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 3bn4_1_A DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIR YT 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.127 176.117 0.017 0.000 1.063 3 I CA 0.000 61.322 61.300 0.037 0.000 1.566 3 I CB 0.000 38.052 38.000 0.087 0.000 1.214 4 A N 4.613 127.435 122.820 0.004 0.000 2.448 4 A HA 0.589 4.909 4.320 -0.001 0.000 0.239 4 A C -0.400 177.167 177.584 -0.028 0.000 1.080 4 A CA -0.079 51.949 52.037 -0.016 0.000 0.779 4 A CB 0.948 19.933 19.000 -0.025 0.000 1.026 4 A HN 0.662 nan 8.150 nan 0.000 0.499 5 V N 0.947 120.837 119.914 -0.040 0.000 2.588 5 V HA 0.773 4.893 4.120 -0.001 0.000 0.304 5 V C 0.220 176.284 176.094 -0.051 0.000 1.042 5 V CA 0.437 62.708 62.300 -0.048 0.000 0.877 5 V CB 1.676 33.475 31.823 -0.041 0.000 0.996 5 V HN 1.445 nan 8.190 nan 0.000 0.425 6 G N 6.918 115.690 108.800 -0.046 0.000 2.482 6 G HA2 0.788 4.747 3.960 -0.001 0.000 0.317 6 G HA3 0.788 4.747 3.960 -0.001 0.000 0.317 6 G C -0.955 173.934 174.900 -0.018 0.000 1.241 6 G CA -0.794 44.282 45.100 -0.040 0.000 0.967 6 G HN 1.210 nan 8.290 nan 0.000 0.482 7 M N 0.852 120.453 119.600 0.002 0.000 2.413 7 M HA 0.636 5.115 4.480 -0.001 0.000 0.287 7 M C -2.021 174.293 176.300 0.024 0.000 1.186 7 M CA -0.826 54.483 55.300 0.015 0.000 0.927 7 M CB 2.286 34.902 32.600 0.027 0.000 1.715 7 M HN 0.287 nan 8.290 nan 0.000 0.478 8 I N 1.505 122.083 120.570 0.014 0.000 2.465 8 I HA 0.459 4.629 4.170 -0.001 0.000 0.291 8 I C -0.779 175.346 176.117 0.014 0.000 1.014 8 I CA -0.374 60.933 61.300 0.012 0.000 1.093 8 I CB 2.309 40.307 38.000 -0.003 0.000 1.267 8 I HN 0.822 nan 8.210 nan 0.000 0.431 9 E N 5.037 125.247 120.200 0.017 0.000 2.176 9 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 9 E C -1.025 175.584 176.600 0.015 0.000 0.893 9 E CA -0.473 55.939 56.400 0.020 0.000 0.761 9 E CB 1.681 31.393 29.700 0.021 0.000 1.133 9 E HN 0.698 nan 8.360 nan 0.000 0.409 10 T N 1.193 115.757 114.554 0.016 0.000 2.930 10 T HA 0.452 4.802 4.350 -0.001 0.000 0.290 10 T C -0.637 174.079 174.700 0.027 0.000 1.052 10 T CA -0.975 61.132 62.100 0.013 0.000 1.017 10 T CB 1.223 70.088 68.868 -0.005 0.000 1.137 10 T HN 0.297 nan 8.240 nan 0.000 0.511 11 L N 1.997 123.235 121.223 0.025 0.000 2.261 11 L HA 0.669 5.008 4.340 -0.001 0.000 0.289 11 L C 0.490 177.386 176.870 0.043 0.000 1.059 11 L CA 1.175 56.036 54.840 0.034 0.000 0.816 11 L CB -0.256 41.818 42.059 0.025 0.000 1.191 11 L HN 1.410 nan 8.230 nan 0.000 0.431 12 G N 3.582 112.424 108.800 0.070 0.000 2.770 12 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.686 12 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.686 12 G C -0.306 174.668 174.900 0.125 0.000 1.180 12 G CA -0.103 45.054 