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_E 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 0.000 174.577 174.600 -0.039 0.000 1.055 83 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 83 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 84 D N 2.938 123.310 120.400 -0.047 0.000 2.494 84 D HA 0.629 5.262 4.640 -0.013 0.000 0.217 84 D C 0.141 176.402 176.300 -0.065 0.000 1.153 84 D CA 0.228 54.201 54.000 -0.046 0.000 0.954 84 D CB 0.868 41.645 40.800 -0.039 0.000 1.034 84 D HN 0.737 nan 8.370 nan 0.000 0.518 85 A N 3.985 126.771 122.820 -0.057 0.000 2.425 85 A HA 0.312 4.624 4.320 -0.013 0.000 0.249 85 A C 0.254 177.807 177.584 -0.052 0.000 1.084 85 A CA -0.156 51.840 52.037 -0.067 0.000 0.781 85 A CB 0.538 19.507 19.000 -0.052 0.000 1.019 85 A HN 0.554 nan 8.150 nan 0.000 0.490 86 K N 2.122 122.486 120.400 -0.060 0.000 2.507 86 K HA 0.426 4.739 4.320 -0.013 0.000 0.251 86 K C -0.904 175.692 176.600 -0.006 0.000 0.943 86 K CA -0.509 55.766 56.287 -0.021 0.000 0.794 86 K CB 1.220 33.722 32.500 0.002 0.000 1.188 86 K HN 0.824 nan 8.250 nan 0.000 0.428 87 R N 3.396 123.902 120.500 0.010 0.000 2.407 87 R HA 0.495 4.828 4.340 -0.013 0.000 0.303 87 R C -0.700 175.627 176.300 0.046 0.000 0.981 87 R CA -0.904 55.207 56.100 0.019 0.000 0.905 87 R CB 1.048 31.350 30.300 0.003 0.000 1.099 87 R HN 0.402 nan 8.270 nan 0.000 0.459 88 I N 1.195 121.806 120.570 0.069 0.000 2.608 88 I HA 0.130 4.292 4.170 -0.013 0.000 0.295 88 I C -0.158 175.997 176.117 0.064 0.000 1.049 88 I CA -0.626 60.733 61.300 0.098 0.000 1.063 88 I CB 2.210 40.325 38.000 0.191 0.000 1.248 88 I HN 0.472 nan 8.210 nan 0.000 0.424 89 E N 3.284 123.525 120.200 0.068 0.000 2.376 89 E HA 0.414 4.756 4.350 -0.013 0.000 0.266 89 E C 0.018 176.580 176.600 -0.062 0.000 1.009 89 E CA -0.124 56.258 56.400 -0.029 0.000 0.902 89 E CB 0.650 30.372 29.700 0.036 0.000 0.972 89 E HN 0.752 nan 8.360 nan 0.000 0.439 90 G N 2.279 110.915 108.800 -0.274 0.000 2.434 90 G HA2 0.598 4.550 3.960 -0.013 0.000 0.330 90 G HA3 0.598 4.550 3.960 -0.013 0.000 0.330 90 G C -1.042 173.527 174.900 -0.552 0.000 1.155 90 G CA -0.339 44.644 45.100 -0.195 0.000 0.917 90 G HN 0.345 nan 8.290 nan 0.000 0.493 91 F N -1.268 118.677 119.950 -0.009 0.000 2.789 91 F HA 0.679 5.203 4.527 -0.005 0.000 0.319 91 F C 0.218 176.017 175.800 -0.001 0.000 1.168 91 F CA -0.794 57.204 58.000 -0.004 0.000 0.934 91 F CB 2.140 41.137 39.000 -0.005 0.000 1.375 91 F HN 0.631 nan 8.300 nan 0.000 0.480 92 T N -0.004 114.682 114.554 0.221 0.000 2.900 92 T HA 0.732 5.075 4.350 -0.013 0.000 0.295 92 T C -1.801 172.966 174.700 0.111 0.000 1.044 92 T CA -0.664 61.513 62.100 0.128 0.000 0.995 92 T CB 2.022 70.939 68.868 0.082 0.000 1.072 92 T HN 0.610 nan 8.240 nan 0.000 0.473 93 L N 1.587 122.855 121.223 0.075 0.000 2.343 93 L HA 0.832 5.164 4.340 -0.013 0.000 0.278 93 L C -0.727 176.164 176.870 0.035 0.000 0.996 93 L CA 0.017 54.880 54.840 0.038 0.000 0.831 93 L CB 1.653 43.712 42.059 0.001 0.000 1.232 93 L HN 0.917 nan 8.230 nan 0.000 0.413 94 S N 2.976 118.694 115.700 0.029 0.000 2.543 94 S HA 0.441 4.904 4.470 -0.013 0.000 0.271 94 S C -0.563 174.048 174.600 0.019 0.000 1.148 94 S CA -0.490 57.726 58.200 0.026 0.000 0.914 94 S CB 1.173 64.392 63.200 0.032 0.000 1.096 94 S HN 0.729 nan 8.310 nan 0.000 0.471 95 E N 1.996 122.205 120.200 0.015 0.000 2.539 95 E HA -0.230 4.113 4.350 -0.013 0.000 0.253 95 E C -0.323 176.282 176.600 0.008 0.000 1.145 95 E CA 0.970 57.378 56.400 0.012 0.000 0.738 95 E CB -1.266 28.442 29.700 0.013 0.000 1.308 95 E HN 0.817 nan 8.360 nan 0.000 0.409 96 E N -2.270 117.933 120.200 0.005 0.000 3.286 96 E HA -0.244 4.099 4.350 -0.013 0.000 0.292 96 E C -0.097 176.503 176.600 0.000 0.000 0.928 96 E CA 1.117 57.516 56.400 -0.001 0.000 0.982 96 E CB -1.159 28.541 29.700 0.001 0.000 1.500 96 E HN 0.481 