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 2xul_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQXXXXXXXX DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AISA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.645 122.049 120.400 0.007 0.000 2.508 2 K HA 0.609 4.929 4.320 0.001 0.000 0.260 2 K C -1.493 175.115 176.600 0.012 0.000 0.949 2 K CA -0.838 55.456 56.287 0.010 0.000 0.834 2 K CB 2.944 35.451 32.500 0.011 0.000 1.365 2 K HN 0.644 nan 8.250 nan 0.000 0.437 3 K N 1.944 122.355 120.400 0.018 0.000 2.235 3 K HA 0.442 4.763 4.320 0.001 0.000 0.266 3 K C -0.898 175.722 176.600 0.033 0.000 0.980 3 K CA -0.455 55.845 56.287 0.022 0.000 0.849 3 K CB 0.579 33.093 32.500 0.023 0.000 1.098 3 K HN 0.401 nan 8.250 nan 0.000 0.445 4 I N 4.342 124.928 120.570 0.026 0.000 2.312 4 I HA 0.183 4.354 4.170 0.001 0.000 0.290 4 I C -0.438 175.699 176.117 0.034 0.000 1.008 4 I CA -0.167 61.148 61.300 0.026 0.000 1.226 4 I CB 1.582 39.583 38.000 0.001 0.000 1.371 4 I HN 0.585 nan 8.210 nan 0.000 0.468 5 E N 5.905 126.147 120.200 0.071 0.000 2.151 5 E HA 0.768 5.118 4.350 0.001 0.000 0.275 5 E C -0.787 175.827 176.600 0.023 0.000 0.936 5 E CA -0.944 55.507 56.400 0.085 0.000 0.777 5 E CB 1.954 31.767 29.700 0.188 0.000 1.108 5 E HN 0.595 nan 8.360 nan 0.000 0.401 6 A N 4.208 127.018 122.820 -0.017 0.000 2.343 6 A HA 0.518 4.838 4.320 0.001 0.000 0.316 6 A C -0.706 176.847 177.584 -0.051 0.000 1.104 6 A CA -0.778 51.208 52.037 -0.086 0.000 0.768 6 A CB 0.739 19.689 19.000 -0.083 0.000 1.213 6 A HN 0.503 nan 8.150 nan 0.000 0.456 7 I N 4.281 124.806 120.570 -0.076 0.000 2.330 7 I HA 0.453 4.624 4.170 0.001 0.000 0.289 7 I C -0.041 176.038 176.117 -0.063 0.000 1.001 7 I CA -0.137 61.145 61.300 -0.029 0.000 1.193 7 I CB 0.349 38.364 38.000 0.025 0.000 1.345 7 I HN 0.718 nan 8.210 nan 0.000 0.461 8 I N 3.204 123.737 120.570 -0.063 0.000 3.042 8 I HA 0.625 4.796 4.170 0.001 0.000 0.310 8 I C -0.167 175.883 176.117 -0.113 0.000 1.117 8 I CA -1.309 59.930 61.300 -0.103 0.000 1.003 8 I CB 1.935 39.860 38.000 -0.124 0.000 1.228 8 I HN 0.343 nan 8.210 nan 0.000 0.443 9 R N 2.651 123.036 120.500 -0.192 0.000 2.623 9 R HA 0.199 4.540 4.340 0.001 0.000 0.271 9 R C -1.802 174.355 176.300 -0.237 0.000 1.043 9 R CA -0.988 54.977 56.100 -0.226 0.000 1.083 9 R CB 0.115 30.148 30.300 -0.445 0.000 0.974 9 R HN 0.476 nan 8.270 nan 0.000 0.436 10 P HA -0.189 nan 4.420 nan 0.000 0.216 10 P C 0.740 178.041 177.300 0.002 0.000 1.150 10 P CA 1.310 64.406 63.100 -0.007 0.000 0.837 10 P CB 0.018 31.763 31.700 0.076 0.000 0.786 11 F N -1.367 118.588 119.950 0.009 0.000 2.604 11 F HA 0.116 4.644 4.527 0.001 0.000 0.298 11 F C 1.322 177.125 175.800 0.004 0.000 1.131 11 F CA 0.656 58.660 58.000 0.007 0.000 1.457 11 F CB -0.992 38.012 39.000 0.007 0.000 1.095 11 F HN -0.289 nan 8.300 nan 0.000 0.574 12 K N 1.146 121.260 120.400 -0.477 0.000 2.525 12 K HA 0.058 4.378 4.320 0.001 0.000 0.192 12 K C 1.811 178.339 176.600 -0.120 0.000 1.029 12 K CA 0.181 56.296 56.287 -0.287 0.000 1.029 12 K CB -0.435 31.825 32.500 -0.400 0.000 0.814 12 K HN 0.384 nan 8.250 nan 0.000 0.503 13 L N 1.781 122.960 121.223 -0.073 0.000 1.990 13 L HA -0.237 4.103 4.340 0.001 0.000 0.213 13 L C 1.834 178.693 176.870 -0.019 0.000 1.072 13 L CA 2.109 56.926 54.840 -0.039 0.000 0.755 13 L CB -0.608 41.442 42.059 -0.014 0.000 0.889 13 L HN 0.166 nan 8.230 nan 0.000 0.432 14 D N -1.110 119.292 120.400 0.003 0.000 2.117 14 D HA -0.218 4.422 4.640 0.001 0.000 0.198 14 D C 2.094 178.397 176.300 0.004 0.000 0.982 14 D CA 1.368 55.374 