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_G 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 0.000 174.601 174.600 0.001 0.000 1.055 83 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 83 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 84 D N 2.395 122.797 120.400 0.003 0.000 2.456 84 D HA 0.578 5.213 4.640 -0.009 0.000 0.219 84 D C -0.156 176.151 176.300 0.012 0.000 1.126 84 D CA 0.164 54.169 54.000 0.008 0.000 0.890 84 D CB 1.196 42.001 40.800 0.010 0.000 1.025 84 D HN 0.625 nan 8.370 nan 0.000 0.511 85 A N 4.297 127.122 122.820 0.008 0.000 2.401 85 A HA 0.355 4.669 4.320 -0.009 0.000 0.259 85 A C 0.128 177.718 177.584 0.010 0.000 1.103 85 A CA -0.270 51.770 52.037 0.004 0.000 0.789 85 A CB 0.608 19.609 19.000 0.002 0.000 1.035 85 A HN 0.594 nan 8.150 nan 0.000 0.491 86 K N 2.051 122.454 120.400 0.005 0.000 2.427 86 K HA 0.458 4.772 4.320 -0.009 0.000 0.252 86 K C -0.870 175.739 176.600 0.015 0.000 0.931 86 K CA -0.598 55.702 56.287 0.022 0.000 0.793 86 K CB 1.368 33.900 32.500 0.053 0.000 1.211 86 K HN 0.806 nan 8.250 nan 0.000 0.426 87 R N 3.650 124.164 120.500 0.023 0.000 2.338 87 R HA 0.445 4.779 4.340 -0.009 0.000 0.317 87 R C -0.852 175.471 176.300 0.039 0.000 0.968 87 R CA -0.832 55.282 56.100 0.023 0.000 0.849 87 R CB 0.844 31.154 30.300 0.016 0.000 1.128 87 R HN 0.406 nan 8.270 nan 0.000 0.448 88 I N 1.492 122.094 120.570 0.053 0.000 2.545 88 I HA 0.190 4.354 4.170 -0.009 0.000 0.292 88 I C 0.157 176.322 176.117 0.081 0.000 1.040 88 I CA -0.701 60.644 61.300 0.076 0.000 1.068 88 I CB 1.886 39.960 38.000 0.122 0.000 1.251 88 I HN 0.390 nan 8.210 nan 0.000 0.424 89 E N 2.829 123.091 120.200 0.102 0.000 2.413 89 E HA 0.430 4.774 4.350 -0.009 0.000 0.263 89 E C 0.136 176.847 176.600 0.186 0.000 1.015 89 E CA -0.047 56.425 56.400 0.119 0.000 0.916 89 E CB 0.665 30.489 29.700 0.206 0.000 0.947 89 E HN 0.819 nan 8.360 nan 0.000 0.440 90 G N 1.846 110.686 108.800 0.067 0.000 2.453 90 G HA2 0.612 4.566 3.960 -0.009 0.000 0.323 90 G HA3 0.612 4.566 3.960 -0.009 0.000 0.323 90 G C -1.287 173.630 174.900 0.029 0.000 1.198 90 G CA -0.383 44.791 45.100 0.124 0.000 0.959 90 G HN 0.297 nan 8.290 nan 0.000 0.482 91 F N -0.838 119.103 119.950 -0.015 0.000 2.664 91 F HA 0.713 5.234 4.527 -0.010 0.000 0.317 91 F C 0.374 176.171 175.800 -0.006 0.000 1.108 91 F CA -0.724 57.271 58.000 -0.009 0.000 0.957 91 F CB 2.532 41.527 39.000 -0.009 0.000 1.365 91 F HN 0.628 nan 8.300 nan 0.000 0.475 92 T N -0.024 114.659 114.554 0.215 0.000 2.893 92 T HA 0.751 5.095 4.350 -0.009 0.000 0.291 92 T C -1.772 172.999 174.700 0.119 0.000 1.028 92 T CA -0.713 61.462 62.100 0.125 0.000 0.995 92 T CB 1.834 70.746 68.868 0.074 0.000 1.051 92 T HN 0.582 nan 8.240 nan 0.000 0.470 93 L N 2.128 123.400 121.223 0.081 0.000 2.349 93 L HA 0.830 5.165 4.340 -0.009 0.000 0.278 93 L C -0.570 176.324 176.870 0.040 0.000 0.996 93 L CA 0.004 54.873 54.840 0.050 0.000 0.825 93 L CB 1.575 43.642 42.059 0.013 0.000 1.243 93 L HN 1.017 nan 8.230 nan 0.000 0.412 94 S N 3.759 119.480 115.700 0.034 0.000 2.543 94 S HA 0.438 4.902 4.470 -0.009 0.000 0.271 94 S C -0.329 174.284 174.600 0.022 0.000 1.148 94 S CA -0.394 57.823 58.200 0.028 0.000 0.914 94 S CB 0.996 64.215 63.200 0.031 0.000 1.096 94 S HN 0.762 nan 8.310 nan 0.000 0.471 95 E N 1.860 122.071 120.200 0.018 0.000 2.403 95 E HA -0.219 4.125 4.350 -0.009 0.000 0.241 95 E C -0.286 176.321 176.600 0.012 0.000 1.201 95 E CA 1.179 57.587 56.400 0.014 0.000 0.721 95 E CB -1.133 28.576 29.700 0.014 0.000 1.245 95 E HN 0.890 nan 8.360 nan 0.000 0.392 96 E N -1.622 118.584 120.200 0.010 0.000 2.971 96 E HA -0.227 4.117 4.350 -0.009 0.000 0.278 96 E C -0.237 176.370 176.600 0.010 0.000 1.009 96 E CA 1.163 57.567 56.400 0.006 0.000 0.862 96 E CB -0.517 29.186 29.700 0.005 0.000 1.436 96 E HN 0.412 nan 8.360 nan 0.000 