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_J 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 0.000 174.608 174.600 0.014 0.000 1.055 83 S CA 0.000 58.207 58.200 0.012 0.000 1.107 83 S CB 0.000 63.208 63.200 0.013 0.000 0.593 84 D N 2.862 123.274 120.400 0.020 0.000 2.441 84 D HA 0.559 5.198 4.640 -0.002 0.000 0.221 84 D C 0.063 176.376 176.300 0.021 0.000 1.156 84 D CA 0.078 54.091 54.000 0.023 0.000 0.896 84 D CB 1.151 41.970 40.800 0.032 0.000 1.028 84 D HN 0.734 nan 8.370 nan 0.000 0.509 85 A N 4.354 127.182 122.820 0.013 0.000 2.401 85 A HA 0.345 4.664 4.320 -0.002 0.000 0.259 85 A C 0.075 177.666 177.584 0.012 0.000 1.103 85 A CA -0.389 51.651 52.037 0.005 0.000 0.789 85 A CB 0.655 19.655 19.000 -0.000 0.000 1.035 85 A HN 0.645 nan 8.150 nan 0.000 0.491 86 K N 2.371 122.776 120.400 0.009 0.000 2.443 86 K HA 0.434 4.753 4.320 -0.002 0.000 0.252 86 K C -0.953 175.656 176.600 0.015 0.000 0.933 86 K CA -0.601 55.702 56.287 0.026 0.000 0.792 86 K CB 1.222 33.764 32.500 0.069 0.000 1.185 86 K HN 0.812 nan 8.250 nan 0.000 0.425 87 R N 4.372 124.880 120.500 0.013 0.000 2.338 87 R HA 0.472 4.810 4.340 -0.002 0.000 0.317 87 R C -0.461 175.847 176.300 0.014 0.000 0.968 87 R CA -0.925 55.178 56.100 0.006 0.000 0.849 87 R CB 1.032 31.328 30.300 -0.007 0.000 1.128 87 R HN 0.459 nan 8.270 nan 0.000 0.448 88 I N 1.861 122.445 120.570 0.023 0.000 2.465 88 I HA 0.241 4.410 4.170 -0.002 0.000 0.291 88 I C 0.524 176.647 176.117 0.010 0.000 1.014 88 I CA -0.951 60.371 61.300 0.037 0.000 1.093 88 I CB 1.700 39.758 38.000 0.096 0.000 1.267 88 I HN 0.515 nan 8.210 nan 0.000 0.431 89 E N 2.934 123.145 120.200 0.018 0.000 2.465 89 E HA 0.299 4.647 4.350 -0.002 0.000 0.260 89 E C 0.218 176.772 176.600 -0.077 0.000 0.980 89 E CA 0.066 56.427 56.400 -0.065 0.000 0.927 89 E CB 0.955 30.663 29.700 0.014 0.000 0.934 89 E HN 0.830 nan 8.360 nan 0.000 0.459 90 G N 2.577 111.206 108.800 -0.286 0.000 2.434 90 G HA2 0.602 4.561 3.960 -0.002 0.000 0.330 90 G HA3 0.602 4.561 3.960 -0.002 0.000 0.330 90 G C -1.165 173.447 174.900 -0.479 0.000 1.155 90 G CA -0.393 44.593 45.100 -0.189 0.000 0.917 90 G HN 0.393 nan 8.290 nan 0.000 0.493 91 F N -1.284 118.637 119.950 -0.048 0.000 2.745 91 F HA 0.646 5.172 4.527 -0.002 0.000 0.316 91 F C 0.226 176.012 175.800 -0.024 0.000 1.155 91 F CA -0.802 57.179 58.000 -0.032 0.000 0.937 91 F CB 2.174 41.155 39.000 -0.030 0.000 1.361 91 F HN 0.655 nan 8.300 nan 0.000 0.472 92 T N -0.069 114.607 114.554 0.203 0.000 2.893 92 T HA 0.766 5.115 4.350 -0.002 0.000 0.291 92 T C -1.791 172.967 174.700 0.096 0.000 1.028 92 T CA -0.723 61.446 62.100 0.115 0.000 0.995 92 T CB 2.035 70.947 68.868 0.073 0.000 1.051 92 T HN 0.639 nan 8.240 nan 0.000 0.470 93 L N 1.510 122.771 121.223 0.063 0.000 2.372 93 L HA 0.834 5.172 4.340 -0.002 0.000 0.274 93 L C -0.711 176.178 176.870 0.032 0.000 0.988 93 L CA -0.113 54.745 54.840 0.029 0.000 0.833 93 L CB 1.623 43.678 42.059 -0.008 0.000 1.236 93 L HN 0.950 nan 8.230 nan 0.000 0.410 94 S N 3.068 118.785 115.700 0.027 0.000 2.543 94 S HA 0.493 4.962 4.470 -0.002 0.000 0.271 94 S C -0.422 174.189 174.600 0.019 0.000 1.148 94 S CA -0.347 57.869 58.200 0.026 0.000 0.914 94 S CB 1.046 64.265 63.200 0.031 0.000 1.096 94 S HN 0.736 nan 8.310 nan 0.000 0.471 95 E N 1.857 122.067 120.200 0.016 0.000 2.403 95 E HA -0.235 4.114 4.350 -0.002 0.000 0.241 95 E C -0.083 176.522 176.600 0.008 0.000 1.201 95 E CA 1.025 57.432 56.400 0.012 0.000 0.721 95 E CB -1.215 28.493 29.700 0.013 0.000 1.245 95 E HN 0.795 nan 8.360 nan 0.000 0.392 96 E N -1.873 118.330 120.200 0.005 0.000 3.170 96 E HA -0.235 4.114 4.350 -0.002 0.000 0.284 96 E C -0.581 176.018 176.600 -0.001 0.000 0.967 96 E CA 1.084 57.483 56.400 -0.001 0.000 0.919 96 E CB -0.200 29.500 29.700 -0.000 0.000 1.469 96 E HN 0.300 nan 8.360 nan 0.000 0.444 97 I N 1.191 