nan 8.360 nan 0.000 0.441 97 I N 1.165 121.739 120.570 0.008 0.000 2.441 97 I HA 0.344 4.507 4.170 -0.013 0.000 0.295 97 I C -0.121 176.009 176.117 0.021 0.000 0.994 97 I CA -1.151 60.157 61.300 0.013 0.000 1.144 97 I CB 1.304 39.315 38.000 0.019 0.000 1.314 97 I HN -0.061 nan 8.210 nan 0.000 0.445 98 L N 7.303 128.539 121.223 0.022 0.000 2.289 98 L HA 0.498 4.830 4.340 -0.013 0.000 0.285 98 L C -0.623 176.310 176.870 0.105 0.000 1.049 98 L CA 0.081 54.945 54.840 0.040 0.000 0.804 98 L CB 0.825 42.867 42.059 -0.029 0.000 1.195 98 L HN 0.526 nan 8.230 nan 0.000 0.428 99 K N 2.853 123.355 120.400 0.170 0.000 2.482 99 K HA 0.507 4.819 4.320 -0.013 0.000 0.251 99 K C -0.606 176.128 176.600 0.222 0.000 0.936 99 K CA -0.520 55.868 56.287 0.169 0.000 0.791 99 K CB 1.494 34.048 32.500 0.090 0.000 1.213 99 K HN 0.820 nan 8.250 nan 0.000 0.428 100 S N 2.205 117.994 115.700 0.149 0.000 2.573 100 S HA 0.174 4.636 4.470 -0.013 0.000 0.277 100 S C -0.074 174.430 174.600 -0.160 0.000 1.346 100 S CA -0.106 58.004 58.200 -0.151 0.000 1.034 100 S CB 1.036 64.132 63.200 -0.172 0.000 0.879 100 S HN 0.719 nan 8.310 nan 0.000 0.528 101 D N -0.136 120.092 120.400 -0.286 0.000 2.838 101 D HA 0.343 4.975 4.640 -0.013 0.000 0.334 101 D C -1.201 174.997 176.300 -0.170 0.000 1.315 101 D CA -0.746 53.159 54.000 -0.158 0.000 0.917 101 D CB 0.978 41.725 40.800 -0.087 0.000 1.435 101 D HN 0.501 nan 8.370 nan 0.000 0.517 102 K N 0.559 120.899 120.400 -0.101 0.000 2.494 102 K HA 0.107 4.420 4.320 -0.013 0.000 0.273 102 K C 0.316 176.858 176.600 -0.097 0.000 0.970 102 K CA 0.385 56.622 56.287 -0.083 0.000 0.963 102 K CB 0.202 32.674 32.500 -0.047 0.000 0.913 102 K HN 0.185 nan 8.250 nan 0.000 0.502 103 Q N 0.725 120.477 119.800 -0.079 0.000 2.417 103 Q HA 0.265 4.597 4.340 -0.013 0.000 0.241 103 Q C -0.835 175.149 176.000 -0.027 0.000 1.008 103 Q CA -0.398 55.368 55.803 -0.061 0.000 0.901 103 Q CB 0.675 29.386 28.738 -0.044 0.000 1.259 103 Q HN 0.290 nan 8.270 nan 0.000 0.489 104 L N 0.571 121.797 121.223 0.006 0.000 2.346 104 L HA 0.396 4.729 4.340 -0.013 0.000 0.276 104 L C -0.904 175.986 176.870 0.033 0.000 1.006 104 L CA 0.042 54.901 54.840 0.033 0.000 0.817 104 L CB 2.168 44.278 42.059 0.084 0.000 1.272 104 L HN 0.467 nan 8.230 nan 0.000 0.421 105 S N 3.330 119.030 115.700 -0.001 0.000 2.429 105 S HA 0.794 5.256 4.470 -0.013 0.000 0.302 105 S C -0.679 173.866 174.600 -0.092 0.000 1.115 105 S CA -0.405 57.774 58.200 -0.035 0.000 1.095 105 S CB 0.721 63.892 63.200 -0.048 0.000 0.987 105 S HN 0.499 nan 8.310 nan 0.000 0.474 106 V N 3.561 123.391 119.914 -0.140 0.000 3.164 106 V HA 0.569 4.681 4.120 -0.013 0.000 0.313 106 V C -0.723 175.123 176.094 -0.413 0.000 1.188 106 V CA -0.905 61.158 62.300 -0.395 0.000 1.058 106 V CB 2.230 33.823 31.823 -0.382 0.000 1.110 106 V HN 0.884 nan 8.190 nan 0.000 0.453 107 D N 0.346 120.327 120.400 -0.699 0.000 2.192 107 D HA 0.471 5.104 4.640 -0.013 0.000 0.246 107 D C 0.669 176.769 176.300 -0.333 0.000 1.042 107 D CA 0.130 53.877 54.000 -0.422 0.000 0.847 107 D CB 2.421 42.990 40.800 -0.385 0.000 1.186 107 D HN 0.597 nan 8.370 nan 0.000 0.461 108 A N 3.485 126.235 122.820 -0.118 0.000 2.076 108 A HA -0.206 4.107 4.320 -0.013 0.000 0.220 108 A C 1.789 179.366 177.584 -0.011 0.000 1.160 108 A CA 1.370 53.415 52.037 0.013 0.000 0.653 108 A CB -0.371 18.654 19.000 0.042 0.000 0.801 108 A HN 0.737 nan 8.150 nan 0.000 0.455 109 Q N -1.583 118.178 119.800 -0.064 0.000 2.439 109 Q HA -0.041 4.292 4.340 -0.013 0.000 0.211 109 Q C 1.359 177.345 176.000 -0.023 0.000 0.978 109 Q CA 0.749 56.537 55.803 -0.025 0.000 0.897 109 Q CB -0.314 28.415 28.738 -0.014 0.000 0.956 109 Q HN 0.855 nan 8.270 nan 0.000 0.483 110 F N -0.667 118.999 119.950 -0.474 0.000 2.325 110 F HA -0.068 4.451 4.527 -0.014 0.000 0.299 110 F C 0.197 175.456 175.800 -0.902 0.000 1.090 