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_B 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 0.000 174.602 174.600 0.004 0.000 1.055 83 S CA 0.000 58.203 58.200 0.005 0.000 1.107 83 S CB 0.000 63.205 63.200 0.009 0.000 0.593 84 D N 2.848 123.252 120.400 0.007 0.000 2.468 84 D HA 0.607 5.247 4.640 0.000 0.000 0.218 84 D C 0.045 176.344 176.300 -0.001 0.000 1.155 84 D CA 0.193 54.197 54.000 0.008 0.000 0.924 84 D CB 0.962 41.773 40.800 0.018 0.000 1.029 84 D HN 0.736 nan 8.370 nan 0.000 0.515 85 A N 4.232 127.047 122.820 -0.008 0.000 2.401 85 A HA 0.318 4.638 4.320 0.000 0.000 0.259 85 A C 0.222 177.797 177.584 -0.014 0.000 1.103 85 A CA -0.203 51.822 52.037 -0.020 0.000 0.789 85 A CB 0.513 19.502 19.000 -0.019 0.000 1.035 85 A HN 0.576 nan 8.150 nan 0.000 0.491 86 K N 2.364 122.749 120.400 -0.024 0.000 2.443 86 K HA 0.508 4.828 4.320 0.000 0.000 0.252 86 K C -0.845 175.749 176.600 -0.009 0.000 0.933 86 K CA -0.555 55.729 56.287 -0.007 0.000 0.792 86 K CB 1.356 33.867 32.500 0.018 0.000 1.185 86 K HN 0.793 nan 8.250 nan 0.000 0.425 87 R N 3.674 124.174 120.500 -0.001 0.000 2.460 87 R HA 0.525 4.865 4.340 0.000 0.000 0.303 87 R C -0.498 175.813 176.300 0.019 0.000 0.968 87 R CA -0.766 55.336 56.100 0.003 0.000 0.889 87 R CB 1.085 31.381 30.300 -0.006 0.000 1.123 87 R HN 0.452 nan 8.270 nan 0.000 0.455 88 I N 1.295 121.887 120.570 0.038 0.000 2.647 88 I HA 0.228 4.398 4.170 0.000 0.000 0.295 88 I C 0.101 176.248 176.117 0.049 0.000 1.078 88 I CA -0.865 60.473 61.300 0.064 0.000 1.048 88 I CB 1.820 39.902 38.000 0.137 0.000 1.239 88 I HN 0.663 nan 8.210 nan 0.000 0.421 89 E N 2.743 122.981 120.200 0.063 0.000 2.376 89 E HA 0.382 4.733 4.350 0.000 0.000 0.266 89 E C -0.010 176.600 176.600 0.018 0.000 1.009 89 E CA -0.107 56.295 56.400 0.002 0.000 0.902 89 E CB 0.975 30.714 29.700 0.065 0.000 0.972 89 E HN 0.837 nan 8.360 nan 0.000 0.439 90 G N 3.155 111.843 108.800 -0.186 0.000 2.410 90 G HA2 0.578 4.538 3.960 0.000 0.000 0.330 90 G HA3 0.578 4.538 3.960 0.000 0.000 0.330 90 G C -1.261 173.428 174.900 -0.352 0.000 1.142 90 G CA -0.461 44.575 45.100 -0.107 0.000 0.902 90 G HN 0.441 nan 8.290 nan 0.000 0.491 91 F N -1.000 118.937 119.950 -0.021 0.000 2.715 91 F HA 0.676 5.203 4.527 0.000 0.000 0.318 91 F C 0.284 176.082 175.800 -0.004 0.000 1.141 91 F CA -0.724 57.270 58.000 -0.010 0.000 0.950 91 F CB 2.409 41.404 39.000 -0.008 0.000 1.374 91 F HN 0.618 nan 8.300 nan 0.000 0.477 92 T N 0.210 114.896 114.554 0.221 0.000 2.900 92 T HA 0.738 5.088 4.350 0.000 0.000 0.295 92 T C -1.760 173.009 174.700 0.116 0.000 1.044 92 T CA -0.700 61.477 62.100 0.130 0.000 0.995 92 T CB 2.055 70.973 68.868 0.083 0.000 1.072 92 T HN 0.603 nan 8.240 nan 0.000 0.473 93 L N 1.483 122.755 121.223 0.082 0.000 2.376 93 L HA 0.846 5.187 4.340 0.000 0.000 0.275 93 L C -0.697 176.201 176.870 0.046 0.000 0.987 93 L CA -0.069 54.801 54.840 0.049 0.000 0.828 93 L CB 1.703 43.773 42.059 0.019 0.000 1.249 93 L HN 0.971 nan 8.230 nan 0.000 0.409 94 S N 3.419 119.142 115.700 0.038 0.000 2.543 94 S HA 0.464 4.934 4.470 0.000 0.000 0.271 94 S C -0.367 174.248 174.600 0.026 0.000 1.148 94 S CA -0.272 57.948 58.200 0.034 0.000 0.914 94 S CB 0.979 64.202 63.200 0.037 0.000 1.096 94 S HN 0.783 nan 8.310 nan 0.000 0.471 95 E N 2.050 122.263 120.200 0.022 0.000 2.539 95 E HA -0.220 4.131 4.350 0.000 0.000 0.253 95 E C -0.298 176.311 176.600 0.014 0.000 1.145 95 E CA 1.055 57.466 56.400 0.017 0.000 0.738 95 E CB -1.283 28.427 29.700 0.017 0.000 1.308 95 E HN 0.842 nan 8.360 nan 0.000 0.409 96 E N -2.178 118.030 120.200 0.012 0.000 3.286 96 E HA -0.243 4.107 4.350 0.000 0.000 0.292 96 E C -0.263 176.341 176.600 0.007 0.000 0.928 96 E CA 1.066 57.470 56.400 0.006 0.000 0.982 96 E CB -0.931 28.773 29.700 0.006 0.000 1.500 96 E HN 0.450 nan 8.360 