121.764 120.570 0.006 0.000 2.354 97 I HA 0.300 4.469 4.170 -0.002 0.000 0.292 97 I C 0.086 176.215 176.117 0.019 0.000 0.989 97 I CA -0.910 60.397 61.300 0.011 0.000 1.188 97 I CB 1.104 39.114 38.000 0.017 0.000 1.342 97 I HN -0.002 nan 8.210 nan 0.000 0.457 98 L N 7.646 128.880 121.223 0.018 0.000 2.276 98 L HA 0.439 4.778 4.340 -0.002 0.000 0.286 98 L C -0.259 176.672 176.870 0.101 0.000 1.061 98 L CA 0.207 55.068 54.840 0.035 0.000 0.807 98 L CB 0.402 42.445 42.059 -0.027 0.000 1.177 98 L HN 0.564 nan 8.230 nan 0.000 0.429 99 K N 2.830 123.324 120.400 0.156 0.000 2.443 99 K HA 0.450 4.769 4.320 -0.002 0.000 0.252 99 K C -0.542 176.176 176.600 0.198 0.000 0.933 99 K CA -0.552 55.827 56.287 0.153 0.000 0.792 99 K CB 1.645 34.191 32.500 0.077 0.000 1.185 99 K HN 0.765 nan 8.250 nan 0.000 0.425 100 S N 2.257 118.025 115.700 0.114 0.000 2.576 100 S HA 0.098 4.567 4.470 -0.002 0.000 0.272 100 S C -0.114 174.379 174.600 -0.178 0.000 1.352 100 S CA 0.312 58.394 58.200 -0.196 0.000 1.021 100 S CB 0.809 63.873 63.200 -0.227 0.000 0.887 100 S HN 0.714 nan 8.310 nan 0.000 0.542 101 D N 0.144 120.367 120.400 -0.296 0.000 2.838 101 D HA 0.319 4.958 4.640 -0.002 0.000 0.334 101 D C -1.354 174.835 176.300 -0.184 0.000 1.315 101 D CA -0.717 53.184 54.000 -0.165 0.000 0.917 101 D CB 1.065 41.812 40.800 -0.088 0.000 1.435 101 D HN 0.623 nan 8.370 nan 0.000 0.517 102 K N 0.773 121.105 120.400 -0.113 0.000 2.527 102 K HA 0.045 4.364 4.320 -0.002 0.000 0.278 102 K C 0.293 176.826 176.600 -0.111 0.000 0.981 102 K CA 0.361 56.591 56.287 -0.095 0.000 1.009 102 K CB 0.332 32.796 32.500 -0.061 0.000 0.895 102 K HN 0.156 nan 8.250 nan 0.000 0.493 103 Q N 1.588 121.329 119.800 -0.099 0.000 2.454 103 Q HA 0.126 4.465 4.340 -0.002 0.000 0.247 103 Q C -0.557 175.408 176.000 -0.058 0.000 1.028 103 Q CA -0.170 55.581 55.803 -0.086 0.000 0.910 103 Q CB 0.601 29.299 28.738 -0.065 0.000 1.276 103 Q HN 0.320 nan 8.270 nan 0.000 0.489 104 L N 0.269 121.469 121.223 -0.039 0.000 2.365 104 L HA 0.309 4.648 4.340 -0.002 0.000 0.273 104 L C -0.691 176.173 176.870 -0.011 0.000 1.000 104 L CA -0.096 54.730 54.840 -0.023 0.000 0.819 104 L CB 2.248 44.300 42.059 -0.012 0.000 1.284 104 L HN 0.546 nan 8.230 nan 0.000 0.418 105 S N 3.527 119.209 115.700 -0.030 0.000 2.422 105 S HA 0.785 5.254 4.470 -0.002 0.000 0.298 105 S C -0.660 173.887 174.600 -0.088 0.000 1.118 105 S CA -0.431 57.745 58.200 -0.040 0.000 1.083 105 S CB 0.306 63.484 63.200 -0.037 0.000 0.971 105 S HN 0.438 nan 8.310 nan 0.000 0.478 106 V N 3.710 123.560 119.914 -0.106 0.000 3.141 106 V HA 0.553 4.671 4.120 -0.002 0.000 0.312 106 V C -0.381 175.599 176.094 -0.189 0.000 1.157 106 V CA -1.057 61.064 62.300 -0.299 0.000 1.041 106 V CB 2.123 33.690 31.823 -0.427 0.000 1.071 106 V HN 0.792 nan 8.190 nan 0.000 0.441 107 D N 0.348 120.593 120.400 -0.257 0.000 2.181 107 D HA 0.496 5.134 4.640 -0.002 0.000 0.248 107 D C 0.744 177.072 176.300 0.048 0.000 1.020 107 D CA 0.076 54.066 54.000 -0.017 0.000 0.891 107 D CB 2.409 43.268 40.800 0.098 0.000 1.187 107 D HN 0.609 nan 8.370 nan 0.000 0.443 108 A N 3.163 126.051 122.820 0.113 0.000 2.125 108 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 108 A C 1.760 179.431 177.584 0.146 0.000 1.156 108 A CA 1.207 53.366 52.037 0.204 0.000 0.671 108 A CB -0.334 18.754 19.000 0.146 0.000 0.794 108 A HN 0.711 nan 8.150 nan 0.000 0.459 109 Q N -1.744 118.100 119.800 0.073 0.000 2.500 109 Q HA 0.005 4.344 4.340 -0.002 0.000 0.213 109 Q C 1.040 176.982 176.000 -0.096 0.000 0.974 109 Q CA 0.621 56.429 55.803 0.010 0.000 0.918 109 Q CB -0.251 28.488 28.738 0.003 0.000 0.980 109 Q HN 0.826 nan 8.270 nan 0.000 0.505 110 F N -0.662 118.958 119.950 -0.550 0.000 2.456 110 F HA -0.009 4.517 4.527 -0.001 0.000 0.298 110 F C 0.101 175.275 175.800 -1.044 0.000 1.104 110 F CA 0.180 57.609 58.000 -0.952 