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_K 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 0.000 174.614 174.600 0.023 0.000 1.055 83 S CA 0.000 58.211 58.200 0.018 0.000 1.107 83 S CB 0.000 63.210 63.200 0.016 0.000 0.593 84 D N 2.975 123.393 120.400 0.031 0.000 2.411 84 D HA 0.540 5.180 4.640 0.000 0.000 0.225 84 D C 0.054 176.380 176.300 0.044 0.000 1.156 84 D CA -0.011 54.011 54.000 0.036 0.000 0.874 84 D CB 1.140 41.966 40.800 0.043 0.000 1.034 84 D HN 0.720 nan 8.370 nan 0.000 0.502 85 A N 4.156 126.995 122.820 0.032 0.000 2.363 85 A HA 0.384 4.704 4.320 0.000 0.000 0.270 85 A C 0.039 177.642 177.584 0.032 0.000 1.121 85 A CA -0.471 51.583 52.037 0.029 0.000 0.800 85 A CB 0.711 19.721 19.000 0.017 0.000 1.052 85 A HN 0.670 nan 8.150 nan 0.000 0.493 86 K N 1.861 122.282 120.400 0.034 0.000 2.482 86 K HA 0.497 4.817 4.320 0.000 0.000 0.251 86 K C -0.966 175.650 176.600 0.027 0.000 0.936 86 K CA -0.602 55.707 56.287 0.037 0.000 0.791 86 K CB 1.592 34.132 32.500 0.067 0.000 1.213 86 K HN 0.757 nan 8.250 nan 0.000 0.428 87 R N 3.756 124.268 120.500 0.019 0.000 2.346 87 R HA 0.522 4.862 4.340 0.000 0.000 0.311 87 R C -0.730 175.583 176.300 0.023 0.000 0.983 87 R CA -0.306 55.804 56.100 0.016 0.000 0.880 87 R CB 0.927 31.230 30.300 0.004 0.000 1.100 87 R HN 0.510 nan 8.270 nan 0.000 0.453 88 I N 1.651 122.244 120.570 0.039 0.000 2.509 88 I HA 0.244 4.414 4.170 0.000 0.000 0.293 88 I C 0.066 176.212 176.117 0.048 0.000 1.020 88 I CA -0.913 60.422 61.300 0.058 0.000 1.088 88 I CB 2.154 40.225 38.000 0.119 0.000 1.267 88 I HN 0.459 nan 8.210 nan 0.000 0.430 89 E N 3.215 123.459 120.200 0.073 0.000 2.465 89 E HA 0.160 4.511 4.350 0.000 0.000 0.260 89 E C 0.077 176.702 176.600 0.042 0.000 0.980 89 E CA 0.013 56.432 56.400 0.032 0.000 0.927 89 E CB 0.937 30.737 29.700 0.167 0.000 0.934 89 E HN 0.793 nan 8.360 nan 0.000 0.459 90 G N 2.711 111.383 108.800 -0.214 0.000 2.389 90 G HA2 0.561 4.521 3.960 0.000 0.000 0.328 90 G HA3 0.561 4.521 3.960 0.000 0.000 0.328 90 G C -1.125 173.509 174.900 -0.443 0.000 1.133 90 G CA -0.385 44.627 45.100 -0.146 0.000 0.891 90 G HN 0.333 nan 8.290 nan 0.000 0.485 91 F N -0.853 119.071 119.950 -0.044 0.000 2.662 91 F HA 0.670 5.197 4.527 0.001 0.000 0.312 91 F C 0.316 176.103 175.800 -0.022 0.000 1.113 91 F CA -0.895 57.089 58.000 -0.028 0.000 0.951 91 F CB 2.346 41.331 39.000 -0.024 0.000 1.344 91 F HN 0.623 nan 8.300 nan 0.000 0.462 92 T N -0.074 114.593 114.554 0.188 0.000 2.893 92 T HA 0.761 5.112 4.350 0.000 0.000 0.291 92 T C -1.660 173.103 174.700 0.105 0.000 1.028 92 T CA -0.702 61.465 62.100 0.111 0.000 0.995 92 T CB 1.841 70.748 68.868 0.064 0.000 1.051 92 T HN 0.659 nan 8.240 nan 0.000 0.470 93 L N 2.040 123.307 121.223 0.074 0.000 2.349 93 L HA 0.831 5.172 4.340 0.000 0.000 0.278 93 L C -0.587 176.306 176.870 0.038 0.000 0.996 93 L CA 0.005 54.871 54.840 0.043 0.000 0.825 93 L CB 1.643 43.708 42.059 0.009 0.000 1.243 93 L HN 0.975 nan 8.230 nan 0.000 0.412 94 S N 3.484 119.203 115.700 0.031 0.000 2.533 94 S HA 0.455 4.925 4.470 0.000 0.000 0.271 94 S C -0.196 174.416 174.600 0.020 0.000 1.143 94 S CA -0.262 57.954 58.200 0.027 0.000 0.891 94 S CB 1.017 64.235 63.200 0.030 0.000 1.105 94 S HN 0.801 nan 8.310 nan 0.000 0.468 95 E N 1.828 122.039 120.200 0.017 0.000 2.539 95 E HA -0.216 4.134 4.350 0.000 0.000 0.253 95 E C -0.451 176.154 176.600 0.009 0.000 1.145 95 E CA 1.107 57.515 56.400 0.012 0.000 0.738 95 E CB -1.228 28.479 29.700 0.012 0.000 1.308 95 E HN 0.863 nan 8.360 nan 0.000 0.409 96 E N -1.885 118.319 120.200 0.007 0.000 2.868 96 E HA -0.231 4.119 4.350 0.000 0.000 0.278 96 E C -0.316 176.286 176.600 0.004 0.000 1.009 96 E CA 1.079 57.480 56.400 0.002 0.000 0.856 96 E CB -0.948 28.753 29.700 0.001 0.000 1.428 96 E HN 0.428 nan 8.360 nan 0.000 0.423 97 I N 