110 F CA 0.004 57.501 58.000 -0.838 0.000 1.392 110 F CB 0.471 38.587 39.000 -1.474 0.000 1.053 110 F HN -0.038 nan 8.300 nan 0.000 0.521 111 F N -0.423 119.583 119.950 0.093 0.000 2.449 111 F HA 0.187 4.707 4.527 -0.012 0.000 0.342 111 F C 1.258 177.069 175.800 0.018 0.000 1.127 111 F CA -0.840 57.179 58.000 0.033 0.000 0.975 111 F CB 1.196 40.214 39.000 0.029 0.000 1.146 111 F HN -0.243 nan 8.300 nan 0.000 0.444 112 T N -0.830 113.823 114.554 0.164 0.000 2.737 112 T HA -0.038 4.304 4.350 -0.013 0.000 0.265 112 T C 0.740 175.503 174.700 0.104 0.000 1.038 112 T CA 0.797 62.955 62.100 0.095 0.000 1.144 112 T CB -0.130 68.773 68.868 0.060 0.000 0.866 112 T HN 0.223 nan 8.240 nan 0.000 0.434 113 K N 2.750 123.219 120.400 0.114 0.000 2.174 113 K HA 0.480 4.792 4.320 -0.013 0.000 0.275 113 K C -2.832 173.818 176.600 0.083 0.000 1.015 113 K CA -2.462 53.870 56.287 0.076 0.000 0.933 113 K CB 0.602 33.130 32.500 0.046 0.000 1.025 113 K HN 0.180 nan 8.250 nan 0.000 0.463 114 P HA -0.017 nan 4.420 nan 0.000 0.267 114 P C -1.025 176.248 177.300 -0.044 0.000 1.205 114 P CA -0.350 62.769 63.100 0.032 0.000 0.765 114 P CB 0.394 32.107 31.700 0.022 0.000 0.828 115 L N 4.437 125.587 121.223 -0.121 0.000 2.353 115 L HA 0.233 4.565 4.340 -0.013 0.000 0.269 115 L C 1.287 178.068 176.870 -0.148 0.000 1.085 115 L CA 0.297 54.969 54.840 -0.279 0.000 0.938 115 L CB -0.262 41.311 42.059 -0.810 0.000 1.312 115 L HN 0.447 nan 8.230 nan 0.000 0.429 116 T N -0.085 114.420 114.554 -0.082 0.000 2.706 116 T HA 0.040 4.382 4.350 -0.013 0.000 0.255 116 T C 0.553 175.234 174.700 -0.031 0.000 1.048 116 T CA 0.511 62.588 62.100 -0.039 0.000 1.153 116 T CB -0.178 68.678 68.868 -0.019 0.000 0.865 116 T HN 0.401 nan 8.240 nan 0.000 0.414 117 D N 1.975 122.357 120.400 -0.030 0.000 2.479 117 D HA 0.602 5.234 4.640 -0.013 0.000 0.218 117 D C -0.035 176.253 176.300 -0.019 0.000 1.131 117 D CA -0.044 53.951 54.000 -0.009 0.000 0.916 117 D CB 0.505 41.307 40.800 0.004 0.000 1.022 117 D HN 0.623 nan 8.370 nan 0.000 0.515 118 G N 1.478 110.273 108.800 -0.008 0.000 2.568 118 G HA2 0.717 4.670 3.960 -0.013 0.000 0.313 118 G HA3 0.717 4.670 3.960 -0.013 0.000 0.313 118 G C -0.543 174.409 174.900 0.088 0.000 1.227 118 G CA -0.676 44.422 45.100 -0.004 0.000 0.979 118 G HN 0.308 nan 8.290 nan 0.000 0.486 119 M N 0.247 119.903 119.600 0.093 0.000 2.530 119 M HA 0.623 5.095 4.480 -0.013 0.000 0.307 119 M C -0.422 175.959 176.300 0.136 0.000 1.161 119 M CA -0.829 54.581 55.300 0.182 0.000 0.903 119 M CB 2.859 35.470 32.600 0.018 0.000 1.711 119 M HN 0.566 nan 8.290 nan 0.000 0.451 120 A N 3.501 126.422 122.820 0.168 0.000 2.293 120 A HA 0.770 5.082 4.320 -0.013 0.000 0.312 120 A C -0.844 176.763 177.584 0.038 0.000 1.309 120 A CA -0.555 51.435 52.037 -0.077 0.000 0.839 120 A CB 0.156 19.131 19.000 -0.041 0.000 1.155 120 A HN 0.851 nan 8.150 nan 0.000 0.501 121 I N 2.065 122.623 120.570 -0.020 0.000 2.330 121 I HA 0.369 4.531 4.170 -0.013 0.000 0.289 121 I C 0.386 176.564 176.117 0.103 0.000 1.001 121 I CA -0.720 60.636 61.300 0.094 0.000 1.193 121 I CB 1.535 39.569 38.000 0.056 0.000 1.345 121 I HN 0.633 nan 8.210 nan 0.000 0.461 122 R N 4.307 124.869 120.500 0.103 0.000 2.248 122 R HA 0.429 4.761 4.340 -0.013 0.000 0.328 122 R C -0.762 175.620 176.300 0.136 0.000 1.067 122 R CA 0.227 56.387 56.100 0.100 0.000 0.924 122 R CB 0.725 31.070 30.300 0.075 0.000 1.013 122 R HN 0.622 nan 8.270 nan 0.000 0.454 123 S N 3.468 119.284 115.700 0.193 0.000 2.668 123 S HA 0.176 4.639 4.470 -0.013 0.000 0.277 123 S C -1.393 173.323 174.600 0.193 0.000 1.170 123 S CA -0.703 57.608 58.200 0.185 0.000 0.994 123 S CB 0.491 63.795 63.200 0.173 0.000 1.051 123 S HN 0.807 nan 8.310 nan 0.000 0.484 124 E N 2.546 122.815 120.200 0.115 0.000 2.230 124 E HA -0.232 4.111 4.350 -0.013 0.000 0.206 124 E C 0.805 177.449 