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 3a5u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAGDTTITVV GNLTADPELR FTPSGAAVAN FTVASTPRMX XXXXGEWKDG DATA SEQUENCE EALFLRCNIW REAAENVAES LTRGSRVIVT GRLKQRSFET REXXKRTVVE DATA SEQUENCE VEVDEIGPSL RYATAKVNK 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 2.401 125.219 122.820 -0.003 0.000 1.819 2 A HA 0.612 4.931 4.320 -0.001 0.000 0.279 2 A C 0.280 177.862 177.584 -0.004 0.000 1.037 2 A CA -0.114 51.921 52.037 -0.003 0.000 0.917 2 A CB -0.315 18.684 19.000 -0.002 0.000 1.193 2 A HN 1.769 nan 8.150 nan 0.000 0.343 3 G N 1.737 110.534 108.800 -0.005 0.000 2.522 3 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.436 3 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.436 3 G C -0.297 174.599 174.900 -0.006 0.000 1.353 3 G CA 0.635 45.731 45.100 -0.006 0.000 0.917 3 G HN 0.896 nan 8.290 nan 0.000 0.527 4 D N 0.065 120.461 120.400 -0.006 0.000 2.192 4 D HA 0.475 5.114 4.640 -0.001 0.000 0.246 4 D C 0.046 176.344 176.300 -0.004 0.000 1.042 4 D CA -0.080 53.917 54.000 -0.006 0.000 0.847 4 D CB 1.330 42.125 40.800 -0.008 0.000 1.186 4 D HN 0.287 nan 8.370 nan 0.000 0.461 5 T N 1.780 116.332 114.554 -0.003 0.000 2.752 5 T HA 0.228 4.577 4.350 -0.001 0.000 0.295 5 T C 0.762 175.462 174.700 -0.001 0.000 0.923 5 T CA -0.236 61.863 62.100 -0.002 0.000 1.112 5 T CB 0.255 69.122 68.868 -0.002 0.000 0.884 5 T HN 0.372 nan 8.240 nan 0.000 0.525 6 T N 1.944 116.498 114.554 -0.000 0.000 2.902 6 T HA 0.773 5.122 4.350 -0.001 0.000 0.280 6 T C -0.161 174.539 174.700 0.001 0.000 0.992 6 T CA -0.900 61.200 62.100 0.001 0.000 1.015 6 T CB 1.083 69.952 68.868 0.002 0.000 1.044 6 T HN 0.580 nan 8.240 nan 0.000 0.520 7 I N 0.054 120.625 120.570 0.003 0.000 2.841 7 I HA 0.438 4.608 4.170 -0.001 0.000 0.298 7 I C -1.363 174.757 176.117 0.005 0.000 1.304 7 I CA -0.582 60.719 61.300 0.002 0.000 1.019 7 I CB 2.412 40.413 38.000 0.001 0.000 1.282 7 I HN 0.792 nan 8.210 nan 0.000 0.432 8 T N 5.694 120.250 114.554 0.003 0.000 2.807 8 T HA 0.626 4.975 4.350 -0.001 0.000 0.279 8 T C -0.938 173.763 174.700 0.001 0.000 0.993 8 T CA -0.406 61.696 62.100 0.004 0.000 0.970 8 T CB 1.811 70.679 68.868 -0.000 0.000 0.950 8 T HN 0.266 nan 8.240 nan 0.000 0.441 9 V N 3.560 123.478 119.914 0.006 0.000 2.656 9 V HA 0.610 4.730 4.120 -0.001 0.000 0.307 9 V C -0.522 175.572 176.094 0.000 0.000 1.051 9 V CA -0.759 61.542 62.300 0.001 0.000 0.893 9 V CB 2.181 34.008 31.823 0.006 0.000 0.999 9 V HN 0.690 nan 8.190 nan 0.000 0.426 10 V N 3.210 123.116 119.914 -0.013 0.000 2.555 10 V HA 1.039 5.158 4.120 -0.001 0.000 0.302 10 V C 0.507 176.585 176.094 -0.026 0.000 1.038 10 V CA 0.462 62.751 62.300 -0.019 0.000 0.887 10 V CB 1.334 33.140 31.823 -0.028 0.000 0.991 10 V HN 1.201 nan 8.190 nan 0.000 0.434 11 G N 3.816 112.602 108.800 -0.023 0.000 2.335 11 G HA2 0.252 4.211 3.960 -0.001 0.000 0.291 11 G HA3 0.252 4.211 3.960 -0.001 0.000 0.291 11 G C -1.908 172.978 174.900 -0.023 0.000 1.261 11 G CA -0.758 44.321 45.100 -0.036 0.000 0.871 11 G HN 0.489 nan 8.290 nan 0.000 0.491 12 N N 0.522 119.203 118.700 -0.033 0.000 2.321 12 N HA 0.422 5.161 4.740 -0.001 0.000 0.299 12 N C -0.151 175.360 175.510 0.001 0.000 1.048 12 N CA -0.558 52.482 53.050 -0.016 0.000 0.836 12 N CB 2.374 40.855 38.487 -0.009 0.000 1.269 12 N HN 0.424 nan 8.380 nan 0.000 0.486 13 L N 1.507 122.731 121.223 0.001 0.000 2.559 13 L HA -0.020 4.320 4.340 -0.001 0.000 0.274 13 L C 2.103 179.007 176.870 0.057 0.000 1.205 13 L CA 0.157 55.018 54.840 0.036 0.000 0.907 13 L CB 0.038 42.068 42.059 -0.048 0.000 1.153 13 L HN 0.725 nan 8.230 nan 0.000 0.490 14 T N -0.328 114.291 114.554 0.108 0.000 3.072 14 T HA 0.222 4.572 4.350 -0.001 0.000 0.266 14 T