1.170 121.746 120.570 0.011 0.000 2.436 97 I HA 0.315 4.485 4.170 0.000 0.000 0.289 97 I C -0.190 175.945 176.117 0.029 0.000 1.010 97 I CA -1.117 60.194 61.300 0.017 0.000 1.098 97 I CB 1.313 39.325 38.000 0.020 0.000 1.266 97 I HN -0.050 nan 8.210 nan 0.000 0.434 98 L N 7.585 128.828 121.223 0.034 0.000 2.276 98 L HA 0.405 4.745 4.340 0.000 0.000 0.286 98 L C -0.575 176.364 176.870 0.116 0.000 1.061 98 L CA 0.277 55.157 54.840 0.066 0.000 0.807 98 L CB 0.476 42.551 42.059 0.026 0.000 1.177 98 L HN 0.476 nan 8.230 nan 0.000 0.429 99 K N 2.913 123.405 120.400 0.153 0.000 2.397 99 K HA 0.408 4.729 4.320 0.000 0.000 0.253 99 K C -0.555 176.124 176.600 0.132 0.000 0.932 99 K CA -0.530 55.833 56.287 0.126 0.000 0.795 99 K CB 1.809 34.346 32.500 0.061 0.000 1.159 99 K HN 0.718 nan 8.250 nan 0.000 0.424 100 S N 1.859 117.583 115.700 0.041 0.000 2.569 100 S HA 0.084 4.554 4.470 0.000 0.000 0.274 100 S C -0.102 174.356 174.600 -0.238 0.000 1.353 100 S CA 0.420 58.448 58.200 -0.288 0.000 1.023 100 S CB 0.741 63.783 63.200 -0.264 0.000 0.876 100 S HN 0.673 nan 8.310 nan 0.000 0.540 101 D N -0.231 119.961 120.400 -0.347 0.000 2.970 101 D HA 0.306 4.947 4.640 0.000 0.000 0.344 101 D C -1.331 174.849 176.300 -0.199 0.000 1.365 101 D CA -0.644 53.240 54.000 -0.193 0.000 0.910 101 D CB 0.839 41.569 40.800 -0.116 0.000 1.445 101 D HN 0.658 nan 8.370 nan 0.000 0.532 102 K N 0.746 121.072 120.400 -0.124 0.000 2.469 102 K HA 0.071 4.391 4.320 0.000 0.000 0.274 102 K C 0.063 176.596 176.600 -0.112 0.000 0.983 102 K CA 0.164 56.390 56.287 -0.101 0.000 0.974 102 K CB 0.375 32.837 32.500 -0.065 0.000 0.913 102 K HN 0.286 nan 8.250 nan 0.000 0.493 103 Q N 1.492 121.237 119.800 -0.092 0.000 2.394 103 Q HA 0.146 4.486 4.340 0.000 0.000 0.248 103 Q C -0.536 175.436 176.000 -0.047 0.000 0.992 103 Q CA -0.229 55.530 55.803 -0.073 0.000 0.888 103 Q CB 0.756 29.462 28.738 -0.053 0.000 1.257 103 Q HN 0.269 nan 8.270 nan 0.000 0.462 104 L N 0.645 121.853 121.223 -0.025 0.000 2.341 104 L HA 0.310 4.650 4.340 0.000 0.000 0.278 104 L C -0.651 176.222 176.870 0.005 0.000 1.005 104 L CA -0.078 54.754 54.840 -0.013 0.000 0.818 104 L CB 2.139 44.193 42.059 -0.009 0.000 1.259 104 L HN 0.543 nan 8.230 nan 0.000 0.418 105 S N 4.114 119.807 115.700 -0.012 0.000 2.422 105 S HA 0.763 5.233 4.470 0.000 0.000 0.298 105 S C -0.678 173.896 174.600 -0.044 0.000 1.118 105 S CA -0.449 57.743 58.200 -0.014 0.000 1.083 105 S CB 0.317 63.508 63.200 -0.016 0.000 0.971 105 S HN 0.456 nan 8.310 nan 0.000 0.478 106 V N 3.837 123.722 119.914 -0.047 0.000 3.074 106 V HA 0.531 4.652 4.120 0.000 0.000 0.314 106 V C -0.428 175.635 176.094 -0.053 0.000 1.117 106 V CA -1.058 61.132 62.300 -0.184 0.000 1.014 106 V CB 2.104 33.764 31.823 -0.271 0.000 1.057 106 V HN 0.868 nan 8.190 nan 0.000 0.438 107 D N 1.002 121.398 120.400 -0.007 0.000 2.177 107 D HA 0.441 5.081 4.640 0.000 0.000 0.247 107 D C 0.860 177.310 176.300 0.251 0.000 1.063 107 D CA 0.082 54.182 54.000 0.168 0.000 0.867 107 D CB 2.301 43.245 40.800 0.241 0.000 1.168 107 D HN 0.611 nan 8.370 nan 0.000 0.445 108 A N 3.781 126.722 122.820 0.202 0.000 2.076 108 A HA -0.218 4.102 4.320 0.000 0.000 0.220 108 A C 1.809 179.518 177.584 0.208 0.000 1.160 108 A CA 1.362 53.551 52.037 0.252 0.000 0.653 108 A CB -0.469 18.621 19.000 0.150 0.000 0.801 108 A HN 0.767 nan 8.150 nan 0.000 0.455 109 Q N -1.840 118.027 119.800 0.112 0.000 2.508 109 Q HA -0.071 4.269 4.340 0.000 0.000 0.214 109 Q C 1.158 177.064 176.000 -0.157 0.000 0.979 109 Q CA 0.755 56.551 55.803 -0.011 0.000 0.911 109 Q CB -0.287 28.417 28.738 -0.056 0.000 0.969 109 Q HN 0.813 nan 8.270 nan 0.000 0.504 110 F N -0.639 119.062 119.950 -0.416 0.000 2.367 110 F HA -0.031 4.496 4.527 0.000 0.000 0.298 110 F C 0.229 175.398 175.800 -1.051 0.000 1.094 110 F CA 0.466 57.912 58.000 -0.923 0.000 1.409 110 F CB 0.498 38.513 39.000 -1.641 0.000 1.064 110 F HN -0.082 nan 8.300 nan 0.000 0.528 111 F N -0.778 119.199 119.950 0.044 0.000 2.493 111 F HA 0.253 4.780 4.527 0.000 0.000 0.329 111 F C 1.274 177.068 175.800 -0.009 0.000 1.126 111 F CA -0.968 57.032 58.000 0.001 0.000 0.937 111 F CB 0.843 39.842 39.000 -0.001 0.000 1.146 111 F HN -0.255 nan 8.300 nan 0.000 0.442 112 T N -1.239 113.385 114.554 0.117 0.000 2.737 112 T HA -0.030 4.320 4.350 0.000 0.000 0.265 112 T C 0.827 175.578 174.700 0.084 0.000 1.038 112 T CA 0.863 63.003 62.100 0.066 0.000 1.144 112 T CB -0.085 68.801 68.868 0.030 0.000 0.866 112 T HN 0.215 nan 8.240 nan 0.000 0.434 113 K N 2.647 123.105 120.400 0.097 0.000 2.144 113 K HA 0.496 4.816 4.320 0.000 0.000 0.270 113 K C -2.810 173.834 176.600 0.073 0.000 1.005 113 K CA -2.475 53.851 56.287 0.065 0.000 0.932 113 K CB 0.709 33.234 32.500 0.042 0.000 1.021 113 K HN 0.164 nan 8.250 nan 0.000 0.462 114 P HA 0.037 nan 4.420 nan 0.000 0.271 114 P C -1.115 176.148 177.300 -0.063 0.000 1.220 114 P CA -0.401 62.704 63.100 0.009 0.000 0.768 114 P CB 0.475 32.179 31.700 0.006 0.000 0.848 115 L N 4.686 125.808 121.223 -0.169 0.000 2.287 115 L HA 0.229 4.569 4.340 0.000 0.000 0.280 115 L C 1.129 177.879 176.870 -0.200 0.000 1.055 115 L CA 0.453 55.117 54.840 -0.294 0.000 0.863 115 L CB -0.316 41.295 42.059 -0.745 0.000 1.245 115 L HN 0.415 nan 8.230 nan 0.000 0.432 116 T N 0.114 114.599 114.554 -0.114 0.000 2.739 116 T HA 0.024 4.374 4.350 0.000 0.000 0.249 116 T C 0.565 175.227 174.700 -0.063 0.000 1.050 116 T CA 0.450 62.507 62.100 -0.071 0.000 1.165 116 T CB -0.221 68.623 68.868 -0.040 0.000 0.872 116 T HN 0.450 nan 8.240 nan 0.000 0.411 117 D N 2.379 122.748 120.400 -0.052 0.000 2.479 117 D HA 0.494 5.135 4.640 0.000 0.000 0.218 117 D C -0.081 176.192 176.300 -0.046 0.000 1.131 117 D CA -0.321 53.660 54.000 -0.032 0.000 0.916 117 D CB 0.095 40.886 40.800 -0.016 0.000 1.022 117 D HN 0.560 nan 8.370 nan 0.000 0.515 118 G N 2.286 111.061 108.800 -0.042 0.000 2.569 118 G HA2 0.672 4.632 3.960 0.000 0.000 0.300 118 G HA3 0.672 4.632 3.960 0.000 0.000 0.300 118 G C -0.669 174.250 174.900 0.031 0.000 1.269 118 G CA -0.772 44.304 45.100 -0.040 0.000 0.959 118 G HN 0.397 nan 8.290 nan 0.000 0.478 119 M N 0.376 119.988 119.600 0.020 0.000 2.535 119 M HA 0.614 5.095 4.480 0.000 0.000 0.314 119 M C -0.369 175.954 176.300 0.039 0.000 1.153 119 M CA -0.822 54.513 55.300 0.058 0.000 0.924 119 M CB 2.764 35.249 32.600 -0.191 0.000 1.710 119 M HN 0.584 nan 8.290 nan 0.000 0.451 120 A N 3.957 126.819 122.820 0.070 0.000 2.285 120 A HA 0.770 5.091 4.320 0.000 0.000 0.310 120 A C -0.825 176.748 177.584 -0.017 0.000 1.266 120 A CA -0.583 51.334 52.037 -0.200 0.000 0.832 120 A CB 0.245 19.102 19.000 -0.238 0.000 1.163 120 A HN 0.854 nan 8.150 nan 0.000 0.499 121 I N 2.224 122.766 120.570 -0.046 0.000 2.355 121 I HA 0.368 4.538 4.170 0.000 0.000 0.288 121 I C 0.361 176.537 176.117 0.097 0.000 0.999 121 I CA -0.664 60.678 61.300 0.070 0.000 1.163 121 I CB 1.606 39.628 38.000 0.038 0.000 1.316 121 I HN 0.714 nan 8.210 nan 0.000 0.454 122 R N 4.542 125.094 120.500 0.088 0.000 2.248 122 R HA 0.412 4.753 4.340 0.000 0.000 0.328 122 R C -0.584 175.790 176.300 0.124 0.000 1.067 122 R CA 0.145 56.297 56.100 0.087 0.000 0.924 122 R CB 0.779 31.111 30.300 0.054 0.000 1.013 122 R HN 0.664 nan 8.270 nan 0.000 0.454 123 S N 4.414 120.219 115.700 0.176 0.000 2.689 123 S HA 0.125 4.595 4.470 0.000 0.000 0.274 123 S C -1.368 173.340 174.600 0.179 0.000 1.176 123 S CA -0.505 57.799 58.200 0.174 0.000 1.014 123 S CB 0.456 63.767 63.200 0.185 0.000 1.071 123 S HN 0.856 nan 8.310 nan 0.000 0.478 124 E N 3.024 123.290 120.200 0.110 0.000 2.230 124 E HA -0.235 4.115 4.350 0.000 0.000 0.206 124 E C 0.794 177.436 176.600 0.071 0.000 1.309 