176.600 0.074 0.000 1.309 124 E CA 0.531 56.984 56.400 0.089 0.000 0.697 124 E CB -1.996 27.760 29.700 0.093 0.000 1.146 124 E HN 1.440 nan 8.360 nan 0.000 0.363 125 G N 0.262 109.099 108.800 0.062 0.000 2.168 125 G HA2 -0.378 3.574 3.960 -0.013 0.000 0.257 125 G HA3 -0.378 3.574 3.960 -0.013 0.000 0.257 125 G C 0.116 175.026 174.900 0.018 0.000 0.997 125 G CA 1.223 46.348 45.100 0.041 0.000 0.708 125 G HN 0.394 nan 8.290 nan 0.000 0.520 126 K N -1.044 119.369 120.400 0.023 0.000 2.480 126 K HA 0.760 5.073 4.320 -0.013 0.000 0.258 126 K C -0.605 175.950 176.600 -0.074 0.000 0.990 126 K CA -1.037 55.199 56.287 -0.086 0.000 0.857 126 K CB 2.059 34.409 32.500 -0.249 0.000 1.384 126 K HN 0.093 nan 8.250 nan 0.000 0.446 127 I N 2.276 122.763 120.570 -0.137 0.000 2.418 127 I HA 0.292 4.455 4.170 -0.013 0.000 0.287 127 I C -1.221 174.642 176.117 -0.423 0.000 1.008 127 I CA -0.790 60.406 61.300 -0.172 0.000 1.104 127 I CB 0.994 38.957 38.000 -0.061 0.000 1.264 127 I HN 0.436 nan 8.210 nan 0.000 0.438 128 Y N 5.483 125.638 120.300 -0.241 0.000 2.323 128 Y HA 0.459 5.005 4.550 -0.006 0.000 0.331 128 Y C -0.413 175.251 175.900 -0.394 0.000 1.092 128 Y CA -0.372 57.629 58.100 -0.166 0.000 1.150 128 Y CB 1.091 39.503 38.460 -0.081 0.000 1.200 128 Y HN 0.307 nan 8.280 nan 0.000 0.472 129 F N 2.500 122.591 119.950 0.235 0.000 2.388 129 F HA 0.522 5.042 4.527 -0.012 0.000 0.358 129 F C -0.349 175.508 175.800 0.094 0.000 1.122 129 F CA -0.957 57.173 58.000 0.217 0.000 1.056 129 F CB 0.939 40.181 39.000 0.403 0.000 1.155 129 F HN 0.079 nan 8.300 nan 0.000 0.461 130 V N 2.576 122.549 119.914 0.098 0.000 2.513 130 V HA 0.287 4.399 4.120 -0.013 0.000 0.299 130 V C -0.739 175.309 176.094 -0.076 0.000 1.035 130 V CA -0.725 61.559 62.300 -0.027 0.000 0.889 130 V CB 1.965 33.745 31.823 -0.072 0.000 0.988 130 V HN 0.556 nan 8.190 nan 0.000 0.440 131 D N 3.469 123.785 120.400 -0.140 0.000 2.412 131 D HA 0.280 4.912 4.640 -0.013 0.000 0.224 131 D C 0.893 177.131 176.300 -0.104 0.000 1.093 131 D CA -0.330 53.590 54.000 -0.133 0.000 0.850 131 D CB 1.313 42.022 40.800 -0.152 0.000 1.046 131 D HN 0.441 nan 8.370 nan 0.000 0.507 132 K N 1.880 122.247 120.400 -0.055 0.000 2.283 132 K HA -0.084 4.228 4.320 -0.013 0.000 0.202 132 K C 1.347 177.960 176.600 0.021 0.000 1.048 132 K CA 0.837 57.116 56.287 -0.014 0.000 0.948 132 K CB 0.367 32.863 32.500 -0.006 0.000 0.742 132 K HN 0.522 nan 8.250 nan 0.000 0.458 133 Q N 0.137 119.940 119.800 0.006 0.000 2.398 133 Q HA 0.123 4.456 4.340 -0.013 0.000 0.204 133 Q C 0.649 176.686 176.000 0.062 0.000 0.932 133 Q CA 0.094 55.915 55.803 0.030 0.000 0.916 133 Q CB 0.055 28.800 28.738 0.012 0.000 1.024 133 Q HN 0.163 nan 8.270 nan 0.000 0.504 134 A N 2.438 125.292 122.820 0.056 0.000 2.609 134 A HA 0.117 4.429 4.320 -0.013 0.000 0.232 134 A C 0.492 178.236 177.584 0.267 0.000 1.041 134 A CA 0.257 52.365 52.037 0.118 0.000 0.753 134 A CB 0.125 19.122 19.000 -0.005 0.000 0.966 134 A HN 0.329 nan 8.150 nan 0.000 0.510 135 S N 2.505 118.349 115.700 0.241 0.000 2.578 135 S HA 0.555 5.017 4.470 -0.013 0.000 0.283 135 S C 0.078 174.835 174.600 0.261 0.000 1.195 135 S CA -0.918 57.398 58.200 0.193 0.000 1.050 135 S CB 1.011 64.275 63.200 0.107 0.000 1.012 135 S HN 0.729 nan 8.310 nan 0.000 0.511 136 L N 3.218 124.474 121.223 0.056 0.000 2.628 136 L HA 0.172 4.505 4.340 -0.013 0.000 0.274 136 L C 0.057 176.931 176.870 0.008 0.000 1.209 136 L CA 0.515 55.258 54.840 -0.162 0.000 0.930 136 L CB -0.079 41.822 42.059 -0.264 0.000 1.183 136 L HN 1.116 nan 8.230 nan 0.000 0.492 137 S N 1.838 117.604 115.700 0.109 0.000 2.547 137 S HA 0.325 4.787 4.470 -0.013 0.000 0.270 137 S C -1.248 173.482 174.600 0.216 0.000 1.150 137 S CA -1.266 57.026 58.200 0.155 0.000 0.850 137 S CB 1.573 64.897 63.200 0.205 0.000 1.118 137 S HN 0.482 nan 8.310 nan 0.000 0.461 138 D