C 0.583 175.335 174.700 0.086 0.000 1.127 14 T CA 0.576 62.748 62.100 0.121 0.000 1.107 14 T CB 0.192 69.177 68.868 0.194 0.000 0.910 14 T HN 0.724 nan 8.240 nan 0.000 0.513 15 A N 0.170 123.034 122.820 0.073 0.000 2.515 15 A HA 0.589 4.908 4.320 -0.001 0.000 0.299 15 A C -1.704 175.897 177.584 0.028 0.000 1.179 15 A CA -0.944 51.123 52.037 0.049 0.000 0.656 15 A CB 0.387 19.420 19.000 0.054 0.000 1.306 15 A HN 0.189 nan 8.150 nan 0.000 0.459 16 D N 1.936 122.344 120.400 0.015 0.000 2.382 16 D HA 0.426 5.066 4.640 -0.001 0.000 0.245 16 D C -2.229 174.077 176.300 0.010 0.000 1.120 16 D CA -0.563 53.432 54.000 -0.008 0.000 0.890 16 D CB 0.565 41.360 40.800 -0.007 0.000 1.201 16 D HN 0.253 nan 8.370 nan 0.000 0.433 17 P HA 0.027 nan 4.420 nan 0.000 0.266 17 P C -0.464 176.853 177.300 0.029 0.000 1.215 17 P CA 0.038 63.164 63.100 0.044 0.000 0.763 17 P CB 0.497 32.174 31.700 -0.039 0.000 0.806 18 E N 2.125 122.349 120.200 0.040 0.000 2.265 18 E HA 0.137 4.486 4.350 -0.001 0.000 0.272 18 E C -0.235 176.328 176.600 -0.062 0.000 1.067 18 E CA -0.445 55.948 56.400 -0.011 0.000 0.900 18 E CB 0.334 30.022 29.700 -0.020 0.000 1.017 18 E HN 0.320 nan 8.360 nan 0.000 0.431 19 L N 4.459 125.631 121.223 -0.085 0.000 2.295 19 L HA 0.401 4.740 4.340 -0.001 0.000 0.285 19 L C -0.426 176.300 176.870 -0.240 0.000 1.035 19 L CA 0.078 54.806 54.840 -0.187 0.000 0.806 19 L CB 0.814 42.775 42.059 -0.162 0.000 1.214 19 L HN 0.449 nan 8.230 nan 0.000 0.426 20 R N 3.004 123.257 120.500 -0.411 0.000 2.947 20 R HA 0.661 5.000 4.340 -0.001 0.000 0.253 20 R C -1.634 174.232 176.300 -0.723 0.000 1.208 20 R CA -0.787 55.104 56.100 -0.349 0.000 1.012 20 R CB 1.770 31.971 30.300 -0.165 0.000 1.267 20 R HN 0.456 nan 8.270 nan 0.000 0.473 21 F N -0.032 119.908 119.950 -0.017 0.000 2.556 21 F HA 0.280 4.806 4.527 -0.002 0.000 0.314 21 F C 0.451 176.273 175.800 0.037 0.000 1.106 21 F CA -0.760 57.248 58.000 0.012 0.000 0.911 21 F CB 2.151 41.164 39.000 0.022 0.000 1.190 21 F HN 0.432 nan 8.300 nan 0.000 0.448 22 T N -0.177 114.513 114.554 0.227 0.000 2.868 22 T HA 0.230 4.580 4.350 -0.001 0.000 0.292 22 T C -1.948 172.863 174.700 0.185 0.000 1.028 22 T CA -1.571 60.655 62.100 0.209 0.000 1.059 22 T CB 1.157 70.194 68.868 0.281 0.000 0.991 22 T HN 0.289 nan 8.240 nan 0.000 0.531 23 P HA -0.162 nan 4.420 nan 0.000 0.219 23 P C 1.512 178.866 177.300 0.090 0.000 1.158 23 P CA 1.368 64.527 63.100 0.099 0.000 0.895 23 P CB -0.175 31.572 31.700 0.079 0.000 0.792 24 S N -2.279 113.479 115.700 0.097 0.000 2.607 24 S HA 0.226 4.696 4.470 -0.001 0.000 0.224 24 S C 1.423 176.083 174.600 0.101 0.000 0.969 24 S CA 0.818 59.067 58.200 0.082 0.000 0.927 24 S CB -0.656 62.587 63.200 0.071 0.000 0.772 24 S HN 0.409 nan 8.310 nan 0.000 0.533 25 G N 1.158 110.047 108.800 0.148 0.000 2.165 25 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.226 25 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.226 25 G C -0.008 175.057 174.900 0.276 0.000 1.035 25 G CA -0.225 44.987 45.100 0.187 0.000 0.744 25 G HN 0.809 nan 8.290 nan 0.000 0.501 26 A N 0.029 123.015 122.820 0.276 0.000 2.362 26 A HA 0.863 5.183 4.320 -0.001 0.000 0.276 26 A C 0.921 178.666 177.584 0.268 0.000 1.153 26 A CA 0.700 52.910 52.037 0.288 0.000 0.813 26 A CB 0.694 19.882 19.000 0.313 0.000 1.081 26 A HN 2.115 nan 8.150 nan 0.000 0.507 27 A N 2.501 125.432 122.820 0.185 0.000 2.484 27 A HA 0.471 4.791 4.320 -0.001 0.000 0.268 27 A C -0.027 177.419 177.584 -0.231 0.000 1.114 27 A CA -0.010 51.931 52.037 -0.161 0.000 0.780 27 A CB -0.125 18.838 19.000 -0.062 0.000 1.061 27 A HN 1.573 nan 8.150 nan 0.000 0.505 28 V N 3.171 122.796 119.914 -0.481 0.000 2.487 28 V HA 0.709 4.829 4.120 -0.001 0.000 0.298 28 V C 0.162 175.937 