0.000 1.435 110 F CB 0.546 38.607 39.000 -1.565 0.000 1.078 110 F HN -0.071 nan 8.300 nan 0.000 0.546 111 F N -0.828 119.172 119.950 0.083 0.000 2.493 111 F HA 0.250 4.776 4.527 -0.002 0.000 0.329 111 F C 1.198 177.007 175.800 0.014 0.000 1.126 111 F CA -0.993 57.025 58.000 0.030 0.000 0.937 111 F CB 0.895 39.912 39.000 0.028 0.000 1.146 111 F HN -0.255 nan 8.300 nan 0.000 0.442 112 T N -1.106 113.534 114.554 0.143 0.000 2.732 112 T HA -0.010 4.339 4.350 -0.002 0.000 0.261 112 T C 0.741 175.500 174.700 0.099 0.000 1.040 112 T CA 0.722 62.872 62.100 0.084 0.000 1.145 112 T CB -0.136 68.758 68.868 0.044 0.000 0.866 112 T HN 0.240 nan 8.240 nan 0.000 0.427 113 K N 2.686 123.149 120.400 0.106 0.000 2.185 113 K HA 0.447 4.766 4.320 -0.002 0.000 0.271 113 K C -2.818 173.832 176.600 0.082 0.000 1.013 113 K CA -2.270 54.060 56.287 0.073 0.000 0.943 113 K CB 0.519 33.046 32.500 0.046 0.000 0.998 113 K HN 0.166 nan 8.250 nan 0.000 0.468 114 P HA -0.005 nan 4.420 nan 0.000 0.267 114 P C -1.149 176.115 177.300 -0.059 0.000 1.209 114 P CA -0.376 62.736 63.100 0.020 0.000 0.763 114 P CB 0.426 32.135 31.700 0.015 0.000 0.816 115 L N 4.672 125.792 121.223 -0.171 0.000 2.287 115 L HA 0.243 4.581 4.340 -0.002 0.000 0.280 115 L C 1.123 177.874 176.870 -0.198 0.000 1.055 115 L CA 0.408 55.064 54.840 -0.307 0.000 0.863 115 L CB -0.277 41.300 42.059 -0.804 0.000 1.245 115 L HN 0.427 nan 8.230 nan 0.000 0.432 116 T N 0.215 114.704 114.554 -0.109 0.000 2.739 116 T HA 0.069 4.418 4.350 -0.002 0.000 0.249 116 T C 0.493 175.160 174.700 -0.055 0.000 1.050 116 T CA 0.358 62.420 62.100 -0.063 0.000 1.165 116 T CB -0.196 68.652 68.868 -0.033 0.000 0.872 116 T HN 0.426 nan 8.240 nan 0.000 0.411 117 D N 2.014 122.388 120.400 -0.045 0.000 2.467 117 D HA 0.565 5.204 4.640 -0.002 0.000 0.220 117 D C -0.151 176.128 176.300 -0.035 0.000 1.103 117 D CA -0.181 53.805 54.000 -0.024 0.000 0.886 117 D CB 0.540 41.338 40.800 -0.003 0.000 1.025 117 D HN 0.579 nan 8.370 nan 0.000 0.514 118 G N 2.265 111.045 108.800 -0.033 0.000 2.537 118 G HA2 0.694 4.652 3.960 -0.002 0.000 0.308 118 G HA3 0.694 4.652 3.960 -0.002 0.000 0.308 118 G C -0.630 174.297 174.900 0.046 0.000 1.237 118 G CA -0.694 44.388 45.100 -0.030 0.000 0.968 118 G HN 0.394 nan 8.290 nan 0.000 0.481 119 M N 0.365 119.988 119.600 0.038 0.000 2.530 119 M HA 0.616 5.095 4.480 -0.002 0.000 0.307 119 M C -0.389 175.919 176.300 0.013 0.000 1.161 119 M CA -0.800 54.561 55.300 0.102 0.000 0.903 119 M CB 2.844 35.395 32.600 -0.081 0.000 1.711 119 M HN 0.581 nan 8.290 nan 0.000 0.451 120 A N 3.778 126.616 122.820 0.029 0.000 2.285 120 A HA 0.801 5.120 4.320 -0.002 0.000 0.310 120 A C -0.874 176.676 177.584 -0.056 0.000 1.266 120 A CA -0.567 51.307 52.037 -0.272 0.000 0.832 120 A CB 0.221 19.048 19.000 -0.288 0.000 1.163 120 A HN 0.849 nan 8.150 nan 0.000 0.499 121 I N 1.987 122.509 120.570 -0.080 0.000 2.362 121 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 121 I C 0.415 176.583 176.117 0.085 0.000 0.994 121 I CA -0.590 60.742 61.300 0.052 0.000 1.158 121 I CB 1.749 39.758 38.000 0.015 0.000 1.315 121 I HN 0.718 nan 8.210 nan 0.000 0.451 122 R N 4.358 124.911 120.500 0.089 0.000 2.234 122 R HA 0.485 4.824 4.340 -0.002 0.000 0.324 122 R C -0.688 175.688 176.300 0.127 0.000 1.054 122 R CA 0.092 56.250 56.100 0.096 0.000 0.912 122 R CB 0.856 31.195 30.300 0.065 0.000 1.030 122 R HN 0.679 nan 8.270 nan 0.000 0.455 123 S N 3.512 119.318 115.700 0.178 0.000 2.689 123 S HA 0.139 4.608 4.470 -0.002 0.000 0.274 123 S C -1.201 173.503 174.600 0.175 0.000 1.176 123 S CA -0.646 57.654 58.200 0.168 0.000 1.014 123 S CB 0.705 64.010 63.200 0.175 0.000 1.071 123 S HN 0.869 nan 8.310 nan 0.000 0.478 124 E N 2.812 123.079 120.200 0.112 0.000 2.210 124 E HA -0.231 4.117 4.350 -0.002 0.000 0.201 124 E C 0.819 177.469 176.600 0.083 0.000 1.339 124 E