N 0.838 121.321 120.400 0.138 0.000 2.525 138 D HA 0.539 5.171 4.640 -0.013 0.000 0.235 138 D C 0.777 177.235 176.300 0.263 0.000 1.137 138 D CA 1.970 56.061 54.000 0.151 0.000 0.868 138 D CB 0.518 41.370 40.800 0.087 0.000 1.180 138 D HN 1.095 nan 8.370 nan 0.000 0.465 139 G N 0.141 109.135 108.800 0.323 0.000 2.343 139 G HA2 0.257 4.210 3.960 -0.013 0.000 0.289 139 G HA3 0.257 4.210 3.960 -0.013 0.000 0.289 139 G C -1.850 173.253 174.900 0.338 0.000 1.295 139 G CA -1.042 44.233 45.100 0.291 0.000 0.869 139 G HN 0.402 nan 8.290 nan 0.000 0.522 140 L N 0.292 121.580 121.223 0.108 0.000 2.265 140 L HA 0.801 5.134 4.340 -0.013 0.000 0.288 140 L C -1.107 175.674 176.870 -0.149 0.000 1.058 140 L CA -0.593 54.284 54.840 0.062 0.000 0.809 140 L CB 0.249 42.324 42.059 0.027 0.000 1.179 140 L HN 0.510 nan 8.230 nan 0.000 0.429 141 W N 4.759 126.045 121.300 -0.024 0.000 2.781 141 W HA 0.528 5.190 4.660 0.003 0.000 0.345 141 W C -0.961 175.515 176.519 -0.071 0.000 1.085 141 W CA -0.766 56.558 57.345 -0.035 0.000 1.198 141 W CB 1.496 30.938 29.460 -0.031 0.000 1.423 141 W HN 0.234 nan 8.180 nan 0.000 0.532 142 L N 4.627 125.918 121.223 0.113 0.000 2.257 142 L HA 0.682 5.014 4.340 -0.013 0.000 0.290 142 L C -0.321 176.613 176.870 0.107 0.000 1.044 142 L CA -0.612 54.239 54.840 0.019 0.000 0.810 142 L CB -0.037 41.987 42.059 -0.060 0.000 1.193 142 L HN 0.286 nan 8.230 nan 0.000 0.425 143 V N 1.354 121.305 119.914 0.063 0.000 3.126 143 V HA 0.758 4.870 4.120 -0.013 0.000 0.314 143 V C -1.227 174.878 176.094 0.019 0.000 1.138 143 V CA -0.732 61.604 62.300 0.060 0.000 1.034 143 V CB 2.087 33.946 31.823 0.061 0.000 1.075 143 V HN 0.729 nan 8.190 nan 0.000 0.442 144 D N 1.220 121.631 120.400 0.017 0.000 2.473 144 D HA 0.504 5.136 4.640 -0.013 0.000 0.253 144 D C -0.978 175.329 176.300 0.010 0.000 1.233 144 D CA -0.230 53.773 54.000 0.006 0.000 0.908 144 D CB 1.019 41.817 40.800 -0.003 0.000 1.170 144 D HN 0.676 nan 8.370 nan 0.000 0.558 145 I N 3.561 124.141 120.570 0.017 0.000 2.359 145 I HA 0.186 4.348 4.170 -0.013 0.000 0.284 145 I C 0.336 176.450 176.117 -0.005 0.000 1.018 145 I CA -0.538 60.772 61.300 0.015 0.000 1.173 145 I CB 0.955 38.983 38.000 0.047 0.000 1.326 145 I HN 0.372 nan 8.210 nan 0.000 0.462 146 E N 4.693 124.885 120.200 -0.014 0.000 2.228 146 E HA -0.297 4.046 4.350 -0.013 0.000 0.213 146 E C 1.098 177.690 176.600 -0.015 0.000 1.282 146 E CA 0.433 56.821 56.400 -0.020 0.000 0.707 146 E CB -1.613 28.067 29.700 -0.034 0.000 1.150 146 E HN 1.213 nan 8.360 nan 0.000 0.362 147 G N -0.705 108.089 108.800 -0.009 0.000 2.363 147 G HA2 -0.369 3.583 3.960 -0.013 0.000 0.238 147 G HA3 -0.369 3.583 3.960 -0.013 0.000 0.238 147 G C 0.506 175.403 174.900 -0.005 0.000 1.062 147 G CA 0.232 45.328 45.100 -0.007 0.000 0.629 147 G HN 1.235 nan 8.290 nan 0.000 0.514 148 A N 1.388 124.206 122.820 -0.004 0.000 2.440 148 A HA 0.612 4.925 4.320 -0.013 0.000 0.251 148 A C 0.267 177.851 177.584 -0.001 0.000 1.089 148 A CA 0.154 52.190 52.037 -0.001 0.000 0.779 148 A CB 0.223 19.225 19.000 0.003 0.000 1.022 148 A HN 0.634 nan 8.150 nan 0.000 0.492 149 I N 2.425 122.991 120.570 -0.008 0.000 2.377 149 I HA 0.546 4.709 4.170 -0.013 0.000 0.293 149 I C 0.525 176.626 176.117 -0.028 0.000 0.987 149 I CA 0.160 61.448 61.300 -0.020 0.000 1.185 149 I CB 0.929 38.909 38.000 -0.034 0.000 1.341 149 I HN 0.857 nan 8.210 nan 0.000 0.455 150 S N 6.136 121.815 115.700 -0.035 0.000 2.672 150 S HA 0.689 5.151 4.470 -0.013 0.000 0.271 150 S C -0.964 173.586 174.600 -0.083 0.000 1.171 150 S CA -0.884 57.282 58.200 -0.057 0.000 0.817 150 S CB 1.849 65.034 63.200 -0.026 0.000 1.150 150 S HN 0.341 nan 8.310 nan 0.000 0.478 151 I N 1.638 122.129 120.570 -0.132 0.000 2.355 151 I HA 0.559 4.721 4.170 -0.013 0.000 0.288 151 I C -0.304 175.765 176.117 -0.080 0.000 0.999 151 I CA -0.621 60.582 