124 E CA 0.929 57.380 56.400 0.086 0.000 0.697 124 E CB -2.421 27.332 29.700 0.088 0.000 1.146 124 E HN 1.987 nan 8.360 nan 0.000 0.363 125 G N 0.107 108.944 108.800 0.060 0.000 2.155 125 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 125 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 125 G C 0.119 175.028 174.900 0.015 0.000 0.983 125 G CA 1.087 46.211 45.100 0.040 0.000 0.676 125 G HN 0.554 nan 8.290 nan 0.000 0.528 126 K N -0.971 119.441 120.400 0.019 0.000 2.480 126 K HA 0.780 5.100 4.320 0.000 0.000 0.258 126 K C -0.515 176.059 176.600 -0.044 0.000 0.990 126 K CA -1.006 55.231 56.287 -0.083 0.000 0.857 126 K CB 2.020 34.359 32.500 -0.269 0.000 1.384 126 K HN 0.103 nan 8.250 nan 0.000 0.446 127 I N 2.288 122.814 120.570 -0.073 0.000 2.447 127 I HA 0.302 4.472 4.170 0.000 0.000 0.287 127 I C -1.244 174.737 176.117 -0.227 0.000 1.023 127 I CA -0.815 60.429 61.300 -0.093 0.000 1.083 127 I CB 1.083 39.042 38.000 -0.068 0.000 1.245 127 I HN 0.455 nan 8.210 nan 0.000 0.434 128 Y N 5.426 125.653 120.300 -0.122 0.000 2.328 128 Y HA 0.442 4.992 4.550 0.000 0.000 0.337 128 Y C -0.376 175.424 175.900 -0.166 0.000 1.008 128 Y CA -0.475 57.604 58.100 -0.035 0.000 1.129 128 Y CB 1.053 39.507 38.460 -0.011 0.000 1.185 128 Y HN 0.318 nan 8.280 nan 0.000 0.476 129 F N 2.790 122.881 119.950 0.234 0.000 2.391 129 F HA 0.492 5.019 4.527 0.000 0.000 0.359 129 F C -0.196 175.663 175.800 0.099 0.000 1.122 129 F CA -0.871 57.246 58.000 0.194 0.000 1.120 129 F CB 0.798 40.020 39.000 0.370 0.000 1.142 129 F HN 0.100 nan 8.300 nan 0.000 0.483 130 V N 2.513 122.504 119.914 0.129 0.000 2.581 130 V HA 0.278 4.398 4.120 0.000 0.000 0.303 130 V C -0.758 175.301 176.094 -0.058 0.000 1.041 130 V CA -0.743 61.554 62.300 -0.005 0.000 0.907 130 V CB 2.025 33.805 31.823 -0.071 0.000 0.994 130 V HN 0.606 nan 8.190 nan 0.000 0.442 131 D N 3.304 123.633 120.400 -0.118 0.000 2.454 131 D HA 0.288 4.928 4.640 0.000 0.000 0.225 131 D C 0.882 177.112 176.300 -0.117 0.000 1.081 131 D CA -0.416 53.510 54.000 -0.124 0.000 0.864 131 D CB 1.221 41.939 40.800 -0.136 0.000 1.040 131 D HN 0.446 nan 8.370 nan 0.000 0.517 132 K N 1.917 122.274 120.400 -0.070 0.000 2.280 132 K HA -0.132 4.188 4.320 0.000 0.000 0.202 132 K C 1.343 177.949 176.600 0.010 0.000 1.047 132 K CA 1.003 57.274 56.287 -0.027 0.000 0.942 132 K CB 0.255 32.741 32.500 -0.024 0.000 0.739 132 K HN 0.563 nan 8.250 nan 0.000 0.457 133 Q N 0.456 120.252 119.800 -0.007 0.000 2.432 133 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 133 Q C 0.445 176.472 176.000 0.045 0.000 0.945 133 Q CA -0.166 55.648 55.803 0.019 0.000 0.924 133 Q CB 0.221 28.961 28.738 0.002 0.000 1.016 133 Q HN 0.221 nan 8.270 nan 0.000 0.503 134 A N 1.525 124.355 122.820 0.016 0.000 2.586 134 A HA 0.073 4.393 4.320 0.000 0.000 0.231 134 A C 0.218 177.951 177.584 0.248 0.000 1.055 134 A CA 0.288 52.353 52.037 0.047 0.000 0.756 134 A CB 0.350 19.241 19.000 -0.182 0.000 0.988 134 A HN 0.157 nan 8.150 nan 0.000 0.509 135 S N 1.714 117.562 115.700 0.246 0.000 2.541 135 S HA 0.452 4.922 4.470 0.000 0.000 0.283 135 S C 0.044 174.864 174.600 0.366 0.000 1.196 135 S CA -0.763 57.583 58.200 0.244 0.000 1.062 135 S CB 0.327 63.606 63.200 0.132 0.000 1.009 135 S HN 0.765 nan 8.310 nan 0.000 0.502 136 L N 4.563 125.897 121.223 0.185 0.000 2.653 136 L HA 0.121 4.461 4.340 0.000 0.000 0.288 136 L C -0.218 176.739 176.870 0.145 0.000 1.243 136 L CA 0.712 55.546 54.840 -0.011 0.000 0.906 136 L CB 0.020 41.944 42.059 -0.226 0.000 1.154 136 L HN 0.958 nan 8.230 nan 0.000 0.498 137 S N 2.068 117.924 115.700 0.261 0.000 2.565 137 S HA 0.292 4.762 4.470 0.000 0.000 0.274 137 S C -1.310 173.463 174.600 0.288 0.000 1.144 137 S CA -1.270 57.067 58.200 0.229 0.000 0.849 137 S CB 1.333 64.680 63.200 0.245 0.000 1.103 137 S HN 0.521 nan 8.310 nan 