45.100 0.094 0.000 0.767 12 G HN 0.643 nan 8.290 nan 0.000 0.646 13 F N 3.117 123.077 119.950 0.016 0.000 2.234 13 F HA 0.201 4.727 4.527 -0.001 0.000 0.296 13 F C 0.212 176.007 175.800 -0.007 0.000 1.089 13 F CA 1.716 59.723 58.000 0.011 0.000 1.343 13 F CB -0.298 38.710 39.000 0.012 0.000 1.040 13 F HN 0.379 nan 8.300 nan 0.000 0.498 14 P HA -0.190 nan 4.420 nan 0.000 0.216 14 P C 1.506 178.723 177.300 -0.138 0.000 1.150 14 P CA 2.325 65.391 63.100 -0.058 0.000 0.837 14 P CB -0.324 31.394 31.700 0.029 0.000 0.786 15 A N -0.831 121.934 122.820 -0.091 0.000 1.969 15 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 15 A C 2.405 179.909 177.584 -0.133 0.000 1.169 15 A CA 1.385 53.372 52.037 -0.085 0.000 0.635 15 A CB -1.594 17.382 19.000 -0.040 0.000 0.810 15 A HN 0.098 nan 8.150 nan 0.000 0.445 16 V N -0.362 119.431 119.914 -0.201 0.000 2.427 16 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 16 V C 2.507 178.418 176.094 -0.306 0.000 1.051 16 V CA 1.959 64.122 62.300 -0.228 0.000 1.048 16 V CB -0.151 31.550 31.823 -0.203 0.000 0.666 16 V HN 0.372 nan 8.190 nan 0.000 0.456 17 V N -0.102 119.543 119.914 -0.448 0.000 2.358 17 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 17 V C 2.480 178.455 176.094 -0.198 0.000 1.047 17 V CA 2.091 64.167 62.300 -0.373 0.000 1.035 17 V CB -0.622 30.951 31.823 -0.416 0.000 0.658 17 V HN 0.640 nan 8.190 nan 0.000 0.452 18 E N 1.195 121.301 120.200 -0.158 0.000 2.058 18 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 18 E C 2.126 178.676 176.600 -0.084 0.000 0.997 18 E CA 1.884 58.225 56.400 -0.098 0.000 0.801 18 E CB -0.596 29.058 29.700 -0.076 0.000 0.746 18 E HN 0.479 nan 8.360 nan 0.000 0.450 19 A N 1.080 123.846 122.820 -0.091 0.000 1.859 19 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 19 A C 2.540 180.084 177.584 -0.066 0.000 1.198 19 A CA 2.935 54.931 52.037 -0.069 0.000 0.629 19 A CB -1.430 17.530 19.000 -0.066 0.000 0.830 19 A HN 0.445 nan 8.150 nan 0.000 0.446 20 A N -0.487 122.281 122.820 -0.087 0.000 1.883 20 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 20 A C 1.878 179.427 177.584 -0.058 0.000 1.186 20 A CA 2.402 54.396 52.037 -0.072 0.000 0.624 20 A CB -0.839 18.104 19.000 -0.096 0.000 0.822 20 A HN 0.578 nan 8.150 nan 0.000 0.444 21 D N -0.819 119.541 120.400 -0.067 0.000 2.084 21 D HA -0.092 4.547 4.640 -0.001 0.000 0.194 21 D C 2.213 178.491 176.300 -0.037 0.000 0.990 21 D CA 1.690 55.660 54.000 -0.049 0.000 0.826 21 D CB -0.088 40.680 40.800 -0.053 0.000 0.971 21 D HN 0.320 nan 8.370 nan 0.000 0.453 22 S N -0.736 114.941 115.700 -0.038 0.000 2.368 22 S HA -0.165 4.305 4.470 -0.001 0.000 0.225 22 S C 2.040 176.626 174.600 -0.025 0.000 1.030 22 S CA 1.153 59.335 58.200 -0.029 