176.094 -0.532 0.000 1.028 28 V CA 0.037 61.931 62.300 -0.677 0.000 0.860 28 V CB 1.496 32.687 31.823 -1.054 0.000 0.991 28 V HN 1.296 nan 8.190 nan 0.000 0.427 29 A N 6.198 128.761 122.820 -0.428 0.000 2.318 29 A HA 0.822 5.142 4.320 -0.001 0.000 0.324 29 A C -0.449 177.011 177.584 -0.207 0.000 1.170 29 A CA -0.737 51.172 52.037 -0.214 0.000 0.810 29 A CB 0.825 19.796 19.000 -0.049 0.000 1.198 29 A HN 0.800 nan 8.150 nan 0.000 0.484 30 N N 0.674 119.294 118.700 -0.133 0.000 2.335 30 N HA 0.852 5.591 4.740 -0.001 0.000 0.304 30 N C -1.040 174.475 175.510 0.008 0.000 1.135 30 N CA 0.062 52.983 53.050 -0.215 0.000 0.817 30 N CB 2.069 40.434 38.487 -0.203 0.000 1.294 30 N HN 0.696 nan 8.380 nan 0.000 0.497 31 F N -2.417 117.484 119.950 -0.082 0.000 2.878 31 F HA 0.440 4.969 4.527 0.003 0.000 0.322 31 F C -1.396 174.387 175.800 -0.027 0.000 1.154 31 F CA -0.933 57.038 58.000 -0.048 0.000 0.896 31 F CB 1.001 39.972 39.000 -0.047 0.000 1.313 31 F HN 0.096 nan 8.300 nan 0.000 0.451 32 T N 1.630 116.330 114.554 0.245 0.000 2.848 32 T HA 0.620 4.970 4.350 -0.001 0.000 0.285 32 T C -1.228 173.603 174.700 0.218 0.000 0.995 32 T CA -0.705 61.485 62.100 0.150 0.000 0.970 32 T CB 1.975 70.925 68.868 0.137 0.000 0.976 32 T HN 0.623 nan 8.240 nan 0.000 0.441 33 V N 2.855 122.860 119.914 0.152 0.000 2.383 33 V HA 0.623 4.742 4.120 -0.001 0.000 0.275 33 V C 0.417 176.484 176.094 -0.046 0.000 1.036 33 V CA -0.813 61.543 62.300 0.094 0.000 0.889 33 V CB 0.968 32.849 31.823 0.096 0.000 0.985 33 V HN 1.075 nan 8.190 nan 0.000 0.459 34 A N 4.045 126.784 122.820 -0.136 0.000 2.279 34 A HA 0.607 4.926 4.320 -0.001 0.000 0.306 34 A C 0.280 177.656 177.584 -0.346 0.000 1.300 34 A CA -0.161 51.598 52.037 -0.464 0.000 0.925 34 A CB 0.680 19.428 19.000 -0.420 0.000 1.152 34 A HN 0.718 nan 8.150 nan 0.000 0.544 35 S N 2.317 117.795 115.700 -0.371 0.000 2.438 35 S HA 0.528 4.997 4.470 -0.001 0.000 0.316 35 S C -0.184 174.297 174.600 -0.199 0.000 1.084 35 S CA -0.306 57.772 58.200 -0.204 0.000 1.107 35 S CB 0.234 63.355 63.200 -0.132 0.000 0.981 35 S HN 0.653 nan 8.310 nan 0.000 0.466 36 T N 7.312 121.787 114.554 -0.132 0.000 2.770 36 T HA 0.412 4.762 4.350 -0.001 0.000 0.297 36 T C -2.580 172.096 174.700 -0.040 0.000 0.997 36 T CA -1.034 61.014 62.100 -0.087 0.000 0.949 36 T CB 1.026 69.856 68.868 -0.064 0.000 0.941 36 T HN 0.429 nan 8.240 nan 0.000 0.457 37 P HA 0.184 nan 4.420 nan 0.000 0.261 37 P C 0.832 178.131 177.300 -0.001 0.000 1.203 37 P CA -0.366 62.728 63.100 -0.011 0.000 0.767 37 P CB 0.723 32.419 31.700 -0.006 0.000 0.785 38 R N 5.626 126.129 120.500 0.005 0.000 2.083 38 R HA -0.013 4.326 4.340 -0.001 0.000 0.237 38 R C 1.232 177.538 176.300 0.010 0.000 1.137 38 R CA 2.036 58.143 56.100 0.012 0.000 0.951 38 R CB -1.362 28.951 30.300 0.022 0.000 0.851 38 R HN 0.507 nan 8.270 nan 0.000 0.434 46 E N -0.149 120.054 120.200 0.005 0.000 2.436 46 E HA 0.389 4.739 4.350 -0.001 0.000 0.262 46 E C 0.961 177.565 176.600 0.007 0.000 1.063 46 E CA 0.680 57.084 56.400 0.006 0.000 0.944 46 E CB -0.431 29.273 29.700 0.006 0.000 0.950 46 E HN 1.530 nan 8.360 nan 0.000 0.444 47 W N -0.133 121.172 121.300 0.008 0.000 1.645 47 W HA 0.488 5.147 4.660 -0.001 0.000 0.602 47 W C 1.712 178.236 176.519 0.008 0.000 1.821 47 W CA 2.080 59.430 57.345 0.009 0.000 2.025 47 W CB -0.851 28.616 29.460 0.011 0.000 2.869 47 W HN 1.389 nan 8.180 nan 0.000 0.806 48 K N -2.424 117.982 120.400 0.009 0.000 3.164 48 K HA 0.352 4.671 4.320 -0.001 0.000 0.214 48 K C 0.942 177.548 176.600 0.010 0.000 1.957 48 K CA 1.420 57.712 56.287 0.008 0.000 1.446 48 K CB -0.594 31.910 32.500 0.006 0.000 2.272 48 K HN 1.528 nan 8.250 nan 0.000 0.592 49 D N 1.487 121.895 120.400 0.014 0.000 3.058 49 D HA 