CA 0.731 57.186 56.400 0.091 0.000 0.699 124 E CB -1.709 28.046 29.700 0.093 0.000 1.126 124 E HN 1.534 nan 8.360 nan 0.000 0.355 125 G N 0.262 109.109 108.800 0.078 0.000 2.168 125 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.257 125 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.257 125 G C 0.065 175.004 174.900 0.066 0.000 0.997 125 G CA 1.165 46.307 45.100 0.069 0.000 0.708 125 G HN 0.349 nan 8.290 nan 0.000 0.520 126 K N -0.617 119.828 120.400 0.074 0.000 2.435 126 K HA 0.744 5.062 4.320 -0.002 0.000 0.251 126 K C -0.545 176.077 176.600 0.037 0.000 0.954 126 K CA -1.199 55.094 56.287 0.011 0.000 0.820 126 K CB 1.912 34.333 32.500 -0.132 0.000 1.292 126 K HN 0.004 nan 8.250 nan 0.000 0.436 127 I N 2.386 122.992 120.570 0.059 0.000 2.389 127 I HA 0.282 4.451 4.170 -0.002 0.000 0.288 127 I C -0.837 175.189 176.117 -0.152 0.000 0.999 127 I CA -0.820 60.480 61.300 -0.001 0.000 1.129 127 I CB 0.528 38.547 38.000 0.032 0.000 1.288 127 I HN 0.526 nan 8.210 nan 0.000 0.444 128 Y N 5.433 125.673 120.300 -0.101 0.000 2.326 128 Y HA 0.439 4.988 4.550 -0.002 0.000 0.337 128 Y C -0.219 175.542 175.900 -0.232 0.000 1.023 128 Y CA -0.324 57.757 58.100 -0.033 0.000 1.143 128 Y CB 1.194 39.642 38.460 -0.021 0.000 1.183 128 Y HN 0.290 nan 8.280 nan 0.000 0.485 129 F N 3.012 123.100 119.950 0.229 0.000 2.385 129 F HA 0.490 5.015 4.527 -0.002 0.000 0.360 129 F C -0.271 175.582 175.800 0.089 0.000 1.122 129 F CA -0.936 57.173 58.000 0.182 0.000 1.090 129 F CB 0.707 39.895 39.000 0.313 0.000 1.150 129 F HN 0.077 nan 8.300 nan 0.000 0.472 130 V N 2.375 122.341 119.914 0.086 0.000 2.513 130 V HA 0.280 4.398 4.120 -0.002 0.000 0.299 130 V C -0.681 175.378 176.094 -0.059 0.000 1.035 130 V CA -0.815 61.476 62.300 -0.016 0.000 0.889 130 V CB 2.020 33.800 31.823 -0.072 0.000 0.988 130 V HN 0.526 nan 8.190 nan 0.000 0.440 131 D N 2.917 123.249 120.400 -0.112 0.000 2.443 131 D HA 0.289 4.928 4.640 -0.002 0.000 0.221 131 D C 0.895 177.143 176.300 -0.086 0.000 1.097 131 D CA -0.354 53.580 54.000 -0.111 0.000 0.865 131 D CB 1.290 42.013 40.800 -0.129 0.000 1.034 131 D HN 0.448 nan 8.370 nan 0.000 0.511 132 K N 1.687 122.062 120.400 -0.043 0.000 2.280 132 K HA -0.099 4.219 4.320 -0.002 0.000 0.202 132 K C 1.441 178.062 176.600 0.035 0.000 1.047 132 K CA 0.936 57.224 56.287 0.000 0.000 0.942 132 K CB 0.278 32.778 32.500 -0.000 0.000 0.739 132 K HN 0.451 nan 8.250 nan 0.000 0.457 133 Q N 0.173 119.983 119.800 0.017 0.000 2.424 133 Q HA 0.144 4.483 4.340 -0.002 0.000 0.204 133 Q C 0.556 176.598 176.000 0.070 0.000 0.933 133 Q CA 0.215 56.040 55.803 0.037 0.000 0.929 133 Q CB 0.049 28.795 28.738 0.014 0.000 1.037 133 Q HN 0.225 nan 8.270 nan 0.000 0.511 134 A N 1.835 124.693 122.820 0.063 0.000 2.587 134 A HA 0.144 4.462 4.320 -0.002 0.000 0.233 134 A C 0.172 177.940 177.584 0.306 0.000 1.049 134 A CA 0.138 52.245 52.037 0.117 0.000 0.754 134 A CB 0.230 19.177 19.000 -0.088 0.000 0.977 134 A HN 0.193 nan 8.150 nan 0.000 0.509 135 S N 1.624 117.487 115.700 0.272 0.000 2.578 135 S HA 0.431 4.899 4.470 -0.002 0.000 0.283 135 S C 0.189 174.979 174.600 0.318 0.000 1.195 135 S CA -0.713 57.624 58.200 0.229 0.000 1.050 135 S CB 1.048 64.324 63.200 0.127 0.000 1.012 135 S HN 0.658 nan 8.310 nan 0.000 0.511 136 L N 3.456 124.732 121.223 0.088 0.000 2.601 136 L HA 0.137 4.475 4.340 -0.002 0.000 0.277 136 L C 0.188 177.108 176.870 0.083 0.000 1.219 136 L CA 0.512 55.284 54.840 -0.113 0.000 0.915 136 L CB 0.131 42.026 42.059 -0.274 0.000 1.160 136 L HN 0.973 nan 8.230 nan 0.000 0.494 137 S N 2.021 117.848 115.700 0.212 0.000 2.552 137 S HA 0.296 4.765 4.470 -0.002 0.000 0.272 137 S C -1.264 173.506 174.600 0.283 0.000 1.150 137 S CA -1.234 57.095 58.200 0.215 0.000 0.849 137 S CB 1.519 64.862 63.200 0.239 0.000 1.113 137 S HN 0.525 nan 8.310 nan 0.000 0.458 138 D N 1.107 121.610 