nan 0.000 0.441 97 I N 1.329 121.908 120.570 0.014 0.000 2.378 97 I HA 0.263 4.434 4.170 0.000 0.000 0.291 97 I C -0.236 175.901 176.117 0.032 0.000 0.992 97 I CA -1.089 60.223 61.300 0.020 0.000 1.154 97 I CB 1.203 39.218 38.000 0.024 0.000 1.315 97 I HN -0.065 nan 8.210 nan 0.000 0.448 98 L N 8.088 129.331 121.223 0.034 0.000 2.265 98 L HA 0.409 4.749 4.340 0.000 0.000 0.288 98 L C -0.361 176.587 176.870 0.129 0.000 1.058 98 L CA 0.137 55.012 54.840 0.060 0.000 0.809 98 L CB 0.487 42.543 42.059 -0.005 0.000 1.179 98 L HN 0.513 nan 8.230 nan 0.000 0.429 99 K N 3.296 123.802 120.400 0.178 0.000 2.397 99 K HA 0.553 4.873 4.320 0.000 0.000 0.253 99 K C -0.485 176.232 176.600 0.194 0.000 0.932 99 K CA -0.519 55.864 56.287 0.160 0.000 0.795 99 K CB 1.277 33.828 32.500 0.086 0.000 1.159 99 K HN 0.768 nan 8.250 nan 0.000 0.424 100 S N 2.436 118.191 115.700 0.091 0.000 2.573 100 S HA 0.162 4.633 4.470 0.000 0.000 0.277 100 S C -0.134 174.350 174.600 -0.194 0.000 1.346 100 S CA -0.338 57.721 58.200 -0.235 0.000 1.034 100 S CB 1.022 64.073 63.200 -0.248 0.000 0.879 100 S HN 0.746 nan 8.310 nan 0.000 0.528 101 D N -0.451 119.765 120.400 -0.307 0.000 2.825 101 D HA 0.302 4.942 4.640 0.000 0.000 0.327 101 D C -1.173 175.021 176.300 -0.177 0.000 1.277 101 D CA -0.849 53.052 54.000 -0.165 0.000 0.950 101 D CB 0.974 41.725 40.800 -0.082 0.000 1.438 101 D HN 0.564 nan 8.370 nan 0.000 0.526 102 K N 0.600 120.937 120.400 -0.104 0.000 2.518 102 K HA -0.004 4.316 4.320 0.000 0.000 0.276 102 K C 0.436 176.979 176.600 -0.094 0.000 0.974 102 K CA 0.264 56.500 56.287 -0.085 0.000 0.986 102 K CB 0.316 32.786 32.500 -0.051 0.000 0.901 102 K HN 0.253 nan 8.250 nan 0.000 0.497 103 Q N 1.919 121.671 119.800 -0.079 0.000 2.392 103 Q HA 0.119 4.459 4.340 0.000 0.000 0.262 103 Q C -1.156 174.822 176.000 -0.035 0.000 1.003 103 Q CA -0.289 55.477 55.803 -0.062 0.000 0.888 103 Q CB 0.624 29.332 28.738 -0.049 0.000 1.260 103 Q HN 0.338 nan 8.270 nan 0.000 0.435 104 L N 2.193 123.408 121.223 -0.012 0.000 2.341 104 L HA 0.392 4.733 4.340 0.000 0.000 0.278 104 L C -1.138 175.734 176.870 0.004 0.000 1.005 104 L CA 0.032 54.874 54.840 0.002 0.000 0.818 104 L CB 2.238 44.316 42.059 0.031 0.000 1.259 104 L HN 0.549 nan 8.230 nan 0.000 0.418 105 S N 3.644 119.329 115.700 -0.026 0.000 2.438 105 S HA 0.770 5.240 4.470 0.000 0.000 0.293 105 S C -0.455 174.080 174.600 -0.108 0.000 1.141 105 S CA -0.577 57.594 58.200 -0.048 0.000 1.080 105 S CB 1.147 64.318 63.200 -0.048 0.000 0.978 105 S HN 0.407 nan 8.310 nan 0.000 0.479 106 V N 1.807 121.635 119.914 -0.143 0.000 3.141 106 V HA 0.532 4.652 4.120 0.000 0.000 0.312 106 V C -0.441 175.472 176.094 -0.302 0.000 1.157 106 V CA -1.067 61.008 62.300 -0.374 0.000 1.041 106 V CB 2.136 33.681 31.823 -0.463 0.000 1.071 106 V HN 0.722 nan 8.190 nan 0.000 0.441 107 D N 0.322 120.454 120.400 -0.446 0.000 2.163 107 D HA 0.516 5.156 4.640 0.000 0.000 0.248 107 D C 0.819 177.114 176.300 -0.009 0.000 1.035 107 D CA 0.098 54.024 54.000 -0.123 0.000 0.872 107 D CB 2.424 43.231 40.800 0.012 0.000 1.183 107 D HN 0.634 nan 8.370 nan 0.000 0.445 108 A N 3.348 126.214 122.820 0.077 0.000 2.070 108 A HA -0.192 4.129 4.320 0.000 0.000 0.220 108 A C 1.839 179.521 177.584 0.164 0.000 1.159 108 A CA 1.313 53.453 52.037 0.171 0.000 0.656 108 A CB -0.390 18.678 19.000 0.114 0.000 0.800 108 A HN 0.742 nan 8.150 nan 0.000 0.453 109 Q N -1.654 118.212 119.800 0.110 0.000 2.439 109 Q HA -0.098 4.242 4.340 0.000 0.000 0.211 109 Q C 1.295 177.276 176.000 -0.031 0.000 0.978 109 Q CA 0.946 56.781 55.803 0.053 0.000 0.897 109 Q CB -0.296 28.467 28.738 0.041 0.000 0.956 109 Q HN 0.841 nan 8.270 nan 0.000 0.483 110 F N -0.787 118.904 119.950 -0.433 0.000 2.293 110 F HA -0.099 4.429 4.527 0.000 0.000 0.300 110 F C 0.175 175.385 175.800 -0.985 0.000 