0.513 5.153 4.640 -0.001 0.000 0.272 49 D C 0.798 177.113 176.300 0.024 0.000 1.350 49 D CA 0.212 54.223 54.000 0.019 0.000 0.863 49 D CB -0.242 40.572 40.800 0.024 0.000 1.064 49 D HN 0.884 nan 8.370 nan 0.000 0.488 50 G N 0.032 108.843 108.800 0.019 0.000 2.902 50 G HA2 0.203 4.163 3.960 -0.001 0.000 0.240 50 G HA3 0.203 4.163 3.960 -0.001 0.000 0.240 50 G C 0.471 175.391 174.900 0.033 0.000 1.244 50 G CA -0.122 44.992 45.100 0.022 0.000 0.862 50 G HN 0.507 nan 8.290 nan 0.000 0.603 51 E N -0.050 120.175 120.200 0.041 0.000 2.614 51 E HA 0.358 4.707 4.350 -0.001 0.000 0.245 51 E C 0.722 177.360 176.600 0.063 0.000 1.039 51 E CA 0.499 56.938 56.400 0.066 0.000 0.948 51 E CB -0.188 29.550 29.700 0.064 0.000 0.937 51 E HN 0.685 nan 8.360 nan 0.000 0.498 52 A N 4.330 127.204 122.820 0.090 0.000 2.386 52 A HA 0.414 4.734 4.320 -0.001 0.000 0.248 52 A C -0.639 176.940 177.584 -0.009 0.000 1.082 52 A CA -0.561 51.451 52.037 -0.041 0.000 0.789 52 A CB 0.436 19.315 19.000 -0.202 0.000 1.025 52 A HN 0.659 nan 8.150 nan 0.000 0.490 53 L N 1.326 122.433 121.223 -0.193 0.000 2.307 53 L HA 0.723 5.062 4.340 -0.001 0.000 0.284 53 L C -1.424 175.288 176.870 -0.263 0.000 1.023 53 L CA -0.098 54.704 54.840 -0.064 0.000 0.810 53 L CB 0.786 42.823 42.059 -0.036 0.000 1.231 53 L HN 0.524 nan 8.230 nan 0.000 0.423 54 F N 6.016 125.970 119.950 0.007 0.000 2.427 54 F HA 0.553 5.079 4.527 -0.001 0.000 0.348 54 F C -0.519 175.277 175.800 -0.006 0.000 1.125 54 F CA -0.524 57.480 58.000 0.006 0.000 0.989 54 F CB 1.307 40.311 39.000 0.006 0.000 1.165 54 F HN 0.195 nan 8.300 nan 0.000 0.442 55 L N 3.761 125.043 121.223 0.098 0.000 2.356 55 L HA 0.572 4.911 4.340 -0.001 0.000 0.277 55 L C -0.168 176.700 176.870 -0.003 0.000 0.996 55 L CA -1.036 53.827 54.840 0.039 0.000 0.822 55 L CB 1.981 44.043 42.059 0.004 0.000 1.256 55 L HN 0.478 nan 8.230 nan 0.000 0.413 56 R N 1.702 122.174 120.500 -0.046 0.000 2.390 56 R HA 0.468 4.808 4.340 -0.001 0.000 0.291 56 R C -1.229 174.940 176.300 -0.219 0.000 1.070 56 R CA 0.072 56.096 56.100 -0.127 0.000 1.014 56 R CB 0.670 30.894 30.300 -0.127 0.000 1.007 56 R HN 0.636 nan 8.270 nan 0.000 0.466 57 C N 3.604 122.648 119.300 -0.427 0.000 2.561 57 C HA 0.628 5.087 4.460 -0.001 0.000 0.319 57 C C -0.998 173.616 174.990 -0.627 0.000 1.198 57 C CA -0.929 57.745 59.018 -0.573 0.000 1.665 57 C CB 1.757 28.940 27.740 -0.927 0.000 2.258 57 C HN 0.822 nan 8.230 nan 0.000 0.493 58 N N 1.798 120.258 118.700 -0.401 0.000 2.258 58 N HA 0.736 5.475 4.740 -0.001 0.000 0.299 58 N C -1.262 174.099 175.510 -0.248 0.000 1.047 58 N CA -0.297 52.541 53.050 -0.353 0.000 0.814 58 N CB 2.188 40.585 38.487 -0.150 0.000 1.413 58 N HN 0.771 nan 8.380 nan 0.000 0.478 59 I N 0.485 120.836 120.570 -0.364 0.000 2.802 59 I HA 0.544 4.713 4.170 -0.001 0.000 0.298 59 I C -1.551 174.334 176.117 -0.387 0.000 1.176 59 I CA -0.718 60.491 61.300 -0.152 0.000 1.025 59 I CB 1.695 39.730 38.000 0.058 0.000 1.243 59 I HN 0.431 nan 8.210 nan 0.000 0.424 60 W N 6.075 127.370 121.300 -0.009 0.000 2.762 60 W HA 0.749 5.409 4.660 -0.000 0.000 0.355 60 W C 0.309 176.825 176.519 -0.004 0.000 1.124 60 W CA -0.090 57.245 57.345 -0.017 0.000 1.141 60 W CB 0.561 30.012 29.460 -0.015 0.000 1.432 60 W HN 0.603 nan 8.180 nan 0.000 0.586 61 R N -0.100 120.566 120.500 0.276 0.000 3.772 61 R HA -0.356 3.984 4.340 -0.001 0.000 0.499 61 R C 1.435 177.798 176.300 0.105 0.000 0.241 61 R CA 1.329 57.533 56.100 0.174 0.000 1.562 61 R CB -1.079 29.318 30.300 0.162 0.000 0.987 61 R HN 0.753 nan 8.270 nan 0.000 0.571 62 E N 0.841 121.097 120.200 0.093 0.000 2.114 62 E HA -0.283 4.066 4.350 -0.001 0.000 0.199 62 E C 1.982 178.614 176.600 0.052 0.000 1.008 62 E CA 1.985 58.426 56.400 0.068 0.000 