0.434 97 I N 1.065 121.647 120.570 0.019 0.000 2.465 97 I HA 0.286 4.451 4.170 -0.009 0.000 0.291 97 I C -0.252 175.893 176.117 0.047 0.000 1.014 97 I CA -1.115 60.202 61.300 0.029 0.000 1.093 97 I CB 1.287 39.304 38.000 0.029 0.000 1.267 97 I HN -0.093 nan 8.210 nan 0.000 0.431 98 L N 7.101 128.361 121.223 0.061 0.000 2.292 98 L HA 0.399 4.733 4.340 -0.009 0.000 0.284 98 L C -0.262 176.717 176.870 0.181 0.000 1.065 98 L CA 0.077 54.986 54.840 0.114 0.000 0.806 98 L CB 0.845 42.944 42.059 0.067 0.000 1.175 98 L HN 0.530 nan 8.230 nan 0.000 0.431 99 K N 2.897 123.429 120.400 0.220 0.000 2.471 99 K HA 0.504 4.818 4.320 -0.009 0.000 0.252 99 K C -0.539 176.082 176.600 0.034 0.000 0.938 99 K CA -0.460 55.907 56.287 0.132 0.000 0.796 99 K CB 1.582 34.116 32.500 0.056 0.000 1.161 99 K HN 0.620 nan 8.250 nan 0.000 0.425 100 S N 2.718 118.297 115.700 -0.201 0.000 2.566 100 S HA 0.048 4.513 4.470 -0.009 0.000 0.280 100 S C -0.274 174.118 174.600 -0.347 0.000 1.343 100 S CA 0.339 58.154 58.200 -0.642 0.000 1.036 100 S CB 0.445 63.334 63.200 -0.518 0.000 0.866 100 S HN 0.826 nan 8.310 nan 0.000 0.526 101 D N 0.679 120.857 120.400 -0.370 0.000 2.946 101 D HA 0.242 4.876 4.640 -0.009 0.000 0.337 101 D C -1.130 175.082 176.300 -0.146 0.000 1.332 101 D CA -0.649 53.246 54.000 -0.175 0.000 0.935 101 D CB 0.997 41.742 40.800 -0.091 0.000 1.440 101 D HN 0.659 nan 8.370 nan 0.000 0.540 102 K N 1.008 121.361 120.400 -0.078 0.000 2.485 102 K HA 0.051 4.365 4.320 -0.009 0.000 0.277 102 K C 0.428 177.001 176.600 -0.045 0.000 0.990 102 K CA 0.183 56.437 56.287 -0.054 0.000 0.994 102 K CB 0.555 33.038 32.500 -0.029 0.000 0.906 102 K HN 0.274 nan 8.250 nan 0.000 0.488 103 Q N 1.119 120.898 119.800 -0.035 0.000 2.454 103 Q HA 0.136 4.470 4.340 -0.009 0.000 0.247 103 Q C -0.747 175.254 176.000 0.003 0.000 1.028 103 Q CA -0.237 55.558 55.803 -0.013 0.000 0.910 103 Q CB 0.602 29.335 28.738 -0.010 0.000 1.276 103 Q HN 0.225 nan 8.270 nan 0.000 0.489 104 L N 0.488 121.725 121.223 0.022 0.000 2.346 104 L HA 0.347 4.681 4.340 -0.009 0.000 0.276 104 L C -0.804 176.074 176.870 0.013 0.000 1.006 104 L CA 0.141 54.995 54.840 0.024 0.000 0.817 104 L CB 2.174 44.266 42.059 0.055 0.000 1.272 104 L HN 0.437 nan 8.230 nan 0.000 0.421 105 S N 2.763 118.455 115.700 -0.014 0.000 2.438 105 S HA 0.755 5.220 4.470 -0.009 0.000 0.293 105 S C -0.787 173.756 174.600 -0.096 0.000 1.141 105 S CA -0.325 57.856 58.200 -0.033 0.000 1.080 105 S CB 0.681 63.867 63.200 -0.024 0.000 0.978 105 S HN 0.485 nan 8.310 nan 0.000 0.479 106 V N 4.310 124.144 119.914 -0.133 0.000 3.078 106 V HA 0.481 4.596 4.120 -0.009 0.000 0.311 106 V C -0.739 175.229 176.094 -0.210 0.000 1.138 106 V CA -0.924 61.162 62.300 -0.357 0.000 1.007 106 V CB 2.284 33.789 31.823 -0.529 0.000 1.045 106 V HN 0.885 nan 8.190 nan 0.000 0.432 107 D N 2.375 122.685 120.400 -0.150 0.000 2.283 107 D HA 0.426 5.060 4.640 -0.009 0.000 0.248 107 D C 0.792 177.106 176.300 0.023 0.000 1.072 107 D CA 0.303 54.332 54.000 0.048 0.000 0.929 107 D CB 2.396 43.286 40.800 0.150 0.000 1.182 107 D HN 0.639 nan 8.370 nan 0.000 0.433 108 A N 2.930 125.770 122.820 0.033 0.000 2.067 108 A HA -0.169 4.145 4.320 -0.009 0.000 0.219 108 A C 1.868 179.431 177.584 -0.035 0.000 1.158 108 A CA 1.180 53.251 52.037 0.057 0.000 0.661 108 A CB -0.393 18.651 19.000 0.072 0.000 0.801 108 A HN 0.726 nan 8.150 nan 0.000 0.452 109 Q N -1.544 118.220 119.800 -0.060 0.000 2.443 109 Q HA -0.117 4.217 4.340 -0.009 0.000 0.213 109 Q C 1.241 177.067 176.000 -0.291 0.000 0.982 109 Q CA 1.079 56.800 55.803 -0.136 0.000 0.894 109 Q CB -0.343 28.307 28.738 -0.146 0.000 0.947 109 Q HN 0.808 nan 8.270 nan 0.000 0.480 110 F N -0.740 118.799 119.950 -0.686 0.000 2.325 110 F HA -0.049 4.473 4.527 -0.010 0.000 0.299 110 F C 0.290 175.471 175.800 -1.032 0.000 1.090 110 F CA 0.513 57.866 58.000 -1.078 0.000 1.392 110 F CB 0.413 38.259 39.000 -1.924 0.000 1.053 110 F HN -0.081 nan 8.300 nan 0.000 0.521 111 F N -0.490 119.488 119.950 0.046 0.000 2.449 111 F HA 0.236 4.757 4.527 -0.009 0.000 0.342 111 F C 1.306 177.103 175.800 -0.005 0.000 1.127 111 F CA -0.876 57.127 58.000 0.004 0.000 0.975 111 F CB 0.954 39.951 39.000 -0.005 0.000 1.146 111 F HN -0.224 nan 8.300 nan 0.000 0.444 112 T N -0.299 114.336 114.554 0.134 0.000 2.674 112 T HA -0.099 4.245 4.350 -0.009 0.000 0.265 112 T C 0.670 175.421 174.700 0.085 0.000 1.039 112 T CA 0.890 63.033 62.100 0.070 0.000 1.150 112 T CB -0.280 68.615 68.868 0.045 0.000 0.864 112 T HN 0.392 nan 8.240 nan 0.000 0.427 113 K N 2.410 122.868 120.400 0.098 0.000 2.118 113 K HA 0.469 4.784 4.320 -0.009 0.000 0.264 113 K C -2.907 173.746 176.600 0.090 0.000 1.000 113 K CA -2.228 54.100 56.287 0.067 0.000 0.929 113 K CB 0.446 32.969 32.500 0.038 0.000 1.021 113 K HN 0.130 nan 8.250 nan 0.000 0.463 114 P HA 0.031 nan 4.420 nan 0.000 0.271 114 P C -1.117 176.183 177.300 -0.001 0.000 1.226 114 P CA -0.340 62.794 63.100 0.057 0.000 0.765 114 P CB 0.432 32.155 31.700 0.038 0.000 0.835 115 L N 4.438 125.635 121.223 -0.042 0.000 2.352 115 L HA 0.184 4.519 4.340 -0.009 0.000 0.272 115 L C 1.002 177.806 176.870 -0.111 0.000 1.109 115 L CA 0.482 55.197 54.840 -0.208 0.000 0.952 115 L CB -0.433 41.222 42.059 -0.673 0.000 1.314 115 L HN 0.360 nan 8.230 nan 0.000 0.427 116 T N 0.317 114.833 114.554 -0.063 0.000 2.684 116 T HA -0.012 4.332 4.350 -0.009 0.000 0.253 116 T C 0.420 175.100 174.700 -0.033 0.000 1.057 116 T CA 0.557 62.639 62.100 -0.030 0.000 1.162 116 T CB -0.120 68.740 68.868 -0.013 0.000 0.868 116 T HN 0.407 nan 8.240 nan 0.000 0.409 117 D N 2.055 122.433 120.400 -0.037 0.000 2.479 117 D HA 0.494 5.128 4.640 -0.009 0.000 0.218 117 D C -0.162 176.109 176.300 -0.049 0.000 1.131 117 D CA -0.144 53.841 54.000 -0.025 0.000 0.916 117 D CB 0.086 40.879 40.800 -0.012 0.000 1.022 117 D HN 0.428 nan 8.370 nan 0.000 0.515 118 G N 2.125 110.895 108.800 -0.050 0.000 2.473 118 G HA2 0.685 4.639 3.960 -0.009 0.000 0.321 118 G HA3 0.685 4.639 3.960 -0.009 0.000 0.321 118 G C -0.557 174.340 174.900 -0.005 0.000 1.200 118 G CA -0.653 44.406 45.100 -0.069 0.000 0.963 118 G HN 0.371 nan 8.290 nan 0.000 0.483 119 M N 0.259 119.850 119.600 -0.015 0.000 2.591 119 M HA 0.646 5.120 4.480 -0.009 0.000 0.306 119 M C -0.369 175.944 176.300 0.020 0.000 1.190 119 M CA -0.812 54.501 55.300 0.020 0.000 0.889 119 M CB 2.891 35.410 32.600 -0.134 0.000 1.728 119 M HN 0.591 nan 8.290 nan 0.000 0.458 120 A N 2.517 125.368 122.820 0.052 0.000 2.310 120 A HA 0.766 5.081 4.320 -0.009 0.000 0.304 120 A C -1.209 176.365 177.584 -0.017 0.000 1.231 120 A CA -0.519 51.455 52.037 -0.104 0.000 0.799 120 A CB 0.232 19.200 19.000 -0.054 0.000 1.162 120 A HN 0.661 nan 8.150 nan 0.000 0.486 121 I N 2.005 122.540 120.570 -0.059 0.000 2.307 121 I HA 0.344 4.508 4.170 -0.009 0.000 0.289 121 I C 0.596 176.762 176.117 0.081 0.000 1.021 121 I CA -0.167 61.162 61.300 0.048 0.000 1.224 121 I CB 1.393 39.407 38.000 0.023 0.000 1.376 121 I HN 0.684 nan 8.210 nan 0.000 0.470 122 R N 4.383 124.933 120.500 0.084 0.000 2.267 122 R HA 0.580 4.914 4.340 -0.009 0.000 0.319 122 R C -0.568 175.801 176.300 0.116 0.000 1.067 122 R CA 0.207 56.354 56.100 0.079 0.000 0.936 122 R CB 0.546 30.882 30.300 0.061 0.000 1.006 122 R HN 0.636 nan 8.270 nan 0.000 0.452 123 S N 3.484 119.281 115.700 0.161 0.000 2.603 123 S HA 0.148 4.612 4.470 -0.009 0.000 0.274 123 S C -1.300 173.395 174.600 0.158 0.000 1.168 123 S CA -0.674 57.620 58.200 0.157 0.000 0.963 123 S CB 0.795 64.094 63.200 0.166 0.000 1.078 123 S HN 0.801 nan 8.310 nan 0.000 0.477 124 E N 2.623 122.880 120.200 0.095 0.000 2.183 124 E HA -0.243 4.102 4.350 -0.009 0.000 0.196 124 E C 0.907 177.540 176.600 0.055 0.000 1.364 