1.086 110 F CA 0.230 57.709 58.000 -0.867 0.000 1.375 110 F CB 0.407 38.507 39.000 -1.501 0.000 1.045 110 F HN -0.058 nan 8.300 nan 0.000 0.516 111 F N -0.525 119.462 119.950 0.062 0.000 2.449 111 F HA 0.234 4.762 4.527 0.001 0.000 0.342 111 F C 1.238 177.039 175.800 0.001 0.000 1.127 111 F CA -1.030 56.977 58.000 0.011 0.000 0.975 111 F CB 0.798 39.804 39.000 0.010 0.000 1.146 111 F HN -0.235 nan 8.300 nan 0.000 0.444 112 T N -0.638 113.992 114.554 0.125 0.000 2.674 112 T HA -0.089 4.262 4.350 0.000 0.000 0.265 112 T C 0.712 175.466 174.700 0.090 0.000 1.039 112 T CA 0.905 63.048 62.100 0.073 0.000 1.150 112 T CB -0.237 68.653 68.868 0.037 0.000 0.864 112 T HN 0.298 nan 8.240 nan 0.000 0.427 113 K N 2.826 123.288 120.400 0.103 0.000 2.098 113 K HA 0.441 4.762 4.320 0.000 0.000 0.257 113 K C -2.623 174.024 176.600 0.078 0.000 0.999 113 K CA -2.431 53.898 56.287 0.069 0.000 0.924 113 K CB 0.331 32.858 32.500 0.044 0.000 1.028 113 K HN 0.212 nan 8.250 nan 0.000 0.466 114 P HA 0.046 nan 4.420 nan 0.000 0.276 114 P C -1.079 176.184 177.300 -0.062 0.000 1.235 114 P CA -0.408 62.700 63.100 0.012 0.000 0.772 114 P CB 0.725 32.431 31.700 0.009 0.000 0.871 115 L N 4.902 126.024 121.223 -0.169 0.000 2.314 115 L HA 0.214 4.554 4.340 0.000 0.000 0.275 115 L C 1.437 178.191 176.870 -0.194 0.000 1.068 115 L CA 0.258 54.918 54.840 -0.301 0.000 0.894 115 L CB -0.027 41.549 42.059 -0.805 0.000 1.275 115 L HN 0.471 nan 8.230 nan 0.000 0.432 116 T N -0.107 114.384 114.554 -0.105 0.000 2.755 116 T HA 0.024 4.375 4.350 0.000 0.000 0.251 116 T C 0.604 175.274 174.700 -0.050 0.000 1.044 116 T CA 0.541 62.603 62.100 -0.062 0.000 1.154 116 T CB -0.194 68.654 68.868 -0.032 0.000 0.866 116 T HN 0.436 nan 8.240 nan 0.000 0.416 117 D N 2.007 122.384 120.400 -0.039 0.000 2.485 117 D HA 0.530 5.170 4.640 0.000 0.000 0.221 117 D C -0.054 176.233 176.300 -0.021 0.000 1.112 117 D CA -0.302 53.689 54.000 -0.014 0.000 0.911 117 D CB 0.179 40.979 40.800 0.000 0.000 1.019 117 D HN 0.573 nan 8.370 nan 0.000 0.516 118 G N 2.157 110.946 108.800 -0.017 0.000 2.600 118 G HA2 0.702 4.662 3.960 0.000 0.000 0.303 118 G HA3 0.702 4.662 3.960 0.000 0.000 0.303 118 G C -0.676 174.265 174.900 0.069 0.000 1.253 118 G CA -0.767 44.328 45.100 -0.009 0.000 0.974 118 G HN 0.397 nan 8.290 nan 0.000 0.483 119 M N 0.077 119.722 119.600 0.075 0.000 2.591 119 M HA 0.641 5.121 4.480 0.000 0.000 0.306 119 M C -0.460 175.898 176.300 0.096 0.000 1.190 119 M CA -0.829 54.553 55.300 0.138 0.000 0.889 119 M CB 2.895 35.472 32.600 -0.038 0.000 1.728 119 M HN 0.592 nan 8.290 nan 0.000 0.458 120 A N 3.215 126.103 122.820 0.112 0.000 2.323 120 A HA 0.758 5.078 4.320 0.000 0.000 0.305 120 A C -0.901 176.685 177.584 0.004 0.000 1.275 120 A CA -0.592 51.363 52.037 -0.137 0.000 0.804 120 A CB 0.359 19.284 19.000 -0.125 0.000 1.152 120 A HN 0.820 nan 8.150 nan 0.000 0.487 121 I N 2.406 122.955 120.570 -0.034 0.000 2.330 121 I HA 0.343 4.513 4.170 0.000 0.000 0.289 121 I C 0.483 176.663 176.117 0.106 0.000 1.001 121 I CA -0.521 60.829 61.300 0.083 0.000 1.193 121 I CB 1.512 39.545 38.000 0.055 0.000 1.345 121 I HN 0.752 nan 8.210 nan 0.000 0.461 122 R N 4.644 125.203 120.500 0.098 0.000 2.242 122 R HA 0.325 4.665 4.340 0.000 0.000 0.334 122 R C -0.567 175.811 176.300 0.131 0.000 1.071 122 R CA 0.132 56.289 56.100 0.095 0.000 0.922 122 R CB 0.695 31.035 30.300 0.067 0.000 1.023 122 R HN 0.671 nan 8.270 nan 0.000 0.458 123 S N 3.942 119.753 115.700 0.184 0.000 2.677 123 S HA 0.121 4.592 4.470 0.000 0.000 0.283 123 S C -1.118 173.589 174.600 0.177 0.000 1.159 123 S CA -0.717 57.596 58.200 0.188 0.000 1.001 123 S CB 0.731 64.069 63.200 0.231 0.000 1.032 123 S HN 0.835 nan 8.310 nan 0.000 0.487 124 E N 3.040 123.307 120.200 0.111 0.000 2.197 124 E HA -0.251 4.099 4.350 0.000 0.000 0.184 124 E