0.810 62 E CB -0.115 29.620 29.700 0.059 0.000 0.739 62 E HN 0.546 nan 8.360 nan 0.000 0.456 63 A N 1.044 123.901 122.820 0.061 0.000 1.933 63 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 63 A C 2.401 180.005 177.584 0.033 0.000 1.175 63 A CA 1.851 53.918 52.037 0.050 0.000 0.628 63 A CB -0.706 18.337 19.000 0.070 0.000 0.814 63 A HN 0.436 nan 8.150 nan 0.000 0.444 64 A N -0.143 122.691 122.820 0.023 0.000 1.908 64 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 64 A C 1.920 179.483 177.584 -0.035 0.000 1.181 64 A CA 1.861 53.880 52.037 -0.029 0.000 0.627 64 A CB -0.561 18.372 19.000 -0.112 0.000 0.818 64 A HN 0.636 nan 8.150 nan 0.000 0.445 65 E N -0.084 120.107 120.200 -0.014 0.000 2.051 65 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 65 E C 1.883 178.482 176.600 -0.002 0.000 0.991 65 E CA 1.245 57.646 56.400 0.002 0.000 0.799 65 E CB -0.165 29.560 29.700 0.041 0.000 0.748 65 E HN 0.597 nan 8.360 nan 0.000 0.449 66 N N 0.396 119.097 118.700 0.002 0.000 2.120 66 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 66 N C 1.970 177.460 175.510 -0.033 0.000 1.024 66 N CA 0.857 53.902 53.050 -0.008 0.000 0.852 66 N CB -0.487 38.001 38.487 0.001 0.000 1.003 66 N HN 0.014 nan 8.380 nan 0.000 0.424 67 V N 1.852 121.742 119.914 -0.040 0.000 2.287 67 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 67 V C 2.442 178.474 176.094 -0.103 0.000 1.053 67 V CA 1.917 64.161 62.300 -0.093 0.000 1.027 67 V CB -0.973 30.801 31.823 -0.082 0.000 0.646 67 V HN 0.328 nan 8.190 nan 0.000 0.447 68 A N -0.854 121.926 122.820 -0.066 0.000 2.015 68 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 68 A C 2.127 179.685 177.584 -0.043 0.000 1.163 68 A CA 1.691 53.694 52.037 -0.056 0.000 0.646 68 A CB -0.359 18.615 19.000 -0.043 0.000 0.806 68 A HN 0.663 nan 8.150 nan 0.000 0.448 69 E N -0.723 119.457 120.200 -0.034 0.000 2.318 69 E HA 0.013 4.363 4.350 -0.001 0.000 0.193 69 E C 1.564 178.144 176.600 -0.033 0.000 0.998 69 E CA 0.878 57.265 56.400 -0.022 0.000 0.859 69 E CB 0.157 29.852 29.700 -0.008 0.000 0.812 69 E HN 0.556 nan 8.360 nan 0.000 0.492 70 S N 0.062 115.731 115.700 -0.051 0.000 2.514 70 S HA 0.196 4.665 4.470 -0.001 0.000 0.223 70 S C 0.619 175.174 174.600 -0.075 0.000 1.046 70 S CA -0.028 58.139 58.200 -0.055 0.000 0.914 70 S CB 0.672 63.840 63.200 -0.053 0.000 0.807 70 S HN 0.021 nan 8.310 nan 0.000 0.497 71 L N 1.745 122.904 121.223 -0.107 0.000 2.322 71 L HA 0.666 5.005 4.340 -0.001 0.000 0.269 71 L C 0.174 176.974 176.870 -0.116 0.000 1.012 71 L CA -0.546 54.210 54.840 -0.139 0.000 0.815 71 L CB 2.048 43.960 42.059 -0.246 0.000 1.295 71 L HN 0.147 nan 8.230 nan 0.000 0.438 72 T N -2.227 112.266 114.554 -0.101 0.000 2.778 72 T HA 0.366 4.715 4.350 -0.001 0.000 0.293 72 T C -0.400 174.264 174.700 -0.059 0.000 1.144 72 T CA -0.997 61.062 62.100 -0.068 0.000 1.010 72 T CB 1.677 70.520 68.868 -0.041 0.000 1.325 72 T HN 0.583 nan 8.240 nan 0.000 0.515 73 R N -0.164 120.318 120.500 -0.029 0.000 2.619 73 R HA 0.301 4.640 4.340 -0.001 0.000 0.268 73 R C 1.514 177.807 176.300 -0.012 0.000 0.990 73 R CA 1.940 58.035 56.100 -0.010 0.000 1.092 73 R CB -0.665 29.639 30.300 0.006 0.000 0.935 73 R HN 1.509 nan 8.270 nan 0.000 0.415 74 G N 2.240 111.038 108.800 -0.004 0.000 2.205 74 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.261 74 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.261 74 G C -0.057 174.837 174.900 -0.010 0.000 0.980 74 G CA 0.443 45.542 45.100 -0.002 0.000 0.632 74 G HN 0.650 nan 8.290 nan 0.000 0.533 75 S N 0.806 116.487 115.700 -0.032 0.000 2.537 75 S HA 0.351 4.821 4.470 -0.001 0.000 0.286 75 S C 0.714 175.294 174.600 -0.034 0.000 1.299 75 S CA -0.202 57.973 58.200 -0.041 0.000 1.067 75 S