124 E CA 1.185 57.629 56.400 0.072 0.000 0.700 124 E CB -1.760 27.985 29.700 0.076 0.000 1.106 124 E HN 1.585 nan 8.360 nan 0.000 0.347 125 G N -0.031 108.793 108.800 0.040 0.000 2.155 125 G HA2 -0.366 3.588 3.960 -0.009 0.000 0.257 125 G HA3 -0.366 3.588 3.960 -0.009 0.000 0.257 125 G C 0.265 175.149 174.900 -0.027 0.000 0.983 125 G CA 1.224 46.330 45.100 0.010 0.000 0.676 125 G HN 0.391 nan 8.290 nan 0.000 0.528 126 K N -1.057 119.329 120.400 -0.023 0.000 2.433 126 K HA 0.806 5.121 4.320 -0.009 0.000 0.252 126 K C -0.581 175.943 176.600 -0.127 0.000 1.015 126 K CA -1.057 55.145 56.287 -0.141 0.000 0.860 126 K CB 1.972 34.301 32.500 -0.284 0.000 1.359 126 K HN 0.082 nan 8.250 nan 0.000 0.452 127 I N 2.288 122.726 120.570 -0.219 0.000 2.439 127 I HA 0.257 4.421 4.170 -0.009 0.000 0.283 127 I C -1.310 174.478 176.117 -0.548 0.000 1.023 127 I CA -0.697 60.447 61.300 -0.260 0.000 1.100 127 I CB 0.956 38.861 38.000 -0.159 0.000 1.238 127 I HN 0.439 nan 8.210 nan 0.000 0.445 128 Y N 5.727 125.841 120.300 -0.310 0.000 2.327 128 Y HA 0.389 4.934 4.550 -0.008 0.000 0.336 128 Y C -0.293 175.335 175.900 -0.453 0.000 1.035 128 Y CA -0.234 57.717 58.100 -0.249 0.000 1.165 128 Y CB 0.786 39.170 38.460 -0.126 0.000 1.181 128 Y HN 0.319 nan 8.280 nan 0.000 0.494 129 F N 2.991 123.036 119.950 0.158 0.000 2.391 129 F HA 0.480 5.002 4.527 -0.009 0.000 0.359 129 F C -0.234 175.549 175.800 -0.028 0.000 1.122 129 F CA -0.827 57.210 58.000 0.061 0.000 1.120 129 F CB 0.666 39.738 39.000 0.120 0.000 1.142 129 F HN 0.088 nan 8.300 nan 0.000 0.483 130 V N 2.379 122.301 119.914 0.014 0.000 2.581 130 V HA 0.262 4.376 4.120 -0.009 0.000 0.303 130 V C -0.623 175.399 176.094 -0.120 0.000 1.041 130 V CA -0.783 61.473 62.300 -0.073 0.000 0.907 130 V CB 2.013 33.776 31.823 -0.100 0.000 0.994 130 V HN 0.533 nan 8.190 nan 0.000 0.442 131 D N 2.925 123.228 120.400 -0.163 0.000 2.467 131 D HA 0.269 4.903 4.640 -0.009 0.000 0.220 131 D C 0.910 177.142 176.300 -0.114 0.000 1.103 131 D CA -0.382 53.525 54.000 -0.154 0.000 0.886 131 D CB 1.184 41.878 40.800 -0.177 0.000 1.025 131 D HN 0.462 nan 8.370 nan 0.000 0.514 132 K N 1.618 121.975 120.400 -0.070 0.000 2.360 132 K HA -0.102 4.212 4.320 -0.009 0.000 0.201 132 K C 1.120 177.729 176.600 0.014 0.000 1.046 132 K CA 0.858 57.131 56.287 -0.023 0.000 0.945 132 K CB 0.320 32.805 32.500 -0.026 0.000 0.750 132 K HN 0.322 nan 8.250 nan 0.000 0.464 133 Q N -0.187 119.613 119.800 -0.001 0.000 2.319 133 Q HA 0.228 4.562 4.340 -0.009 0.000 0.202 133 Q C -0.023 176.007 176.000 0.050 0.000 0.896 133 Q CA 0.002 55.821 55.803 0.026 0.000 0.942 133 Q CB 0.562 29.305 28.738 0.010 0.000 1.083 133 Q HN 0.238 nan 8.270 nan 0.000 0.510 134 A N 1.749 124.590 122.820 0.035 0.000 2.565 134 A HA 0.239 4.553 4.320 -0.009 0.000 0.237 134 A C 0.535 178.276 177.584 0.262 0.000 1.053 134 A CA 0.097 52.174 52.037 0.066 0.000 0.755 134 A CB 0.124 19.038 19.000 -0.143 0.000 0.980 134 A HN 0.291 nan 8.150 nan 0.000 0.506 135 S N 2.999 118.837 115.700 0.230 0.000 2.610 135 S HA 0.495 4.959 4.470 -0.009 0.000 0.273 135 S C 0.196 175.012 174.600 0.360 0.000 1.274 135 S CA -0.895 57.440 58.200 0.225 0.000 1.023 135 S CB 0.805 64.079 63.200 0.123 0.000 0.962 135 S HN 0.743 nan 8.310 nan 0.000 0.523 136 L N 3.095 124.411 121.223 0.155 0.000 2.584 136 L HA 0.193 4.528 4.340 -0.009 0.000 0.272 136 L C 0.123 177.071 176.870 0.129 0.000 1.195 136 L CA 0.528 55.351 54.840 -0.028 0.000 0.920 136 L CB -0.065 41.873 42.059 -0.202 0.000 1.173 136 L HN 1.123 nan 8.230 nan 0.000 0.489 137 S N 2.129 118.007 115.700 0.296 0.000 2.547 137 S HA 0.306 4.771 4.470 -0.009 0.000 0.270 137 S C -1.113 173.680 174.600 0.320 0.000 1.150 137 S CA -1.208 57.139 58.200 0.247 0.000 0.850 137 S CB 1.629 64.972 63.200 0.239 0.000 1.118 137 S HN 0.521 nan 8.310 nan 0.000 0.461 138 D N 1.003 121.514 