54.000 0.010 0.000 0.828 14 D CB -0.040 40.775 40.800 0.025 0.000 0.967 14 D HN 0.500 nan 8.370 nan 0.000 0.464 15 E N -0.638 119.565 120.200 0.004 0.000 2.085 15 E HA -0.161 4.190 4.350 0.001 0.000 0.194 15 E C 2.196 178.786 176.600 -0.015 0.000 0.994 15 E CA 0.926 57.325 56.400 -0.001 0.000 0.801 15 E CB 0.137 29.838 29.700 0.001 0.000 0.743 15 E HN 0.177 nan 8.360 nan 0.000 0.453 16 V N 1.441 121.337 119.914 -0.030 0.000 2.261 16 V HA -0.291 3.830 4.120 0.001 0.000 0.246 16 V C 2.419 178.499 176.094 -0.023 0.000 1.047 16 V CA 2.089 64.368 62.300 -0.035 0.000 1.015 16 V CB -0.549 31.244 31.823 -0.050 0.000 0.642 16 V HN 0.267 nan 8.190 nan 0.000 0.446 17 K N 0.259 120.648 120.400 -0.018 0.000 2.020 17 K HA -0.235 4.086 4.320 0.001 0.000 0.212 17 K C 2.129 178.724 176.600 -0.008 0.000 1.050 17 K CA 2.332 58.612 56.287 -0.012 0.000 0.929 17 K CB -0.387 32.109 32.500 -0.007 0.000 0.714 17 K HN 0.416 nan 8.250 nan 0.000 0.443 18 I N 1.142 121.709 120.570 -0.005 0.000 2.163 18 I HA -0.284 3.886 4.170 0.001 0.000 0.243 18 I C 2.615 178.729 176.117 -0.005 0.000 1.085 18 I CA 1.350 62.648 61.300 -0.003 0.000 1.347 18 I CB -0.432 37.568 38.000 0.001 0.000 1.044 18 I HN 0.352 nan 8.210 nan 0.000 0.408 19 A N 0.815 123.631 122.820 -0.008 0.000 1.908 19 A HA -0.184 4.136 4.320 0.001 0.000 0.218 19 A C 2.279 179.857 177.584 -0.011 0.000 1.181 19 A CA 1.606 53.638 52.037 -0.010 0.000 0.627 19 A CB -0.875 18.117 19.000 -0.014 0.000 0.818 19 A HN 0.379 nan 8.150 nan 0.000 0.445 20 L N -0.919 120.297 121.223 -0.012 0.000 2.005 20 L HA -0.140 4.201 4.340 0.001 0.000 0.207 20 L C 2.543 179.408 176.870 -0.008 0.000 1.072 20 L CA 1.143 55.976 54.840 -0.012 0.000 0.744 20 L CB -0.637 41.414 42.059 -0.014 0.000 0.895 20 L HN 0.222 nan 8.230 nan 0.000 0.433 21 V N 0.194 120.104 119.914 -0.007 0.000 2.332 21 V HA -0.276 3.844 4.120 0.001 0.000 0.248 21 V C 2.134 178.226 176.094 -0.004 0.000 1.055 21 V CA 1.872 64.170 62.300 -0.004 0.000 1.038 21 V CB -0.704 31.117 31.823 -0.003 0.000 0.651 21 V HN 0.478 nan 8.190 nan 0.000 0.450 22 N N 0.451 119.148 118.700 -0.004 0.000 2.381 22 N HA -0.053 4.687 4.740 0.001 0.000 0.182 22 N C 1.440 176.947 175.510 -0.004 0.000 1.025 22 N CA 1.279 54.328 53.050 -0.003 0.000 0.888 22 N CB -0.329 38.157 38.487 -0.003 0.000 0.965 22 N HN 0.512 nan 8.380 nan 0.000 0.438 23 A N -0.517 122.300 122.820 -0.005 0.000 2.302 23 A HA 0.471 4.792 4.320 0.001 0.000 0.219 23 A C 1.441 179.022 177.584 -0.005 0.000 1.243 23 A CA 0.510 52.544 52.037 -0.005 0.000 0.856 23 A CB -0.469 18.527 19.000 -0.007 0.000 0.893 23 A HN 0.261 nan 8.150 nan 0.000 0.491 24 G N -0.649 108.148 108.800 -0.004 0.000 2.159 24 G HA2 -0.198 3.763 3.960 0.001 0.000 0.256 24 G HA3 -0.198 3.763 3.960 0.001 0.000 0.256 24 G C -0.048 174.850 174.900 -0.004 0.000 0.977 24 G CA 0.249 45.347 45.100 -0.003 0.000 0.652 24 G HN 0.402 nan 8.290 nan 0.000 0.531 25 I N 1.581 122.148 120.570 -0.005 0.000 2.287 25 I HA 0.409 4.579 4.170 0.001 0.000 0.290 25 I C 0.399 176.513 176.117 -0.005 0.000 1.069 25 I CA -1.190 60.107 61.300 -0.005 0.000 1.237 25 I CB 0.866 38.862 38.000 -0.007 0.000 1.418 25 I HN -0.074 nan 8.210 nan 0.000 0.481 26 V N 5.495 125.407 119.914 -0.003 0.000 2.266 26 V HA 0.822 4.943 4.120 0.001 0.000 0.266 26 V C 0.460 176.553 176.094 -0.002 0.000 1.036 26 V CA -0.415 61.884 62.300 -0.003 0.000 0.828 26 V CB 0.906 32.728 31.823 -0.002 0.000 1.081 26 V HN 0.953 nan 8.190 nan 0.000 0.449 27 G N 4.810 113.608 108.800 -0.003 0.000 2.219 27 G HA2 0.563 4.524 3.960 0.001 0.000 0.304 27 G HA3 0.563 