0.000 0.455 138 D N 0.898 121.401 120.400 0.171 0.000 2.525 138 D HA 0.529 5.169 4.640 0.000 0.000 0.235 138 D C 0.763 177.212 176.300 0.247 0.000 1.137 138 D CA 2.074 56.174 54.000 0.168 0.000 0.868 138 D CB 0.837 41.695 40.800 0.098 0.000 1.180 138 D HN 1.114 nan 8.370 nan 0.000 0.465 139 G N 0.369 109.340 108.800 0.286 0.000 2.345 139 G HA2 0.197 4.157 3.960 0.000 0.000 0.285 139 G HA3 0.197 4.157 3.960 0.000 0.000 0.285 139 G C -1.804 173.281 174.900 0.308 0.000 1.297 139 G CA -0.968 44.280 45.100 0.247 0.000 0.875 139 G HN 0.397 nan 8.290 nan 0.000 0.506 140 L N 0.266 121.573 121.223 0.141 0.000 2.265 140 L HA 0.811 5.151 4.340 0.000 0.000 0.288 140 L C -1.080 175.811 176.870 0.034 0.000 1.058 140 L CA -0.598 54.315 54.840 0.122 0.000 0.809 140 L CB 0.321 42.427 42.059 0.078 0.000 1.179 140 L HN 0.521 nan 8.230 nan 0.000 0.429 141 W N 4.604 125.893 121.300 -0.018 0.000 2.864 141 W HA 0.539 5.199 4.660 0.001 0.000 0.343 141 W C -0.953 175.524 176.519 -0.070 0.000 1.109 141 W CA -0.733 56.593 57.345 -0.031 0.000 1.192 141 W CB 1.566 31.009 29.460 -0.029 0.000 1.426 141 W HN 0.261 nan 8.180 nan 0.000 0.529 142 L N 4.344 125.666 121.223 0.165 0.000 2.265 142 L HA 0.702 5.043 4.340 0.000 0.000 0.288 142 L C -0.316 176.626 176.870 0.119 0.000 1.058 142 L CA -0.500 54.365 54.840 0.042 0.000 0.809 142 L CB 0.126 42.162 42.059 -0.039 0.000 1.179 142 L HN 0.282 nan 8.230 nan 0.000 0.429 143 V N 1.235 121.184 119.914 0.059 0.000 3.102 143 V HA 0.731 4.852 4.120 0.000 0.000 0.312 143 V C -1.310 174.793 176.094 0.015 0.000 1.135 143 V CA -0.752 61.577 62.300 0.048 0.000 1.022 143 V CB 2.041 33.887 31.823 0.039 0.000 1.056 143 V HN 0.759 nan 8.190 nan 0.000 0.436 144 D N 1.372 121.777 120.400 0.010 0.000 2.549 144 D HA 0.521 5.161 4.640 0.000 0.000 0.251 144 D C -1.137 175.165 176.300 0.004 0.000 1.153 144 D CA -0.290 53.711 54.000 0.002 0.000 0.861 144 D CB 1.510 42.308 40.800 -0.004 0.000 1.207 144 D HN 0.698 nan 8.370 nan 0.000 0.543 145 I N 3.322 123.896 120.570 0.007 0.000 2.420 145 I HA 0.163 4.333 4.170 0.000 0.000 0.282 145 I C 0.289 176.398 176.117 -0.013 0.000 1.019 145 I CA -0.539 60.764 61.300 0.006 0.000 1.130 145 I CB 1.119 39.140 38.000 0.034 0.000 1.262 145 I HN 0.407 nan 8.210 nan 0.000 0.454 146 E N 4.657 124.846 120.200 -0.018 0.000 2.269 146 E HA -0.292 4.058 4.350 0.000 0.000 0.223 146 E C 1.146 177.735 176.600 -0.018 0.000 1.244 146 E CA 0.584 56.970 56.400 -0.023 0.000 0.713 146 E CB -1.136 28.541 29.700 -0.037 0.000 1.178 146 E HN 1.210 nan 8.360 nan 0.000 0.370 147 G N -1.089 107.704 108.800 -0.012 0.000 2.320 147 G HA2 -0.357 3.604 3.960 0.000 0.000 0.242 147 G HA3 -0.357 3.604 3.960 0.000 0.000 0.242 147 G C 0.449 175.345 174.900 -0.006 0.000 1.033 147 G CA 0.179 45.274 45.100 -0.008 0.000 0.620 147 G HN 1.083 nan 8.290 nan 0.000 0.517 148 A N 1.034 123.850 122.820 -0.008 0.000 2.401 148 A HA 0.637 4.957 4.320 0.000 0.000 0.259 148 A C 0.090 177.672 177.584 -0.003 0.000 1.103 148 A CA 0.109 52.143 52.037 -0.004 0.000 0.789 148 A CB 0.280 19.277 19.000 -0.005 0.000 1.035 148 A HN 0.635 nan 8.150 nan 0.000 0.491 149 I N 2.377 122.943 120.570 -0.007 0.000 2.354 149 I HA 0.548 4.718 4.170 0.000 0.000 0.292 149 I C 0.524 176.627 176.117 -0.023 0.000 0.989 149 I CA -0.221 61.070 61.300 -0.016 0.000 1.188 149 I CB 0.705 38.691 38.000 -0.024 0.000 1.342 149 I HN 0.789 nan 8.210 nan 0.000 0.457 150 S N 5.779 121.462 115.700 -0.028 0.000 2.625 150 S HA 0.729 5.199 4.470 0.000 0.000 0.271 150 S C -0.883 173.676 174.600 -0.069 0.000 1.161 150 S CA -0.867 57.305 58.200 -0.048 0.000 0.820 150 S CB 1.530 64.720 63.200 -0.016 0.000 1.137 150 S HN 0.280 nan 8.310 nan 0.000 0.470 151 I N 1.806 122.302 120.570 -0.124 0.000 2.307 151 I HA 0.497 4.667 4.170 0.000 0.000 0.289 151 I C 0.252 176.332 176.117 -0.063 0.000 1.021 