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 3f8l_1_D DATA FIRST_RESID 76 DATA SEQUENCE IRQPLGMGSY TEAAKAQGLS AGRILVAWSD LTADEVLAGV LGVDVGAPVL DATA SEQUENCE QLERVLTTDG VRVGLETTKL PAQRYPGLRE TFDHEASLYA EIRSRGIAFT DATA SEQUENCE RTVDTIDTAL PDAREAALLG ADARTPMFLL NRVSYDQDDV AIEQRRSLYR DATA SEQUENCE GDRMTFTAVM HA 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 76 I HA 0.000 nan 4.170 nan 0.000 0.288 76 I C 0.000 175.978 176.117 -0.231 0.000 1.063 76 I CA 0.000 61.204 61.300 -0.161 0.000 1.566 76 I CB 0.000 37.889 38.000 -0.185 0.000 1.214 77 R N 3.792 124.171 120.500 -0.201 0.000 2.265 77 R HA 0.657 4.998 4.340 0.001 0.000 0.328 77 R C -0.835 175.314 176.300 -0.252 0.000 0.969 77 R CA -0.816 55.146 56.100 -0.230 0.000 0.832 77 R CB 1.725 31.944 30.300 -0.136 0.000 1.139 77 R HN 0.444 nan 8.270 nan 0.000 0.457 78 Q N 3.886 123.454 119.800 -0.387 0.000 2.341 78 Q HA 0.357 4.698 4.340 0.001 0.000 0.268 78 Q C -2.541 173.379 176.000 -0.133 0.000 1.013 78 Q CA -2.328 53.289 55.803 -0.311 0.000 0.798 78 Q CB 1.859 30.243 28.738 -0.590 0.000 1.253 78 Q HN 0.237 nan 8.270 nan 0.000 0.457 79 P HA 0.038 nan 4.420 nan 0.000 0.271 79 P C -0.688 176.703 177.300 0.153 0.000 1.218 79 P CA -0.064 63.071 63.100 0.059 0.000 0.780 79 P CB 0.584 32.323 31.700 0.066 0.000 0.901 80 L N 2.009 123.310 121.223 0.131 0.000 2.453 80 L HA 0.502 4.843 4.340 0.001 0.000 0.272 80 L C 1.228 178.227 176.870 0.215 0.000 1.182 80 L CA 0.713 55.655 54.840 0.171 0.000 0.858 80 L CB -0.207 41.885 42.059 0.054 0.000 1.120 80 L HN 0.577 nan 8.230 nan 0.000 0.474 81 G N 2.329 111.298 108.800 0.282 0.000 2.559 81 G HA2 0.355 4.315 3.960 0.001 0.000 0.291 81 G HA3 0.355 4.315 3.960 0.001 0.000 0.291 81 G C -0.053 174.855 174.900 0.013 0.000 1.424 81 G CA -0.688 44.489 45.100 0.127 0.000 0.786 81 G HN 0.487 nan 8.290 nan 0.000 0.485 82 M N 0.315 119.912 119.600 -0.006 0.000 2.349 82 M HA 0.147 4.627 4.480 0.001 0.000 0.266 82 M C 1.676 177.915 176.300 -0.102 0.000 1.076 82 M CA 1.040 56.321 55.300 -0.032 0.000 1.126 82 M CB -0.063 32.542 32.600 0.009 0.000 1.392 82 M HN 0.535 nan 8.290 nan 0.000 0.440 83 G N 0.675 109.397 108.800 -0.130 0.000 2.606 83 G HA2 0.261 4.221 3.960 0.001 0.000 0.252 83 G HA3 0.261 4.221 3.960 0.001 0.000 0.252 83 G C 0.055 174.760 174.900 -0.326 0.000 1.206 83 G CA -0.534 44.482 45.100 -0.141 0.000 0.861 83 G HN 0.404 nan 8.290 nan 0.000 0.561 84 S N -0.676 114.776 115.700 -0.413 0.000 2.593 84 S HA 0.121 4.591 4.470 0.001 0.000 0.269 84 S C 0.758 175.070 174.600 -0.480 0.000 1.334 84 S CA -0.264 57.507 58.200 -0.715 0.000 1.015 84 S CB 0.537 63.212 63.200 -0.875 0.000 0.912 84 S HN 0.464 nan 8.310 nan 0.000 0.541 85 Y N 0.971 121.210 120.300 -0.102 0.000 2.395 85 Y HA 0.056 4.607 4.550 0.001 0.000 0.293 85 Y C 2.892 178.770 175.900 -0.037 0.000 1.123 85 Y CA 0.958 59.042 58.100 -0.026 0.000 1.227 85 Y CB -1.331 37.152 38.460 0.039 0.000 1.012 85 Y HN 0.703 nan 8.280 nan 0.000 0.552 86 T N -0.127 114.455 114.554 0.047 0.000 2.684 86 T HA -0.171 4.180 4.350 0.001 0.000 0.267 86 T C 1.670 176.363 174.700 -0.011 0.000 1.036 86 T CA 1.665 63.773 62.100 0.014 0.000 1.148 86 T CB -0.105 68.753 68.868 -0.017 0.000 0.863 86 T HN 0.293 nan 8.240 nan 0.000 0.436 87 E N 1.081 121.248 120.200 -0.055 0.000 2.152 87 E HA 0.042 4.392 4.350 0.001 0.000 0.192 87 E C 2.595 179.188 176.600 -0.012 0.000 0.983 87 E CA 0.919 57.295 56.400 -0.039 0.000 0.818 87 E CB -0.508 29.157 29.700 -0.058 0.000 0.758 87 E HN 0.509 nan 8.360 nan 0.000 0.467 88 A N 1.875 124.700 122.820 0.007 0.000 1.892 88 A HA -0.186 4.135 4.320 0.001 0.000 0.218 88 A C 2.472 180.081 177.584 0.040 0.000 1.188 88 A CA 2.415 54.487 52.037 0.059 0.000 0.631 88 A CB -0.757 18.356 19.000 0.189 0.000 0.822 88 A HN 0.282 nan 8.150 nan 0.000 0.447 89 A N -0.131 122.712 122.820 0.039 0.000 1.883 89 A HA -0.215 4.105 4.320 0.001 0.000 0.217 89 A C 2.097 179.681 177.584 0.000 0.000 1.186 89 A CA 1.962 54.004 52.037 0.008 0.000 0.624 89 A CB -0.551 18.453 19.000 0.006 0.000 0.822 89 A HN 0.578 nan 8.150 nan 0.000 0.444 90 K N -0.287 120.114 120.400 0.002 0.000 2.152 90 K HA -0.093 4.227 4.320 0.001 0.000 0.206 90 K C 2.099 178.698 176.600 -0.001 0.000 1.048 90 K CA 1.143 57.429 56.287 -0.002 0.000 0.933 90 K CB -0.340 32.159 32.500 -0.003 0.000 0.721 90 K HN 0.460 nan 8.250 nan 0.000 0.447 91 A N 1.320 124.141 122.820 0.002 0.000 2.119 91 A HA -0.143 4.177 4.320 0.001 0.000 0.217 91 A C 1.729 179.314 177.584 0.002 0.000 1.153 91 A CA 0.959 52.998 52.037 0.004 0.000 0.692 91 A CB -0.185 18.820 19.000 0.008 0.000 0.799 91 A HN 0.314 nan 8.150 nan 0.000 0.458 92 Q N -1.551 118.249 119.800 -0.002 0.000 2.451 92 Q HA 0.224 4.564 4.340 0.001 0.000 0.206 92 Q C 1.114 177.108 176.000 -0.009 0.000 0.947 92 Q CA 0.401 56.199 55.803 -0.007 0.000 0.937 92 Q CB 0.139 28.867 28.738 -0.017 0.000 1.025 92 Q HN 0.844 nan 8.270 nan 0.000 0.511 93 G N 0.778 109.573 108.800 -0.007 0.000 2.157 93 G HA2 -0.238 3.722 3.960 0.001 0.000 0.239 93 G HA3 -0.238 3.722 3.960 0.001 0.000 0.239 93 G C -0.023 174.871 174.900 -0.010 0.000 0.982 93 G CA -0.313 44.783 45.100 -0.008 0.000 0.650 93 G HN 0.203 nan 8.290 nan 0.000 0.527 94 L N 1.799 123.015 121.223 -0.012 0.000 2.375 94 L HA 0.566 4.907 4.340 0.001 0.000 0.271 94 L C 1.405 178.269 176.870 -0.010 0.000 1.107 94 L CA -0.179 54.653 54.840 -0.014 0.000 0.806 94 L CB 1.403 43.449 42.059 -0.020 0.000 1.146 94 L HN 0.404 nan 8.230 nan 0.000 0.447 95 S N 1.568 117.262 115.700 -0.010 0.000 2.549 95 S HA 0.685 5.155 4.470 0.001 0.000 0.279 95 S C -0.278 174.319 174.600 -0.006 0.000 1.321 95 S CA -0.512 57.683 58.200 -0.008 0.000 1.054 95 S CB 1.283 64.478 63.200 -0.008 0.000 0.899 95 S HN 0.792 nan 8.310 nan 0.000 0.497 96 A N 2.150 124.968 122.820 -0.004 0.000 2.589 96 A HA 0.911 5.231 4.320 0.001 0.000 0.296 96 A C -0.103 177.480 177.584 -0.001 0.000 1.062 96 A CA -0.347 51.691 52.037 0.001 0.000 0.686 96 A CB 1.340 20.343 19.000 0.005 0.000 1.282 96 A HN 1.670 nan 8.150 nan 0.000 0.404 97 G N 0.154 108.956 108.800 0.002 0.000 2.649 97 G HA2 0.668 4.629 3.960 0.001 0.000 0.290 97 G HA3 0.668 4.629 3.960 0.001 0.000 0.290 97 G C -1.673 173.228 174.900 0.001 0.000 1.426 97 G CA -0.849 44.249 45.100 -0.003 0.000 0.794 97 G HN 0.764 nan 8.290 nan 0.000 0.483 98 R N -0.661 119.838 120.500 -0.003 0.000 2.534 98 R HA 0.658 4.998 4.340 0.001 0.000 0.301 98 R C -0.707 175.605 176.300 0.021 0.000 0.961 98 R CA -0.502 55.600 56.100 0.003 0.000 0.871 98 R CB 2.282 32.585 30.300 0.005 0.000 1.170 98 R HN 0.394 nan 8.270 nan 0.000 0.446 99 I N 3.399 123.975 120.570 0.010 0.000 2.362 99 I HA 0.233 4.403 4.170 0.001 0.000 0.289 99 I C -0.499 175.599 176.117 -0.032 0.000 0.994 99 I CA -1.227 60.082 61.300 0.014 0.000 1.158 99 I CB 1.590 39.588 38.000 -0.004 0.000 1.315 99 I HN 0.354 nan 8.210 nan 0.000 0.451 100 L N 7.536 128.721 121.223 -0.063 0.000 2.499 100 L HA 0.091 4.431 4.340 0.001 0.000 0.273 100 L C 0.469 177.229 176.870 -0.182 0.000 1.195 100 L CA 0.790 55.477 54.840 -0.255 0.000 0.882 100 L CB 1.151 42.820 42.059 -0.650 0.000 1.133 100 L HN 0.502 nan 8.230 nan 0.000 0.483 101 V N 4.295 124.100 119.914 -0.182 0.000 2.599 101 V HA 0.597 4.718 4.120 0.001 0.000 0.237 101 V C 0.592 176.610 176.094 -0.126 0.000 1.081 101 V CA 0.789 63.015 62.300 -0.124 0.000 1.107 101 V CB -0.195 31.569 31.823 -0.099 0.000 0.808 101 V HN 0.983 nan 8.190 nan 0.000 0.486 102 A N -1.908 120.814 122.820 -0.163 0.000 2.590 102 A HA 0.554 4.874 4.320 0.001 0.000 0.294 102 A C -2.226 175.278 177.584 -0.133 0.000 1.046 102 A CA -0.709 51.269 52.037 -0.098 0.000 0.684 102 A CB 0.236 19.227 19.000 -0.016 0.000 1.279 102 A HN 0.194 nan 8.150 nan 0.000 0.415 103 W N 1.123 122.406 121.300 -0.029 0.000 2.313 103 W HA 0.619 5.280 4.660 0.001 0.000 0.328 103 W C 0.427 176.948 176.519 0.003 0.000 1.197 103 W CA 0.418 57.764 57.345 0.002 0.000 1.235 103 W CB 1.768 31.238 29.460 0.017 0.000 1.158 103 W HN 0.651 nan 8.180 nan 0.000 0.578 104 S N 1.496 117.356 115.700 0.268 0.000 2.541 104 S HA 0.234 4.704 4.470 0.001 0.000 0.280 104 S C -1.451 173.238 174.600 0.150 0.000 1.112 104 S CA -1.021 57.274 58.200 0.158 0.000 0.925 104 S CB 1.591 64.847 63.200 0.093 0.000 1.067 104 S HN 0.277 nan 8.310 nan 0.000 0.479 105 D N 2.633 123.093 120.400 0.101 0.000 2.347 105 D HA 0.449 5.089 4.640 0.001 0.000 0.235 105 D C -0.257 176.079 176.300 0.060 0.000 1.149 105 D CA -0.000 54.046 54.000 0.077 0.000 0.850 105 D CB 0.816 41.646 40.800 0.049 0.000 1.061 105 D HN 0.297 nan 8.370 nan 0.000 0.487 106 L N 0.942 122.201 121.223 0.061 0.000 2.260 106 L HA 0.573 4.913 4.340 0.001 0.000 0.265 106 L C 0.777 177.671 176.870 0.039 0.000 1.015 106 L CA -0.823 54.045 54.840 0.046 0.000 0.826 106 L CB 1.847 43.934 42.059 0.047 0.000 1.373 106 L HN 0.300 nan 8.230 nan 0.000 0.450 107 T N -2.210 112.362 114.554 0.031 0.000 2.906 107 T HA 0.709 5.059 4.350 0.001 0.000 0.295 107 T C -0.463 174.251 174.700 0.023 0.000 1.061 107 T CA -0.827 61.288 62.100 0.025 0.000 1.000 107 T CB 1.772 70.651 68.868 0.019 0.000 1.103 107 T HN 0.684 nan 8.240 nan 0.000 0.486 108 A N 2.894 125.726 122.820 0.020 0.000 2.491 108 A HA 0.463 4.784 4.320 0.001 0.000 0.261 108 A C 0.663 178.256 177.584 0.016 0.000 1.101 108 A CA -0.470 51.578 52.037 0.019 0.000 0.772 108 A CB -0.613 18.396 19.000 0.015 0.000 1.043 108 A HN 0.935 nan 8.150 nan 0.000 0.501 109 D N 1.969 122.379 120.400 0.017 0.000 2.440 109 D HA 0.074 4.715 4.640 0.001 0.000 0.269 109 D C 0.881 177.189 176.300 0.014 0.000 1.249 109 D CA -0.328 53.681 54.000 0.015 0.000 1.055 109 D CB 0.198 41.007 40.800 0.015 0.000 1.104 109 D HN 0.442 nan 8.370 nan 0.000 0.561 110 E N -0.687 119.521 120.200 0.013 0.000 2.085 110 E HA -0.141 4.209 4.350 0.001 0.000 0.194 110 E C 1.865 178.474 176.600 0.016 0.000 0.994 110 E CA 1.344 57.752 56.400 0.013 0.000 0.801 110 E CB -0.455 29.253 29.700 0.012 0.000 0.743 110 E HN 0.372 nan 8.360 nan 0.000 0.453 111 V N 0.294 120.218 119.914 0.017 0.000 2.270 111 V HA -0.215 3.906 4.120 0.001 0.000 0.245 111 V C 2.313 178.420 176.094 0.022 0.000 1.043 111 V CA 1.480 63.791 62.300 0.020 0.000 1.014 111 V CB -0.574 31.261 31.823 0.019 0.000 0.645 111 V HN 0.282 nan 8.190 nan 0.000 0.447 112 L N 0.630 121.865 121.223 0.020 0.000 2.083 112 L HA -0.084 4.257 4.340 0.001 0.000 0.209 112 L C 2.507 179.389 176.870 0.019 0.000 1.083 112 L CA 2.178 57.030 54.840 0.020 0.000 0.752 112 L CB -1.311 40.760 42.059 0.020 0.000 0.899 112 L HN 0.300 nan 8.230 nan 0.000 0.433 113 A N -1.044 121.787 122.820 0.018 0.000 1.933 113 A HA -0.062 4.258 4.320 0.001 0.000 0.218 113 A C 2.364 179.960 177.584 0.021 0.000 1.175 113 A CA 1.508 53.555 52.037 0.016 0.000 0.628 113 A CB -1.212 17.796 19.000 0.013 0.000 0.814 113 A HN 0.459 nan 8.150 nan 0.000 0.444 114 G N -0.744 108.071 108.800 0.024 0.000 2.402 114 G HA2 -0.046 3.915 3.960 0.001 0.000 0.216 114 G HA3 -0.046 3.915 3.960 0.001 0.000 0.216 114 G C 1.502 176.430 174.900 0.046 0.000 1.162 114 G CA 1.141 46.260 45.100 0.031 0.000 0.777 114 G HN 0.291 nan 8.290 nan 0.000 0.539 115 V N 0.883 120.823 119.914 0.042 0.000 2.307 115 V HA -0.046 4.074 4.120 0.001 0.000 0.245 115 V C 2.741 178.860 176.094 0.042 0.000 1.045 115 V CA 1.353 63.684 62.300 0.052 0.000 1.024 115 V CB -0.303 31.539 31.823 0.032 0.000 0.651 115 V HN 0.318 nan 8.190 nan 0.000 0.449 116 