4.524 3.960 0.001 0.000 0.304 27 G C -1.362 173.536 174.900 -0.002 0.000 1.712 27 G CA -0.436 44.663 45.100 -0.002 0.000 0.905 27 G HN 0.730 nan 8.290 nan 0.000 0.706 28 M N -0.030 119.569 119.600 -0.002 0.000 2.605 28 M HA 0.760 5.241 4.480 0.001 0.000 0.281 28 M C -1.646 174.653 176.300 -0.002 0.000 1.166 28 M CA -0.824 54.475 55.300 -0.002 0.000 0.875 28 M CB 1.954 34.551 32.600 -0.005 0.000 1.732 28 M HN 0.331 nan 8.290 nan 0.000 0.504 29 T N 1.866 116.419 114.554 -0.001 0.000 2.824 29 T HA 0.707 5.058 4.350 0.001 0.000 0.282 29 T C -0.994 173.706 174.700 0.000 0.000 0.993 29 T CA -0.542 61.558 62.100 0.000 0.000 0.967 29 T CB 1.997 70.866 68.868 0.001 0.000 0.960 29 T HN 0.523 nan 8.240 nan 0.000 0.441 30 V N 3.402 123.316 119.914 -0.000 0.000 2.604 30 V HA 0.780 4.900 4.120 0.001 0.000 0.305 30 V C -0.218 175.876 176.094 0.000 0.000 1.043 30 V CA -0.766 61.533 62.300 -0.001 0.000 0.888 30 V CB 1.923 33.745 31.823 -0.002 0.000 0.995 30 V HN 1.078 nan 8.190 nan 0.000 0.429 31 S N 2.505 118.206 115.700 0.001 0.000 2.595 31 S HA 0.660 5.131 4.470 0.001 0.000 0.281 31 S C -0.999 173.603 174.600 0.003 0.000 1.117 31 S CA -1.143 57.057 58.200 0.001 0.000 0.873 31 S CB 2.015 65.215 63.200 -0.001 0.000 1.108 31 S HN 0.675 nan 8.310 nan 0.000 0.477 32 E N 0.826 121.027 120.200 0.002 0.000 2.259 32 E HA 0.553 4.904 4.350 0.001 0.000 0.281 32 E C -0.235 176.366 176.600 0.001 0.000 1.027 32 E CA -0.779 55.625 56.400 0.006 0.000 0.838 32 E CB 1.423 31.127 29.700 0.007 0.000 1.066 32 E HN 0.586 nan 8.360 nan 0.000 0.401 33 V N 0.148 120.067 119.914 0.008 0.000 3.181 33 V HA 0.648 4.769 4.120 0.001 0.000 0.308 33 V C -0.791 175.316 176.094 0.022 0.000 1.214 33 V CA -1.234 61.067 62.300 0.001 0.000 1.053 33 V CB 2.178 34.006 31.823 0.007 0.000 1.069 33 V HN 0.583 nan 8.190 nan 0.000 0.441 34 R N 0.039 120.547 120.500 0.014 0.000 2.740 34 R HA 0.874 5.214 4.340 0.001 0.000 0.282 34 R C -0.242 176.173 176.300 0.191 0.000 0.969 34 R CA -0.154 56.002 56.100 0.093 0.000 0.918 34 R CB 2.242 32.559 30.300 0.029 0.000 1.175 34 R HN 1.329 nan 8.270 nan 0.000 0.464 35 G N 1.318 110.312 108.800 0.323 0.000 2.660 35 G HA2 0.633 4.594 3.960 0.001 0.000 0.290 35 G HA3 0.633 4.594 3.960 0.001 0.000 0.290 35 G C -1.692 173.376 174.900 0.280 0.000 1.432 35 G CA -0.675 44.596 45.100 0.283 0.000 0.807 35 G HN 0.446 nan 8.290 nan 0.000 0.485 36 F N -1.358 118.648 119.950 0.094 0.000 2.645 36 F HA 0.914 5.442 4.527 0.001 0.000 0.310 36 F C 0.290 176.102 175.800 0.020 0.000 1.102 36 F CA -0.688 57.307 58.000 -0.008 0.000 0.952 36 F CB 1.294 40.205 39.000 -0.149 0.000 1.326 36 F HN 0.904 nan 8.300 nan 0.000 0.456 37 G N 0.971 109.929 108.800 0.264 0.000 3.175 37 G HA2 0.359 4.319 3.960 0.001 0.000 0.153 37 G HA3 0.359 4.319 3.960 0.001 0.000 0.153 37 G C 0.132 175.181 174.900 0.249 0.000 1.216 37 G CA -1.032 44.175 45.100 0.179 0.000 0.943 37 G HN 0.687 nan 8.290 nan 0.000 0.611 38 R N -0.408 120.176 120.500 0.141 0.000 2.193 38 R HA -0.053 4.288 4.340 0.001 0.000 0.229 38 R C 2.108 178.455 176.300 0.077 0.000 1.110 38 R CA 1.129 57.294 56.100 0.108 0.000 0.988 38 R CB -0.036 30.303 30.300 0.066 0.000 0.871 38 R HN 0.324 nan 8.270 nan 0.000 0.458 39 Q N 0.129 119.972 119.800 0.072 0.000 2.360 39 Q HA 0.105 4.446 4.340 0.001 0.000 0.202 39 Q C -0.270 175.712 176.000 -0.029 0.000 0.915 39 Q CA 0.145 55.960 55.803 0.020 0.000 0.943 39 Q CB 0.518 29.268 28.738 0.020 0.000 1.064 39 Q HN 0.049 nan 8.270 nan 0.000 0.511 40 K N -0.907 119.474 120.400 -0.031 0.000 3.230 40 K HA -0.218 4.102 4.320 0.001 0.000 