C 0.872 177.509 176.600 0.063 0.000 1.439 124 E CA 0.602 57.052 56.400 0.083 0.000 0.688 124 E CB -2.293 27.459 29.700 0.086 0.000 1.090 124 E HN 1.636 nan 8.360 nan 0.000 0.341 125 G N 0.211 109.042 108.800 0.052 0.000 2.155 125 G HA2 -0.361 3.600 3.960 0.000 0.000 0.257 125 G HA3 -0.361 3.600 3.960 0.000 0.000 0.257 125 G C 0.124 175.025 174.900 0.001 0.000 0.983 125 G CA 1.096 46.213 45.100 0.029 0.000 0.676 125 G HN 0.450 nan 8.290 nan 0.000 0.528 126 K N -0.701 119.698 120.400 -0.002 0.000 2.444 126 K HA 0.743 5.063 4.320 0.000 0.000 0.252 126 K C -0.756 175.798 176.600 -0.076 0.000 0.993 126 K CA -1.193 55.031 56.287 -0.106 0.000 0.847 126 K CB 1.818 34.135 32.500 -0.306 0.000 1.340 126 K HN -0.006 nan 8.250 nan 0.000 0.446 127 I N 2.389 122.909 120.570 -0.084 0.000 2.410 127 I HA 0.274 4.444 4.170 0.000 0.000 0.286 127 I C -0.886 175.051 176.117 -0.301 0.000 1.009 127 I CA -0.774 60.454 61.300 -0.119 0.000 1.111 127 I CB 0.555 38.510 38.000 -0.075 0.000 1.262 127 I HN 0.510 nan 8.210 nan 0.000 0.443 128 Y N 5.535 125.735 120.300 -0.168 0.000 2.323 128 Y HA 0.440 4.990 4.550 0.000 0.000 0.331 128 Y C -0.156 175.572 175.900 -0.287 0.000 1.092 128 Y CA -0.250 57.793 58.100 -0.094 0.000 1.150 128 Y CB 1.152 39.590 38.460 -0.036 0.000 1.200 128 Y HN 0.291 nan 8.280 nan 0.000 0.472 129 F N 2.606 122.721 119.950 0.276 0.000 2.385 129 F HA 0.516 5.044 4.527 0.000 0.000 0.360 129 F C -0.331 175.550 175.800 0.135 0.000 1.122 129 F CA -0.936 57.206 58.000 0.236 0.000 1.090 129 F CB 0.813 40.060 39.000 0.411 0.000 1.150 129 F HN 0.078 nan 8.300 nan 0.000 0.472 130 V N 2.101 122.102 119.914 0.145 0.000 2.630 130 V HA 0.341 4.461 4.120 0.000 0.000 0.305 130 V C -0.702 175.384 176.094 -0.012 0.000 1.046 130 V CA -0.784 61.535 62.300 0.032 0.000 0.934 130 V CB 2.035 33.842 31.823 -0.027 0.000 1.003 130 V HN 0.561 nan 8.190 nan 0.000 0.451 131 D N 2.434 122.795 120.400 -0.066 0.000 2.441 131 D HA 0.298 4.938 4.640 0.000 0.000 0.231 131 D C 0.674 176.948 176.300 -0.044 0.000 1.073 131 D CA -0.443 53.513 54.000 -0.073 0.000 0.850 131 D CB 1.531 42.273 40.800 -0.098 0.000 1.062 131 D HN 0.437 nan 8.370 nan 0.000 0.524 132 K N 1.513 121.904 120.400 -0.015 0.000 2.283 132 K HA -0.057 4.263 4.320 0.000 0.000 0.202 132 K C 1.322 177.951 176.600 0.048 0.000 1.048 132 K CA 0.817 57.117 56.287 0.021 0.000 0.948 132 K CB 0.386 32.892 32.500 0.010 0.000 0.742 132 K HN 0.348 nan 8.250 nan 0.000 0.458 133 Q N -0.206 119.612 119.800 0.029 0.000 2.425 133 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 133 Q C 0.094 176.137 176.000 0.072 0.000 0.933 133 Q CA 0.101 55.930 55.803 0.043 0.000 0.939 133 Q CB 0.338 29.088 28.738 0.020 0.000 1.044 133 Q HN 0.216 nan 8.270 nan 0.000 0.513 134 A N 1.692 124.558 122.820 0.076 0.000 2.561 134 A HA 0.213 4.533 4.320 0.000 0.000 0.234 134 A C 0.401 178.148 177.584 0.271 0.000 1.055 134 A CA 0.093 52.197 52.037 0.113 0.000 0.756 134 A CB 0.155 19.125 19.000 -0.050 0.000 0.986 134 A HN 0.278 nan 8.150 nan 0.000 0.505 135 S N 2.194 118.036 115.700 0.236 0.000 2.585 135 S HA 0.499 4.969 4.470 0.000 0.000 0.277 135 S C 0.031 174.831 174.600 0.333 0.000 1.241 135 S CA -0.817 57.513 58.200 0.216 0.000 1.041 135 S CB 0.969 64.242 63.200 0.122 0.000 0.987 135 S HN 0.955 nan 8.310 nan 0.000 0.512 136 L N 3.119 124.438 121.223 0.160 0.000 2.628 136 L HA 0.265 4.605 4.340 0.000 0.000 0.274 136 L C 0.063 177.044 176.870 0.185 0.000 1.209 136 L CA 0.649 55.512 54.840 0.038 0.000 0.930 136 L CB -0.011 41.934 42.059 -0.191 0.000 1.183 136 L HN 1.039 nan 8.230 nan 0.000 0.492 137 S N 2.106 118.036 115.700 0.384 0.000 2.547 137 S HA 0.409 4.879 4.470 0.000 0.000 0.270 137 S C -1.191 173.619 174.600 0.350 0.000 1.150 137 S CA -1.195 57.171 58.200 0.278 0.000 0.850 137 S CB 1.379 64.719 63.200 0.233 0.000 1.118 