120.400 0.171 0.000 2.533 138 D HA 0.551 5.190 4.640 -0.002 0.000 0.236 138 D C 0.815 177.271 176.300 0.260 0.000 1.137 138 D CA 1.930 56.035 54.000 0.176 0.000 0.867 138 D CB 0.622 41.484 40.800 0.104 0.000 1.170 138 D HN 1.080 nan 8.370 nan 0.000 0.474 139 G N 0.225 109.217 108.800 0.319 0.000 2.344 139 G HA2 0.287 4.245 3.960 -0.002 0.000 0.282 139 G HA3 0.287 4.245 3.960 -0.002 0.000 0.282 139 G C -1.888 173.186 174.900 0.289 0.000 1.281 139 G CA -0.981 44.267 45.100 0.248 0.000 0.877 139 G HN 0.403 nan 8.290 nan 0.000 0.494 140 L N 0.044 121.326 121.223 0.097 0.000 2.275 140 L HA 0.864 5.203 4.340 -0.002 0.000 0.288 140 L C -1.270 175.566 176.870 -0.057 0.000 1.046 140 L CA -0.811 54.081 54.840 0.087 0.000 0.805 140 L CB 0.653 42.747 42.059 0.058 0.000 1.193 140 L HN 0.541 nan 8.230 nan 0.000 0.426 141 W N 4.649 125.937 121.300 -0.021 0.000 2.950 141 W HA 0.519 5.178 4.660 -0.002 0.000 0.340 141 W C -1.044 175.429 176.519 -0.077 0.000 1.139 141 W CA -0.767 56.557 57.345 -0.036 0.000 1.188 141 W CB 1.545 30.986 29.460 -0.031 0.000 1.426 141 W HN 0.279 nan 8.180 nan 0.000 0.531 142 L N 4.629 125.940 121.223 0.146 0.000 2.265 142 L HA 0.704 5.043 4.340 -0.002 0.000 0.288 142 L C -0.322 176.607 176.870 0.100 0.000 1.058 142 L CA -0.580 54.275 54.840 0.026 0.000 0.809 142 L CB -0.032 41.996 42.059 -0.052 0.000 1.179 142 L HN 0.292 nan 8.230 nan 0.000 0.429 143 V N 1.434 121.376 119.914 0.048 0.000 3.126 143 V HA 0.739 4.858 4.120 -0.002 0.000 0.314 143 V C -1.199 174.900 176.094 0.008 0.000 1.138 143 V CA -0.770 61.554 62.300 0.041 0.000 1.034 143 V CB 2.045 33.890 31.823 0.038 0.000 1.075 143 V HN 0.758 nan 8.190 nan 0.000 0.442 144 D N 1.182 121.586 120.400 0.006 0.000 2.469 144 D HA 0.493 5.132 4.640 -0.002 0.000 0.251 144 D C -1.035 175.266 176.300 0.003 0.000 1.173 144 D CA -0.256 53.743 54.000 -0.002 0.000 0.882 144 D CB 1.177 41.971 40.800 -0.009 0.000 1.129 144 D HN 0.682 nan 8.370 nan 0.000 0.549 145 I N 3.536 124.112 120.570 0.009 0.000 2.354 145 I HA 0.156 4.325 4.170 -0.002 0.000 0.286 145 I C 0.399 176.508 176.117 -0.014 0.000 1.007 145 I CA -0.571 60.733 61.300 0.007 0.000 1.167 145 I CB 1.117 39.140 38.000 0.038 0.000 1.320 145 I HN 0.374 nan 8.210 nan 0.000 0.458 146 E N 4.659 124.846 120.200 -0.022 0.000 2.269 146 E HA -0.301 4.048 4.350 -0.002 0.000 0.223 146 E C 1.084 177.672 176.600 -0.020 0.000 1.244 146 E CA 0.499 56.882 56.400 -0.027 0.000 0.713 146 E CB -1.613 28.061 29.700 -0.042 0.000 1.178 146 E HN 1.222 nan 8.360 nan 0.000 0.370 147 G N -0.828 107.963 108.800 -0.014 0.000 2.284 147 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.247 147 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.247 147 G C 0.469 175.364 174.900 -0.009 0.000 1.012 147 G CA 0.313 45.406 45.100 -0.011 0.000 0.618 147 G HN 1.204 nan 8.290 nan 0.000 0.521 148 A N 1.279 124.094 122.820 -0.009 0.000 2.409 148 A HA 0.638 4.957 4.320 -0.002 0.000 0.262 148 A C 0.305 177.885 177.584 -0.006 0.000 1.113 148 A CA -0.023 52.011 52.037 -0.006 0.000 0.790 148 A CB 0.278 19.276 19.000 -0.003 0.000 1.046 148 A HN 0.577 nan 8.150 nan 0.000 0.496 149 I N 2.601 123.164 120.570 -0.011 0.000 2.377 149 I HA 0.506 4.675 4.170 -0.002 0.000 0.293 149 I C 0.509 176.608 176.117 -0.030 0.000 0.987 149 I CA 0.248 61.534 61.300 -0.023 0.000 1.185 149 I CB 0.883 38.862 38.000 -0.035 0.000 1.341 149 I HN 0.829 nan 8.210 nan 0.000 0.455 150 S N 5.808 121.487 115.700 -0.036 0.000 2.615 150 S HA 0.694 5.162 4.470 -0.002 0.000 0.269 150 S C -0.999 173.550 174.600 -0.085 0.000 1.161 150 S CA -0.826 57.340 58.200 -0.056 0.000 0.817 150 S CB 1.765 64.952 63.200 -0.021 0.000 1.131 150 S HN 0.213 nan 8.310 nan 0.000 0.467 151 I N 1.812 122.295 120.570 -0.144 0.000 2.331 151 I HA 0.599 4.767 4.170 -0.002 0.000 0.292 151 I C 0.271 176.344 176.117 -0.073 0.000 0.998 151 I CA -0.120 61.076 61.300 -0.174 0.000 1.267 151 I CB 0.860 38.606 38.000 -0.423 0.000 1.386 151 I HN 0.479 nan 8.210 nan 0.000 0.476 152 R N 3.672 124.168 120.500 -0.007 0.000 2.771 152 R HA 0.415 4.753 4.340 -0.002 0.000 0.274 152 R C -0.873 175.457 176.300 0.051 0.000 0.987 152 R CA -1.178 54.918 56.100 -0.007 0.000 0.908 152 R CB 1.866 32.138 30.300 -0.047 0.000 1.213 152 R HN 0.506 nan 8.270 nan 0.000 0.468 153 E N 2.377 122.585 120.200 0.013 0.000 2.194 153 E HA 0.327 4.676 4.350 -0.002 0.000 0.284 153 E C -0.934 175.684 176.600 0.029 0.000 1.035 153 E CA -0.244 56.195 56.400 0.065 0.000 0.836 153 E CB 0.549 30.277 29.700 0.047 0.000 1.070 153 E HN 0.393 nan 8.360 nan 0.000 0.401 154 L N 3.949 125.230 121.223 0.097 0.000 2.329 154 L HA 0.582 4.921 4.340 -0.002 0.000 0.279 154 L C -0.420 176.476 176.870 0.044 0.000 1.014 154 L CA -0.904 53.939 54.840 0.005 0.000 0.814 154 L CB 2.175 44.167 42.059 -0.112 0.000 1.257 154 L HN 0.544 nan 8.230 nan 0.000 0.424 155 T N 1.465 116.043 114.554 0.039 0.000 2.881 155 T HA 0.297 4.645 4.350 -0.002 0.000 0.291 155 T C -0.453 174.262 174.700 0.025 0.000 0.990 155 T CA -0.880 61.253 62.100 0.054 0.000 0.976 155 T CB 1.502 70.421 68.868 0.086 0.000 0.970 155 T HN 0.391 nan 8.240 nan 0.000 0.438 156 K N 2.864 123.266 120.400 0.003 0.000 2.401 156 K HA 0.451 4.769 4.320 -0.002 0.000 0.278 156 K C -0.513 176.086 176.600 -0.001 0.000 1.018 156 K CA -0.197 56.083 56.287 -0.010 0.000 0.981 156 K CB 0.683 33.173 32.500 -0.018 0.000 0.933 156 K HN 0.433 nan 8.250 nan 0.000 0.477 157 L N 4.410 125.633 121.223 -0.000 0.000 2.354 157 L HA 0.431 4.769 4.340 -0.002 0.000 0.269 157 L C -2.063 174.806 176.870 -0.002 0.000 1.005 157 L CA -2.553 52.287 54.840 0.000 0.000 0.819 157 L CB 2.031 44.095 42.059 0.009 0.000 1.311 157 L HN 0.521 nan 8.230 nan 0.000 0.423 158 P HA 0.009 nan 4.420 nan 0.000 0.265 158 P C 0.450 177.749 177.300 -0.002 0.000 1.187 158 P CA 0.623 63.721 63.100 -0.003 0.000 0.766 158 P CB 0.786 32.484 31.700 -0.003 0.000 0.820 159 G N 3.008 111.806 108.800 -0.003 0.000 2.167 159 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.194 159 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.194 159 G C 0.312 175.209 174.900 -0.004 0.000 1.027 159 G CA -0.320 44.779 45.100 -0.002 0.000 0.717 159 G HN 0.596 nan 8.290 nan 0.000 0.501 160 R N -1.922 118.573 120.500 -0.009 0.000 3.333 160 R HA -0.186 4.153 4.340 -0.002 0.000 0.256 160 R C 0.584 176.877 176.300 -0.012 0.000 1.010 160 R CA 1.898 57.989 56.100 -0.015 0.000 0.680 160 R CB -1.583 28.708 30.300 -0.016 0.000 1.102 160 R HN 0.817 nan 8.270 nan 0.000 0.440 161 K N 0.137 120.533 120.400 -0.006 0.000 2.258 161 K HA 0.778 5.096 4.320 -0.002 0.000 0.236 161 K C -0.471 176.131 176.600 0.004 0.000 1.008 161 K CA -0.715 55.576 56.287 0.006 0.000 0.869 161 K CB 1.229 33.740 32.500 0.018 0.000 1.171 161 K HN 0.131 nan 8.250 nan 0.000 0.447 162 L N 1.613 122.848 121.223 0.020 0.000 2.455 162 L HA 0.349 4.688 4.340 -0.002 0.000 0.264 162 L C -0.911 175.988 176.870 0.050 0.000 0.968 162 L CA -0.969 53.879 54.840 0.012 0.000 0.827 162 L CB 2.022 44.063 42.059 -0.030 0.000 1.317 162 L HN 0.716 nan 8.230 nan 0.000 0.407 163 H N 2.903 121.929 119.070 -0.073 0.000 2.489 163 H HA 0.547 5.102 4.556 -0.002 0.000 0.322 163 H C -1.615 173.588 175.328 -0.208 0.000 1.091 163 H CA -0.567 55.413 56.048 -0.113 0.000 1.291 163 H CB 1.894 31.608 29.762 -0.080 0.000 1.436 163 H HN 0.286 nan 8.280 nan 0.000 0.480 164 V N 4.836 124.272 119.914 -0.797 0.000 2.407 164 V HA 0.520 4.639 4.120 -0.002 0.000 0.291 164 V C -0.083 175.436 176.094 -0.958 0.000 1.018 164 V CA -0.477 61.316 62.300 -0.844 0.000 0.842 164 V CB 0.755 31.899 31.823 -1.132 0.000 0.996 164 V HN 0.911 nan 8.190 nan 0.000 0.426 165 A N 3.212 125.695 122.820 -0.562 0.000 2.386 165 A HA 0.970 5.289 4.320 -0.002 0.000 0.308 165 