0.285 40 K C 0.561 176.963 176.600 -0.329 0.000 1.196 40 K CA 0.370 56.446 56.287 -0.350 0.000 0.838 40 K CB -1.920 30.358 32.500 -0.369 0.000 1.262 40 K HN 0.495 nan 8.250 nan 0.000 0.492 41 G N -0.657 108.095 108.800 -0.081 0.000 2.143 41 G HA2 -0.346 3.614 3.960 0.001 0.000 0.248 41 G HA3 -0.346 3.614 3.960 0.001 0.000 0.248 41 G C 0.018 174.892 174.900 -0.043 0.000 0.991 41 G CA 0.728 45.806 45.100 -0.037 0.000 0.689 41 G HN 0.306 nan 8.290 nan 0.000 0.522 52 T N 1.179 115.680 114.554 -0.087 0.000 2.918 52 T HA 0.496 4.846 4.350 0.001 0.000 0.302 52 T C -0.028 174.561 174.700 -0.185 0.000 1.045 52 T CA 0.338 62.371 62.100 -0.111 0.000 1.114 52 T CB 0.832 69.654 68.868 -0.076 0.000 0.965 52 T HN 2.228 nan 8.240 nan 0.000 0.540 53 V N 1.231 120.985 119.914 -0.267 0.000 2.398 53 V HA 0.593 4.713 4.120 0.001 0.000 0.286 53 V C -0.513 175.305 176.094 -0.459 0.000 1.026 53 V CA -0.747 61.269 62.300 -0.474 0.000 0.868 53 V CB 1.167 32.542 31.823 -0.747 0.000 0.982 53 V HN 0.970 nan 8.190 nan 0.000 0.443 54 E N 4.913 124.878 120.200 -0.392 0.000 2.202 54 E HA 0.471 4.821 4.350 0.001 0.000 0.272 54 E C -1.345 175.133 176.600 -0.203 0.000 0.951 54 E CA -0.456 55.816 56.400 -0.213 0.000 0.813 54 E CB 2.373 32.034 29.700 -0.066 0.000 1.151 54 E HN 0.698 nan 8.360 nan 0.000 0.398 55 F N 1.208 121.241 119.950 0.139 0.000 2.404 55 F HA 0.307 4.834 4.527 0.001 0.000 0.345 55 F C 0.435 176.309 175.800 0.122 0.000 1.110 55 F CA -0.496 57.619 58.000 0.191 0.000 1.130 55 F CB 0.678 39.770 39.000 0.154 0.000 1.129 55 F HN 0.088 nan 8.300 nan 0.000 0.500 56 L N 3.037 124.432 121.223 0.285 0.000 2.334 56 L HA 0.415 4.755 4.340 0.001 0.000 0.272 56 L C -0.143 176.826 176.870 0.165 0.000 1.020 56 L CA -1.280 53.670 54.840 0.184 0.000 0.812 56 L CB 1.240 43.382 42.059 0.139 0.000 1.264 56 L HN 0.407 nan 8.230 nan 0.000 0.439 57 Q N 2.787 122.660 119.800 0.122 0.000 2.313 57 Q HA 0.288 4.629 4.340 0.001 0.000 0.266 57 Q C -0.772 175.277 176.000 0.081 0.000 0.989 57 Q CA 0.182 56.041 55.803 0.093 0.000 0.890 57 Q CB 1.450 30.235 28.738 0.078 0.000 1.200 57 Q HN 0.363 nan 8.270 nan 0.000 0.396 58 K N 2.079 122.516 120.400 0.063 0.000 2.466 58 K HA 0.578 4.898 4.320 0.001 0.000 0.260 58 K C -0.550 176.063 176.600 0.022 0.000 1.011 58 K CA -0.842 55.468 56.287 0.038 0.000 0.871 58 K CB 1.603 34.129 32.500 0.043 0.000 1.404 58 K HN 0.431 nan 8.250 nan 0.000 0.450 59 L N 1.180 122.404 121.223 0.001 0.000 2.334 59 L HA 0.473 4.813 4.340 0.001 0.000 0.276 59 L C -0.116 176.752 176.870 -0.003 0.000 1.014 59 L CA -0.895 53.944 54.840 -0.002 0.000 0.815 59 L CB 1.887 43.938 42.059 -0.014 0.000 1.268 59 L HN 0.431 nan 8.230 nan 0.000 0.428 60 K N 2.840 123.244 120.400 0.005 0.000 2.240 60 K HA 0.520 4.841 4.320 0.001 0.000 0.271 60 K C -1.424 175.179 176.600 0.006 0.000 1.018 60 K CA -0.659 55.637 56.287 0.014 0.000 0.874 60 K CB 1.002 33.517 32.500 0.026 0.000 1.098 60 K HN 0.292 nan 8.250 nan 0.000 0.458 61 L N 3.964 125.187 121.223 0.000 0.000 2.295 61 L HA 0.368 4.709 4.340 0.001 0.000 0.285 61 L C -0.470 176.404 176.870 0.007 0.000 1.035 61 L CA -0.013 54.824 54.840 -0.004 0.000 0.806 61 L CB 1.548 43.596 42.059 -0.019 0.000 1.214 61 L HN 0.660 nan 8.230 nan 0.000 0.426 62 E N 4.487 124.691 120.200 0.007 0.000 2.165 62 E HA 0.595 4.946 4.350 0.001 0.000 0.266 62 E C -1.145 175.458 176.600 0.006 0.000 0.889 62 E CA -0.323 56.085 56.400 0.013 0.000 0.756 62 E CB 2.107 31.815 29.700 0.013 0.000 1.131 62 E HN 0.374 nan 8.360 nan 0.000 0.411 63 I N 2.998 123.572 120.570 0.007 0.000 2.468 63 I HA 0.223 