120.400 0.185 0.000 2.571 138 D HA 0.527 5.161 4.640 -0.009 0.000 0.231 138 D C 0.826 177.284 176.300 0.264 0.000 1.133 138 D CA 2.189 56.296 54.000 0.178 0.000 0.862 138 D CB 0.476 41.334 40.800 0.096 0.000 1.179 138 D HN 1.086 nan 8.370 nan 0.000 0.474 139 G N 0.214 109.200 108.800 0.310 0.000 2.344 139 G HA2 0.272 4.226 3.960 -0.009 0.000 0.282 139 G HA3 0.272 4.226 3.960 -0.009 0.000 0.282 139 G C -1.895 173.175 174.900 0.283 0.000 1.281 139 G CA -1.017 44.226 45.100 0.238 0.000 0.877 139 G HN 0.417 nan 8.290 nan 0.000 0.494 140 L N 0.128 121.408 121.223 0.095 0.000 2.275 140 L HA 0.865 5.199 4.340 -0.009 0.000 0.288 140 L C -1.218 175.636 176.870 -0.027 0.000 1.046 140 L CA -0.686 54.207 54.840 0.088 0.000 0.805 140 L CB 0.597 42.682 42.059 0.044 0.000 1.193 140 L HN 0.550 nan 8.230 nan 0.000 0.426 141 W N 4.449 125.728 121.300 -0.035 0.000 2.962 141 W HA 0.538 5.192 4.660 -0.009 0.000 0.341 141 W C -1.104 175.362 176.519 -0.088 0.000 1.155 141 W CA -0.760 56.556 57.345 -0.049 0.000 1.165 141 W CB 1.407 30.843 29.460 -0.040 0.000 1.435 141 W HN 0.228 nan 8.180 nan 0.000 0.546 142 L N 3.817 125.140 121.223 0.165 0.000 2.276 142 L HA 0.742 5.076 4.340 -0.009 0.000 0.286 142 L C -0.317 176.610 176.870 0.095 0.000 1.061 142 L CA -0.705 54.155 54.840 0.033 0.000 0.807 142 L CB 0.360 42.391 42.059 -0.046 0.000 1.177 142 L HN 0.301 nan 8.230 nan 0.000 0.429 143 V N 1.372 121.308 119.914 0.037 0.000 3.102 143 V HA 0.724 4.838 4.120 -0.009 0.000 0.312 143 V C -1.353 174.743 176.094 0.002 0.000 1.135 143 V CA -0.757 61.559 62.300 0.027 0.000 1.022 143 V CB 2.113 33.948 31.823 0.020 0.000 1.056 143 V HN 0.766 nan 8.190 nan 0.000 0.436 144 D N 1.999 122.399 120.400 -0.000 0.000 2.505 144 D HA 0.506 5.140 4.640 -0.009 0.000 0.250 144 D C -0.953 175.348 176.300 0.001 0.000 1.164 144 D CA -0.270 53.729 54.000 -0.003 0.000 0.870 144 D CB 1.270 42.065 40.800 -0.008 0.000 1.160 144 D HN 0.705 nan 8.370 nan 0.000 0.549 145 I N 2.811 123.387 120.570 0.009 0.000 2.382 145 I HA 0.187 4.352 4.170 -0.009 0.000 0.286 145 I C 0.433 176.547 176.117 -0.005 0.000 1.002 145 I CA -0.660 60.647 61.300 0.012 0.000 1.135 145 I CB 1.300 39.327 38.000 0.044 0.000 1.288 145 I HN 0.376 nan 8.210 nan 0.000 0.448 146 E N 4.627 124.819 120.200 -0.014 0.000 2.238 146 E HA -0.294 4.051 4.350 -0.009 0.000 0.219 146 E C 1.160 177.751 176.600 -0.014 0.000 1.275 146 E CA 0.702 57.090 56.400 -0.020 0.000 0.714 146 E CB -1.008 28.672 29.700 -0.032 0.000 1.154 146 E HN 1.207 nan 8.360 nan 0.000 0.363 147 G N -1.272 107.523 108.800 -0.008 0.000 2.299 147 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.237 147 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.237 147 G C 0.429 175.328 174.900 -0.002 0.000 1.027 147 G CA 0.037 45.134 45.100 -0.004 0.000 0.619 147 G HN 1.041 nan 8.290 nan 0.000 0.513 148 A N 0.498 123.317 122.820 -0.002 0.000 2.409 148 A HA 0.699 5.013 4.320 -0.009 0.000 0.267 148 A C 0.186 177.772 177.584 0.002 0.000 1.127 148 A CA 0.081 52.119 52.037 0.002 0.000 0.795 148 A CB 0.189 19.191 19.000 0.003 0.000 1.061 148 A HN 0.756 nan 8.150 nan 0.000 0.502 149 I N 2.806 123.374 120.570 -0.002 0.000 2.354 149 I HA 0.471 4.636 4.170 -0.009 0.000 0.292 149 I C 0.484 176.589 176.117 -0.021 0.000 0.989 149 I CA 0.206 61.498 61.300 -0.013 0.000 1.188 149 I CB 1.778 39.766 38.000 -0.020 0.000 1.342 149 I HN 0.802 nan 8.210 nan 0.000 0.457 150 S N 6.364 122.047 115.700 -0.028 0.000 2.625 150 S HA 0.610 5.074 4.470 -0.009 0.000 0.271 150 S C -1.037 173.519 174.600 -0.073 0.000 1.161 150 S CA -0.980 57.191 58.200 -0.049 0.000 0.820 150 S CB 1.681 64.869 63.200 -0.019 0.000 1.137 150 S HN 0.294 nan 8.310 nan 0.000 0.470 151 I N 2.253 122.746 120.570 -0.129 0.000 2.304 151 I HA 0.543 4.708 4.170 -0.009 0.000 0.291 151 I C 0.079 176.150 176.117 -0.076 0.000 1.018 151 I CA -0.300 