L N 0.190 121.425 121.223 0.020 0.000 2.492 116 L HA 0.282 4.622 4.340 0.001 0.000 0.223 116 L C 1.623 178.504 176.870 0.018 0.000 1.132 116 L CA 0.784 55.625 54.840 0.002 0.000 0.850 116 L CB -0.616 41.442 42.059 -0.002 0.000 0.966 116 L HN 0.552 nan 8.230 nan 0.000 0.454 117 G N 1.370 110.189 108.800 0.033 0.000 2.246 117 G HA2 -0.221 3.740 3.960 0.001 0.000 0.273 117 G HA3 -0.221 3.740 3.960 0.001 0.000 0.273 117 G C 0.071 174.976 174.900 0.008 0.000 1.055 117 G CA 0.388 45.505 45.100 0.029 0.000 0.851 117 G HN 0.298 nan 8.290 nan 0.000 0.500 118 V N -4.154 115.762 119.914 0.004 0.000 3.158 118 V HA 0.860 4.980 4.120 0.001 0.000 0.315 118 V C 0.112 176.207 176.094 0.001 0.000 1.148 118 V CA -1.526 60.772 62.300 -0.004 0.000 1.042 118 V CB 1.859 33.678 31.823 -0.008 0.000 1.101 118 V HN 0.040 nan 8.190 nan 0.000 0.448 119 D N 1.113 121.512 120.400 -0.002 0.000 2.399 119 D HA 0.295 4.936 4.640 0.001 0.000 0.241 119 D C 0.196 176.498 176.300 0.004 0.000 1.133 119 D CA 0.062 54.062 54.000 0.000 0.000 0.890 119 D CB 1.535 42.333 40.800 -0.002 0.000 1.201 119 D HN 0.529 nan 8.370 nan 0.000 0.432 120 V N 1.890 121.807 119.914 0.006 0.000 2.644 120 V HA 0.253 4.373 4.120 0.001 0.000 0.305 120 V C 1.676 177.774 176.094 0.006 0.000 1.053 120 V CA 1.665 63.969 62.300 0.007 0.000 1.186 120 V CB 0.409 32.236 31.823 0.007 0.000 0.895 120 V HN 0.964 nan 8.190 nan 0.000 0.490 121 G N 3.471 112.276 108.800 0.008 0.000 2.234 121 G HA2 -0.114 3.846 3.960 0.001 0.000 0.235 121 G HA3 -0.114 3.846 3.960 0.001 0.000 0.235 121 G C 0.495 175.399 174.900 0.008 0.000 0.997 121 G CA 0.131 45.236 45.100 0.008 0.000 0.623 121 G HN 1.603 nan 8.290 nan 0.000 0.514 122 A N 1.931 124.754 122.820 0.006 0.000 2.483 122 A HA 0.579 4.899 4.320 0.001 0.000 0.238 122 A C -1.280 176.312 177.584 0.012 0.000 1.070 122 A CA -0.012 52.028 52.037 0.005 0.000 0.770 122 A CB 0.094 19.094 19.000 -0.001 0.000 1.008 122 A HN 0.324 nan 8.150 nan 0.000 0.497 123 P HA 0.309 nan 4.420 nan 0.000 0.276 123 P C -0.918 176.405 177.300 0.038 0.000 1.230 123 P CA -0.001 63.113 63.100 0.024 0.000 0.776 123 P CB 1.012 32.724 31.700 0.020 0.000 0.888 124 V N 4.631 124.576 119.914 0.051 0.000 2.483 124 V HA 0.216 4.337 4.120 0.001 0.000 0.297 124 V C 0.061 176.212 176.094 0.095 0.000 1.027 124 V CA -0.827 61.516 62.300 0.071 0.000 0.855 124 V CB 1.718 33.575 31.823 0.057 0.000 0.995 124 V HN 0.399 nan 8.190 nan 0.000 0.424 125 L N 4.854 126.156 121.223 0.132 0.000 2.265 125 L HA 0.521 4.861 4.340 0.001 0.000 0.288 125 L C -0.094 176.893 176.870 0.196 0.000 1.058 125 L CA 0.437 55.386 54.840 0.181 0.000 0.809 125 L CB 1.268 43.459 42.059 0.221 0.000 1.179 125 L HN 0.824 nan 8.230 nan 0.000 0.429 126 Q N 4.296 124.215 119.800 0.198 0.000 2.293 126 Q HA 0.507 4.848 4.340 0.001 0.000 0.261 126 Q C -1.757 174.308 176.000 0.108 0.000 0.960 126 Q CA -0.856 55.023 55.803 0.126 0.000 0.882 126 Q CB 1.724 30.506 28.738 0.074 0.000 1.275 126 Q HN 0.685 nan 8.270 nan 0.000 0.445 127 L N 3.721 124.913 121.223 -0.053 0.000 2.319 127 L HA 0.480 4.821 4.340 0.001 0.000 0.281 127 L C -1.261 175.466 176.870 -0.239 0.000 1.005 127 L CA -0.058 54.574 54.840 -0.346 0.000 0.828 127 L CB 1.802 43.538 42.059 -0.538 0.000 1.227 127 L HN 0.743 nan 8.230 nan 0.000 0.415 128 E N 4.985 125.039 120.200 -0.245 0.000 2.171 128 E HA 0.663 5.013 4.350 0.001 0.000 0.271 128 E C -1.114 175.370 176.600 -0.193 0.000 0.916 128 E CA -0.635 55.664 56.400 -0.170 0.000 0.774 128 E CB 1.054 30.687 29.700 -0.112 0.000 1.128 128 E HN 0.648 nan 8.360 nan 0.000 0.403 129 R N 2.002 122.414 120.500 -0.146 0.000 2.740 129 R HA 0.467 4.807 4.340 0.001 0.000 0.273 129 R C -1.319 174.928 176.300 -0.088 0.000 0.998 129 R CA -0.965 55.062 56.100 -0.122 0.000 0.900 129 R CB 2.106 32.345 30.300 -0.103 0.000 1.223 129 R HN 0.252 nan 8.270 nan 0.000 0.466 130 V N 3.390 123.264 119.914 -0.067 0.000 2.439 130 V HA 0.369 4.490 4.120 0.001 0.000 0.282 130 V C -0.125 175.952 176.094 -0.029 0.000 1.039 130 V CA -0.570 61.700 62.300 -0.049 0.000 0.913 130 V CB 1.375 33.176 31.823 -0.036 0.000 0.983 130 V HN 0.447 nan 8.190 nan 0.000 0.460 131 L N 5.082 126.293 121.223 -0.020 0.000 2.295 131 L HA 0.640 4.980 4.340 0.001 0.000 0.285 131 L C 0.364 177.252 176.870 0.032 0.000 1.035 131 L CA -0.277 54.572 54.840 0.015 0.000 0.806 131 L CB 1.906 43.995 42.059 0.050 0.000 1.214 131 L HN 0.789 nan 8.230 nan 0.000 0.426 132 T N -1.079 113.491 114.554 0.027 0.000 2.912 132 T HA 0.714 5.064 4.350 0.001 0.000 0.288 132 T C -0.283 174.432 174.700 0.024 0.000 1.030 132 T CA -0.633 61.481 62.100 0.024 0.000 1.020 132 T CB 2.126 71.000 68.868 0.011 0.000 1.056 132 T HN 0.464 nan 8.240 nan 0.000 0.480 133 T N 1.722 116.285 114.554 0.016 0.000 2.971 133 T HA 0.460 4.811 4.350 0.001 0.000 0.304 133 T C -1.056 173.641 174.700 -0.005 0.000 1.038 133 T CA -0.508 61.594 62.100 0.003 0.000 1.007 133 T CB 1.167 70.031 68.868 -0.006 0.000 1.055 133 T HN 0.800 nan 8.240 nan 0.000 0.451 134 D N 2.006 122.401 120.400 -0.009 0.000 2.686 134 D HA -0.176 4.464 4.640 0.001 0.000 0.235 134 D C 1.305 177.601 176.300 -0.006 0.000 1.160 134 D CA 2.031 56.025 54.000 -0.010 0.000 0.645 134 D CB -1.124 39.667 40.800 -0.015 0.000 1.039 134 D HN 1.289 nan 8.370 nan 0.000 0.423 135 G N -1.627 107.171 108.800 -0.004 0.000 2.200 135 G HA2 -0.249 3.712 3.960 0.001 0.000 0.267 135 G HA3 -0.249 3.712 3.960 0.001 0.000 0.267 135 G C 0.540 175.440 174.900 -0.000 0.000 0.993 135 G CA 1.194 46.292 45.100 -0.002 0.000 0.701 135 G HN 1.282 nan 8.290 nan 0.000 0.524 136 V N -3.881 116.034 119.914 0.002 0.000 2.815 136 V HA 0.816 4.937 4.120 0.001 0.000 0.314 136 V C 0.459 176.560 176.094 