137 S HN 0.593 nan 8.310 nan 0.000 0.461 138 D N 0.947 121.469 120.400 0.204 0.000 2.488 138 D HA 0.574 5.214 4.640 0.000 0.000 0.238 138 D C 0.852 177.292 176.300 0.234 0.000 1.138 138 D CA 1.836 55.953 54.000 0.195 0.000 0.873 138 D CB 0.630 41.492 40.800 0.104 0.000 1.183 138 D HN 1.085 nan 8.370 nan 0.000 0.458 139 G N 0.092 109.053 108.800 0.268 0.000 2.351 139 G HA2 0.248 4.208 3.960 0.000 0.000 0.279 139 G HA3 0.248 4.208 3.960 0.000 0.000 0.279 139 G C -1.892 173.112 174.900 0.172 0.000 1.297 139 G CA -1.012 44.181 45.100 0.153 0.000 0.886 139 G HN 0.421 nan 8.290 nan 0.000 0.493 140 L N 0.364 121.580 121.223 -0.012 0.000 2.264 140 L HA 0.834 5.174 4.340 0.000 0.000 0.289 140 L C -1.202 175.571 176.870 -0.162 0.000 1.044 140 L CA -0.779 54.064 54.840 0.006 0.000 0.807 140 L CB 0.490 42.558 42.059 0.015 0.000 1.192 140 L HN 0.521 nan 8.230 nan 0.000 0.425 141 W N 4.795 126.081 121.300 -0.023 0.000 2.781 141 W HA 0.522 5.183 4.660 0.000 0.000 0.345 141 W C -0.886 175.585 176.519 -0.080 0.000 1.085 141 W CA -0.816 56.507 57.345 -0.038 0.000 1.198 141 W CB 1.482 30.924 29.460 -0.031 0.000 1.423 141 W HN 0.230 nan 8.180 nan 0.000 0.532 142 L N 4.715 126.047 121.223 0.182 0.000 2.265 142 L HA 0.681 5.021 4.340 0.000 0.000 0.288 142 L C -0.311 176.625 176.870 0.111 0.000 1.058 142 L CA -0.763 54.106 54.840 0.049 0.000 0.809 142 L CB -0.029 42.018 42.059 -0.020 0.000 1.179 142 L HN 0.300 nan 8.230 nan 0.000 0.429 143 V N 1.676 121.619 119.914 0.049 0.000 3.126 143 V HA 0.752 4.872 4.120 0.000 0.000 0.314 143 V C -1.219 174.877 176.094 0.002 0.000 1.138 143 V CA -0.788 61.531 62.300 0.032 0.000 1.034 143 V CB 2.104 33.942 31.823 0.025 0.000 1.075 143 V HN 0.765 nan 8.190 nan 0.000 0.442 144 D N 1.384 121.782 120.400 -0.003 0.000 2.469 144 D HA 0.501 5.141 4.640 0.000 0.000 0.251 144 D C -1.083 175.216 176.300 -0.002 0.000 1.173 144 D CA -0.230 53.765 54.000 -0.007 0.000 0.882 144 D CB 1.183 41.975 40.800 -0.014 0.000 1.129 144 D HN 0.686 nan 8.370 nan 0.000 0.549 145 I N 3.129 123.704 120.570 0.007 0.000 2.382 145 I HA 0.171 4.341 4.170 0.000 0.000 0.285 145 I C 0.305 176.416 176.117 -0.010 0.000 1.007 145 I CA -0.565 60.740 61.300 0.009 0.000 1.142 145 I CB 1.111 39.136 38.000 0.042 0.000 1.289 145 I HN 0.377 nan 8.210 nan 0.000 0.453 146 E N 4.824 125.013 120.200 -0.018 0.000 2.228 146 E HA -0.284 4.066 4.350 0.000 0.000 0.213 146 E C 1.161 177.750 176.600 -0.018 0.000 1.282 146 E CA 0.660 57.045 56.400 -0.024 0.000 0.707 146 E CB -1.056 28.622 29.700 -0.037 0.000 1.150 146 E HN 1.173 nan 8.360 nan 0.000 0.362 147 G N -1.032 107.760 108.800 -0.013 0.000 2.347 147 G HA2 -0.380 3.580 3.960 0.000 0.000 0.247 147 G HA3 -0.380 3.580 3.960 0.000 0.000 0.247 147 G C 0.477 175.373 174.900 -0.007 0.000 1.037 147 G CA 0.150 45.245 45.100 -0.009 0.000 0.622 147 G HN 1.131 nan 8.290 nan 0.000 0.521 148 A N 0.276 123.093 122.820 -0.006 0.000 2.409 148 A HA 0.690 5.010 4.320 0.000 0.000 0.262 148 A C -0.070 177.513 177.584 -0.001 0.000 1.113 148 A CA 0.087 52.123 52.037 -0.002 0.000 0.790 148 A CB 0.385 19.385 19.000 0.001 0.000 1.046 148 A HN 0.700 nan 8.150 nan 0.000 0.496 149 I N 2.251 122.818 120.570 -0.006 0.000 2.392 149 I HA 0.530 4.701 4.170 0.000 0.000 0.295 149 I C 0.501 176.606 176.117 -0.021 0.000 0.985 149 I CA 0.755 62.045 61.300 -0.017 0.000 1.221 149 I CB 1.804 39.786 38.000 -0.029 0.000 1.366 149 I HN 0.797 nan 8.210 nan 0.000 0.467 150 S N 4.893 120.576 115.700 -0.029 0.000 2.611 150 S HA 0.676 5.147 4.470 0.000 0.000 0.268 150 S C -1.043 173.515 174.600 -0.071 0.000 1.156 150 S CA -0.864 57.309 58.200 -0.045 0.000 0.817 150 S CB 0.866 64.058 63.200 -0.013 0.000 1.122 150 S HN 0.248 nan 8.310 nan 0.000 0.466 151 I N 1.624 122.121 120.570 -0.122 0.000 2.321 151 I HA 0.575 4.745 4.170 0.000 0.000 0.291 151 