60.901 61.300 -0.165 0.000 1.260 151 I CB 0.526 38.295 38.000 -0.385 0.000 1.390 151 I HN 0.577 nan 8.210 nan 0.000 0.475 152 R N 3.472 123.967 120.500 -0.009 0.000 2.808 152 R HA 0.424 4.758 4.340 -0.009 0.000 0.272 152 R C -0.706 175.630 176.300 0.059 0.000 0.995 152 R CA -1.129 54.968 56.100 -0.004 0.000 0.917 152 R CB 1.956 32.229 30.300 -0.045 0.000 1.217 152 R HN 0.446 nan 8.270 nan 0.000 0.471 153 E N 1.772 121.995 120.200 0.038 0.000 2.167 153 E HA 0.327 4.671 4.350 -0.009 0.000 0.284 153 E C -0.843 175.798 176.600 0.068 0.000 1.016 153 E CA -0.190 56.264 56.400 0.089 0.000 0.817 153 E CB 0.525 30.267 29.700 0.070 0.000 1.080 153 E HN 0.355 nan 8.360 nan 0.000 0.397 154 L N 3.900 125.190 121.223 0.113 0.000 2.317 154 L HA 0.558 4.892 4.340 -0.009 0.000 0.281 154 L C -0.372 176.527 176.870 0.048 0.000 1.024 154 L CA -0.754 54.098 54.840 0.021 0.000 0.810 154 L CB 2.091 44.079 42.059 -0.118 0.000 1.240 154 L HN 0.503 nan 8.230 nan 0.000 0.427 155 T N 2.046 116.622 114.554 0.037 0.000 2.890 155 T HA 0.282 4.626 4.350 -0.009 0.000 0.295 155 T C -0.381 174.328 174.700 0.014 0.000 0.993 155 T CA -0.836 61.284 62.100 0.033 0.000 0.979 155 T CB 1.401 70.282 68.868 0.022 0.000 0.967 155 T HN 0.381 nan 8.240 nan 0.000 0.441 156 K N 3.033 123.431 120.400 -0.003 0.000 2.401 156 K HA 0.433 4.747 4.320 -0.009 0.000 0.278 156 K C -0.457 176.142 176.600 -0.000 0.000 1.018 156 K CA -0.161 56.118 56.287 -0.013 0.000 0.981 156 K CB 0.631 33.119 32.500 -0.020 0.000 0.933 156 K HN 0.451 nan 8.250 nan 0.000 0.477 157 L N 4.248 125.473 121.223 0.002 0.000 2.354 157 L HA 0.430 4.764 4.340 -0.009 0.000 0.269 157 L C -2.102 174.769 176.870 0.002 0.000 1.005 157 L CA -2.627 52.217 54.840 0.007 0.000 0.819 157 L CB 1.803 43.876 42.059 0.023 0.000 1.311 157 L HN 0.496 nan 8.230 nan 0.000 0.423 158 P HA -0.017 nan 4.420 nan 0.000 0.263 158 P C 0.548 177.848 177.300 0.001 0.000 1.175 158 P CA 0.702 63.802 63.100 0.000 0.000 0.761 158 P CB 0.687 32.387 31.700 0.001 0.000 0.794 159 G N 3.011 111.810 108.800 -0.002 0.000 2.141 159 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.195 159 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.195 159 G C 0.363 175.259 174.900 -0.006 0.000 1.012 159 G CA -0.297 44.801 45.100 -0.003 0.000 0.696 159 G HN 0.583 nan 8.290 nan 0.000 0.508 160 R N -1.725 118.768 120.500 -0.011 0.000 3.416 160 R HA -0.154 4.181 4.340 -0.009 0.000 0.263 160 R C 0.530 176.818 176.300 -0.019 0.000 1.053 160 R CA 1.750 57.838 56.100 -0.019 0.000 0.705 160 R CB -1.570 28.718 30.300 -0.020 0.000 1.124 160 R HN 0.611 nan 8.270 nan 0.000 0.444 161 K N 0.441 120.834 120.400 -0.012 0.000 2.258 161 K HA 0.677 4.992 4.320 -0.009 0.000 0.236 161 K C 0.607 177.201 176.600 -0.009 0.000 1.008 161 K CA -0.783 55.502 56.287 -0.004 0.000 0.869 161 K CB 1.594 34.100 32.500 0.011 0.000 1.171 161 K HN 0.029 nan 8.250 nan 0.000 0.447 162 L N 0.602 121.823 121.223 -0.002 0.000 2.409 162 L HA 0.301 4.635 4.340 -0.009 0.000 0.262 162 L C -0.522 176.353 176.870 0.008 0.000 0.992 162 L CA -0.895 53.937 54.840 -0.012 0.000 0.817 162 L CB 2.284 44.307 42.059 -0.060 0.000 1.350 162 L HN 0.572 nan 8.230 nan 0.000 0.411 163 H N 2.495 121.515 119.070 -0.083 0.000 2.467 163 H HA 0.518 5.070 4.556 -0.008 0.000 0.326 163 H C -1.652 173.557 175.328 -0.199 0.000 1.094 163 H CA -0.426 55.555 56.048 -0.112 0.000 1.253 163 H CB 1.951 31.668 29.762 -0.076 0.000 1.439 163 H HN 0.255 nan 8.280 nan 0.000 0.479 164 V N 4.970 124.448 119.914 -0.727 0.000 2.350 164 V HA 0.523 4.637 4.120 -0.009 0.000 0.285 164 V C 0.113 175.783 176.094 -0.707 0.000 1.014 164 V CA -0.570 61.316 62.300 -0.690 0.000 0.831 164 V CB 0.664 31.860 31.823 -1.045 0.000 1.000 164 V HN 0.901 nan 8.190 nan 0.000 0.433 165 A N 3.186 125.833 122.820 -0.288 0.000 2.354 165 A HA 0.967 5.282 4.320 -0.009 0.000 0.321 165 