0.012 0.000 1.064 136 V CA -1.896 60.407 62.300 0.005 0.000 0.952 136 V CB 1.583 33.408 31.823 0.004 0.000 1.020 136 V HN 0.254 nan 8.190 nan 0.000 0.439 137 R N 1.852 122.360 120.500 0.014 0.000 2.351 137 R HA 0.356 4.697 4.340 0.001 0.000 0.318 137 R C 0.902 177.225 176.300 0.038 0.000 1.055 137 R CA 0.442 56.553 56.100 0.020 0.000 0.968 137 R CB 1.317 31.623 30.300 0.011 0.000 0.974 137 R HN 0.928 nan 8.270 nan 0.000 0.439 138 V N 0.119 120.070 119.914 0.061 0.000 3.523 138 V HA 0.437 4.558 4.120 0.001 0.000 0.255 138 V C 0.671 176.868 176.094 0.171 0.000 1.226 138 V CA 0.739 63.110 62.300 0.117 0.000 1.092 138 V CB 0.767 32.666 31.823 0.127 0.000 0.817 138 V HN 0.697 nan 8.190 nan 0.000 0.458 139 G N 0.129 108.968 108.800 0.066 0.000 2.673 139 G HA2 0.570 4.530 3.960 0.001 0.000 0.292 139 G HA3 0.570 4.530 3.960 0.001 0.000 0.292 139 G C -2.350 172.457 174.900 -0.155 0.000 1.450 139 G CA -0.582 44.447 45.100 -0.117 0.000 0.837 139 G HN 0.317 nan 8.290 nan 0.000 0.505 140 L N 0.551 121.646 121.223 -0.213 0.000 2.305 140 L HA 0.732 5.073 4.340 0.001 0.000 0.284 140 L C -0.120 176.636 176.870 -0.190 0.000 1.013 140 L CA -0.687 54.062 54.840 -0.151 0.000 0.819 140 L CB 1.585 43.584 42.059 -0.100 0.000 1.227 140 L HN 0.632 nan 8.230 nan 0.000 0.417 141 E N 3.017 123.127 120.200 -0.149 0.000 2.158 141 E HA 0.498 4.848 4.350 0.001 0.000 0.271 141 E C -1.353 175.188 176.600 -0.098 0.000 0.911 141 E CA -0.492 55.829 56.400 -0.131 0.000 0.767 141 E CB 1.260 30.893 29.700 -0.112 0.000 1.120 141 E HN 0.656 nan 8.360 nan 0.000 0.405 142 T N 3.679 118.189 114.554 -0.075 0.000 2.864 142 T HA 0.275 4.626 4.350 0.001 0.000 0.310 142 T C -0.735 173.945 174.700 -0.033 0.000 1.040 142 T CA -0.566 61.500 62.100 -0.057 0.000 0.977 142 T CB 1.292 70.135 68.868 -0.041 0.000 0.976 142 T HN 0.303 nan 8.240 nan 0.000 0.459 143 T N 4.368 118.900 114.554 -0.037 0.000 2.767 143 T HA 0.390 4.741 4.350 0.001 0.000 0.284 143 T C 0.024 174.732 174.700 0.013 0.000 0.973 143 T CA -0.778 61.318 62.100 -0.006 0.000 0.996 143 T CB 0.950 69.810 68.868 -0.014 0.000 0.927 143 T HN 0.321 nan 8.240 nan 0.000 0.456 144 K N 3.465 123.884 120.400 0.032 0.000 2.293 144 K HA 0.526 4.846 4.320 0.001 0.000 0.267 144 K C -0.763 175.879 176.600 0.069 0.000 1.010 144 K CA -0.525 55.792 56.287 0.050 0.000 0.875 144 K CB 1.252 33.775 32.500 0.040 0.000 1.106 144 K HN 0.439 nan 8.250 nan 0.000 0.450 145 L N 4.710 125.996 121.223 0.106 0.000 2.334 145 L HA 0.434 4.774 4.340 0.001 0.000 0.276 145 L C -2.137 174.846 176.870 0.188 0.000 1.014 145 L CA -2.495 52.451 54.840 0.177 0.000 0.815 145 L CB 1.603 43.776 42.059 0.190 0.000 1.268 145 L HN 0.392 nan 8.230 nan 0.000 0.428 146 P HA 0.040 nan 4.420 nan 0.000 0.267 146 P C 0.406 177.747 177.300 0.069 0.000 1.328 146 P CA -0.074 63.066 63.100 0.067 0.000 0.990 146 P CB 1.143 32.833 31.700 -0.017 0.000 1.168 147 A N 4.432 127.309 122.820 0.096 0.000 1.986 147 A HA -0.250 4.071 4.320 0.001 0.000 0.220 147 A C 2.093 179.683 177.584 0.011 0.000 1.171 147 A CA 1.530 53.634 52.037 0.112 0.000 0.640 147 A CB -0.953 18.096 19.000 0.082 0.000 0.811 147 A HN 0.505 nan 8.150 nan 0.000 0.451 148 Q N -0.846 118.922 119.800 -0.053 0.000 2.291 148 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 148 Q C 1.992 177.878 176.000 -0.190 0.000 0.976 148 Q CA 0.946 56.695 55.803 -0.091 0.000 0.875 148 Q CB -0.150 28.545 28.738 -0.073 0.000 0.927 148 Q HN 0.645 nan 8.270 nan 0.000 0.450 149 R N -0.285 119.985 120.500 -0.383 0.000 2.235 149 R HA -0.063 4.277 4.340 0.001 0.000 0.213 149 R C 0.120 175.992 176.300 -0.714 0.000 1.059 149 R CA 0.767 56.444 56.100 -0.705 0.000 0.997 149 R CB 0.295 29.839 30.300 -1.259 0.000 0.884 149 R HN 0.265 nan 8.270 nan 0.000 0.462 150 Y N 0.767 121.051 120.300 -0.027 0.000 2.516 150 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 150 Y C -2.217 173.671 175.900 -0.020 0.000 0.912 150 Y CA -3.627 54.458 58.100 -0.025 0.000 1.167 150 Y CB 0.092 38.538 38.460 -0.023 0.000 1.195 150 Y HN -0.083 nan 8.280 nan 0.000 0.610 151 P HA 0.086 nan 4.420 nan 0.000 0.261 151 P C 1.112 178.439 177.300 0.046 0.000 1.183 151 P CA 1.518 64.638 63.100 0.034 0.000 0.761 151 P CB 1.092 32.796 31.700 0.006 0.000 0.785 152 G N 2.396 111.211 108.800 0.024 0.000 2.176 152 G HA2 -0.338 3.622 3.960 0.001 0.000 0.253 152 G HA3 -0.338 3.622 3.960 0.001 0.000 0.253 152 G C 0.621 175.528 174.900 0.013 0.000 0.979 152 G CA 0.284 45.391 45.100 0.012 0.000 0.641 152 G HN 0.551 nan 8.290 nan 0.000 0.530 153 L N 0.593 121.834 121.223 0.031 0.000 2.017 153 L HA 0.201 4.541 4.340 0.001 0.000 0.208 153 L C 2.743 179.567 176.870 -0.076 0.000 1.073 153 L CA 2.802 57.667 54.840 0.041 0.000 0.745 153 L CB -0.396 41.696 42.059 0.054 0.000 0.894 153 L HN 0.358 nan 8.230 nan 0.000 0.432 154 R N -0.662 119.671 120.500 -0.278 0.000 2.117 154 R HA -0.228 4.112 4.340 0.001 0.000 0.243 154 R C 2.034 178.063 176.300 -0.452 0.000 1.143 154 R CA 1.993 57.667 56.100 -0.709 0.000 0.968 154 R CB -0.069 29.851 30.300 -0.635 0.000 0.863 154 R HN 0.418 nan 8.270 nan 0.000 0.444 155 E N -1.160 118.916 120.200 -0.206 0.000 2.107 155 E HA -0.094 4.257 4.350 0.001 0.000 0.191 155 E C 1.848 178.428 176.600 -0.033 0.000 0.982 155 E CA 1.865 58.197 56.400 -0.112 0.000 0.809 155 E CB 0.076 29.735 29.700 -0.067 0.000 0.756 155 E HN 0.551 nan 8.360 nan 0.000 0.459 156 T N -2.211 112.358 114.554 0.023 0.000 2.990 156 T HA 0.118 4.468 4.350 0.001 0.000 0.249 156 T C 0.423 175.220 174.700 0.162 0.000 1.039 156 T CA -0.471 61.675 62.100 0.077 0.000 1.036 156 T CB -0.264 68.652 68.868 0.079 0.000 0.994 156 T HN 0.013 nan 8.240 nan 0.000 0.489 157 F N 4.007 123.999 119.950 