CB 1.190 64.341 63.200 -0.082 0.000 0.864 75 S HN 0.575 nan 8.310 nan 0.000 0.494 76 R N 2.518 123.011 120.500 -0.012 0.000 2.298 76 R HA 0.424 4.763 4.340 -0.001 0.000 0.310 76 R C -0.514 175.766 176.300 -0.034 0.000 1.068 76 R CA -0.311 55.785 56.100 -0.007 0.000 0.957 76 R CB 0.231 30.548 30.300 0.028 0.000 1.003 76 R HN 0.545 nan 8.270 nan 0.000 0.454 77 V N 2.363 122.256 119.914 -0.036 0.000 2.962 77 V HA 0.598 4.717 4.120 -0.001 0.000 0.313 77 V C -0.338 175.744 176.094 -0.021 0.000 1.099 77 V CA -1.122 61.154 62.300 -0.040 0.000 0.971 77 V CB 2.113 33.900 31.823 -0.060 0.000 1.028 77 V HN 0.630 nan 8.190 nan 0.000 0.430 78 I N 2.410 122.969 120.570 -0.019 0.000 2.354 78 I HA 0.705 4.874 4.170 -0.001 0.000 0.292 78 I C -0.720 175.407 176.117 0.016 0.000 0.989 78 I CA -0.876 60.420 61.300 -0.008 0.000 1.188 78 I CB 1.721 39.710 38.000 -0.018 0.000 1.342 78 I HN 0.397 nan 8.210 nan 0.000 0.457 79 V N 4.484 124.417 119.914 0.031 0.000 2.638 79 V HA 0.540 4.660 4.120 -0.001 0.000 0.306 79 V C -0.135 175.982 176.094 0.038 0.000 1.052 79 V CA -0.383 61.951 62.300 0.057 0.000 0.885 79 V CB 2.430 34.312 31.823 0.098 0.000 0.999 79 V HN 0.903 nan 8.190 nan 0.000 0.424 80 T N 1.135 115.713 114.554 0.039 0.000 2.876 80 T HA 0.963 5.312 4.350 -0.001 0.000 0.289 80 T C -0.006 174.714 174.700 0.032 0.000 1.014 80 T CA -0.111 62.005 62.100 0.027 0.000 0.986 80 T CB 2.190 71.069 68.868 0.019 0.000 1.021 80 T HN 1.228 nan 8.240 nan 0.000 0.458 81 G N 1.369 110.183 108.800 0.022 0.000 2.450 81 G HA2 0.625 4.584 3.960 -0.001 0.000 0.273 81 G HA3 0.625 4.584 3.960 -0.001 0.000 0.273 81 G C -1.872 173.035 174.900 0.013 0.000 1.221 81 G CA -1.150 43.963 45.100 0.023 0.000 0.900 81 G HN 0.921 nan 8.290 nan 0.000 0.483 82 R N -0.113 120.393 120.500 0.010 0.000 2.621 82 R HA 0.604 4.943 4.340 -0.001 0.000 0.284 82 R C -0.996 175.304 176.300 -0.000 0.000 0.998 82 R CA -0.906 55.196 56.100 0.004 0.000 0.895 82 R CB 2.037 32.338 30.300 0.002 0.000 1.195 82 R HN 0.417 nan 8.270 nan 0.000 0.450 83 L N 2.948 124.169 121.223 -0.003 0.000 2.410 83 L HA 0.247 4.586 4.340 -0.001 0.000 0.273 83 L C -0.071 176.794 176.870 -0.008 0.000 1.152 83 L CA 0.151 54.987 54.840 -0.007 0.000 0.855 83 L CB 0.472 42.528 42.059 -0.006 0.000 1.129 83 L HN 0.466 nan 8.230 nan 0.000 0.463 84 K N 3.817 124.210 120.400 -0.012 0.000 2.422 84 K HA 0.413 4.733 4.320 -0.001 0.000 0.251 84 K C -0.991 175.598 176.600 -0.018 0.000 0.933 84 K CA -0.731 55.549 56.287 -0.011 0.000 0.798 84 K CB 2.304 34.800 32.500 -0.006 0.000 1.238 84 K HN 0.462 nan 8.250 nan 0.000 0.428 85 Q N 1.262 121.054 119.800 -0.012 0.000 2.222 85 Q HA 0.447 4.786 4.340 -0.001 0.000 0.252 85 Q C -0.898 175.093 176.000 -0.015 0.000 0.926 85 Q CA -0.470 55.325 55.803 -0.013 0.000 0.899 85 Q CB 1.538 30.275 28.738 -0.001 0.000 1.250 85 Q HN 0.356 nan 8.270 nan 0.000 0.441 86 R N 1.051 121.535 120.500 -0.027 0.000 2.584 86 R HA 0.454 4.794 4.340 -0.001 0.000 0.276 86 R C -1.456 174.850 176.300 0.010 0.000 1.046 86 R CA -0.334 55.751 56.100 -0.025 0.000 0.906 86 R CB 1.924 32.180 30.300 -0.074 0.000 1.215 86 R HN 0.698 nan 8.270 nan 0.000 0.449 87 S N 3.574 119.321 115.700 0.079 0.000 2.608 87 S HA 0.690 5.160 4.470 -0.001 0.000 0.291 87 S C -1.011 173.781 174.600 0.321 0.000 1.146 87 S CA -0.654 57.666 58.200 0.200 0.000 1.043 87 S CB 1.029 64.309 63.200 0.134 0.000 1.037 87 S HN 0.489 nan 8.310 nan 0.000 0.520 88 F N -0.622 119.331 119.950 0.005 0.000 2.623 88 F HA 0.544 5.070 4.527 -0.001 0.000 0.323 88 F C 0.449 176.251 175.800 0.003 0.000 1.158 88 F CA -1.068 56.935 58.000 0.005 0.000 1.030 88 F CB 0.946 39.948 39.000 0.004 0.000 1.280 88 F HN 0.330 nan 8.300 nan 0.000 0.474 89 E N 2.465 122.633 120.200 -0.054 0.000 