0.000 0.999 22 S CB -0.250 62.932 63.200 -0.030 0.000 0.844 22 S HN 0.322 nan 8.310 nan 0.000 0.459 23 M N 0.973 120.557 119.600 -0.027 0.000 2.065 23 M HA -0.119 4.360 4.480 -0.001 0.000 0.259 23 M C 2.233 178.522 176.300 -0.018 0.000 1.069 23 M CA 1.564 56.851 55.300 -0.023 0.000 1.110 23 M CB -0.823 31.762 32.600 -0.025 0.000 1.328 23 M HN 0.369 nan 8.290 nan 0.000 0.405 24 V N -2.273 117.630 119.914 -0.018 0.000 2.970 24 V HA -0.127 3.992 4.120 -0.001 0.000 0.260 24 V C 1.821 177.909 176.094 -0.009 0.000 1.100 24 V CA 1.453 63.746 62.300 -0.011 0.000 1.122 24 V CB -0.938 30.879 31.823 -0.009 0.000 0.721 24 V HN 0.407 nan 8.190 nan 0.000 0.483 25 K N 0.894 121.287 120.400 -0.013 0.000 2.211 25 K HA 0.320 4.639 4.320 -0.001 0.000 0.201 25 K C 2.286 178.880 176.600 -0.009 0.000 1.052 25 K CA 1.068 57.349 56.287 -0.011 0.000 0.973 25 K CB -0.186 32.306 32.500 -0.014 0.000 0.766 25 K HN 0.526 nan 8.250 nan 0.000 0.466 26 A N 1.020 123.834 122.820 -0.011 0.000 2.067 26 A HA 0.257 4.576 4.320 -0.001 0.000 0.217 26 A C 0.786 178.365 177.584 -0.008 0.000 1.156 26 A CA 1.033 53.064 52.037 -0.010 0.000 0.683 26 A CB 0.058 19.051 19.000 -0.012 0.000 0.808 26 A HN 0.275 nan 8.150 nan 0.000 0.455 27 A N -1.518 121.298 122.820 -0.006 0.000 2.564 27 A HA 0.644 4.963 4.320 -0.001 0.000 0.291 27 A C -0.627 176.957 177.584 0.000 0.000 1.102 27 A CA -0.773 51.262 52.037 -0.004 0.000 0.660 27 A CB 0.401 19.398 19.000 -0.005 0.000 1.283 27 A HN 0.111 nan 8.150 nan 0.000 0.430 28 R N 0.684 121.185 120.500 0.003 0.000 3.268 28 R HA 0.365 4.704 4.340 -0.001 0.000 0.217 28 R C -0.400 175.909 176.300 0.016 0.000 1.568 28 R CA 0.223 56.329 56.100 0.009 0.000 1.322 28 R CB -0.518 29.788 30.300 0.010 0.000 1.280 28 R HN 0.713 nan 8.270 nan 0.000 0.667 29 V N -1.704 118.219 119.914 0.015 0.000 3.001 29 V HA 0.583 4.703 4.120 -0.001 0.000 0.314 29 V C -0.073 176.037 176.094 0.027 0.000 1.099 29 V CA -0.841 61.470 62.300 0.018 0.000 0.989 29 V CB 2.349 34.172 31.823 -0.000 0.000 1.040 29 V HN 0.192 nan 8.190 nan 0.000 0.434 30 T N 4.278 118.856 114.554 0.039 0.000 2.794 30 T HA 0.573 4.923 4.350 -0.001 0.000 0.280 30 T C -0.425 174.270 174.700 -0.008 0.000 0.987 30 T CA -0.174 61.952 62.100 0.044 0.000 0.993 30 T CB 1.243 70.191 68.868 0.134 0.000 0.939 30 T HN 0.871 nan 8.240 nan 0.000 0.449 31 L N 5.546 126.767 121.223 -0.004 0.000 2.361 31 L HA 0.303 4.643 4.340 -0.001 0.000 0.278 31 L C 0.966 177.824 176.870 -0.021 0.000 1.113 31 L CA 0.337 55.167 54.840 -0.017 0.000 0.849 31 L CB 0.490 42.544 42.059 -0.007 0.000 1.155 31 L HN 0.599 nan 8.230 nan 0.000 0.452 32 V N 1.910 121.788 119.914 -0.059 0.000 3.635 32 V HA 0.734 4.853 4.120 -0.001 0.000 0.266 32 V C 0.625 176.706 176.094 -0.021 0.000 1.316 32 V CA 0.543 62.794 62.300 -0.081 0.000 1.060 32 V CB -0.235 31.438 31.823 -0.249 0.000 0.820 32 V HN 0.865 nan 8.190 nan 0.000 0.447 33 G N -0.009 108.800 108.800 0.015 0.000 2.601 33 G HA2 0.581 4.540 3.960 -0.001 0.000 0.291 33 G HA3 0.581 4.540 3.960 -0.001 0.000 0.291 33 G C -2.003 172.990 174.900 0.155 0.000 1.456 33 G CA -0.296 44.846 45.100 0.071 0.000 0.804 33 G HN 0.875 nan 8.290 nan 0.000 0.499 34 Y N -0.482 119.822 120.300 0.006 0.000 2.396 34 Y HA 0.824 5.373 4.550 -0.000 0.000 0.332 34 Y C -1.084 174.836 175.900 0.032 0.000 1.034 34 Y CA -1.296 56.818 58.100 0.023 0.000 1.057 34 Y CB 2.598 41.089 38.460 0.052 0.000 1.220 34 Y HN 0.590 nan 8.280 nan 0.000 0.440 35 E N 3.695 123.857 120.200 -0.064 0.000 2.199 35 E HA 0.451 4.801 4.350 -0.001 0.000 0.265 35 E C -1.812 174.749 176.600 -0.064 0.000 0.882 35 E CA -0.817 55.504 56.400 -0.132 0.000 0.759 35 E CB 1.438 31.104 29.700 -0.056 0.000 1.148 35 E HN 0.677 nan 8.360 nan 0.000 0.412 36 K N 4.349 124.687 120.400 -0.103 0.000 2.206 36 K HA 0.447 4.767 4.320 -0.001 0.000 0.264 36 K C 0.424 177.009 176.600 -0.025 0.000 0.967 36 K CA -0.303 55.971 56.287 -0.022 0.000 0.844 36 K CB 1.381 33.873 32.500 -0.013 0.000 1.099 36 K HN 0.639 nan 8.250 nan 0.000 0.441 37 I N -1.464 119.105 120.570 -0.002 0.000 4.225 37 I HA 0.407 4.576 4.170 -0.001 0.000 0.327 37 I C 0.368 176.485 176.117 0.001 0.000 1.422 37 I CA -0.430 60.866 61.300 -0.006 0.000 1.150 37 I CB 0.574 38.571 38.000 -0.004 0.000 1.192 37 I HN 0.718 nan 8.210 nan 0.000 0.440 38 G N 0.849 109.654 108.800 0.009 0.000 2.712 38 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.683 38 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.683 38 G C 0.164 175.074 174.900 0.016 0.000 1.320 38 G CA -0.351 44.755 45.100 0.011 0.000 0.847 38 G HN 0.534 nan 8.290 nan 0.000 0.553 39 S N -1.416 114.293 115.700 0.015 0.000 3.561 39 S HA 0.077 4.546 4.470 -0.001 0.000 0.318 39 S C 2.762 177.377 174.600 0.025 0.000 1.181 39 S CA 2.268 60.478 58.200 0.017 0.000 0.916 39 S CB -1.312 61.895 63.200 0.012 0.000 0.966 39 S HN 2.960 nan 8.310 nan 0.000 0.550 40 G N 0.033 108.853 108.800 0.034 0.000 2.168 40 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.263 40 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.263 40 G C -0.138 174.797 174.900 0.059 0.000 0.977 40 G CA 0.625 45.754 45.100 0.049 0.000 0.659 40 G HN 0.730 nan 8.290 nan 0.000 0.533 41 R N -0.045 120.484 120.500 0.048 0.000 2.254 41 R HA 0.552 4.892 4.340 -0.001 0.000 0.318 41 R C 0.123 176.461 176.300 0.064 0.000 1.031 41 R CA 0.051 56.179 56.100 0.046 0.000 0.905 41 R CB 1.736 32.053 30.300 0.029 0.000 1.050 41 R HN 0.581 nan 8.270 nan 0.000 0.456 42 V N -0.743 119.218 