0.070 0.000 2.495 157 F HA 0.408 4.935 4.527 0.001 0.000 0.365 157 F C 0.129 176.046 175.800 0.194 0.000 1.090 157 F CA -1.794 56.297 58.000 0.152 0.000 1.235 157 F CB 0.437 39.586 39.000 0.248 0.000 1.119 157 F HN 0.001 nan 8.300 nan 0.000 0.562 158 D N 5.696 125.734 120.400 -0.604 0.000 2.338 158 D HA -0.011 4.630 4.640 0.001 0.000 0.255 158 D C 1.441 176.980 176.300 -1.269 0.000 1.237 158 D CA 0.062 53.642 54.000 -0.701 0.000 0.883 158 D CB 0.187 40.701 40.800 -0.477 0.000 1.087 158 D HN 0.674 nan 8.370 nan 0.000 0.485 159 H N 2.477 121.202 119.070 -0.576 0.000 2.543 159 H HA -0.017 4.540 4.556 0.001 0.000 0.286 159 H C 0.347 175.514 175.328 -0.269 0.000 1.037 159 H CA 0.632 56.450 56.048 -0.384 0.000 1.250 159 H CB 0.198 29.874 29.762 -0.143 0.000 1.373 159 H HN 0.543 nan 8.280 nan 0.000 0.580 160 E N 0.832 120.703 120.200 -0.548 0.000 2.435 160 E HA 0.228 4.578 4.350 0.001 0.000 0.195 160 E C 0.948 177.434 176.600 -0.190 0.000 1.029 160 E CA 0.142 56.381 56.400 -0.269 0.000 0.865 160 E CB 0.455 29.984 29.700 -0.286 0.000 0.833 160 E HN 0.515 nan 8.360 nan 0.000 0.510 161 A N 1.155 123.808 122.820 -0.278 0.000 2.274 161 A HA 0.351 4.671 4.320 0.001 0.000 0.297 161 A C 0.104 177.769 177.584 0.134 0.000 1.191 161 A CA -0.477 51.501 52.037 -0.098 0.000 0.889 161 A CB 0.988 19.913 19.000 -0.125 0.000 1.294 161 A HN 0.051 nan 8.150 nan 0.000 0.506 162 S N -0.621 115.200 115.700 0.203 0.000 2.448 162 S HA 0.224 4.694 4.470 0.001 0.000 0.279 162 S C 0.908 175.715 174.600 0.345 0.000 1.195 162 S CA -0.541 57.781 58.200 0.204 0.000 1.051 162 S CB -0.049 63.217 63.200 0.109 0.000 0.948 162 S HN 0.837 nan 8.310 nan 0.000 0.493 163 L N 7.296 128.676 121.223 0.261 0.000 2.056 163 L HA 0.046 4.386 4.340 0.001 0.000 0.207 163 L C 1.536 178.457 176.870 0.085 0.000 1.078 163 L CA 1.960 56.744 54.840 -0.093 0.000 0.749 163 L CB -0.978 40.998 42.059 -0.138 0.000 0.901 163 L HN 0.810 nan 8.230 nan 0.000 0.433 164 Y N 0.149 120.414 120.300 -0.058 0.000 2.165 164 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 164 Y C 2.643 178.576 175.900 0.055 0.000 1.155 164 Y CA 0.890 58.960 58.100 -0.050 0.000 1.164 164 Y CB -1.371 36.862 38.460 -0.378 0.000 0.978 164 Y HN 0.328 nan 8.280 nan 0.000 0.513 165 A N -0.324 122.612 122.820 0.192 0.000 1.930 165 A HA -0.198 4.123 4.320 0.001 0.000 0.217 165 A C 2.192 179.857 177.584 0.134 0.000 1.175 165 A CA 1.781 53.906 52.037 0.148 0.000 0.627 165 A CB -0.558 18.517 19.000 0.124 0.000 0.815 165 A HN 0.361 nan 8.150 nan 0.000 0.443 166 E N 0.507 120.776 120.200 0.114 0.000 2.077 166 E HA -0.142 4.208 4.350 0.001 0.000 0.193 166 E C 1.654 178.269 176.600 0.025 0.000 0.989 166 E CA 1.523 57.958 56.400 0.058 0.000 0.800 166 E CB -0.444 29.207 29.700 -0.081 0.000 0.746 166 E HN 0.629 nan 8.360 nan 0.000 0.452 167 I N 0.167 120.740 120.570 0.006 0.000 2.226 167 I HA -0.264 3.907 4.170 0.001 0.000 0.245 167 I C 2.582 178.752 176.117 0.089 0.000 1.100 167 I CA 1.277 62.595 61.300 0.029 0.000 1.374 167 I CB -0.251 37.748 38.000 -0.003 0.000 1.057 167 I HN 0.068 nan 8.210 nan 0.000 0.413 168 R N 0.542 121.138 120.500 0.160 0.000 2.096 168 R HA -0.144 4.197 4.340 0.001 0.000 0.235 168 R C 2.535 178.886 176.300 0.086 0.000 1.127 168 R CA 1.735 57.915 56.100 0.134 0.000 0.968 168 R CB -0.504 29.898 30.300 0.169 0.000 0.861 168 R HN 0.476 nan 8.270 nan 0.000 0.440 169 S N 0.856 116.608 115.700 0.087 0.000 2.419 169 S HA -0.146 4.324 4.470 0.001 0.000 0.235 169 S C 1.748 176.385 174.600 0.060 0.000 1.019 169 S CA 0.932 59.174 58.200 0.071 0.000 0.982 169 S CB -0.162 63.084 63.200 0.077 0.000 0.789 169 S HN 0.296 nan 8.310 nan 0.000 0.490 170 R N 0.744 121.283 120.500 0.066 0.000 2.313 170 R HA 0.276 4.616 4.340 0.001 0.000 0.199 170 R C 1.445 177.767 176.300 0.036 0.000 0.958 170 R CA 0.429 56.566 56.100 0.061 0.000 1.047 170 R CB -0.182 30.179 30.300 0.102 0.000 0.955 170 R HN 0.620 nan 8.270 nan 0.000 0.481 171 G N 1.081 109.899 108.800 0.030 0.000 2.144 171 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 171 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 171 G C 0.036 174.929 174.900 -0.011 0.000 0.988 171 G CA -0.526 44.581 45.100 0.011 0.000 0.659 171 G HN 0.217 nan 8.290 nan 0.000 0.522 172 I N 1.740 122.297 120.570 -0.022 0.000 2.307 172 I HA 0.596 4.767 4.170 0.001 0.000 0.289 172 I C 0.728 176.764 176.117 -0.136 0.000 1.021 172 I CA -0.408 60.836 61.300 -0.092 0.000 1.224 172 I CB 1.568 39.507 38.000 -0.102 0.000 1.376 172 I HN 0.288 nan 8.210 nan 0.000 0.470 173 A N 6.702 129.455 122.820 -0.112 0.000 2.309 173 A HA 0.582 4.902 4.320 0.001 0.000 0.298 173 A C -0.593 176.910 177.584 -0.135 0.000 1.165 173 A CA -0.346 51.661 52.037 -0.049 0.000 0.821 173 A CB 0.143 19.146 19.000 0.005 0.000 1.102 173 A HN 0.566 nan 8.150 nan 0.000 0.500 174 F N 2.462 122.358 119.950 -0.090 0.000 2.468 174 F HA 0.178 4.705 4.527 0.000 0.000 0.356 174 F C 1.463 177.236 175.800 -0.046 0.000 1.167 174 F CA 0.546 58.477 58.000 -0.115 0.000 1.135 174 F CB 0.750 39.623 39.000 -0.212 0.000 1.197 174 F HN 0.671 nan 8.300 nan 0.000 0.569 175 T N 1.796 116.395 114.554 0.075 0.000 3.033 175 T HA 0.085 4.436 4.350 0.001 0.000 0.248 175 T C 0.594 175.349 174.700 0.092 0.000 1.040 175 T CA 0.191 62.333 62.100 0.071 0.000 1.133 175 T CB 0.177 69.067 68.868 0.036 0.000 0.895 175 T HN 0.397 nan 8.240 nan 0.000 0.465 176 R N 1.784 122.365 120.500 0.135 0.000 2.584 176 R HA 0.459 4.799 4.340 0.001 0.000 0.276 176 R C -1.670 174.771 176.300 0.234 0.000 1.046 176 R CA -0.452 55.739 56.100 0.152 0.000 0.906 176 R CB 1.657 32.022 30.300 0.107 0.000 1.215 176 R HN 0.233 nan 8.270 nan 0.000 0.449 177 T N -0.230 114.437 114.554 