A C 0.947 178.475 177.584 -0.093 0.000 1.125 165 A CA 0.147 52.096 52.037 -0.147 0.000 0.799 165 A CB 1.758 20.791 19.000 0.056 0.000 1.293 165 A HN 1.669 nan 8.150 nan 0.000 0.452 166 G N -0.553 108.217 108.800 -0.050 0.000 2.545 166 G HA2 0.195 4.150 3.960 -0.009 0.000 0.195 166 G HA3 0.195 4.150 3.960 -0.009 0.000 0.195 166 G C 0.744 175.639 174.900 -0.009 0.000 1.009 166 G CA 0.361 45.449 45.100 -0.020 0.000 0.703 166 G HN 1.767 nan 8.290 nan 0.000 0.479 167 G N -0.141 108.652 108.800 -0.012 0.000 2.537 167 G HA2 0.506 4.460 3.960 -0.009 0.000 0.297 167 G HA3 0.506 4.460 3.960 -0.009 0.000 0.297 167 G C 0.906 175.825 174.900 0.032 0.000 1.310 167 G CA 0.256 45.372 45.100 0.027 0.000 1.027 167 G HN 0.097 nan 8.290 nan 0.000 0.505 168 K N -1.326 119.100 120.400 0.044 0.000 2.152 168 K HA -0.063 4.252 4.320 -0.009 0.000 0.206 168 K C 0.698 177.325 176.600 0.046 0.000 1.048 168 K CA 0.739 57.050 56.287 0.039 0.000 0.933 168 K CB -0.253 32.268 32.500 0.036 0.000 0.721 168 K HN 0.232 nan 8.250 nan 0.000 0.447 169 V N 2.655 122.610 119.914 0.068 0.000 2.524 169 V HA 0.301 4.415 4.120 -0.009 0.000 0.297 169 V C -2.569 173.581 176.094 0.094 0.000 1.035 169 V CA -2.144 60.202 62.300 0.076 0.000 0.867 169 V CB 2.126 33.999 31.823 0.083 0.000 1.004 169 V HN 0.004 nan 8.190 nan 0.000 0.426 170 P HA 0.430 nan 4.420 nan 0.000 0.273 170 P C -1.104 176.121 177.300 -0.124 0.000 1.250 170 P CA 0.178 63.157 63.100 -0.202 0.000 0.793 170 P CB 0.803 32.412 31.700 -0.151 0.000 1.011 171 F N -3.166 116.590 119.950 -0.323 0.000 2.773 171 F HA 0.585 5.110 4.527 -0.003 0.000 0.314 171 F C -1.111 174.532 175.800 -0.262 0.000 1.160 171 F CA -1.170 56.696 58.000 -0.224 0.000 0.920 171 F CB 0.935 39.860 39.000 -0.124 0.000 1.323 171 F HN 0.210 nan 8.300 nan 0.000 0.457 172 E N 0.584 120.889 120.200 0.175 0.000 2.221 172 E HA 0.705 5.050 4.350 -0.009 0.000 0.268 172 E C -1.175 175.539 176.600 0.189 0.000 0.933 172 E CA -0.895 55.569 56.400 0.107 0.000 0.809 172 E CB 2.486 32.236 29.700 0.082 0.000 1.190 172 E HN 0.998 nan 8.360 nan 0.000 0.406 173 C N -1.187 118.183 119.300 0.116 0.000 3.275 173 C HA 0.736 5.190 4.460 -0.009 0.000 0.340 173 C C 0.413 175.426 174.990 0.038 0.000 1.366 173 C CA -0.849 58.222 59.018 0.088 0.000 1.227 173 C CB 0.142 27.963 27.740 0.135 0.000 1.512 173 C HN 0.854 nan 8.230 nan 0.000 0.461 174 G N 0.062 108.872 108.800 0.017 0.000 2.539 174 G HA2 0.470 4.424 3.960 -0.009 0.000 0.258 174 G HA3 0.470 4.424 3.960 -0.009 0.000 0.258 174 G C 0.536 175.424 174.900 -0.019 0.000 1.202 174 G CA 0.077 45.175 45.100 -0.003 0.000 0.851 174 G HN 1.773 nan 8.290 nan 0.000 0.556 175 I N -0.991 119.556 120.570 -0.038 0.000 2.567 175 I HA -0.077 4.087 4.170 -0.009 0.000 0.257 175 I C 1.206 177.286 176.117 -0.061 0.000 1.184 175 I CA 1.534 62.794 61.300 -0.067 0.000 1.451 175 I CB 0.127 38.075 38.000 -0.087 0.000 1.089 175 I HN 0.285 nan 8.210 nan 0.000 0.441 176 D N 0.776 121.152 120.400 -0.041 0.000 2.355 176 D HA -0.059 4.575 4.640 -0.009 0.000 0.218 176 D C 1.213 177.496 176.300 -0.028 0.000 1.004 176 D CA 0.543 54.522 54.000 -0.036 0.000 0.880 176 D CB -0.155 40.628 40.800 -0.028 0.000 0.911 176 D HN 0.466 nan 8.370 nan 0.000 0.528 177 D N 0.086 120.473 120.400 -0.022 0.000 2.347 177 D HA 0.070 4.704 4.640 -0.009 0.000 0.213 177 D C 0.905 177.198 176.300 -0.012 0.000 0.985 177 D CA 0.150 54.141 54.000 -0.015 0.000 0.879 177 D CB 1.192 41.988 40.800 -0.006 0.000 0.919 177 D HN 0.293 nan 8.370 nan 0.000 0.526 178 I N -0.103 120.454 120.570 -0.022 0.000 2.846 178 I HA 0.284 4.448 4.170 -0.009 0.000 0.307 178 I C -1.110 174.980 176.117 -0.046 0.000 1.053 178 I CA -1.034 60.252 61.300 -0.024 0.000 1.050 178 I CB 2.340 40.325 38.000 -0.025 0.000 1.239 178 I HN -0.383 nan 8.210 nan 0.000 0.439 179 K N 4.319 124.696 120.400 -0.038 0.000 2.358 179 K HA 0.393 4.707 