61.300 -0.162 0.000 1.163 151 I CB 1.193 38.958 38.000 -0.393 0.000 1.316 151 I HN 0.411 nan 8.210 nan 0.000 0.454 152 R N 3.643 124.138 120.500 -0.008 0.000 2.837 152 R HA 0.396 4.729 4.340 -0.013 0.000 0.271 152 R C -0.807 175.528 176.300 0.058 0.000 0.993 152 R CA -1.101 54.995 56.100 -0.007 0.000 0.931 152 R CB 2.101 32.375 30.300 -0.044 0.000 1.206 152 R HN 0.502 nan 8.270 nan 0.000 0.474 153 E N 2.223 122.438 120.200 0.024 0.000 2.089 153 E HA 0.269 4.611 4.350 -0.013 0.000 0.284 153 E C -0.874 175.758 176.600 0.053 0.000 1.023 153 E CA -0.186 56.260 56.400 0.076 0.000 0.819 153 E CB 0.354 30.086 29.700 0.053 0.000 1.076 153 E HN 0.380 nan 8.360 nan 0.000 0.396 154 L N 4.150 125.440 121.223 0.111 0.000 2.322 154 L HA 0.541 4.873 4.340 -0.013 0.000 0.279 154 L C -0.295 176.595 176.870 0.033 0.000 1.036 154 L CA -0.785 54.061 54.840 0.010 0.000 0.807 154 L CB 1.958 43.938 42.059 -0.132 0.000 1.226 154 L HN 0.568 nan 8.230 nan 0.000 0.433 155 T N 1.903 116.473 114.554 0.027 0.000 2.937 155 T HA 0.268 4.610 4.350 -0.013 0.000 0.297 155 T C -0.431 174.277 174.700 0.014 0.000 0.991 155 T CA -0.847 61.275 62.100 0.037 0.000 0.990 155 T CB 1.488 70.393 68.868 0.063 0.000 0.991 155 T HN 0.384 nan 8.240 nan 0.000 0.440 156 K N 3.005 123.399 120.400 -0.010 0.000 2.412 156 K HA 0.424 4.736 4.320 -0.013 0.000 0.281 156 K C -0.480 176.117 176.600 -0.005 0.000 1.027 156 K CA -0.118 56.158 56.287 -0.019 0.000 0.989 156 K CB 0.586 33.069 32.500 -0.028 0.000 0.935 156 K HN 0.438 nan 8.250 nan 0.000 0.475 157 L N 4.709 125.932 121.223 -0.001 0.000 2.341 157 L HA 0.458 4.791 4.340 -0.013 0.000 0.267 157 L C -2.031 174.838 176.870 -0.001 0.000 1.009 157 L CA -2.536 52.306 54.840 0.003 0.000 0.819 157 L CB 1.860 43.930 42.059 0.018 0.000 1.323 157 L HN 0.519 nan 8.230 nan 0.000 0.425 158 P HA 0.033 nan 4.420 nan 0.000 0.265 158 P C 0.437 177.736 177.300 -0.001 0.000 1.193 158 P CA 0.519 63.618 63.100 -0.003 0.000 0.765 158 P CB 0.823 32.521 31.700 -0.003 0.000 0.823 159 G N 3.267 112.065 108.800 -0.004 0.000 2.164 159 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.212 159 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.212 159 G C 0.210 175.107 174.900 -0.006 0.000 1.031 159 G CA -0.344 44.754 45.100 -0.003 0.000 0.730 159 G HN 0.596 nan 8.290 nan 0.000 0.501 160 R N -1.515 118.978 120.500 -0.011 0.000 3.251 160 R HA -0.182 4.151 4.340 -0.013 0.000 0.249 160 R C 0.435 176.726 176.300 -0.014 0.000 0.949 160 R CA 1.738 57.827 56.100 -0.018 0.000 0.645 160 R CB -2.297 27.992 30.300 -0.018 0.000 1.065 160 R HN 0.787 nan 8.270 nan 0.000 0.452 161 K N 0.025 120.421 120.400 -0.007 0.000 2.306 161 K HA 0.746 5.059 4.320 -0.013 0.000 0.236 161 K C 0.116 176.718 176.600 0.003 0.000 1.013 161 K CA -0.964 55.326 56.287 0.005 0.000 0.857 161 K CB 1.658 34.170 32.500 0.019 0.000 1.214 161 K HN -0.012 nan 8.250 nan 0.000 0.449 162 L N 0.706 121.941 121.223 0.019 0.000 2.409 162 L HA 0.353 4.685 4.340 -0.013 0.000 0.262 162 L C -0.703 176.194 176.870 0.045 0.000 0.992 162 L CA -0.904 53.942 54.840 0.010 0.000 0.817 162 L CB 2.094 44.134 42.059 -0.032 0.000 1.350 162 L HN 0.621 nan 8.230 nan 0.000 0.411 163 H N 2.351 121.385 119.070 -0.061 0.000 2.459 163 H HA 0.544 5.096 4.556 -0.006 0.000 0.332 163 H C -1.656 173.575 175.328 -0.162 0.000 1.094 163 H CA -0.527 55.468 56.048 -0.088 0.000 1.224 163 H CB 2.037 31.759 29.762 -0.066 0.000 1.449 163 H HN 0.263 nan 8.280 nan 0.000 0.484 164 V N 4.779 124.266 119.914 -0.710 0.000 2.376 164 V HA 0.516 4.628 4.120 -0.013 0.000 0.287 164 V C -0.037 175.582 176.094 -0.791 0.000 1.015 164 V CA -0.506 61.376 62.300 -0.695 0.000 0.834 164 V CB 0.774 32.029 31.823 -0.947 0.000 1.001 164 V HN 0.895 nan 8.190 nan 0.000 0.428 165 A N 3.241 125.817 122.820 -0.406 0.000 2.350 165 A HA 0.985 5.298 4.320 -0.013 0.000 0.318 165 A C 