0.188 0.000 2.863 177 T HA 0.588 4.938 4.350 0.001 0.000 0.285 177 T C -0.780 174.024 174.700 0.173 0.000 1.009 177 T CA -0.730 61.481 62.100 0.186 0.000 0.989 177 T CB 1.926 70.876 68.868 0.137 0.000 1.004 177 T HN 0.190 nan 8.240 nan 0.000 0.455 178 V N 2.730 122.754 119.914 0.184 0.000 2.376 178 V HA 0.430 4.551 4.120 0.001 0.000 0.287 178 V C -0.941 175.218 176.094 0.107 0.000 1.015 178 V CA -0.747 61.644 62.300 0.152 0.000 0.834 178 V CB 1.408 33.355 31.823 0.206 0.000 1.001 178 V HN 0.943 nan 8.190 nan 0.000 0.428 179 D N 2.969 123.417 120.400 0.078 0.000 2.278 179 D HA 0.510 5.151 4.640 0.001 0.000 0.245 179 D C 0.145 176.471 176.300 0.043 0.000 1.052 179 D CA -0.030 54.004 54.000 0.057 0.000 0.834 179 D CB 2.410 43.234 40.800 0.041 0.000 1.194 179 D HN 0.646 nan 8.370 nan 0.000 0.481 180 T N -0.476 114.103 114.554 0.042 0.000 2.824 180 T HA 0.716 5.066 4.350 0.001 0.000 0.280 180 T C 0.084 174.802 174.700 0.030 0.000 0.995 180 T CA -0.745 61.377 62.100 0.036 0.000 1.009 180 T CB 0.813 69.706 68.868 0.042 0.000 0.955 180 T HN 0.188 nan 8.240 nan 0.000 0.452 181 I N 2.983 123.570 120.570 0.029 0.000 2.382 181 I HA 0.447 4.617 4.170 0.001 0.000 0.286 181 I C -0.281 175.877 176.117 0.068 0.000 1.002 181 I CA -0.558 60.767 61.300 0.041 0.000 1.135 181 I CB 1.488 39.496 38.000 0.014 0.000 1.288 181 I HN 0.671 nan 8.210 nan 0.000 0.448 182 D N 3.153 123.607 120.400 0.089 0.000 2.493 182 D HA 0.413 5.053 4.640 0.001 0.000 0.239 182 D C -0.736 175.614 176.300 0.083 0.000 1.049 182 D CA -0.388 53.655 54.000 0.071 0.000 1.008 182 D CB 2.751 43.583 40.800 0.053 0.000 1.398 182 D HN 0.267 nan 8.370 nan 0.000 0.513 183 T N -0.490 114.084 114.554 0.033 0.000 2.888 183 T HA 0.731 5.081 4.350 0.001 0.000 0.284 183 T C -1.209 173.488 174.700 -0.004 0.000 1.017 183 T CA -0.271 61.821 62.100 -0.012 0.000 1.022 183 T CB 1.245 70.080 68.868 -0.055 0.000 1.013 183 T HN 0.489 nan 8.240 nan 0.000 0.465 184 A N 3.104 125.916 122.820 -0.014 0.000 2.610 184 A HA 0.754 5.074 4.320 0.001 0.000 0.291 184 A C -1.860 175.717 177.584 -0.012 0.000 1.086 184 A CA -0.725 51.310 52.037 -0.004 0.000 0.677 184 A CB 0.978 19.987 19.000 0.015 0.000 1.278 184 A HN 0.764 nan 8.150 nan 0.000 0.414 185 L N 1.743 122.961 121.223 -0.008 0.000 2.322 185 L HA 0.548 4.888 4.340 0.001 0.000 0.279 185 L C -1.967 174.902 176.870 -0.002 0.000 1.036 185 L CA -1.923 52.912 54.840 -0.009 0.000 0.807 185 L CB 1.711 43.764 42.059 -0.010 0.000 1.226 185 L HN 0.562 nan 8.230 nan 0.000 0.433 186 P HA 0.146 nan 4.420 nan 0.000 0.277 186 P C -1.373 175.926 177.300 -0.002 0.000 1.240 186 P CA -0.506 62.594 63.100 0.000 0.000 0.798 186 P CB 0.720 32.421 31.700 0.001 0.000 0.979 187 D N 0.186 120.584 120.400 -0.003 0.000 2.451 187 D HA 0.261 4.901 4.640 0.001 0.000 0.259 187 D C 1.299 177.597 176.300 -0.004 0.000 1.201 187 D CA -0.602 53.397 54.000 -0.003 0.000 1.028 187 D CB -0.065 40.733 40.800 -0.003 0.000 1.095 187 D HN 0.271 nan 8.370 nan 0.000 0.539 188 A N -0.011 122.807 122.820 -0.004 0.000 1.865 188 A HA -0.238 4.083 4.320 0.001 0.000 0.217 188 A C 2.220 179.801 177.584 -0.005 0.000 1.191 188 A CA 2.154 54.188 52.037 -0.004 0.000 0.623 188 A CB -0.837 18.161 19.000 -0.003 0.000 0.826 188 A HN 0.648 nan 8.150 nan 0.000 0.444 189 R N -0.159 120.337 120.500 -0.006 0.000 2.080 189 R HA -0.198 4.142 4.340 0.001 0.000 0.236 189 R C 2.137 178.430 176.300 -0.012 0.000 1.137 189 R CA 2.008 58.103 56.100 -0.009 0.000 0.943 189 R CB -0.343 29.952 30.300 -0.009 0.000 0.846 189 R HN 0.725 nan 8.270 nan 0.000 0.431 190 E N -0.129 120.064 120.200 -0.012 0.000 2.085 190 E HA -0.201 4.149 4.350 0.001 0.000 0.194 190 E C 1.991 178.585 176.600 -0.011 0.000 0.994 190 E CA 1.276 57.667 56.400 -0.015 0.000 0.801 190 E CB -0.186 29.505 29.700 -0.014 0.000 0.743 190 E HN 0.467 nan 8.360 nan 0.000 0.453 191 A N 1.616 124.432 122.820 -0.006 0.000 1.902 191 A HA -0.149 4.171 4.320 0.001 0.000 0.217 191 A C 2.425 180.007 177.584 -0.004 0.000 1.181 191 A CA 1.800 53.834 52.037 -0.004 0.000 0.623 191 A CB -0.774 18.224 19.000 -0.003 0.000 0.818 191 A HN 0.300 nan 8.150 nan 0.000 0.443 192 A N -0.222 122.594 122.820 -0.006 0.000 1.865 192 A HA -0.091 4.230 4.320 0.001 0.000 0.217 192 A C 2.172 179.751 177.584 -0.008 0.000 1.191 192 A CA 1.559 53.592 52.037 -0.006 0.000 0.623 192 A CB -0.740 18.256 19.000 -0.007 0.000 0.826 192 A HN 0.476 nan 8.150 nan 0.000 0.444 193 L N -0.883 120.332 121.223 -0.012 0.000 2.081 193 L HA -0.185 4.155 4.340 0.001 0.000 0.212 193 L C 2.004 178.866 176.870 -0.014 0.000 1.080 193 L CA 1.168 55.998 54.840 -0.017 0.000 0.754 193 L CB -0.325 41.719 42.059 -0.025 0.000 0.893 193 L HN 0.386 nan 8.230 nan 0.000 0.433 194 L N -1.032 120.186 121.223 -0.009 0.000 2.640 194 L HA 0.235 4.575 4.340 0.001 0.000 0.230 194 L C 1.206 178.078 176.870 0.004 0.000 1.123 194 L CA 0.270 55.109 54.840 -0.002 0.000 0.900 194 L CB -0.146 41.915 42.059 0.003 0.000 1.146 194 L HN 0.401 nan 8.230 nan 0.000 0.484 195 G N 1.333 110.133 108.800 0.000 0.000 2.295 195 G HA2 -0.207 3.754 3.960 0.001 0.000 0.287 195 G HA3 -0.207 3.754 3.960 0.001 0.000 0.287 195 G C 0.145 175.047 174.900 0.004 0.000 1.055 195 G CA 0.319 45.419 45.100 0.001 0.000 0.922 195 G HN 0.508 nan 8.290 nan 0.000 0.503 196 A N -0.570 122.252 122.820 0.004 0.000 2.337 196 A HA 0.709 5.029 4.320 0.001 0.000 0.331 196 A C 0.042 177.627 177.584 0.002 0.000 1.137 196 A CA -0.221 51.819 52.037 0.005 0.000 0.807 196 A CB 1.172 20.178 19.000 0.010 0.000 1.250 196 A HN 0.356 nan 8.150 nan 0.000 0.468 197 D N 1.612 122.012 120.400 0.001 0.000 2.351 197 D HA 0.333 4.973 4.640 0.001 0.000 0.251 197 D C 1.248 177.546 176.300 -0.003 