2.007 89 E HA -0.108 4.241 4.350 -0.001 0.000 0.203 89 E C 1.236 177.649 176.600 -0.311 0.000 1.020 89 E CA 2.652 58.962 56.400 -0.151 0.000 0.845 89 E CB -0.805 28.859 29.700 -0.059 0.000 0.779 89 E HN 1.223 nan 8.360 nan 0.000 0.466 90 T N -0.587 113.816 114.554 -0.252 0.000 3.247 90 T HA -0.030 4.319 4.350 -0.001 0.000 0.434 90 T C 0.388 174.981 174.700 -0.179 0.000 0.770 90 T CA 2.093 64.043 62.100 -0.250 0.000 2.236 90 T CB -2.344 66.228 68.868 -0.493 0.000 1.678 90 T HN 0.857 nan 8.240 nan 0.000 0.645 91 R N -0.904 119.534 120.500 -0.103 0.000 3.055 91 R HA 0.545 4.885 4.340 -0.001 0.000 0.265 91 R C 0.677 176.931 176.300 -0.078 0.000 0.947 91 R CA 2.037 58.092 56.100 -0.075 0.000 0.652 91 R CB -2.715 27.545 30.300 -0.066 0.000 1.367 91 R HN 3.255 nan 8.270 nan 0.000 0.441 96 R N -0.131 120.293 120.500 -0.126 0.000 2.902 96 R HA 0.987 5.327 4.340 -0.001 0.000 0.258 96 R C 0.154 176.692 176.300 0.396 0.000 1.071 96 R CA -0.076 56.106 56.100 0.136 0.000 1.024 96 R CB 1.512 31.911 30.300 0.165 0.000 1.184 96 R HN 1.621 nan 8.270 nan 0.000 0.492 97 T N 0.573 115.289 114.554 0.270 0.000 2.890 97 T HA 0.554 4.904 4.350 -0.001 0.000 0.295 97 T C -0.859 173.891 174.700 0.084 0.000 0.993 97 T CA 0.067 62.268 62.100 0.168 0.000 0.979 97 T CB 0.401 69.327 68.868 0.097 0.000 0.967 97 T HN 1.380 nan 8.240 nan 0.000 0.441 98 V N 3.018 122.924 119.914 -0.013 0.000 2.769 98 V HA 0.863 4.982 4.120 -0.001 0.000 0.312 98 V C -0.162 175.894 176.094 -0.065 0.000 1.061 98 V CA -0.923 61.341 62.300 -0.060 0.000 0.931 98 V CB 1.636 33.362 31.823 -0.163 0.000 1.010 98 V HN 0.612 nan 8.190 nan 0.000 0.433 99 V N 3.554 123.444 119.914 -0.040 0.000 2.546 99 V HA 0.521 4.640 4.120 -0.001 0.000 0.284 99 V C 0.208 176.271 176.094 -0.052 0.000 1.050 99 V CA -0.067 62.212 62.300 -0.035 0.000 0.981 99 V CB 0.985 32.799 31.823 -0.014 0.000 0.990 99 V HN 1.092 nan 8.190 nan 0.000 0.474 100 E N 2.429 122.596 120.200 -0.055 0.000 2.393 100 E HA 0.591 4.940 4.350 -0.001 0.000 0.273 100 E C -1.715 174.852 176.600 -0.054 0.000 0.918 100 E CA -0.893 55.464 56.400 -0.072 0.000 0.773 100 E CB 2.698 32.340 29.700 -0.096 0.000 1.275 100 E HN 0.366 nan 8.360 nan 0.000 0.451 101 V N 1.521 121.392 119.914 -0.072 0.000 2.394 101 V HA 0.191 4.311 4.120 -0.001 0.000 0.282 101 V C -0.223 175.844 176.094 -0.045 0.000 1.031 101 V CA -0.569 61.701 62.300 -0.050 0.000 0.881 101 V CB 1.234 33.027 31.823 -0.050 0.000 0.982 101 V HN 0.623 nan 8.190 nan 0.000 0.451 102 E N 4.193 124.395 120.200 0.003 0.000 1.963 102 E HA 0.336 4.685 4.350 -0.001 0.000 0.274 102 E C -0.476 176.159 176.600 0.058 0.000 1.061 102 E CA -0.273 56.161 56.400 0.057 0.000 0.847 102 E CB 0.832 30.576 29.700 0.073 0.000 1.083 102 E HN 0.517 nan 8.360 nan 0.000 0.402 103 V N 4.934 124.879 119.914 0.053 0.000 2.788 103 V HA -0.054 4.065 4.120 -0.001 0.000 0.307 103 V C 0.682 176.832 176.094 0.093 0.000 1.069 103 V CA 0.537 62.879 62.300 0.070 0.000 1.173 103 V CB 0.885 32.762 31.823 0.089 0.000 0.925 103 V HN 0.758 nan 8.190 nan 0.000 0.492 104 D N 1.023 121.466 120.400 0.070 0.000 2.597 104 D HA 0.176 4.816 4.640 -0.001 0.000 0.261 104 D C 0.496 176.831 176.300 0.059 0.000 1.023 104 D CA 0.520 54.556 54.000 0.060 0.000 0.927 104 D CB 0.726 41.548 40.800 0.038 0.000 1.168 104 D HN 0.657 nan 8.370 nan 0.000 0.491 105 E N 0.095 120.328 120.200 0.056 0.000 2.390 105 E HA 0.552 4.902 4.350 -0.001 0.000 0.277 105 E C -0.892 175.742 176.600 0.058 0.000 0.939 105 E CA -0.625 55.805 56.400 0.050 0.000 0.769 105 E CB 3.301 33.019 29.700 0.031 0.000 1.251 105 E HN -0.004 nan 8.360 nan 0.000 0.450 106 I N -0.397 120.202 120.570 0.050 0.000 2.841 106 I HA 0.709 4.878 4.170 -0.001 0.000 0.298 106 I C -1.363 174.756 176.117 