I C 0.006 176.084 176.117 -0.065 0.000 0.998 151 I CA -0.177 61.027 61.300 -0.159 0.000 1.227 151 I CB 0.869 38.617 38.000 -0.420 0.000 1.368 151 I HN 0.461 nan 8.210 nan 0.000 0.466 152 R N 4.068 124.570 120.500 0.003 0.000 2.771 152 R HA 0.407 4.747 4.340 0.000 0.000 0.274 152 R C -0.999 175.352 176.300 0.085 0.000 0.987 152 R CA -1.139 54.972 56.100 0.019 0.000 0.908 152 R CB 1.903 32.195 30.300 -0.013 0.000 1.213 152 R HN 0.453 nan 8.270 nan 0.000 0.468 153 E N 2.364 122.601 120.200 0.062 0.000 2.167 153 E HA 0.311 4.661 4.350 0.000 0.000 0.284 153 E C -0.966 175.693 176.600 0.099 0.000 1.016 153 E CA -0.257 56.207 56.400 0.107 0.000 0.817 153 E CB 0.587 30.334 29.700 0.078 0.000 1.080 153 E HN 0.394 nan 8.360 nan 0.000 0.397 154 L N 4.090 125.413 121.223 0.166 0.000 2.317 154 L HA 0.566 4.907 4.340 0.000 0.000 0.281 154 L C -0.429 176.495 176.870 0.089 0.000 1.024 154 L CA -0.886 53.999 54.840 0.074 0.000 0.810 154 L CB 2.110 44.148 42.059 -0.035 0.000 1.240 154 L HN 0.579 nan 8.230 nan 0.000 0.427 155 T N 1.710 116.301 114.554 0.062 0.000 2.937 155 T HA 0.288 4.638 4.350 0.000 0.000 0.297 155 T C -0.407 174.312 174.700 0.033 0.000 0.991 155 T CA -0.855 61.276 62.100 0.052 0.000 0.990 155 T CB 1.542 70.430 68.868 0.033 0.000 0.991 155 T HN 0.388 nan 8.240 nan 0.000 0.440 156 K N 2.871 123.281 120.400 0.017 0.000 2.401 156 K HA 0.458 4.778 4.320 0.000 0.000 0.278 156 K C -0.448 176.158 176.600 0.010 0.000 1.018 156 K CA -0.173 56.116 56.287 0.004 0.000 0.981 156 K CB 0.612 33.111 32.500 -0.001 0.000 0.933 156 K HN 0.435 nan 8.250 nan 0.000 0.477 157 L N 4.068 125.298 121.223 0.011 0.000 2.341 157 L HA 0.466 4.807 4.340 0.000 0.000 0.267 157 L C -2.078 174.797 176.870 0.008 0.000 1.009 157 L CA -2.529 52.319 54.840 0.014 0.000 0.819 157 L CB 1.915 43.992 42.059 0.029 0.000 1.323 157 L HN 0.533 nan 8.230 nan 0.000 0.425 158 P HA 0.047 nan 4.420 nan 0.000 0.265 158 P C 0.434 177.737 177.300 0.005 0.000 1.193 158 P CA 0.560 63.663 63.100 0.005 0.000 0.765 158 P CB 0.966 32.669 31.700 0.005 0.000 0.823 159 G N 3.206 112.007 108.800 0.001 0.000 2.141 159 G HA2 -0.203 3.757 3.960 0.000 0.000 0.195 159 G HA3 -0.203 3.757 3.960 0.000 0.000 0.195 159 G C 0.432 175.331 174.900 -0.003 0.000 1.012 159 G CA -0.309 44.791 45.100 0.001 0.000 0.696 159 G HN 0.574 nan 8.290 nan 0.000 0.508 160 R N -1.740 118.756 120.500 -0.007 0.000 3.627 160 R HA -0.171 4.169 4.340 0.000 0.000 0.281 160 R C 0.679 176.971 176.300 -0.013 0.000 1.140 160 R CA 1.909 58.001 56.100 -0.014 0.000 0.761 160 R CB -1.682 28.608 30.300 -0.016 0.000 1.181 160 R HN 0.712 nan 8.270 nan 0.000 0.472 161 K N 0.015 120.413 120.400 -0.005 0.000 2.168 161 K HA 0.723 5.043 4.320 0.000 0.000 0.239 161 K C 0.352 176.951 176.600 -0.000 0.000 0.999 161 K CA -0.630 55.659 56.287 0.003 0.000 0.900 161 K CB 1.054 33.565 32.500 0.018 0.000 1.111 161 K HN -0.016 nan 8.250 nan 0.000 0.452 162 L N 0.716 121.942 121.223 0.006 0.000 2.422 162 L HA 0.341 4.682 4.340 0.000 0.000 0.264 162 L C -0.900 175.976 176.870 0.009 0.000 0.984 162 L CA -0.932 53.905 54.840 -0.005 0.000 0.819 162 L CB 1.958 43.987 42.059 -0.050 0.000 1.330 162 L HN 0.637 nan 8.230 nan 0.000 0.410 163 H N 2.546 121.568 119.070 -0.080 0.000 2.459 163 H HA 0.518 5.074 4.556 0.000 0.000 0.332 163 H C -1.605 173.605 175.328 -0.197 0.000 1.094 163 H CA -0.421 55.558 56.048 -0.116 0.000 1.224 163 H CB 1.968 31.684 29.762 -0.076 0.000 1.449 163 H HN 0.254 nan 8.280 nan 0.000 0.484 164 V N 5.028 124.544 119.914 -0.663 0.000 2.349 164 V HA 0.493 4.614 4.120 0.000 0.000 0.284 164 V C 0.099 175.808 176.094 -0.641 0.000 1.014 164 V CA -0.587 61.336 62.300 -0.628 0.000 0.826 164 V CB 0.678 31.911 31.823 -0.983 0.000 1.009 164 V HN 0.888 nan 8.190 nan 0.000 0.431 165 A N 3.128 125.805 122.820 -0.239 0.000 2.322 165 A