4.393 4.170 0.001 0.000 0.285 63 I C -0.898 175.221 176.117 0.005 0.000 1.039 63 I CA -0.795 60.507 61.300 0.002 0.000 1.074 63 I CB 1.872 39.870 38.000 -0.003 0.000 1.228 63 I HN 0.210 nan 8.210 nan 0.000 0.436 64 V N 7.201 127.117 119.914 0.004 0.000 2.394 64 V HA 0.655 4.775 4.120 0.001 0.000 0.282 64 V C 0.017 176.112 176.094 0.002 0.000 1.031 64 V CA -0.503 61.800 62.300 0.004 0.000 0.881 64 V CB 1.663 33.488 31.823 0.004 0.000 0.982 64 V HN 0.535 nan 8.190 nan 0.000 0.451 65 V N 1.854 121.769 119.914 0.002 0.000 3.167 65 V HA 0.755 4.876 4.120 0.001 0.000 0.310 65 V C -0.574 175.521 176.094 0.001 0.000 1.207 65 V CA -1.111 61.190 62.300 0.001 0.000 1.059 65 V CB 2.060 33.883 31.823 -0.001 0.000 1.079 65 V HN 0.651 nan 8.190 nan 0.000 0.446 66 E N 0.810 121.011 120.200 0.001 0.000 2.373 66 E HA 0.241 4.592 4.350 0.001 0.000 0.263 66 E C 0.473 177.074 176.600 0.001 0.000 1.073 66 E CA 0.160 56.560 56.400 0.001 0.000 0.894 66 E CB 0.965 30.665 29.700 0.000 0.000 1.008 66 E HN 0.766 nan 8.360 nan 0.000 0.420 67 D N 2.619 123.020 120.400 0.001 0.000 2.149 67 D HA -0.235 4.405 4.640 0.001 0.000 0.194 67 D C 1.365 177.665 176.300 0.000 0.000 1.001 67 D CA 1.760 55.761 54.000 0.002 0.000 0.849 67 D CB -0.258 40.543 40.800 0.002 0.000 0.939 67 D HN 0.517 nan 8.370 nan 0.000 0.449 68 A N 0.203 123.022 122.820 -0.000 0.000 2.121 68 A HA -0.164 4.156 4.320 0.001 0.000 0.218 68 A C 1.887 179.470 177.584 -0.002 0.000 1.154 68 A CA 1.092 53.128 52.037 -0.001 0.000 0.679 68 A CB -0.323 18.677 19.000 -0.001 0.000 0.795 68 A HN 0.257 nan 8.150 nan 0.000 0.458 69 Q N -1.070 118.729 119.800 -0.002 0.000 2.319 69 Q HA 0.134 4.475 4.340 0.001 0.000 0.209 69 Q C 1.594 177.591 176.000 -0.005 0.000 0.884 69 Q CA 0.201 56.002 55.803 -0.003 0.000 0.938 69 Q CB 0.317 29.053 28.738 -0.003 0.000 1.098 69 Q HN 0.448 nan 8.270 nan 0.000 0.517 70 V N 1.458 121.370 119.914 -0.004 0.000 2.261 70 V HA -0.280 3.840 4.120 0.001 0.000 0.246 70 V C 1.483 177.572 176.094 -0.008 0.000 1.047 70 V CA 2.108 64.406 62.300 -0.005 0.000 1.015 70 V CB -0.349 31.473 31.823 -0.002 0.000 0.642 70 V HN 0.348 nan 8.190 nan 0.000 0.446 71 D N -0.126 120.269 120.400 -0.008 0.000 2.158 71 D HA -0.153 4.488 4.640 0.001 0.000 0.197 71 D C 2.248 178.541 176.300 -0.012 0.000 0.995 71 D CA 1.881 55.875 54.000 -0.010 0.000 0.846 71 D CB -0.409 40.386 40.800 -0.008 0.000 0.941 71 D HN 0.421 nan 8.370 nan 0.000 0.456 72 T N 0.297 114.845 114.554 -0.010 0.000 2.777 72 T HA -0.071 4.280 4.350 0.001 0.000 0.266 72 T C 2.262 176.953 174.700 -0.014 0.000 1.040 72 T CA 0.616 62.709 62.100 -0.011 0.000 1.141 72 T CB -0.241 68.622 68.868 -0.009 0.000 0.868 72 T HN -0.018 nan 8.240 nan 0.000 0.444 73 V N 1.384 121.289 119.914 -0.015 0.000 2.343 73 V HA -0.126 3.995 4.120 0.001 0.000 0.247 73 V C 2.357 178.436 176.094 -0.026 0.000 1.051 73 V CA 1.439 63.728 62.300 -0.018 0.000 1.036 73 V CB -0.586 31.228 31.823 -0.016 0.000 0.654 73 V HN 0.478 nan 8.190 nan 0.000 0.451 74 I N -0.083 120.471 120.570 -0.027 0.000 2.179 74 I HA -0.214 3.956 4.170 0.001 0.000 0.242 74 I C 2.327 178.424 176.117 -0.034 0.000 1.088 74 I CA 1.524 62.803 61.300 -0.035 0.000 1.357 74 I CB -0.542 37.437 38.000 -0.034 0.000 1.051 74 I HN 0.302 nan 8.210 nan 0.000 0.409 75 D N 1.105 121.490 120.400 -0.026 0.000 2.116 75 D HA -0.175 4.465 4.640 0.001 0.000 0.193 75 D C 2.164 178.450 176.300 -0.024 0.000 0.998 75 D CA 1.250 55.236 54.000 -0.023 0.000 0.836 75 D CB -0.213 40.577 40.800 -0.017 0.000 0.951 75 D HN 0.166 nan 8.370 nan 0.000 0.449 76 K N 0.530 120.916 120.400 -0.023 0.000 2.097 76 K HA 0.007 4.328 4.320 0.001 0.000 0.205 76 K C 2.387 178.968 176.600 -0.032 0.000 1.050 76 K CA 0.277 56.550 56.287 -0.024 0.000 0.938 76 K CB -0.555 31.933 32.500 -0.020 0.000 0.718 76 K HN 0.298 nan 8.250 nan 0.000 0.442 77 I N 0.431 120.978 120.570 -0.039 0.000 2.202 77 I HA -0.235 3.936 4.170 0.001 0.000 0.242 77 I C 2.152 178.236 176.117 -0.057 0.000 1.091 77 I CA 0.717 61.986 61.300 -0.052 0.000 1.368 77 I CB -0.288 37.676 38.000 -0.060 0.000 1.058 77 I HN -0.180 nan 8.210 nan 0.000 0.410 78 V N 1.210 121.092 119.914 -0.052 0.000 2.282 78 V HA -0.368 3.752 4.120 0.001 0.000 0.249 78 V C 2.647 178.718 176.094 -0.039 0.000 1.057 78 V CA 2.313 64.584 62.300 -0.048 0.000 1.032 78 V CB -1.083 30.716 31.823 -0.041 0.000 0.645 78 V HN 0.536 nan 8.190 nan 0.000 0.447 79 A N -0.709 122.092 122.820 -0.031 0.000 1.970 79 A HA 0.111 4.432 4.320 0.001 0.000 0.216 79 A C 2.323 179.894 177.584 -0.023 0.000 1.170 79 A CA 1.679 53.702 52.037 -0.022 0.000 0.645 79 A CB -0.528 18.462 19.000 -0.016 0.000 0.816 79 A HN 0.561 nan 8.150 nan 0.000 0.447 80 A N -0.485 122.317 122.820 -0.031 0.000 1.930 80 A HA 0.382 4.703 4.320 0.001 0.000 0.215 80 A C 2.315 179.867 177.584 -0.054 0.000 1.176 80 A CA 1.546 53.563 52.037 -0.033 0.000 0.632 80 A CB -0.625 18.354 19.000 -0.036 0.000 0.819 80 A HN 0.921 nan 8.150 nan 0.000 0.445 81 A N -0.837 121.940 122.820 -0.073 0.000 2.081 81 A HA 0.195 4.516 4.320 0.001 0.000 0.214 81 A C 1.441 178.968 177.584 -0.094 0.000 1.158 81 A CA 0.054 52.023 52.037 -0.114 0.000 0.724 81 A CB -0.245 18.681 19.000 -0.123 0.000 0.826 81 A HN 0.442 nan 8.150 nan 0.000 0.463 82 R N 0.742 121.208 120.500 -0.055 0.000 2.570 82 R HA 0.168 4.508 4.340 0.001 0.000 0.277 82 R C 0.989 177.286 176.300 -0.005 0.000 1.039 82 R CA 1.154 57.235 56.100 -0.032 0.000 1.065 82 R CB 0.414 30.701 30.300 -0.022 0.000 0.964 82 R HN 0.364 nan 8.270 nan 0.000 0.428 83 T N -0.201 114.361 114.554 0.014 0.000 2.966 83 T HA 0.231 4.581 4.350 0.001 0.000 0.254 83 T C 1.152 175.875 174.700 0.039 0.000 0.961 83 T CA 0.473 62.603 62.100 0.050 0.000 0.915 83 T CB 0.653 69.587 68.868 0.110 0.000 1.186 83 T HN 0.768 nan 8.240 nan 0.000 0.505 84 G N 1.225 110.039 108.800 0.024 0.000 2.195 84 G HA2 -0.161 3.799 3.960 0.001 0.000 0.224 84 G HA3 -0.161 3.799 3.960 0.001 0.000 0.224 84 G C -0.192 174.722 174.900 0.023 0.000 0.990 84 G CA -0.013 45.099 45.100 0.020 0.000 0.639 84 G HN 0.609 nan 8.290 nan 0.000 0.514 85 E N 0.876 121.096 120.200 0.034 0.000 2.242 85 E HA 0.509 4.859 4.350 0.001 0.000 0.275 85 E C 1.330 177.949 176.600 0.031 0.000 1.002 85 E CA -0.580 55.841 56.400 0.035 0.000 0.841 85 E CB 1.487 31.216 29.700 0.049 0.000 1.109 85 E HN 0.746 nan 8.360 nan 0.000 0.394 86 I N -1.894 118.693 120.570 0.028 0.000 2.880 86 I HA 0.196 4.367 4.170 0.001 0.000 0.296 86 I C 1.099 177.237 176.117 0.034 0.000 1.220 86 I CA 0.664 61.980 61.300 0.027 0.000 1.435 86 I CB -0.079 37.937 38.000 0.027 0.000 1.339 86 I HN 0.677 nan 8.210 nan 0.000 0.583 87 G N 3.173 111.991 108.800 0.031 0.000 2.176 87 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 87 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 87 G C 0.446 175.353 174.900 0.011 0.000 0.986 87 G CA 0.265 45.385 45.100 0.034 0.000 0.643 87 G HN 0.764 nan 8.290 nan 0.000 0.522 88 D N 0.777 121.174 120.400 -0.005 0.000 2.263 88 D HA 0.345 4.985 4.640 0.001 0.000 0.208 88 D C 1.730 177.993 176.300 -0.062 0.000 0.971 88 D CA 2.581 56.561 54.000 -0.034 0.000 0.867 88 D CB -0.016 40.765 40.800 -0.032 0.000 0.929 88 D HN 1.693 