4.320 -0.009 0.000 0.260 179 K C -0.836 175.739 176.600 -0.041 0.000 0.956 179 K CA -0.482 55.781 56.287 -0.040 0.000 0.834 179 K CB 1.280 33.767 32.500 -0.021 0.000 1.102 179 K HN 0.692 nan 8.250 nan 0.000 0.431 180 T N 2.281 116.797 114.554 -0.064 0.000 2.743 180 T HA 0.278 4.622 4.350 -0.009 0.000 0.293 180 T C 0.944 175.695 174.700 0.084 0.000 0.945 180 T CA -0.747 61.339 62.100 -0.023 0.000 1.030 180 T CB 0.652 69.392 68.868 -0.214 0.000 0.912 180 T HN 0.628 nan 8.240 nan 0.000 0.483 181 L N 2.715 124.011 121.223 0.122 0.000 2.477 181 L HA 0.479 4.813 4.340 -0.009 0.000 0.220 181 L C 1.398 178.332 176.870 0.107 0.000 1.106 181 L CA 0.152 55.036 54.840 0.072 0.000 0.851 181 L CB -0.173 41.882 42.059 -0.008 0.000 0.994 181 L HN 1.070 nan 8.230 nan 0.000 0.462 182 G N -0.144 108.806 108.800 0.249 0.000 2.358 182 G HA2 0.173 4.128 3.960 -0.009 0.000 0.303 182 G HA3 0.173 4.128 3.960 -0.009 0.000 0.303 182 G C -1.791 173.009 174.900 -0.168 0.000 1.537 182 G CA -0.889 44.267 45.100 0.094 0.000 0.928 182 G HN -0.094 nan 8.290 nan 0.000 0.656 183 R N 0.011 120.081 120.500 -0.716 0.000 2.428 183 R HA 0.648 4.983 4.340 -0.009 0.000 0.294 183 R C -0.139 175.862 176.300 -0.497 0.000 1.000 183 R CA -0.593 54.814 56.100 -1.154 0.000 0.960 183 R CB 1.504 30.884 30.300 -1.534 0.000 1.076 183 R HN 0.366 nan 8.270 nan 0.000 0.475 184 V N 5.923 125.619 119.914 -0.363 0.000 2.455 184 V HA 0.021 4.136 4.120 -0.009 0.000 0.273 184 V C 1.081 177.135 176.094 -0.066 0.000 1.045 184 V CA 0.014 62.257 62.300 -0.095 0.000 0.976 184 V CB 1.284 33.136 31.823 0.049 0.000 0.993 184 V HN 0.799 nan 8.190 nan 0.000 0.475 185 V N 2.076 122.001 119.914 0.018 0.000 3.643 185 V HA 0.702 4.817 4.120 -0.009 0.000 0.280 185 V C 0.675 176.877 176.094 0.180 0.000 1.351 185 V CA 0.734 63.064 62.300 0.050 0.000 1.073 185 V CB 0.106 31.936 31.823 0.013 0.000 0.863 185 V HN 0.903 nan 8.190 nan 0.000 0.436 186 G N -0.564 108.408 108.800 0.286 0.000 2.616 186 G HA2 0.573 4.527 3.960 -0.009 0.000 0.294 186 G HA3 0.573 4.527 3.960 -0.009 0.000 0.294 186 G C -1.793 173.382 174.900 0.459 0.000 1.489 186 G CA -0.184 45.141 45.100 0.375 0.000 0.836 186 G HN 0.413 nan 8.290 nan 0.000 0.527 187 V N 0.891 120.995 119.914 0.317 0.000 2.709 187 V HA 0.625 4.739 4.120 -0.009 0.000 0.308 187 V C -1.185 175.055 176.094 0.243 0.000 1.062 187 V CA -0.923 61.460 62.300 0.138 0.000 0.901 187 V CB 1.741 33.501 31.823 -0.105 0.000 1.003 187 V HN 0.868 nan 8.190 nan 0.000 0.425 188 Y N 2.625 122.998 120.300 0.122 0.000 2.393 188 Y HA 0.765 5.310 4.550 -0.009 0.000 0.341 188 Y C -0.039 175.860 175.900 -0.003 0.000 0.988 188 Y CA -0.071 58.120 58.100 0.153 0.000 1.078 188 Y CB 2.021 40.681 38.460 0.334 0.000 1.203 188 Y HN 0.684 nan 8.280 nan 0.000 0.453 189 S N 3.655 118.859 115.700 -0.827 0.000 2.549 189 S HA 0.355 4.819 4.470 -0.009 0.000 0.280 189 S C -0.272 173.873 174.600 -0.757 0.000 1.109 189 S CA -0.628 57.184 58.200 -0.646 0.000 0.905 189 S CB 1.451 64.465 63.200 -0.311 0.000 1.081 189 S HN 0.903 nan 8.310 nan 0.000 0.477 190 E N 1.075 121.013 120.200 -0.437 0.000 2.372 190 E HA 0.118 4.463 4.350 -0.009 0.000 0.201 190 E C 0.322 176.842 176.600 -0.133 0.000 0.938 190 E CA 0.287 56.543 56.400 -0.240 0.000 0.944 190 E CB 0.324 29.972 29.700 -0.086 0.000 0.937 190 E HN 0.507 nan 8.360 nan 0.000 0.495 191 V N 1.520 121.361 119.914 -0.121 0.000 2.353 191 V HA 0.290 4.404 4.120 -0.009 0.000 0.264 191 V C -0.015 176.039 176.094 -0.067 0.000 1.049 191 V CA -1.103 61.155 62.300 -0.070 0.000 0.896 191 V CB 0.456 32.252 31.823 -0.045 0.000 1.025 191 V HN -0.062 nan 8.190 nan 0.000 0.475 192 N N 0.000 118.669 118.700 -0.052 0.000 1.763 192 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 192 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 192 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667