0.526 4.486 3.960 0.000 0.000 0.286 174 G HA3 0.526 4.486 3.960 0.000 0.000 0.286 174 G C 0.589 175.481 174.900 -0.014 0.000 1.177 174 G CA -0.184 44.917 45.100 0.002 0.000 0.870 174 G HN 1.583 nan 8.290 nan 0.000 0.528 175 I N -0.552 119.997 120.570 -0.034 0.000 2.567 175 I HA -0.112 4.058 4.170 0.000 0.000 0.257 175 I C 0.845 176.927 176.117 -0.058 0.000 1.184 175 I CA 1.324 62.587 61.300 -0.063 0.000 1.451 175 I CB 0.142 38.097 38.000 -0.074 0.000 1.089 175 I HN 0.278 nan 8.210 nan 0.000 0.441 176 D N 0.940 121.317 120.400 -0.038 0.000 2.349 176 D HA -0.057 4.583 4.640 0.000 0.000 0.215 176 D C 1.123 177.408 176.300 -0.026 0.000 1.016 176 D CA 0.543 54.523 54.000 -0.033 0.000 0.870 176 D CB -0.035 40.750 40.800 -0.026 0.000 0.917 176 D HN 0.442 nan 8.370 nan 0.000 0.524 177 D N 0.215 120.605 120.400 -0.018 0.000 2.340 177 D HA 0.105 4.745 4.640 0.000 0.000 0.220 177 D C 0.890 177.186 176.300 -0.005 0.000 1.039 177 D CA 0.141 54.136 54.000 -0.009 0.000 0.866 177 D CB 0.509 41.313 40.800 0.006 0.000 0.913 177 D HN 0.406 nan 8.370 nan 0.000 0.523 178 I N -3.056 117.502 120.570 -0.019 0.000 2.769 178 I HA 0.494 4.664 4.170 0.000 0.000 0.298 178 I C -1.036 175.051 176.117 -0.050 0.000 1.128 178 I CA -1.268 60.019 61.300 -0.023 0.000 1.031 178 I CB 2.708 40.697 38.000 -0.018 0.000 1.235 178 I HN -0.400 nan 8.210 nan 0.000 0.423 179 K N 3.681 124.055 120.400 -0.042 0.000 2.274 179 K HA 0.555 4.875 4.320 0.000 0.000 0.262 179 K C -0.614 175.954 176.600 -0.052 0.000 0.961 179 K CA -0.309 55.950 56.287 -0.048 0.000 0.833 179 K CB 1.572 34.056 32.500 -0.028 0.000 1.102 179 K HN 0.847 nan 8.250 nan 0.000 0.436 180 T N 1.849 116.356 114.554 -0.078 0.000 2.837 180 T HA 0.330 4.680 4.350 0.000 0.000 0.285 180 T C 0.870 175.607 174.700 0.062 0.000 0.984 180 T CA -0.835 61.237 62.100 -0.046 0.000 1.049 180 T CB 0.928 69.635 68.868 -0.269 0.000 0.947 180 T HN 0.610 nan 8.240 nan 0.000 0.472 181 L N 1.535 122.836 121.223 0.130 0.000 2.575 181 L HA 0.537 4.877 4.340 0.000 0.000 0.228 181 L C 1.285 178.231 176.870 0.127 0.000 1.075 181 L CA 0.000 54.888 54.840 0.080 0.000 0.867 181 L CB 0.139 42.196 42.059 -0.003 0.000 1.097 181 L HN 1.065 nan 8.230 nan 0.000 0.485 182 G N 0.069 109.032 108.800 0.272 0.000 2.340 182 G HA2 0.234 4.194 3.960 0.000 0.000 0.298 182 G HA3 0.234 4.194 3.960 0.000 0.000 0.298 182 G C -1.940 172.855 174.900 -0.175 0.000 1.498 182 G CA -0.850 44.328 45.100 0.130 0.000 0.847 182 G HN -0.081 nan 8.290 nan 0.000 0.594 183 R N 0.273 120.345 120.500 -0.713 0.000 2.407 183 R HA 0.645 4.985 4.340 0.000 0.000 0.303 183 R C -0.214 175.780 