nan 8.370 nan 0.000 0.492 89 G N -0.732 108.035 108.800 -0.054 0.000 2.343 89 G HA2 0.041 4.001 3.960 0.001 0.000 0.465 89 G HA3 0.041 4.001 3.960 0.001 0.000 0.465 89 G C -1.212 173.613 174.900 -0.125 0.000 1.282 89 G CA -0.702 44.348 45.100 -0.082 0.000 0.996 89 G HN 0.139 nan 8.290 nan 0.000 0.521 90 K N -0.812 119.463 120.400 -0.208 0.000 2.542 90 K HA 0.664 4.984 4.320 0.001 0.000 0.259 90 K C -1.198 175.032 176.600 -0.617 0.000 0.932 90 K CA -0.834 55.221 56.287 -0.386 0.000 0.820 90 K CB 1.779 34.028 32.500 -0.419 0.000 1.345 90 K HN 0.562 nan 8.250 nan 0.000 0.432 91 I N 3.633 123.812 120.570 -0.652 0.000 2.474 91 I HA 0.444 4.614 4.170 0.001 0.000 0.294 91 I C -1.144 174.575 176.117 -0.663 0.000 1.005 91 I CA -0.834 60.136 61.300 -0.550 0.000 1.113 91 I CB 1.151 38.999 38.000 -0.254 0.000 1.289 91 I HN 0.393 nan 8.210 nan 0.000 0.436 92 F N 5.238 125.178 119.950 -0.017 0.000 2.477 92 F HA 0.539 5.066 4.527 0.000 0.000 0.335 92 F C -0.228 175.564 175.800 -0.014 0.000 1.130 92 F CA -0.998 56.993 58.000 -0.015 0.000 0.948 92 F CB 1.578 40.568 39.000 -0.017 0.000 1.154 92 F HN -0.048 nan 8.300 nan 0.000 0.439 93 V N 2.734 122.739 119.914 0.151 0.000 2.435 93 V HA 0.764 4.885 4.120 0.001 0.000 0.290 93 V C -0.325 175.815 176.094 0.078 0.000 1.030 93 V CA -0.577 61.771 62.300 0.081 0.000 0.881 93 V CB 1.558 33.407 31.823 0.043 0.000 0.983 93 V HN 0.867 nan 8.190 nan 0.000 0.445 94 S N 5.215 120.948 115.700 0.055 0.000 2.588 94 S HA 0.776 5.247 4.470 0.001 0.000 0.275 94 S C -3.219 171.394 174.600 0.021 0.000 1.130 94 S CA -1.616 56.605 58.200 0.035 0.000 0.855 94 S CB 2.647 65.864 63.200 0.028 0.000 1.116 94 S HN 0.487 nan 8.310 nan 0.000 0.472 95 P HA 0.449 nan 4.420 nan 0.000 0.277 95 P C -1.065 176.238 177.300 0.006 0.000 1.240 95 P CA -0.500 62.605 63.100 0.009 0.000 0.798 95 P CB 0.874 32.577 31.700 0.005 0.000 0.979 96 V N 2.726 122.643 119.914 0.005 0.000 2.540 96 V HA 0.152 4.272 4.120 0.001 0.000 0.302 96 V C 0.749 176.845 176.094 0.002 0.000 1.035 96 V CA -0.116 62.186 62.300 0.003 0.000 0.873 96 V CB 1.650 33.475 31.823 0.004 0.000 0.992 96 V HN 0.470 nan 8.190 nan 0.000 0.428 97 D N 2.099 122.499 120.400 0.000 0.000 2.216 97 D HA 0.062 4.703 4.640 0.001 0.000 0.208 97 D C 0.661 176.960 176.300 -0.000 0.000 0.960 97 D CA 0.981 54.981 54.000 -0.000 0.000 0.861 97 D CB 0.614 41.413 40.800 -0.001 0.000 0.985 97 D HN 0.606 nan 8.370 nan 0.000 0.493 98 Q N -0.355 119.445 119.800 -0.000 0.000 2.320 98 Q HA 0.326 4.667 4.340 0.001 0.000 0.272 98 Q C -1.665 174.335 176.000 -0.000 0.000 1.023 98 Q CA -0.405 55.398 55.803 -0.000 0.000 0.855 98 Q CB 1.956 30.693 28.738 -0.001 0.000 1.367 98 Q HN -0.141 nan 8.270 nan 0.000 0.406 99 T N 3.525 118.078 114.554 -0.000 0.000 2.829 99 T HA 0.702 5.053 4.350 0.001 0.000 0.280 99 T C -0.943 173.757 174.700 -0.001 0.000 0.999 99 T CA -0.369 61.731 62.100 -0.000 0.000 0.983 99 T CB 0.690 69.558 68.868 0.000 0.000 0.968 99 T HN 0.420 nan 8.240 nan 0.000 0.446 100 I N 2.049 122.619 120.570 -0.001 0.000 2.512 100 I HA 0.401 4.572 4.170 0.001 0.000 0.287 100 I C 0.002 176.119 176.117 -0.001 0.000 1.069 100 I CA -0.663 60.636 61.300 -0.001 0.000 1.056 100 I CB 1.935 39.934 38.000 -0.001 0.000 1.229 100 I HN 0.390 nan 8.210 nan 0.000 0.429 101 R N 5.491 125.990 120.500 -0.001 0.000 2.267 101 R HA 0.437 4.778 4.340 0.001 0.000 0.319 101 R C 0.702 177.002 176.300 -0.001 0.000 1.067 101 R CA -0.125 55.974 56.100 -0.001 0.000 0.936 101 R CB 0.603 30.903 30.300 -0.001 0.000 1.006 101 R HN 0.739 nan 8.270 nan 0.000 0.452 102 I N 3.796 