A C 0.912 178.381 177.584 -0.191 0.000 1.128 165 A CA 0.106 51.918 52.037 -0.375 0.000 0.789 165 A CB 1.800 20.677 19.000 -0.205 0.000 1.325 165 A HN 1.742 nan 8.150 nan 0.000 0.437 166 G N -0.936 107.798 108.800 -0.110 0.000 2.428 166 G HA2 0.181 4.140 3.960 -0.002 0.000 0.199 166 G HA3 0.181 4.140 3.960 -0.002 0.000 0.199 166 G C 0.798 175.683 174.900 -0.025 0.000 1.005 166 G CA 0.351 45.423 45.100 -0.047 0.000 0.671 166 G HN 1.840 nan 8.290 nan 0.000 0.485 167 G N -0.248 108.533 108.800 -0.031 0.000 2.537 167 G HA2 0.524 4.482 3.960 -0.002 0.000 0.297 167 G HA3 0.524 4.482 3.960 -0.002 0.000 0.297 167 G C 0.833 175.745 174.900 0.019 0.000 1.310 167 G CA 0.345 45.454 45.100 0.015 0.000 1.027 167 G HN 0.231 nan 8.290 nan 0.000 0.505 168 K N -1.566 118.855 120.400 0.036 0.000 2.211 168 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 168 K C 0.728 177.351 176.600 0.039 0.000 1.047 168 K CA 1.104 57.411 56.287 0.034 0.000 0.935 168 K CB -0.051 32.469 32.500 0.033 0.000 0.728 168 K HN 0.306 nan 8.250 nan 0.000 0.452 169 V N 0.836 120.786 119.914 0.059 0.000 2.532 169 V HA 0.333 4.451 4.120 -0.002 0.000 0.294 169 V C -2.803 173.344 176.094 0.088 0.000 1.036 169 V CA -2.206 60.137 62.300 0.071 0.000 0.876 169 V CB 1.738 33.611 31.823 0.082 0.000 1.012 169 V HN -0.058 nan 8.190 nan 0.000 0.432 170 P HA 0.452 nan 4.420 nan 0.000 0.271 170 P C -0.873 176.418 177.300 -0.014 0.000 1.238 170 P CA 0.290 63.281 63.100 -0.181 0.000 0.794 170 P CB 0.418 32.011 31.700 -0.178 0.000 0.959 171 F N -3.168 116.703 119.950 -0.133 0.000 2.858 171 F HA 0.639 5.165 4.527 -0.002 0.000 0.319 171 F C -1.042 174.740 175.800 -0.031 0.000 1.166 171 F CA -1.204 56.771 58.000 -0.041 0.000 0.899 171 F CB 0.859 39.835 39.000 -0.039 0.000 1.332 171 F HN 0.199 nan 8.300 nan 0.000 0.461 172 E N 0.174 120.605 120.200 0.386 0.000 2.320 172 E HA 0.803 5.152 4.350 -0.002 0.000 0.264 172 E C -1.228 175.552 176.600 0.301 0.000 0.923 172 E CA -0.594 55.962 56.400 0.260 0.000 0.796 172 E CB 2.492 32.294 29.700 0.171 0.000 1.262 172 E HN 1.042 nan 8.360 nan 0.000 0.428 173 C N -1.520 117.892 119.300 0.186 0.000 3.165 173 C HA 0.775 5.233 4.460 -0.002 0.000 0.345 173 C C 0.324 175.353 174.990 0.065 0.000 1.367 173 C CA -0.877 58.215 59.018 0.122 0.000 1.205 173 C CB -0.094 27.738 27.740 0.153 0.000 1.447 173 C HN 0.847 nan 8.230 nan 0.000 0.451 174 G N 0.293 109.112 108.800 0.033 0.000 2.539 174 G HA2 0.471 4.430 3.960 -0.002 0.000 0.258 174 G HA3 0.471 4.430 3.960 -0.002 0.000 0.258 174 G C 0.767 175.665 174.900 -0.003 0.000 1.202 174 G CA 0.073 45.179 45.100 0.010 0.000 0.851 174 G HN 1.604 nan 8.290 nan 0.000 0.556 175 I N -0.712 119.843 120.570 -0.024 0.000 2.756 175 I HA -0.060 4.109 4.170 -0.002 0.000 0.262 175 I C 0.595 176.684 176.117 -0.048 0.000 1.225 175 I CA 1.448 62.717 61.300 -0.051 0.000 1.472 175 I CB -0.381 37.576 38.000 -0.072 0.000 1.094 175 I HN 0.271 nan 8.210 nan 0.000 0.454 176 D N 1.127 121.508 120.400 -0.032 0.000 2.340 176 D HA -0.035 4.604 4.640 -0.002 0.000 0.220 176 D C 0.989 177.275 176.300 -0.023 0.000 1.039 176 D CA 0.415 54.397 54.000 -0.029 0.000 0.866 176 D CB 0.108 40.894 40.800 -0.023 0.000 0.913 176 D HN 0.406 nan 8.370 nan 0.000 0.523 177 D N 0.271 120.662 120.400 -0.016 0.000 2.339 177 D HA 0.128 4.767 4.640 -0.002 0.000 0.217 177 D C 0.742 177.037 176.300 -0.008 0.000 1.050 177 D CA 0.068 54.060 54.000 -0.012 0.000 0.856 177 D CB 1.116 41.913 40.800 -0.005 0.000 0.922 177 D HN 0.318 nan 8.370 nan 0.000 0.518 178 I N -1.386 119.176 120.570 -0.015 0.000 2.865 178 I HA 0.456 4.625 4.170 -0.002 0.000 0.302 178 I C -1.517 174.577 176.117 -0.037 0.000 1.140 178 I CA -0.923 60.368 61.300 -0.015 0.000 1.021 178 I CB 2.450 40.448 38.000 -0.005 0.000 1.233 178 I HN -0.436 nan 8.210 nan 0.000 0.427 179 K N 3.577 123.959 120.400 -0.029 0.000 2.292 179 K HA 0.478 