HA 0.976 5.296 4.320 0.000 0.000 0.327 165 A C 1.012 178.556 177.584 -0.067 0.000 1.134 165 A CA 0.175 52.143 52.037 -0.114 0.000 0.831 165 A CB 1.687 20.724 19.000 0.061 0.000 1.288 165 A HN 1.684 nan 8.150 nan 0.000 0.472 166 G N -0.747 108.036 108.800 -0.029 0.000 2.617 166 G HA2 0.173 4.133 3.960 0.000 0.000 0.197 166 G HA3 0.173 4.133 3.960 0.000 0.000 0.197 166 G C 0.777 175.681 174.900 0.006 0.000 1.017 166 G CA 0.341 45.439 45.100 -0.004 0.000 0.713 166 G HN 1.796 nan 8.290 nan 0.000 0.481 167 G N -0.132 108.669 108.800 0.001 0.000 2.557 167 G HA2 0.494 4.454 3.960 0.000 0.000 0.292 167 G HA3 0.494 4.454 3.960 0.000 0.000 0.292 167 G C 0.890 175.815 174.900 0.040 0.000 1.237 167 G CA 0.314 45.436 45.100 0.037 0.000 0.978 167 G HN 0.120 nan 8.290 nan 0.000 0.498 168 K N -1.348 119.082 120.400 0.049 0.000 2.218 168 K HA -0.098 4.222 4.320 0.000 0.000 0.205 168 K C 0.874 177.503 176.600 0.048 0.000 1.046 168 K CA 1.048 57.361 56.287 0.043 0.000 0.933 168 K CB -0.290 32.234 32.500 0.039 0.000 0.728 168 K HN 0.410 nan 8.250 nan 0.000 0.454 169 V N 1.100 121.056 119.914 0.069 0.000 2.567 169 V HA 0.366 4.486 4.120 0.000 0.000 0.298 169 V C -2.730 173.421 176.094 0.094 0.000 1.047 169 V CA -1.984 60.361 62.300 0.076 0.000 0.880 169 V CB 2.267 34.137 31.823 0.080 0.000 1.009 169 V HN -0.051 nan 8.190 nan 0.000 0.429 170 P HA 0.515 nan 4.420 nan 0.000 0.273 170 P C -1.001 176.236 177.300 -0.105 0.000 1.250 170 P CA 0.138 63.132 63.100 -0.176 0.000 0.793 170 P CB 0.808 32.423 31.700 -0.141 0.000 1.011 171 F N -3.343 116.428 119.950 -0.298 0.000 2.773 171 F HA 0.578 5.105 4.527 0.000 0.000 0.314 171 F C -1.033 174.604 175.800 -0.271 0.000 1.160 171 F CA -1.142 56.728 58.000 -0.217 0.000 0.920 171 F CB 0.905 39.833 39.000 -0.121 0.000 1.323 171 F HN 0.204 nan 8.300 nan 0.000 0.457 172 E N 0.397 120.702 120.200 0.176 0.000 2.249 172 E HA 0.729 5.080 4.350 0.000 0.000 0.263 172 E C -1.112 175.617 176.600 0.215 0.000 0.950 172 E CA -0.803 55.659 56.400 0.103 0.000 0.827 172 E CB 2.493 32.239 29.700 0.077 0.000 1.220 172 E HN 1.005 nan 8.360 nan 0.000 0.411 173 C N -1.570 117.805 119.300 0.126 0.000 3.216 173 C HA 0.707 5.168 4.460 0.000 0.000 0.346 173 C C 0.207 175.224 174.990 0.045 0.000 1.384 173 C CA -0.820 58.258 59.018 0.099 0.000 1.208 173 C CB 0.054 27.888 27.740 0.156 0.000 1.483 173 C HN 0.839 nan 8.230 nan 0.000 0.453 174 G N 0.593 109.407 108.800 0.022 0.000 2.476 174 G HA2 0.510 4.470 3.960 0.000 0.000 0.286 174 G HA3 0.510 4.470 3.960 0.000 0.000 0.286 174 G C 0.847 175.738 174.900 -0.015 0.000 1.177 174 G CA 0.010 45.110 45.100 0.000 0.000 0.870 174 G HN 1.612 nan 8.290 nan 0.000 0.528 175 I N -1.219 119.330 120.570 -0.034 0.000 2.567 175 I HA -0.060 4.110 4.170 0.000 0.000 0.257 175 I C 0.702 176.783 176.117 -0.060 0.000 1.184 175 I CA 1.211 62.472 61.300 -0.064 0.000 1.451 175 I CB -0.667 37.284 38.000 -0.082 0.000 1.089 175 I HN 0.270 nan 8.210 nan 0.000 0.441 176 D N 1.488 121.865 120.400 -0.040 0.000 2.349 176 D HA -0.056 4.584 4.640 0.000 0.000 0.215 176 D C 0.849 177.131 176.300 -0.029 0.000 1.016 176 D CA 0.505 54.483 54.000 -0.036 0.000 0.870 176 D CB 0.155 40.939 40.800 -0.028 0.000 0.917 176 D HN 0.437 nan 8.370 nan 0.000 0.524 177 D N 0.417 120.804 120.400 -0.022 0.000 2.340 177 D HA 0.143 4.783 4.640 0.000 0.000 0.220 177 D C 0.685 176.978 176.300 -0.013 0.000 1.039 177 D CA 0.087 54.078 54.000 -0.016 0.000 0.866 177 D CB 1.301 42.098 40.800 -0.005 0.000 0.913 177 D HN 0.281 nan 8.370 nan 0.000 0.523 178 I N -0.350 120.205 120.570 -0.025 0.000 2.865 178 I HA 0.280 4.450 4.170 0.000 0.000 0.302 178 I C -1.413 174.671 176.117 -0.056 0.000 1.140 178 I CA -0.974 60.308 61.300 -0.029 0.000 1.021 178 I CB 2.522 40.508 38.000 -0.025 0.000 1.233 178 I HN -0.412 nan 8.210 nan 0.000 0.427 179 K N 4.136 