124.366 120.570 -0.001 0.000 2.252 102 I HA -0.255 3.916 4.170 0.001 0.000 0.245 102 I C 2.497 178.613 176.117 -0.001 0.000 1.102 102 I CA 1.177 62.476 61.300 -0.001 0.000 1.385 102 I CB -0.214 37.786 38.000 -0.001 0.000 1.064 102 I HN 0.694 nan 8.210 nan 0.000 0.414 103 R N 0.760 121.260 120.500 -0.001 0.000 2.115 103 R HA -0.158 4.183 4.340 0.001 0.000 0.230 103 R C 2.050 178.349 176.300 -0.001 0.000 1.111 103 R CA 2.100 58.199 56.100 -0.001 0.000 0.976 103 R CB -0.100 30.199 30.300 -0.001 0.000 0.870 103 R HN 0.468 nan 8.270 nan 0.000 0.445 104 T N -5.143 109.411 114.554 -0.001 0.000 2.969 104 T HA 0.275 4.626 4.350 0.001 0.000 0.250 104 T C 1.322 176.022 174.700 -0.001 0.000 1.021 104 T CA 0.415 62.515 62.100 -0.001 0.000 1.003 104 T CB 0.885 69.753 68.868 -0.001 0.000 1.040 104 T HN 0.360 nan 8.240 nan 0.000 0.492 105 G N 1.631 110.430 108.800 -0.001 0.000 2.179 105 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 105 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 105 G C -0.191 174.709 174.900 -0.001 0.000 0.977 105 G CA 0.127 45.227 45.100 -0.001 0.000 0.641 105 G HN 0.680 nan 8.290 nan 0.000 0.533 106 E N 0.642 120.842 120.200 -0.001 0.000 2.415 106 E HA 0.450 4.801 4.350 0.001 0.000 0.262 106 E C 0.443 177.042 176.600 -0.001 0.000 1.038 106 E CA 0.343 56.742 56.400 -0.001 0.000 0.921 106 E CB 0.592 30.291 29.700 -0.001 0.000 0.950 106 E HN 0.336 nan 8.360 nan 0.000 0.438 107 K N 2.585 122.985 120.400 -0.001 0.000 2.203 107 K HA 0.254 4.575 4.320 0.001 0.000 0.251 107 K C -0.091 176.509 176.600 -0.000 0.000 0.944 107 K CA -0.822 55.465 56.287 -0.001 0.000 0.829 107 K CB 1.346 33.846 32.500 -0.001 0.000 1.125 107 K HN 0.482 nan 8.250 nan 0.000 0.430 108 N N 0.630 119.329 118.700 -0.000 0.000 1.293 108 N HA -0.355 4.385 4.740 0.001 0.000 0.140 108 N C 1.110 176.620 175.510 -0.000 0.000 0.753 108 N CA 1.915 54.965 53.050 -0.000 0.000 0.979 108 N CB -1.485 37.002 38.487 -0.000 0.000 1.228 108 N HN 0.727 nan 8.380 nan 0.000 0.509 109 A N 0.619 123.439 122.820 -0.000 0.000 1.948 109 A HA -0.209 4.112 4.320 0.001 0.000 0.220 109 A C 1.684 179.268 177.584 -0.000 0.000 1.177 109 A CA 2.587 54.624 52.037 -0.000 0.000 0.636 109 A CB -0.596 18.404 19.000 -0.000 0.000 0.815 109 A HN 0.627 nan 8.150 nan 0.000 0.449 110 D N -0.214 120.186 120.400 -0.000 0.000 2.149 110 D HA 0.011 4.652 4.640 0.001 0.000 0.201 110 D C 2.107 178.407 176.300 -0.000 0.000 0.972 110 D CA 1.393 55.393 54.000 -0.000 0.000 0.835 110 D CB -0.349 40.451 40.800 -0.000 0.000 0.966 110 D HN 0.450 nan 8.370 nan 0.000 0.476 111 A N 0.103 122.923 122.820 -0.000 0.000 2.168 111 A HA 0.007 4.328 4.320 0.001 0.000 0.215 111 A C 2.143 179.727 177.584 -0.000 0.000 1.152 111 A CA 0.516 52.553 52.037 -0.000 0.000 0.716 111 A CB -0.289 18.711 19.000 -0.000 0.000 0.794 111 A HN 0.185 nan 8.150 nan 0.000 0.465 112 I N -0.967 119.603 120.570 -0.000 0.000 3.172 112 I HA 0.120 4.291 4.170 0.001 0.000 0.278 112 I C 1.673 177.790 176.117 -0.001 0.000 1.174 112 I CA 0.444 61.744 61.300 -0.000 0.000 1.445 112 I CB -0.218 37.782 38.000 -0.000 0.000 1.175 112 I HN 0.283 nan 8.210 nan 0.000 0.447 113 S N 1.763 117.463 115.700 -0.001 0.000 2.572 113 S HA 0.599 5.070 4.470 0.001 0.000 0.279 113 S C 0.438 175.038 174.600 -0.001 0.000 1.341 113 S CA -0.056 58.143 58.200 -0.001 0.000 1.043 113 S CB 0.257 nan 63.200 nan 0.000 0.887 113 S HN 0.273 nan 8.310 nan 0.000 0.516 114 A N 0.000 122.819 122.820 -0.001 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 114 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486