0.000 1.137 197 D CA 0.535 54.533 54.000 -0.002 0.000 0.879 197 D CB 1.588 42.386 40.800 -0.004 0.000 1.181 197 D HN 0.506 nan 8.370 nan 0.000 0.448 198 A N 3.871 126.689 122.820 -0.004 0.000 2.186 198 A HA -0.128 4.193 4.320 0.001 0.000 0.219 198 A C 2.122 179.702 177.584 -0.007 0.000 1.159 198 A CA 1.985 54.020 52.037 -0.005 0.000 0.680 198 A CB -0.334 18.664 19.000 -0.004 0.000 0.787 198 A HN 0.687 nan 8.150 nan 0.000 0.467 199 R N -0.741 119.754 120.500 -0.009 0.000 2.265 199 R HA 0.217 4.557 4.340 0.001 0.000 0.194 199 R C 0.980 177.270 176.300 -0.017 0.000 0.931 199 R CA 0.993 57.086 56.100 -0.012 0.000 1.032 199 R CB -1.214 29.080 30.300 -0.011 0.000 0.980 199 R HN 0.382 nan 8.270 nan 0.000 0.497 200 T N 3.163 117.708 114.554 -0.016 0.000 2.851 200 T HA 0.358 4.709 4.350 0.001 0.000 0.298 200 T C -2.456 172.225 174.700 -0.032 0.000 0.977 200 T CA -1.132 60.954 62.100 -0.022 0.000 1.126 200 T CB 1.698 70.557 68.868 -0.015 0.000 0.916 200 T HN 0.182 nan 8.240 nan 0.000 0.529 201 P HA 0.261 nan 4.420 nan 0.000 0.271 201 P C -0.426 176.816 177.300 -0.097 0.000 1.218 201 P CA -0.171 62.879 63.100 -0.082 0.000 0.780 201 P CB 0.512 32.141 31.700 -0.119 0.000 0.901 202 M N 1.311 120.863 119.600 -0.080 0.000 2.591 202 M HA 0.418 4.898 4.480 0.001 0.000 0.306 202 M C -0.521 175.759 176.300 -0.034 0.000 1.190 202 M CA -0.666 54.624 55.300 -0.017 0.000 0.889 202 M CB 1.548 34.183 32.600 0.058 0.000 1.728 202 M HN 0.136 nan 8.290 nan 0.000 0.458 203 F N 2.031 122.079 119.950 0.163 0.000 2.427 203 F HA 0.347 4.875 4.527 0.001 0.000 0.352 203 F C -0.035 175.864 175.800 0.165 0.000 1.100 203 F CA -0.513 57.600 58.000 0.189 0.000 1.191 203 F CB 0.546 39.748 39.000 0.335 0.000 1.128 203 F HN 0.281 nan 8.300 nan 0.000 0.533 204 L N 5.542 126.931 121.223 0.278 0.000 2.324 204 L HA 0.533 4.873 4.340 0.001 0.000 0.274 204 L C -1.449 175.508 176.870 0.145 0.000 1.012 204 L CA -0.519 54.422 54.840 0.168 0.000 0.859 204 L CB 0.468 42.582 42.059 0.092 0.000 1.224 204 L HN 0.407 nan 8.230 nan 0.000 0.429 205 L N 5.195 126.504 121.223 0.143 0.000 2.295 205 L HA 0.554 4.895 4.340 0.001 0.000 0.285 205 L C -0.138 176.776 176.870 0.073 0.000 1.035 205 L CA -0.005 54.891 54.840 0.093 0.000 0.806 205 L CB 1.436 43.552 42.059 0.095 0.000 1.214 205 L HN 0.564 nan 8.230 nan 0.000 0.426 206 N N 3.124 121.859 118.700 0.058 0.000 2.314 206 N HA 0.482 5.223 4.740 0.001 0.000 0.294 206 N C -1.123 174.421 175.510 0.057 0.000 1.029 206 N CA -0.621 52.460 53.050 0.052 0.000 0.845 206 N CB 2.823 41.336 38.487 0.043 0.000 1.321 206 N HN 0.478 nan 8.380 nan 0.000 0.481 207 R N 1.637 122.172 120.500 0.059 0.000 2.621 207 R HA 0.550 4.890 4.340 0.001 0.000 0.292 207 R C -1.556 174.762 176.300 0.030 0.000 0.969 207 R CA -0.564 55.575 56.100 0.064 0.000 0.887 207 R CB 1.255 31.611 30.300 0.094 0.000 1.180 207 R HN 0.196 nan 8.270 nan 0.000 0.450 208 V N 3.134 123.049 119.914 0.003 0.000 2.417 208 V HA 0.397 4.517 4.120 0.001 0.000 0.291 208 V C -0.395 175.561 176.094 -0.230 0.000 1.024 208 V CA -0.680 61.528 62.300 -0.153 0.000 0.861 208 V CB 1.712 33.405 31.823 -0.217 0.000 0.985 208 V HN 0.846 nan 8.190 nan 0.000 0.436 209 S N 3.931 119.465 115.700 -0.276 0.000 2.565 209 S HA 0.805 5.276 4.470 0.001 0.000 0.290 209 S C -1.131 173.167 174.600 -0.502 0.000 1.150 209 S CA -0.519 57.553 58.200 -0.212 0.000 1.058 209 S CB 1.091 64.310 63.200 0.032 0.000 1.032 209 S HN 0.552 nan 8.310 nan 0.000 0.510 210 Y N 0.856 121.121 120.300 -0.058 0.000 2.499 210 Y HA 0.411 4.961 4.550 0.001 0.000 0.347 210 Y C 0.344 176.164 175.900 -0.133 0.000 0.987 210 Y CA -1.224 56.824 58.100 -0.087 0.000 1.044 210 Y CB 1.197 39.631 38.460 -0.043 0.000 1.245 210 Y HN 0.692 nan 8.280 nan 0.000 0.461 211 D N -0.041 120.362 120.400 0.004 0.000 2.511 211 D HA 0.007 4.647 4.640 0.001 0.000 0.276 211 D C 1.023 177.310 176.300 -0.020 0.000 1.220 211 D CA -0.478 53.472 54.000 -0.082 0.000 1.077 211 D CB 0.358 41.078 40.800 -0.134 0.000 1.126 211 D HN 0.580 nan 8.370 nan 0.000 0.583 212 Q N -0.670 119.109 119.800 -0.036 0.000 2.364 212 Q HA -0.130 4.210 4.340 0.001 0.000 0.209 212 Q C -0.292 175.700 176.000 -0.014 0.000 0.977 212 Q CA 1.236 57.029 55.803 -0.017 0.000 0.885 212 Q CB -0.307 28.421 28.738 -0.018 0.000 0.941 212 Q HN 0.482 nan 8.270 nan 0.000 0.464 213 D N 0.730 121.120 120.400 -0.016 0.000 2.402 213 D HA 0.082 4.723 4.640 0.001 0.000 0.216 213 D C -0.423 175.874 176.300 -0.006 0.000 1.128 213 D CA 0.004 53.995 54.000 -0.015 0.000 0.833 213 D CB 0.180 40.968 40.800 -0.021 0.000 0.971 213 D HN 0.105 nan 8.370 nan 0.000 0.503 214 D N 0.015 120.422 120.400 0.011 0.000 2.945 214 D HA -0.159 4.481 4.640 0.001 0.000 0.225 214 D C -0.689 175.682 176.300 0.119 0.000 1.158 214 D CA 0.331 54.350 54.000 0.031 0.000 0.805 214 D CB -0.957 39.804 40.800 -0.064 0.000 1.098 214 D HN 0.040 nan 8.370 nan 0.000 0.426 215 V N 0.245 120.217 119.914 0.096 0.000 2.465 215 V HA 0.673 4.794 4.120 0.001 0.000 0.279 215 V C 1.158 177.298 176.094 0.076 0.000 1.045 215 V CA -0.477 61.872 62.300 0.081 0.000 0.938 215 V CB 1.441 33.260 31.823 -0.007 0.000 0.986 215 V HN 0.374 nan 8.190 nan 0.000 0.467 216 A N 4.860 127.713 122.820 0.055 0.000 2.540 216 A HA 0.337 4.657 4.320 0.001 0.000 0.239 216 A C 0.921 178.409 177.584 -0.159 0.000 1.061 216 A CA 0.204 52.133 52.037 -0.180 0.000 0.758 216 A CB -0.083 18.809 19.000 -0.180 0.000 0.991 216 A HN 0.849 nan 8.150 nan 0.000 0.502 217 I N 0.347 120.780 120.570 -0.227 0.000 2.731 217 I HA 0.104 4.274 4.170 0.001 0.000 0.260 217 I C 0.882 176.998 176.117 -0.003 0.000 1.138 217 I CA 1.073 62.290 61.300 -0.138 0.000 1.461 217 I CB 0.067 37.840 38.000 -0.377 0.000 