124.508 120.400 -0.048 0.000 2.244 179 K HA 0.478 4.798 4.320 0.000 0.000 0.260 179 K C -0.855 175.707 176.600 -0.064 0.000 0.951 179 K CA -0.489 55.764 56.287 -0.056 0.000 0.826 179 K CB 1.405 33.886 32.500 -0.033 0.000 1.108 179 K HN 0.675 nan 8.250 nan 0.000 0.433 180 T N 2.120 116.614 114.554 -0.100 0.000 2.767 180 T HA 0.274 4.624 4.350 0.000 0.000 0.288 180 T C 0.701 175.437 174.700 0.060 0.000 0.963 180 T CA -0.772 61.284 62.100 -0.075 0.000 1.019 180 T CB 0.793 69.456 68.868 -0.342 0.000 0.923 180 T HN 0.443 nan 8.240 nan 0.000 0.468 181 L N 2.764 124.060 121.223 0.121 0.000 2.477 181 L HA 0.567 4.908 4.340 0.000 0.000 0.220 181 L C 1.447 178.402 176.870 0.140 0.000 1.106 181 L CA 0.612 55.502 54.840 0.083 0.000 0.851 181 L CB -0.637 41.422 42.059 0.001 0.000 0.994 181 L HN 1.182 nan 8.230 nan 0.000 0.462 182 G N -0.808 108.182 108.800 0.316 0.000 2.347 182 G HA2 0.245 4.206 3.960 0.000 0.000 0.303 182 G HA3 0.245 4.206 3.960 0.000 0.000 0.303 182 G C -1.570 173.287 174.900 -0.071 0.000 1.481 182 G CA -1.025 44.194 45.100 0.198 0.000 0.914 182 G HN -0.051 nan 8.290 nan 0.000 0.638 183 R N -0.047 120.084 120.500 -0.614 0.000 2.428 183 R HA 0.658 4.998 4.340 0.000 0.000 0.294 183 R C -0.125 175.916 176.300 -0.432 0.000 1.000 183 R CA -0.595 54.866 56.100 -1.065 0.000 0.960 183 R CB 1.495 30.947 30.300 -1.413 0.000 1.076 183 R HN 0.384 nan 8.270 nan 0.000 0.475 184 V N 5.914 125.636 119.914 -0.321 0.000 2.470 184 V HA 0.021 4.142 4.120 0.000 0.000 0.276 184 V C 1.064 177.148 176.094 -0.017 0.000 1.040 184 V CA 0.009 62.282 62.300 -0.046 0.000 1.008 184 V CB 1.252 33.115 31.823 0.067 0.000 0.990 184 V HN 0.803 nan 8.190 nan 0.000 0.477 185 V N 1.923 121.898 119.914 0.102 0.000 3.643 185 V HA 0.694 4.814 4.120 0.000 0.000 0.280 185 V C 0.715 176.939 176.094 0.216 0.000 1.351 185 V CA 0.672 63.048 62.300 0.126 0.000 1.073 185 V CB 0.021 31.932 31.823 0.146 0.000 0.863 185 V HN 0.897 nan 8.190 nan 0.000 0.436 186 G N -0.546 108.442 108.800 0.313 0.000 2.667 186 G HA2 0.588 4.548 3.960 0.000 0.000 0.294 186 G HA3 0.588 4.548 3.960 0.000 0.000 0.294 186 G C -1.806 173.340 174.900 0.410 0.000 1.467 186 G CA -0.206 45.071 45.100 0.295 0.000 0.852 186 G HN 0.427 nan 8.290 nan 0.000 0.521 187 V N 0.613 120.681 119.914 0.257 0.000 2.686 187 V HA 0.591 4.711 4.120 0.000 0.000 0.306 187 V C -1.274 174.930 176.094 0.184 0.000 1.065 187 V CA -0.925 61.472 62.300 0.162 0.000 0.894 187 V CB 1.636 33.421 31.823 -0.064 0.000 1.004 187 V HN 0.891 nan 8.190 nan 0.000 0.424 188 Y N 2.597 122.970 120.300 0.122 0.000 2.377 188 Y HA 0.785 5.336 4.550 0.001 0.000 0.339 188 Y C -0.019 175.875 175.900 -0.011 0.000 1.011 188 Y CA -0.058 58.111 58.100 0.114 0.000 1.093 188 Y CB 2.063 40.707 38.460 0.306 0.000 1.201 188 Y HN 0.685 nan 8.280 nan 0.000 0.455 189 S N 3.745 118.872 115.700 -0.956 0.000 2.546 189 S HA 0.356 4.826 4.470 0.000 0.000 0.274 189 S C -0.230 173.918 174.600 -0.753 0.000 1.121 189 S CA -0.617 57.185 58.200 -0.663 0.000 0.887 189 S CB 1.585 64.584 63.200 -0.336 0.000 1.094 189 S HN 0.934 nan 8.310 nan 0.000 0.474 190 E N 0.855 120.817 120.200 -0.396 0.000 2.413 190 E HA 0.107 4.458 4.350 0.000 0.000 0.203 190 E C 0.268 176.795 176.600 -0.121 0.000 0.957 190 E CA 0.299 56.575 56.400 -0.206 0.000 0.950 190 E CB 0.893 30.570 29.700 -0.039 0.000 0.957 190 E HN 0.516 nan 8.360 nan 0.000 0.497 191 V N 1.497 121.343 119.914 -0.113 0.000 2.334 191 V HA 0.296 4.416 4.120 0.000 0.000 0.267 191 V C -0.084 175.966 176.094 -0.073 0.000 1.040 191 V CA -0.963 61.296 62.300 -0.069 0.000 0.866 191 V CB 0.619 32.417 31.823 -0.041 0.000 1.019 191 V HN -0.031 nan 8.190 nan 0.000 0.468 192 N N 0.000 118.664 118.700 -0.059 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 192 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667