176.300 -0.510 0.000 0.981 183 R CA -0.591 54.801 56.100 -1.178 0.000 0.905 183 R CB 1.555 30.898 30.300 -1.595 0.000 1.099 183 R HN 0.381 nan 8.270 nan 0.000 0.459 184 V N 5.889 125.576 119.914 -0.379 0.000 2.521 184 V HA -0.007 4.113 4.120 0.000 0.000 0.286 184 V C 1.222 177.273 176.094 -0.070 0.000 1.034 184 V CA 0.091 62.330 62.300 -0.103 0.000 1.045 184 V CB 1.151 32.981 31.823 0.012 0.000 0.974 184 V HN 0.810 nan 8.190 nan 0.000 0.480 185 V N 1.690 121.630 119.914 0.042 0.000 3.635 185 V HA 0.681 4.801 4.120 0.000 0.000 0.266 185 V C 0.738 176.944 176.094 0.187 0.000 1.316 185 V CA 0.764 63.107 62.300 0.072 0.000 1.060 185 V CB 0.120 31.973 31.823 0.048 0.000 0.820 185 V HN 0.916 nan 8.190 nan 0.000 0.447 186 G N -0.540 108.441 108.800 0.302 0.000 2.698 186 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 186 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 186 G C -1.872 173.290 174.900 0.436 0.000 1.437 186 G CA -0.306 44.997 45.100 0.340 0.000 0.852 186 G HN 0.409 nan 8.290 nan 0.000 0.499 187 V N 0.563 120.668 119.914 0.318 0.000 2.733 187 V HA 0.532 4.652 4.120 0.000 0.000 0.306 187 V C -1.374 174.862 176.094 0.236 0.000 1.084 187 V CA -0.859 61.564 62.300 0.206 0.000 0.905 187 V CB 1.592 33.406 31.823 -0.015 0.000 1.010 187 V HN 0.872 nan 8.190 nan 0.000 0.424 188 Y N 3.609 124.004 120.300 0.158 0.000 2.409 188 Y HA 0.786 5.336 4.550 -0.000 0.000 0.339 188 Y C 0.158 176.063 175.900 0.008 0.000 1.033 188 Y CA -0.090 58.095 58.100 0.143 0.000 1.094 188 Y CB 2.006 40.653 38.460 0.310 0.000 1.210 188 Y HN 0.800 nan 8.280 nan 0.000 0.456 189 S N 3.239 118.398 115.700 -0.902 0.000 2.541 189 S HA 0.403 4.873 4.470 0.000 0.000 0.271 189 S C -0.651 173.505 174.600 -0.740 0.000 1.133 189 S CA -0.810 57.011 58.200 -0.633 0.000 0.876 189 S CB 1.978 64.992 63.200 -0.311 0.000 1.105 189 S HN 0.854 nan 8.310 nan 0.000 0.470 190 E N 0.479 120.443 120.200 -0.393 0.000 2.340 190 E HA 0.126 4.476 4.350 0.000 0.000 0.198 190 E C 0.321 176.847 176.600 -0.123 0.000 0.961 190 E CA 0.452 56.727 56.400 -0.209 0.000 0.905 190 E CB 0.678 30.358 29.700 -0.034 0.000 0.884 190 E HN 0.684 nan 8.360 nan 0.000 0.491 191 V N 1.552 121.400 119.914 -0.110 0.000 2.353 191 V HA 0.258 4.378 4.120 0.000 0.000 0.264 191 V C 0.028 176.081 176.094 -0.070 0.000 1.049 191 V CA -1.082 61.178 62.300 -0.066 0.000 0.896 191 V CB 0.410 32.208 31.823 -0.041 0.000 1.025 191 V HN -0.026 nan 8.190 nan 0.000 0.475 192 N N 0.000 118.666 118.700 -0.057 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 192 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667