0.940 178.429 177.584 -0.158 0.000 1.132 165 A CA 0.165 52.047 52.037 -0.259 0.000 0.811 165 A CB 1.785 20.747 19.000 -0.064 0.000 1.313 165 A HN 1.679 nan 8.150 nan 0.000 0.454 166 G N -0.781 107.959 108.800 -0.100 0.000 2.796 166 G HA2 0.178 4.130 3.960 -0.013 0.000 0.198 166 G HA3 0.178 4.130 3.960 -0.013 0.000 0.198 166 G C 0.855 175.730 174.900 -0.042 0.000 1.062 166 G CA 0.362 45.428 45.100 -0.056 0.000 0.752 166 G HN 1.839 nan 8.290 nan 0.000 0.487 167 G N -0.007 108.761 108.800 -0.054 0.000 2.563 167 G HA2 0.482 4.434 3.960 -0.013 0.000 0.283 167 G HA3 0.482 4.434 3.960 -0.013 0.000 0.283 167 G C 0.934 175.836 174.900 0.003 0.000 1.309 167 G CA 0.461 45.557 45.100 -0.006 0.000 1.022 167 G HN 0.275 nan 8.290 nan 0.000 0.501 168 K N -1.415 118.999 120.400 0.024 0.000 2.152 168 K HA -0.071 4.242 4.320 -0.013 0.000 0.206 168 K C 0.849 177.466 176.600 0.028 0.000 1.048 168 K CA 1.178 57.480 56.287 0.024 0.000 0.933 168 K CB -0.200 32.317 32.500 0.028 0.000 0.721 168 K HN 0.343 nan 8.250 nan 0.000 0.447 169 V N 0.815 120.755 119.914 0.045 0.000 2.524 169 V HA 0.354 4.466 4.120 -0.013 0.000 0.297 169 V C -2.798 173.322 176.094 0.043 0.000 1.035 169 V CA -2.199 60.133 62.300 0.053 0.000 0.867 169 V CB 2.073 33.941 31.823 0.075 0.000 1.004 169 V HN -0.060 nan 8.190 nan 0.000 0.426 170 P HA 0.481 nan 4.420 nan 0.000 0.272 170 P C -0.975 176.241 177.300 -0.141 0.000 1.240 170 P CA 0.201 63.142 63.100 -0.265 0.000 0.791 170 P CB 0.740 32.311 31.700 -0.215 0.000 0.978 171 F N -2.682 117.123 119.950 -0.241 0.000 2.831 171 F HA 0.651 5.156 4.527 -0.037 0.000 0.318 171 F C -0.907 174.795 175.800 -0.164 0.000 1.174 171 F CA -1.232 56.682 58.000 -0.142 0.000 0.918 171 F CB 0.951 39.900 39.000 -0.086 0.000 1.364 171 F HN 0.221 nan 8.300 nan 0.000 0.475 172 E N 0.079 120.469 120.200 0.317 0.000 2.320 172 E HA 0.771 5.113 4.350 -0.013 0.000 0.264 172 E C -1.313 175.437 176.600 0.250 0.000 0.923 172 E CA -0.841 55.685 56.400 0.209 0.000 0.796 172 E CB 2.588 32.377 29.700 0.148 0.000 1.262 172 E HN 1.012 nan 8.360 nan 0.000 0.428 173 C N -1.644 117.748 119.300 0.154 0.000 3.165 173 C HA 0.704 5.156 4.460 -0.013 0.000 0.345 173 C C 0.318 175.339 174.990 0.052 0.000 1.367 173 C CA -1.012 58.063 59.018 0.096 0.000 1.205 173 C CB -0.145 27.664 27.740 0.115 0.000 1.447 173 C HN 0.864 nan 8.230 nan 0.000 0.451 174 G N -0.224 108.590 108.800 0.023 0.000 2.476 174 G HA2 0.491 4.443 3.960 -0.013 0.000 0.269 174 G HA3 0.491 4.443 3.960 -0.013 0.000 0.269 174 G C 0.610 175.506 174.900 -0.008 0.000 1.195 174 G CA -0.156 44.947 45.100 0.004 0.000 0.843 174 G HN 1.433 nan 8.290 nan 0.000 0.545 175 I N -0.213 120.341 120.570 -0.026 0.000 2.567 175 I HA -0.117 4.045 4.170 -0.013 0.000 0.257 175 I C 1.057 177.145 176.117 -0.047 0.000 1.184 175 I CA 1.238 62.507 61.300 -0.052 0.000 1.451 175 I CB 0.130 38.089 38.000 -0.069 0.000 1.089 175 I HN 0.389 nan 8.210 nan 0.000 0.441 176 D N 0.851 121.232 120.400 -0.032 0.000 2.349 176 D HA -0.068 4.564 4.640 -0.013 0.000 0.224 176 D C 0.738 177.024 176.300 -0.023 0.000 1.029 176 D CA 0.493 54.477 54.000 -0.028 0.000 0.879 176 D CB 0.138 40.924 40.800 -0.023 0.000 0.906 176 D HN 0.451 nan 8.370 nan 0.000 0.528 177 D N 0.148 120.538 120.400 -0.018 0.000 2.339 177 D HA 0.183 4.816 4.640 -0.013 0.000 0.217 177 D C 0.443 176.738 176.300 -0.009 0.000 1.050 177 D CA 0.086 54.077 54.000 -0.015 0.000 0.856 177 D CB 1.390 42.182 40.800 -0.013 0.000 0.922 177 D HN 0.233 nan 8.370 nan 0.000 0.518 178 I N 0.019 120.581 120.570 -0.013 0.000 2.769 178 I HA 0.233 4.396 4.170 -0.013 0.000 0.298 178 I C -0.991 175.109 176.117 -0.028 0.000 1.128 178 I CA -0.922 60.372 61.300 -0.010 0.000 1.031 178 I CB 2.546 40.545 38.000 -0.001 0.000 1.235 178 I HN -0.428 nan 8.210 nan 0.000 0.423 179 K N 4.035 124.425 120.400 -0.017 0.000 2.307 179 K HA 0.474 4.787 