151 I CA -0.367 60.840 61.300 -0.156 0.000 1.224 151 I CB 0.774 38.526 38.000 -0.413 0.000 1.376 151 I HN 0.411 nan 8.210 nan 0.000 0.470 152 R N 4.179 124.682 120.500 0.005 0.000 2.807 152 R HA 0.429 4.769 4.340 0.000 0.000 0.276 152 R C -0.854 175.480 176.300 0.057 0.000 0.979 152 R CA -1.109 54.994 56.100 0.005 0.000 0.928 152 R CB 2.225 32.504 30.300 -0.034 0.000 1.191 152 R HN 0.437 nan 8.270 nan 0.000 0.471 153 E N 2.392 122.604 120.200 0.020 0.000 2.152 153 E HA 0.238 4.589 4.350 0.000 0.000 0.285 153 E C -0.917 175.698 176.600 0.025 0.000 1.043 153 E CA -0.235 56.203 56.400 0.064 0.000 0.839 153 E CB 0.515 30.246 29.700 0.052 0.000 1.069 153 E HN 0.342 nan 8.360 nan 0.000 0.399 154 L N 4.107 125.381 121.223 0.085 0.000 2.317 154 L HA 0.555 4.895 4.340 0.000 0.000 0.281 154 L C -0.377 176.510 176.870 0.028 0.000 1.024 154 L CA -0.823 54.010 54.840 -0.012 0.000 0.810 154 L CB 2.001 43.974 42.059 -0.143 0.000 1.240 154 L HN 0.540 nan 8.230 nan 0.000 0.427 155 T N 1.758 116.321 114.554 0.015 0.000 3.031 155 T HA 0.258 4.608 4.350 0.000 0.000 0.305 155 T C -0.467 174.243 174.700 0.016 0.000 0.985 155 T CA -0.875 61.249 62.100 0.040 0.000 1.008 155 T CB 1.421 70.336 68.868 0.078 0.000 1.005 155 T HN 0.393 nan 8.240 nan 0.000 0.444 156 K N 3.160 123.557 120.400 -0.005 0.000 2.401 156 K HA 0.389 4.710 4.320 0.000 0.000 0.278 156 K C -0.335 176.264 176.600 -0.003 0.000 1.018 156 K CA -0.144 56.133 56.287 -0.016 0.000 0.981 156 K CB 0.624 33.112 32.500 -0.021 0.000 0.933 156 K HN 0.437 nan 8.250 nan 0.000 0.477 157 L N 4.323 125.545 121.223 -0.003 0.000 2.333 157 L HA 0.455 4.795 4.340 0.000 0.000 0.269 157 L C -2.062 174.806 176.870 -0.003 0.000 1.010 157 L CA -2.587 52.254 54.840 0.000 0.000 0.818 157 L CB 1.605 43.670 42.059 0.010 0.000 1.306 157 L HN 0.463 nan 8.230 nan 0.000 0.430 158 P HA 0.025 nan 4.420 nan 0.000 0.266 158 P C 0.506 177.805 177.300 -0.003 0.000 1.193 158 P CA 0.514 63.611 63.100 -0.004 0.000 0.770 158 P CB 0.672 32.370 31.700 -0.003 0.000 0.836 159 G N 2.513 111.311 108.800 -0.004 0.000 2.203 159 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 159 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 159 G C 0.319 175.215 174.900 -0.006 0.000 1.058 159 G CA -0.317 44.781 45.100 -0.004 0.000 0.781 159 G HN 0.588 nan 8.290 nan 0.000 0.496 160 R N -1.928 118.566 120.500 -0.011 0.000 3.322 160 R HA -0.198 4.142 4.340 0.000 0.000 0.253 160 R C 0.667 176.957 176.300 -0.017 0.000 0.987 160 R CA 1.959 58.047 56.100 -0.019 0.000 0.666 160 R CB -1.431 28.858 30.300 -0.018 0.000 1.072 160 R HN 0.898 nan 8.270 nan 0.000 0.447 161 K N 0.189 120.582 120.400 -0.012 0.000 2.258 161 K HA 0.772 5.093 4.320 0.000 0.000 0.236 161 K C -0.541 176.053 176.600 -0.011 0.000 1.008 161 K CA -0.741 55.544 56.287 -0.003 0.000 0.869 161 K CB 1.279 33.786 32.500 0.010 0.000 1.171 161 K HN 0.127 nan 8.250 nan 0.000 0.447 162 L N 1.677 122.898 121.223 -0.003 0.000 2.445 162 L HA 0.347 4.687 4.340 0.000 0.000 0.262 162 L C -0.992 175.874 176.870 -0.006 0.000 0.974 162 L CA -0.992 53.835 54.840 -0.022 0.000 0.822 162 L CB 2.087 44.103 42.059 -0.071 0.000 1.339 162 L HN 0.727 nan 8.230 nan 0.000 0.409 163 H N 2.647 121.654 119.070 -0.104 0.000 2.488 163 H HA 0.526 5.082 4.556 0.000 0.000 0.322 163 H C -1.592 173.595 175.328 -0.234 0.000 1.078 163 H CA -0.528 55.434 56.048 -0.143 0.000 1.260 163 H CB 1.880 31.584 29.762 -0.096 0.000 1.425 163 H HN 0.270 nan 8.280 nan 0.000 0.471 164 V N 5.013 124.384 119.914 -0.906 0.000 2.350 164 V HA 0.499 4.620 4.120 0.000 0.000 0.285 164 V C 0.001 175.552 176.094 -0.904 0.000 1.014 164 V CA -0.509 61.274 62.300 -0.862 0.000 0.831 164 V CB 0.769 31.921 31.823 -1.118 0.000 1.000 164 V HN 0.888 nan 8.190 nan 0.000 0.433 165 A N 3.268 125.792 122.820 -0.493 0.000 2.350 165 A HA 0.974 5.294 4.320 