0.004 0.000 1.304 106 I CA -0.301 61.025 61.300 0.043 0.000 1.019 106 I CB 2.206 40.256 38.000 0.083 0.000 1.282 106 I HN 0.608 nan 8.210 nan 0.000 0.432 107 G N 5.381 114.171 108.800 -0.016 0.000 2.720 107 G HA2 0.585 4.544 3.960 -0.001 0.000 0.295 107 G HA3 0.585 4.544 3.960 -0.001 0.000 0.295 107 G C -3.340 171.532 174.900 -0.046 0.000 1.437 107 G CA -1.043 44.038 45.100 -0.032 0.000 0.886 107 G HN 0.348 nan 8.290 nan 0.000 0.509 108 P HA 0.250 nan 4.420 nan 0.000 0.275 108 P C 0.220 177.492 177.300 -0.047 0.000 1.227 108 P CA 0.036 63.104 63.100 -0.054 0.000 0.781 108 P CB 1.677 33.347 31.700 -0.050 0.000 0.906 109 S N 2.580 118.249 115.700 -0.052 0.000 2.580 109 S HA 0.191 4.661 4.470 -0.001 0.000 0.274 109 S C 1.032 175.588 174.600 -0.073 0.000 1.329 109 S CA -0.645 57.513 58.200 -0.069 0.000 1.036 109 S CB -0.274 62.871 63.200 -0.091 0.000 0.919 109 S HN 0.366 nan 8.310 nan 0.000 0.515 110 L N 4.555 125.728 121.223 -0.084 0.000 2.653 110 L HA 0.266 4.605 4.340 -0.001 0.000 0.231 110 L C 2.362 179.160 176.870 -0.119 0.000 1.153 110 L CA -0.058 54.737 54.840 -0.075 0.000 0.933 110 L CB -0.337 41.690 42.059 -0.054 0.000 1.175 110 L HN 0.769 nan 8.230 nan 0.000 0.473 111 R N 0.304 120.664 120.500 -0.233 0.000 2.075 111 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 111 R C 0.734 176.783 176.300 -0.418 0.000 1.126 111 R CA 1.672 57.505 56.100 -0.445 0.000 0.963 111 R CB 0.162 29.994 30.300 -0.780 0.000 0.858 111 R HN 0.265 nan 8.270 nan 0.000 0.435 112 Y N -1.540 118.751 120.300 -0.015 0.000 2.707 112 Y HA 0.547 5.095 4.550 -0.004 0.000 0.249 112 Y C -0.161 175.730 175.900 -0.015 0.000 1.166 112 Y CA -0.298 57.794 58.100 -0.014 0.000 1.184 112 Y CB 1.035 39.486 38.460 -0.015 0.000 1.240 112 Y HN 0.135 nan 8.280 nan 0.000 0.547 113 A N -0.249 122.625 122.820 0.089 0.000 2.610 113 A HA 0.753 5.073 4.320 -0.001 0.000 0.291 113 A C -0.408 177.187 177.584 0.018 0.000 1.086 113 A CA -0.417 51.651 52.037 0.052 0.000 0.677 113 A CB 0.710 19.735 19.000 0.043 0.000 1.278 113 A HN 0.063 nan 8.150 nan 0.000 0.414 114 T N -1.221 113.340 114.554 0.012 0.000 2.940 114 T HA 0.892 5.241 4.350 -0.001 0.000 0.288 114 T C -0.241 174.457 174.700 -0.004 0.000 1.033 114 T CA -0.124 61.977 62.100 0.002 0.000 1.033 114 T CB 1.798 70.668 68.868 0.004 0.000 1.079 114 T HN 2.226 nan 8.240 nan 0.000 0.496 115 A N 0.307 123.122 122.820 -0.008 0.000 2.427 115 A HA 0.827 5.146 4.320 -0.001 0.000 0.298 115 A C -0.237 177.341 177.584 -0.009 0.000 1.036 115 A CA -0.978 51.052 52.037 -0.011 0.000 0.701 115 A CB 0.983 19.973 19.000 -0.016 0.000 1.250 115 A HN 1.337 nan 8.150 nan 0.000 0.412 116 K N 1.731 122.125 120.400 -0.009 0.000 2.266 116 K HA 0.610 4.930 4.320 -0.001 0.000 0.274 116 K C -0.455 176.140 176.600 -0.008 0.000 1.090 116 K CA -0.391 55.892 56.287 -0.007 0.000 0.925 116 K CB 0.610 33.106 32.500 -0.006 0.000 1.225 116 K HN 0.967 nan 8.250 nan 0.000 0.458 117 V N 1.417 121.326 119.914 -0.008 0.000 2.555 117 V HA 0.365 4.485 4.120 -0.001 0.000 0.286 117 V C 1.074 177.166 176.094 -0.004 0.000 1.044 117 V CA -0.062 62.234 62.300 -0.007 0.000 1.026 117 V CB 1.024 32.843 31.823 -0.007 0.000 0.981 117 V HN 0.923 nan 8.190 nan 0.000 0.480 118 N N 3.179 121.877 118.700 -0.003 0.000 3.044 118 N HA 0.543 5.283 4.740 -0.001 0.000 0.254 118 N C 0.211 175.722 175.510 0.001 0.000 1.253 118 N CA 0.119 53.168 53.050 -0.001 0.000 0.944 118 N CB 0.610 39.097 38.487 -0.000 0.000 1.217 118 N HN 0.919 nan 8.380 nan 0.000 0.498 119 K N 0.000 120.401 120.400 0.001 0.000 2.780 119 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 119 K CA 0.000 56.289 56.287 0.003 0.000 0.838 119 K CB 0.000 32.501 32.500 0.002 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543