4.320 -0.013 0.000 0.263 179 K C -0.807 175.791 176.600 -0.003 0.000 0.973 179 K CA -0.481 55.796 56.287 -0.016 0.000 0.846 179 K CB 1.254 33.750 32.500 -0.006 0.000 1.100 179 K HN 0.635 nan 8.250 nan 0.000 0.438 180 T N 1.960 116.509 114.554 -0.009 0.000 2.767 180 T HA 0.288 4.630 4.350 -0.013 0.000 0.288 180 T C 0.663 175.447 174.700 0.141 0.000 0.963 180 T CA -0.775 61.365 62.100 0.067 0.000 1.019 180 T CB 0.905 69.727 68.868 -0.076 0.000 0.923 180 T HN 0.422 nan 8.240 nan 0.000 0.468 181 L N 2.579 123.900 121.223 0.164 0.000 2.463 181 L HA 0.577 4.909 4.340 -0.013 0.000 0.219 181 L C 1.400 178.333 176.870 0.105 0.000 1.088 181 L CA 0.627 55.519 54.840 0.088 0.000 0.849 181 L CB -0.361 41.696 42.059 -0.003 0.000 1.012 181 L HN 1.164 nan 8.230 nan 0.000 0.468 182 G N -0.837 108.083 108.800 0.199 0.000 2.340 182 G HA2 0.285 4.237 3.960 -0.013 0.000 0.298 182 G HA3 0.285 4.237 3.960 -0.013 0.000 0.298 182 G C -1.639 172.963 174.900 -0.496 0.000 1.498 182 G CA -0.971 44.116 45.100 -0.021 0.000 0.847 182 G HN -0.097 nan 8.290 nan 0.000 0.594 183 R N 0.258 120.191 120.500 -0.946 0.000 2.368 183 R HA 0.625 4.958 4.340 -0.013 0.000 0.302 183 R C -0.184 175.775 176.300 -0.567 0.000 1.002 183 R CA -0.583 54.705 56.100 -1.353 0.000 0.929 183 R CB 1.503 30.941 30.300 -1.437 0.000 1.073 183 R HN 0.354 nan 8.270 nan 0.000 0.464 184 V N 6.136 125.797 119.914 -0.422 0.000 2.479 184 V HA -0.019 4.093 4.120 -0.013 0.000 0.281 184 V C 1.206 177.268 176.094 -0.053 0.000 1.031 184 V CA 0.189 62.424 62.300 -0.109 0.000 1.038 184 V CB 1.203 33.033 31.823 0.012 0.000 0.981 184 V HN 0.805 nan 8.190 nan 0.000 0.478 185 V N 2.308 122.260 119.914 0.063 0.000 3.621 185 V HA 0.698 4.810 4.120 -0.013 0.000 0.263 185 V C 0.699 176.919 176.094 0.210 0.000 1.272 185 V CA 0.881 63.245 62.300 0.107 0.000 1.080 185 V CB 0.148 32.036 31.823 0.109 0.000 0.816 185 V HN 0.914 nan 8.190 nan 0.000 0.451 186 G N -0.853 108.128 108.800 0.302 0.000 2.632 186 G HA2 0.587 4.539 3.960 -0.013 0.000 0.292 186 G HA3 0.587 4.539 3.960 -0.013 0.000 0.292 186 G C -1.944 173.187 174.900 0.384 0.000 1.465 186 G CA -0.172 45.084 45.100 0.259 0.000 0.824 186 G HN 0.413 nan 8.290 nan 0.000 0.509 187 V N 0.545 120.580 119.914 0.202 0.000 2.808 187 V HA 0.633 4.745 4.120 -0.013 0.000 0.308 187 V C -1.431 174.727 176.094 0.107 0.000 1.099 187 V CA -0.816 61.552 62.300 0.113 0.000 0.920 187 V CB 1.880 33.631 31.823 -0.120 0.000 1.014 187 V HN 0.943 nan 8.190 nan 0.000 0.425 188 Y N 2.730 123.060 120.300 0.050 0.000 2.446 188 Y HA 0.815 5.357 4.550 -0.014 0.000 0.345 188 Y C -0.189 175.678 175.900 -0.056 0.000 0.984 188 Y CA -0.242 57.871 58.100 0.021 0.000 1.058 188 Y CB 2.203 40.773 38.460 0.185 0.000 1.220 188 Y HN 0.670 nan 8.280 nan 0.000 0.455 189 S N 3.546 118.650 115.700 -0.993 0.000 2.536 189 S HA 0.347 4.809 4.470 -0.013 0.000 0.271 189 S C -0.469 173.629 174.600 -0.837 0.000 1.134 189 S CA -0.569 57.212 58.200 -0.697 0.000 0.897 189 S CB 1.748 64.734 63.200 -0.356 0.000 1.094 189 S HN 0.951 nan 8.310 nan 0.000 0.473 190 E N 1.139 121.071 120.200 -0.447 0.000 2.340 190 E HA 0.130 4.472 4.350 -0.013 0.000 0.198 190 E C 0.131 176.644 176.600 -0.144 0.000 0.961 190 E CA 0.435 56.689 56.400 -0.244 0.000 0.905 190 E CB 0.671 30.347 29.700 -0.040 0.000 0.884 190 E HN 0.608 nan 8.360 nan 0.000 0.491 191 V N 1.752 121.591 119.914 -0.124 0.000 2.339 191 V HA 0.248 4.360 4.120 -0.013 0.000 0.261 191 V C 0.268 176.314 176.094 -0.081 0.000 1.058 191 V CA -1.134 61.121 62.300 -0.076 0.000 0.897 191 V CB 0.414 32.211 31.823 -0.044 0.000 1.052 191 V HN 0.034 nan 8.190 nan 0.000 0.480 192 N N 0.000 118.658 118.700 -0.070 0.000 1.763 192 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 192 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 192 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667