119.914 0.079 0.000 2.841 42 V HA 0.630 4.749 4.120 -0.001 0.000 0.310 42 V C -0.454 175.689 176.094 0.081 0.000 1.090 42 V CA -0.750 61.617 62.300 0.112 0.000 0.930 42 V CB 2.252 34.197 31.823 0.202 0.000 1.014 42 V HN 0.638 nan 8.190 nan 0.000 0.425 43 T N 3.523 118.127 114.554 0.083 0.000 2.861 43 T HA 0.736 5.085 4.350 -0.001 0.000 0.287 43 T C -0.283 174.466 174.700 0.081 0.000 1.003 43 T CA -0.493 61.642 62.100 0.058 0.000 0.977 43 T CB 1.684 70.574 68.868 0.036 0.000 0.996 43 T HN 1.355 nan 8.240 nan 0.000 0.448 44 V N 0.894 120.838 119.914 0.051 0.000 2.667 44 V HA 0.834 4.953 4.120 -0.001 0.000 0.308 44 V C -0.789 175.317 176.094 0.020 0.000 1.048 44 V CA -1.052 61.279 62.300 0.051 0.000 0.928 44 V CB 1.245 33.075 31.823 0.011 0.000 1.004 44 V HN 0.821 nan 8.190 nan 0.000 0.444 45 I N 4.329 124.907 120.570 0.013 0.000 2.466 45 I HA 0.704 4.873 4.170 -0.001 0.000 0.289 45 I C -0.213 175.879 176.117 -0.042 0.000 1.026 45 I CA -0.803 60.487 61.300 -0.017 0.000 1.078 45 I CB 2.055 40.039 38.000 -0.027 0.000 1.249 45 I HN 0.782 nan 8.210 nan 0.000 0.429 46 V N 3.285 123.168 119.914 -0.051 0.000 2.960 46 V HA 0.779 4.899 4.120 -0.001 0.000 0.315 46 V C -0.673 175.368 176.094 -0.089 0.000 1.087 46 V CA -0.707 61.553 62.300 -0.067 0.000 0.982 46 V CB 2.184 33.984 31.823 -0.039 0.000 1.039 46 V HN 0.648 nan 8.190 nan 0.000 0.437 47 R N 1.382 121.818 120.500 -0.106 0.000 2.750 47 R HA 0.942 5.281 4.340 -0.001 0.000 0.281 47 R C 0.014 176.315 176.300 0.001 0.000 0.972 47 R CA 0.010 56.056 56.100 -0.090 0.000 0.912 47 R CB 1.662 31.820 30.300 -0.235 0.000 1.187 47 R HN 1.561 nan 8.270 nan 0.000 0.464 48 G N 0.779 109.593 108.800 0.023 0.000 2.315 48 G HA2 0.110 4.070 3.960 -0.001 0.000 0.294 48 G HA3 0.110 4.070 3.960 -0.001 0.000 0.294 48 G C -1.679 173.235 174.900 0.023 0.000 1.300 48 G CA -0.881 44.243 45.100 0.040 0.000 0.843 48 G HN 0.338 nan 8.290 nan 0.000 0.527 49 D N -0.251 120.160 120.400 0.018 0.000 2.423 49 D HA 0.188 4.828 4.640 -0.001 0.000 0.238 49 D C 1.707 178.006 176.300 -0.002 0.000 1.142 49 D CA 0.144 54.149 54.000 0.008 0.000 0.884 49 D CB 1.916 42.720 40.800 0.006 0.000 1.199 49 D HN 0.373 nan 8.370 nan 0.000 0.438 50 V N 2.625 122.535 119.914 -0.007 0.000 2.324 50 V HA -0.296 3.824 4.120 -0.001 0.000 0.250 50 V C 2.119 178.202 176.094 -0.018 0.000 1.060 50 V CA 2.926 65.215 62.300 -0.017 0.000 1.042 50 V CB -0.439 31.372 31.823 -0.019 0.000 0.650 50 V HN 0.716 nan 8.190 nan 0.000 0.450 51 S N -0.889 114.804 115.700 -0.012 0.000 2.383 51 S HA -0.186 4.283 4.470 -0.001 0.000 0.227 51 S C 1.851 176.445 174.600 -0.011 0.000 1.026 51 S CA 1.298 59.491 58.200 -0.012 0.000 0.981 51 S CB -0.573 62.622 63.200 -0.008 0.000 0.818 51 S HN 0.706 nan 