1.128 217 I HN 0.924 nan 8.210 nan 0.000 0.438 218 E N -0.344 119.818 120.200 -0.063 0.000 2.409 218 E HA 0.273 4.623 4.350 0.001 0.000 0.280 218 E C -1.142 175.437 176.600 -0.035 0.000 1.079 218 E CA -0.899 55.508 56.400 0.010 0.000 0.840 218 E CB 1.171 30.912 29.700 0.068 0.000 1.309 218 E HN -0.207 nan 8.360 nan 0.000 0.447 219 Q N 1.858 121.658 119.800 -0.000 0.000 2.331 219 Q HA 0.389 4.729 4.340 0.001 0.000 0.267 219 Q C -1.454 174.564 176.000 0.030 0.000 1.006 219 Q CA -0.635 55.168 55.803 0.000 0.000 0.818 219 Q CB 1.917 30.654 28.738 -0.002 0.000 1.276 219 Q HN 0.661 nan 8.270 nan 0.000 0.450 220 R N 3.508 124.035 120.500 0.044 0.000 2.439 220 R HA 0.441 4.781 4.340 0.001 0.000 0.310 220 R C -1.009 175.312 176.300 0.035 0.000 0.955 220 R CA -0.496 55.632 56.100 0.046 0.000 0.853 220 R CB 1.264 31.613 30.300 0.082 0.000 1.171 220 R HN 0.563 nan 8.270 nan 0.000 0.449 221 R N 2.815 123.322 120.500 0.012 0.000 2.255 221 R HA 0.343 4.683 4.340 0.001 0.000 0.326 221 R C -1.368 174.913 176.300 -0.031 0.000 0.986 221 R CA -0.309 55.793 56.100 0.004 0.000 0.847 221 R CB 1.448 31.747 30.300 -0.002 0.000 1.111 221 R HN 0.603 nan 8.270 nan 0.000 0.452 222 S N 5.165 120.847 115.700 -0.031 0.000 2.659 222 S HA 0.312 4.782 4.470 0.001 0.000 0.312 222 S C -1.284 173.190 174.600 -0.210 0.000 1.114 222 S CA -0.704 57.397 58.200 -0.166 0.000 1.063 222 S CB 1.461 64.622 63.200 -0.066 0.000 0.996 222 S HN 0.541 nan 8.310 nan 0.000 0.478 223 L N 4.593 125.635 121.223 -0.301 0.000 2.280 223 L HA 0.610 4.950 4.340 0.001 0.000 0.287 223 L C -1.830 174.906 176.870 -0.223 0.000 1.023 223 L CA -0.267 54.491 54.840 -0.137 0.000 0.819 223 L CB 0.144 42.163 42.059 -0.066 0.000 1.212 223 L HN 0.594 nan 8.230 nan 0.000 0.420 224 Y N 3.543 123.963 120.300 0.201 0.000 2.429 224 Y HA 0.545 5.095 4.550 0.001 0.000 0.342 224 Y C 0.321 176.358 175.900 0.228 0.000 1.004 224 Y CA -0.801 57.428 58.100 0.215 0.000 1.075 224 Y CB 1.433 40.056 38.460 0.272 0.000 1.214 224 Y HN 0.397 nan 8.280 nan 0.000 0.455 225 R N 1.063 121.745 120.500 0.303 0.000 2.421 225 R HA 0.063 4.404 4.340 0.001 0.000 0.305 225 R C 1.212 177.647 176.300 0.225 0.000 1.039 225 R CA 0.449 56.661 56.100 0.186 0.000 1.003 225 R CB 0.439 30.808 30.300 0.116 0.000 0.959 225 R HN 1.113 nan 8.270 nan 0.000 0.427 226 G N 2.653 111.523 108.800 0.117 0.000 2.448 226 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 226 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 226 G C 0.771 175.708 174.900 0.061 0.000 1.127 226 G CA 0.731 45.840 45.100 0.015 0.000 0.766 226 G HN 0.713 nan 8.290 nan 0.000 0.552 227 D N -0.317 120.109 120.400 0.044 0.000 2.349 227 D HA 0.016 4.657 4.640 0.001 0.000 0.224 227 D C 1.932 178.250 176.300 0.030 0.000 1.029 227 D CA 0.169 54.185 54.000 0.026 0.000 0.879 227 D CB -0.135 40.672 40.800 0.011 0.000 0.906 227 D HN 0.375 nan 8.370 nan 0.000 0.528 228 R N -1.591 118.939 120.500 0.051 0.000 2.531 228 R HA 0.309 4.650 4.340 0.001 0.000 0.316 228 R C -0.181 176.094 176.300 -0.041 0.000 0.955 228 R CA -0.453 55.654 56.100 0.012 0.000 1.120 228 R CB 0.534 30.848 30.300 0.023 0.000 1.361 228 R HN 0.073 nan 8.270 nan 0.000 0.534 229 M N 0.790 120.381 119.600 -0.014 0.000 2.393 229 M HA 0.359 4.840 4.480 0.001 0.000 0.299 229 M C -1.457 174.716 176.300 -0.211 0.000 1.103 229 M CA -0.475 54.674 55.300 -0.251 0.000 0.910 229 M CB 2.355 34.749 32.600 -0.343 0.000 1.659 229 M HN -0.148 nan 8.290 nan 0.000 0.445 230 T N 4.613 118.880 114.554 -0.479 0.000 2.879 230 T HA 0.657 5.007 4.350 0.001 0.000 0.290 230 T C -1.140 173.167 174.700 -0.655 0.000 0.993 230 T CA -0.254 61.646 62.100 -0.334 0.000 0.975 230 T CB 0.579 69.366 68.868 -0.134 0.000 0.981 230 T HN 0.359 nan 8.240 nan 0.000 0.439 231 F N 2.283 122.016 119.950 -0.362 0.000 2.397 231 F HA 0.633 5.160 4.527 0.001 0.000 0.331 231 F C 1.300 176.989 175.800 -0.185 0.000 1.090 231 F CA -0.587 57.193 58.000 -0.367 0.000 1.065 231 F CB 1.530 40.244 39.000 -0.477 0.000 1.184 231 F HN 0.515 nan 8.300 nan 0.000 0.499 232 T N -0.323 114.249 114.554 0.029 0.000 2.907 232 T HA 0.896 5.247 4.350 0.001 0.000 0.292 232 T C -1.055 173.662 174.700 0.028 0.000 1.043 232 T CA -0.925 61.184 62.100 0.014 0.000 1.003 232 T CB 1.817 70.673 68.868 -0.019 0.000 1.084 232 T HN 0.899 nan 8.240 nan 0.000 0.483 233 A N 1.785 124.614 122.820 0.014 0.000 2.408 233 A HA 0.692 5.013 4.320 0.001 0.000 0.295 233 A C -0.901 176.672 177.584 -0.019 0.000 1.040 233 A CA -0.764 51.278 52.037 0.009 0.000 0.707 233 A CB 1.635 20.641 19.000 0.011 0.000 1.235 233 A HN 0.893 nan 8.150 nan 0.000 0.418 234 V N 3.805 123.702 119.914 -0.029 0.000 2.370 234 V HA 0.539 4.659 4.120 0.001 0.000 0.283 234 V C 0.034 176.043 176.094 -0.142 0.000 1.023 234 V CA 0.018 62.259 62.300 -0.099 0.000 0.857 234 V CB 1.099 32.873 31.823 -0.083 0.000 0.985 234 V HN 0.937 nan 8.190 nan 0.000 0.443 235 M N 4.778 124.249 119.600 -0.214 0.000 2.535 235 M HA 0.607 5.088 4.480 0.001 0.000 0.314 235 M C -1.037 175.073 176.300 -0.316 0.000 1.153 235 M CA -0.552 54.645 55.300 -0.171 0.000 0.924 235 M CB 2.217 34.783 32.600 -0.057 0.000 1.710 235 M HN 0.596 nan 8.290 nan 0.000 0.451 236 H N 0.533 119.610 119.070 0.013 0.000 2.538 236 H HA 0.582 5.139 4.556 0.001 0.000 0.353 236 H C -0.439 174.895 175.328 0.010 0.000 1.109 236 H CA -0.642 55.412 56.048 0.011 0.000 1.192 236 H CB 1.708 31.476 29.762 0.011 0.000 1.555 236 H HN 0.892 nan 8.280 nan 0.000 0.518 237 A N 0.000 122.892 122.820 0.120 0.000 2.254 237 A HA 0.000 4.320 4.320 0.001 0.000 0.244 237 A CA 0.000 52.082 52.037 0.075 0.000 0.836 237 A CB 0.000 19.030 19.000 0.051 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486