4.796 4.320 -0.002 0.000 0.257 179 K C -0.760 175.822 176.600 -0.031 0.000 0.940 179 K CA -0.481 55.786 56.287 -0.033 0.000 0.811 179 K CB 1.691 34.180 32.500 -0.018 0.000 1.120 179 K HN 0.722 nan 8.250 nan 0.000 0.428 180 T N 1.164 115.688 114.554 -0.050 0.000 2.799 180 T HA 0.335 4.683 4.350 -0.002 0.000 0.286 180 T C 0.854 175.613 174.700 0.098 0.000 0.973 180 T CA -0.734 61.368 62.100 0.003 0.000 1.035 180 T CB 0.667 69.430 68.868 -0.175 0.000 0.932 180 T HN 0.495 nan 8.240 nan 0.000 0.469 181 L N 2.117 123.429 121.223 0.147 0.000 2.463 181 L HA 0.524 4.863 4.340 -0.002 0.000 0.219 181 L C 1.367 178.317 176.870 0.132 0.000 1.088 181 L CA 0.085 54.978 54.840 0.089 0.000 0.849 181 L CB -0.114 41.945 42.059 0.001 0.000 1.012 181 L HN 1.072 nan 8.230 nan 0.000 0.468 182 G N -0.016 108.948 108.800 0.274 0.000 2.328 182 G HA2 0.201 4.160 3.960 -0.002 0.000 0.299 182 G HA3 0.201 4.160 3.960 -0.002 0.000 0.299 182 G C -1.894 172.853 174.900 -0.255 0.000 1.435 182 G CA -0.879 44.280 45.100 0.098 0.000 0.865 182 G HN -0.081 nan 8.290 nan 0.000 0.601 183 R N 0.138 120.150 120.500 -0.814 0.000 2.407 183 R HA 0.641 4.980 4.340 -0.002 0.000 0.303 183 R C -0.188 175.804 176.300 -0.513 0.000 0.981 183 R CA -0.610 54.740 56.100 -1.250 0.000 0.905 183 R CB 1.597 30.854 30.300 -1.738 0.000 1.099 183 R HN 0.388 nan 8.270 nan 0.000 0.459 184 V N 6.060 125.765 119.914 -0.347 0.000 2.479 184 V HA -0.022 4.097 4.120 -0.002 0.000 0.281 184 V C 1.268 177.338 176.094 -0.039 0.000 1.031 184 V CA 0.144 62.406 62.300 -0.064 0.000 1.038 184 V CB 1.177 33.044 31.823 0.075 0.000 0.981 184 V HN 0.802 nan 8.190 nan 0.000 0.478 185 V N 2.168 122.124 119.914 0.070 0.000 3.431 185 V HA 0.629 4.747 4.120 -0.002 0.000 0.253 185 V C 0.797 176.998 176.094 0.180 0.000 1.184 185 V CA 0.884 63.243 62.300 0.099 0.000 1.104 185 V CB -0.055 31.844 31.823 0.126 0.000 0.799 185 V HN 0.880 nan 8.190 nan 0.000 0.462 186 G N -0.769 108.195 108.800 0.274 0.000 2.677 186 G HA2 0.617 4.575 3.960 -0.002 0.000 0.291 186 G HA3 0.617 4.575 3.960 -0.002 0.000 0.291 186 G C -1.894 173.206 174.900 0.333 0.000 1.435 186 G CA -0.319 44.927 45.100 0.242 0.000 0.826 186 G HN 0.334 nan 8.290 nan 0.000 0.491 187 V N 0.378 120.414 119.914 0.204 0.000 2.808 187 V HA 0.536 4.655 4.120 -0.002 0.000 0.308 187 V C -1.470 174.718 176.094 0.158 0.000 1.099 187 V CA -0.846 61.536 62.300 0.137 0.000 0.920 187 V CB 1.765 33.526 31.823 -0.103 0.000 1.014 187 V HN 0.876 nan 8.190 nan 0.000 0.425 188 Y N 2.631 123.019 120.300 0.148 0.000 2.377 188 Y HA 0.789 5.338 4.550 -0.002 0.000 0.339 188 Y C -0.001 175.914 175.900 0.024 0.000 1.011 188 Y CA -0.062 58.119 58.100 0.135 0.000 1.093 188 Y CB 2.085 40.741 38.460 0.325 0.000 1.201 188 Y HN 0.657 nan 8.280 nan 0.000 0.455 189 S N 4.423 119.556 115.700 -0.944 0.000 2.546 189 S HA 0.293 4.762 4.470 -0.002 0.000 0.274 189 S C -0.255 173.908 174.600 -0.727 0.000 1.121 189 S CA -0.860 56.972 58.200 -0.612 0.000 0.887 189 S CB 1.893 64.909 63.200 -0.307 0.000 1.094 189 S HN 0.853 nan 8.310 nan 0.000 0.474 190 E N 0.282 120.294 120.200 -0.313 0.000 2.330 190 E HA 0.072 4.421 4.350 -0.002 0.000 0.200 190 E C 0.431 176.980 176.600 -0.086 0.000 0.922 190 E CA 0.199 56.519 56.400 -0.133 0.000 0.935 190 E CB 0.199 29.930 29.700 0.051 0.000 0.917 190 E HN 0.499 nan 8.360 nan 0.000 0.491 191 V N 1.773 121.643 119.914 -0.073 0.000 2.356 191 V HA 0.244 4.363 4.120 -0.002 0.000 0.258 191 V C -0.017 176.043 176.094 -0.057 0.000 1.065 191 V CA -1.032 61.241 62.300 -0.044 0.000 0.935 191 V CB 0.121 31.933 31.823 -0.018 0.000 1.061 191 V HN -0.009 nan 8.190 nan 0.000 0.484 192 N N 0.000 118.670 118.700 -0.051 0.000 1.763 192 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 192 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 192 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667