0.000 0.000 0.318 165 A C 0.948 178.447 177.584 -0.142 0.000 1.132 165 A CA 0.150 52.016 52.037 -0.285 0.000 0.811 165 A CB 1.760 20.697 19.000 -0.104 0.000 1.313 165 A HN 1.681 nan 8.150 nan 0.000 0.454 166 G N -0.815 107.944 108.800 -0.068 0.000 2.699 166 G HA2 0.187 4.147 3.960 0.000 0.000 0.198 166 G HA3 0.187 4.147 3.960 0.000 0.000 0.198 166 G C 0.788 175.688 174.900 -0.001 0.000 1.033 166 G CA 0.349 45.436 45.100 -0.022 0.000 0.728 166 G HN 1.830 nan 8.290 nan 0.000 0.484 167 G N -0.239 108.563 108.800 0.003 0.000 2.535 167 G HA2 0.498 4.458 3.960 0.000 0.000 0.303 167 G HA3 0.498 4.458 3.960 0.000 0.000 0.303 167 G C 0.883 175.808 174.900 0.042 0.000 1.237 167 G CA 0.427 45.550 45.100 0.040 0.000 0.986 167 G HN 0.134 nan 8.290 nan 0.000 0.494 168 K N -1.428 119.001 120.400 0.048 0.000 2.173 168 K HA -0.107 4.213 4.320 0.000 0.000 0.207 168 K C 0.702 177.333 176.600 0.051 0.000 1.046 168 K CA 0.944 57.257 56.287 0.043 0.000 0.929 168 K CB -0.269 32.254 32.500 0.038 0.000 0.720 168 K HN 0.238 nan 8.250 nan 0.000 0.453 169 V N 2.338 122.297 119.914 0.076 0.000 2.524 169 V HA 0.316 4.436 4.120 0.000 0.000 0.297 169 V C -2.537 173.629 176.094 0.121 0.000 1.035 169 V CA -2.029 60.326 62.300 0.091 0.000 0.867 169 V CB 1.970 33.853 31.823 0.099 0.000 1.004 169 V HN 0.003 nan 8.190 nan 0.000 0.426 170 P HA 0.501 nan 4.420 nan 0.000 0.273 170 P C -1.113 176.183 177.300 -0.007 0.000 1.250 170 P CA 0.077 63.102 63.100 -0.125 0.000 0.793 170 P CB 0.725 32.351 31.700 -0.123 0.000 1.011 171 F N -3.355 116.493 119.950 -0.170 0.000 2.858 171 F HA 0.666 5.193 4.527 0.000 0.000 0.319 171 F C -1.077 174.671 175.800 -0.087 0.000 1.166 171 F CA -1.232 56.722 58.000 -0.076 0.000 0.899 171 F CB 0.633 39.599 39.000 -0.056 0.000 1.332 171 F HN 0.116 nan 8.300 nan 0.000 0.461 172 E N 0.250 120.607 120.200 0.262 0.000 2.299 172 E HA 0.835 5.186 4.350 0.000 0.000 0.260 172 E C -1.005 175.745 176.600 0.251 0.000 0.944 172 E CA -0.113 56.389 56.400 0.169 0.000 0.815 172 E CB 2.107 31.888 29.700 0.134 0.000 1.252 172 E HN 1.096 nan 8.360 nan 0.000 0.418 173 C N -1.763 117.623 119.300 0.143 0.000 3.037 173 C HA 0.785 5.246 4.460 0.000 0.000 0.335 173 C C 0.311 175.331 174.990 0.051 0.000 1.333 173 C CA -0.884 58.200 59.018 0.109 0.000 1.211 173 C CB -0.048 27.789 27.740 0.162 0.000 1.377 173 C HN 0.811 nan 8.230 nan 0.000 0.451 174 G N -0.148 108.669 108.800 0.027 0.000 2.476 174 G HA2 0.526 4.487 3.960 0.000 0.000 0.269 174 G HA3 0.526 4.487 3.960 0.000 0.000 0.269 174 G C 0.698 175.590 174.900 -0.014 0.000 1.195 174 G CA -0.238 44.863 45.100 0.003 0.000 0.843 174 G HN 1.831 nan 8.290 nan 0.000 0.545 175 I N -1.487 119.062 120.570 -0.034 0.000 2.756 175 I HA -0.040 4.131 4.170 0.000 0.000 0.262 175 I C 0.745 176.829 176.117 -0.056 0.000 1.225 175 I CA 1.169 62.431 61.300 -0.063 0.000 1.472 175 I CB 0.107 38.056 38.000 -0.084 0.000 1.094 175 I HN 0.229 nan 8.210 nan 0.000 0.454 176 D N 1.035 121.413 120.400 -0.036 0.000 2.349 176 D HA -0.057 4.583 4.640 0.000 0.000 0.215 176 D C 0.956 177.242 176.300 -0.024 0.000 1.016 176 D CA 0.485 54.467 54.000 -0.031 0.000 0.870 176 D CB -0.057 40.729 40.800 -0.023 0.000 0.917 176 D HN 0.511 nan 8.370 nan 0.000 0.524 177 D N 0.712 121.102 120.400 -0.017 0.000 2.349 177 D HA 0.095 4.735 4.640 0.000 0.000 0.215 177 D C 1.059 177.354 176.300 -0.008 0.000 1.016 177 D CA 0.133 54.127 54.000 -0.010 0.000 0.870 177 D CB 1.140 41.941 40.800 0.002 0.000 0.917 177 D HN 0.393 nan 8.370 nan 0.000 0.524 178 I N -2.780 117.779 120.570 -0.019 0.000 2.865 178 I HA 0.438 4.608 4.170 0.000 0.000 0.302 178 I C -1.158 174.933 176.117 -0.043 0.000 1.140 178 I CA -0.965 60.322 61.300 -0.021 0.000 1.021 178 I CB 2.953 40.944 38.000 -0.015 0.000 1.233 178 I HN -0.454 nan 8.210 nan 0.000 0.427 179 K N 3.400 123.781 120.400 -0.032 0.000 2.244 179 K HA 0.469 4.789 4.320 0.000 0.000 0.260 179 K C -0.664 175.919 176.600 -0.028 0.000 0.951 179 K CA -0.553 55.714 56.287 -0.033 0.000 0.826 179 K CB 1.639 34.130 32.500 -0.015 0.000 1.108 179 K HN 0.841 nan 8.250 nan 0.000 0.433 180 T N 1.759 116.287 114.554 -0.043 0.000 2.806 180 T HA 0.302 4.652 4.350 0.000 0.000 0.290 180 T C 1.012 175.796 174.700 0.139 0.000 0.966 180 T CA -0.815 61.298 62.100 0.023 0.000 1.060 180 T CB 0.602 69.360 68.868 -0.184 0.000 0.927 180 T HN 0.501 nan 8.240 nan 0.000 0.485 181 L N 2.082 123.416 121.223 0.186 0.000 2.515 181 L HA 0.473 4.813 4.340 0.000 0.000 0.223 181 L C 1.280 178.227 176.870 0.127 0.000 1.079 181 L CA -0.002 54.901 54.840 0.106 0.000 0.857 181 L CB -0.220 41.846 42.059 0.012 0.000 1.050 181 L HN 1.027 nan 8.230 nan 0.000 0.476 182 G N 0.192 109.130 108.800 0.230 0.000 2.340 182 G HA2 0.249 4.209 3.960 0.000 0.000 0.298 182 G HA3 0.249 4.209 3.960 0.000 0.000 0.298 182 G C -1.690 172.970 174.900 -0.399 0.000 1.498 182 G CA -0.798 44.288 45.100 -0.022 0.000 0.847 182 G HN -0.119 nan 8.290 nan 0.000 0.594 183 R N -0.089 119.879 120.500 -0.886 0.000 2.368 183 R HA 0.599 4.940 4.340 0.000 0.000 0.302 183 R C -0.034 175.974 176.300 -0.487 0.000 1.002 183 R CA -0.601 54.769 56.100 -1.216 0.000 0.929 183 R CB 1.683 31.130 30.300 -1.422 0.000 1.073 183 R HN 0.342 nan 8.270 nan 0.000 0.464 184 V N 5.488 125.206 119.914 -0.325 0.000 2.470 184 V HA -0.009 4.112 4.120 0.000 0.000 0.276 184 V C 1.181 177.265 176.094 -0.016 0.000 1.040 184 V CA 0.132 62.403 62.300 -0.049 0.000 1.008 184 V CB 1.289 33.161 31.823 0.083 0.000 0.990 184 V HN 0.769 nan 8.190 nan 0.000 0.477 185 V N 2.205 122.174 119.914 0.092 0.000 3.661 185 V HA 0.704 4.824 4.120 0.000 0.000 0.271 185 V C 0.670 176.886 176.094 0.203 0.000 1.315 185 V CA 0.869 63.244 62.300 0.125 0.000 1.072 185 V CB 0.134 32.049 31.823 0.153 0.000 0.830 185 V HN 0.920 nan 8.190 nan 0.000 0.443 186 G N -0.808 108.162 108.800 0.283 0.000 2.632 186 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 186 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 186 G C -1.932 173.176 174.900 0.347 0.000 1.465 186 G CA -0.185 45.069 45.100 0.255 0.000 0.824 186 G HN 0.415 nan 8.290 nan 0.000 0.509 187 V N 0.673 120.721 119.914 0.225 0.000 2.686 187 V HA 0.553 4.673 4.120 0.000 0.000 0.306 187 V C -1.297 174.897 176.094 0.168 0.000 1.065 187 V CA -0.836 61.542 62.300 0.131 0.000 0.894 187 V CB 1.772 33.531 31.823 -0.107 0.000 1.004 187 V HN 0.881 nan 8.190 nan 0.000 0.424 188 Y N 2.786 123.155 120.300 0.115 0.000 2.387 188 Y HA 0.771 5.321 4.550 0.001 0.000 0.336 188 Y C 0.059 175.951 175.900 -0.013 0.000 1.067 188 Y CA -0.011 58.160 58.100 0.118 0.000 1.114 188 Y CB 1.994 40.607 38.460 0.255 0.000 1.208 188 Y HN 0.634 nan 8.280 nan 0.000 0.458 189 S N 3.689 118.685 115.700 -1.173 0.000 2.546 189 S HA 0.241 4.711 4.470 0.000 0.000 0.272 189 S C -0.231 173.850 174.600 -0.864 0.000 1.140 189 S CA -0.597 57.145 58.200 -0.763 0.000 0.920 189 S CB 1.017 63.988 63.200 -0.383 0.000 1.083 189 S HN 0.887 nan 8.310 nan 0.000 0.476 190 E N 1.906 121.845 120.200 -0.436 0.000 2.389 190 E HA 0.128 4.478 4.350 0.000 0.000 0.199 190 E C 0.616 177.153 176.600 -0.104 0.000 0.978 190 E CA 0.192 56.484 56.400 -0.179 0.000 0.912 190 E CB 0.061 29.790 29.700 0.048 0.000 0.907 190 E HN 0.400 nan 8.360 nan 0.000 0.494 191 V N 1.409 121.260 119.914 -0.105 0.000 2.339 191 V HA 0.275 4.395 4.120 0.000 0.000 0.261 191 V C -0.029 176.022 176.094 -0.071 0.000 1.058 191 V CA -1.132 61.131 62.300 -0.062 0.000 0.897 191 V CB 0.327 32.129 31.823 -0.034 0.000 1.052 191 V HN -0.012 nan 8.190 nan 0.000 0.480 192 N N 0.000 118.665 118.700 -0.058 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 38.465 38.487 -0.036 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667