8.310 nan 0.000 0.472 52 E N 1.362 121.557 120.200 -0.008 0.000 2.051 52 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 52 E C 2.400 178.993 176.600 -0.012 0.000 0.991 52 E CA 1.134 57.530 56.400 -0.007 0.000 0.799 52 E CB -0.892 28.807 29.700 -0.001 0.000 0.748 52 E HN 0.473 nan 8.360 nan 0.000 0.449 53 V N 1.492 121.397 119.914 -0.015 0.000 2.407 53 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 53 V C 2.549 178.626 176.094 -0.028 0.000 1.055 53 V CA 1.863 64.150 62.300 -0.023 0.000 1.049 53 V CB -0.477 31.328 31.823 -0.031 0.000 0.662 53 V HN 0.203 nan 8.190 nan 0.000 0.455 54 Q N 0.660 120.443 119.800 -0.028 0.000 2.124 54 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 54 Q C 2.101 178.089 176.000 -0.021 0.000 0.977 54 Q CA 2.177 57.963 55.803 -0.029 0.000 0.850 54 Q CB -0.559 28.163 28.738 -0.027 0.000 0.901 54 Q HN 0.585 nan 8.270 nan 0.000 0.429 55 A N -0.631 122.179 122.820 -0.016 0.000 1.873 55 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 55 A C 2.344 179.919 177.584 -0.014 0.000 1.186 55 A CA 1.675 53.704 52.037 -0.013 0.000 0.616 55 A CB -0.855 18.139 19.000 -0.010 0.000 0.823 55 A HN 0.414 nan 8.150 nan 0.000 0.442 56 S N -0.354 115.337 115.700 -0.015 0.000 2.353 56 S HA -0.167 4.302 4.470 -0.001 0.000 0.222 56 S C 1.946 176.535 174.600 -0.018 0.000 1.035 56 S CA 1.646 59.836 58.200 -0.016 0.000 1.025 56 S CB -0.592 62.597 63.200 -0.017 0.000 0.902 56 S HN 0.341 nan 8.310 nan 0.000 0.440 57 V N 1.553 121.455 119.914 -0.020 0.000 2.287 57 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 57 V C 2.541 178.627 176.094 -0.014 0.000 1.053 57 V CA 2.177 64.466 62.300 -0.018 0.000 1.027 57 V CB -1.397 30.413 31.823 -0.022 0.000 0.646 57 V HN 0.516 nan 8.190 nan 0.000 0.447 58 T N 0.384 114.930 114.554 -0.014 0.000 2.684 58 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 58 T C 2.048 176.741 174.700 -0.011 0.000 1.036 58 T CA 1.813 63.907 62.100 -0.011 0.000 1.148 58 T CB -0.470 68.391 68.868 -0.010 0.000 0.863 58 T HN 0.594 nan 8.240 nan 0.000 0.436 59 A N 1.350 124.163 122.820 -0.012 0.000 1.902 59 A HA 0.107 4.427 4.320 -0.001 0.000 0.217 59 A C 2.647 180.222 177.584 -0.016 0.000 1.181 59 A CA 1.948 53.977 52.037 -0.013 0.000 0.623 59 A CB -1.465 17.526 19.000 -0.014 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 G N 0.265 109.055 108.800 -0.018 0.000 2.529 60 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 60 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 60 G C 1.501 176.390 174.900 -0.018 0.000 1.177 60 G CA 1.376 46.463 45.100 -0.021 0.000 0.773 60 G HN 0.499 nan 8.290 nan 0.000 0.573 61 I N 0.196 120.758 120.570 -0.013 0.000 2.315 61 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 61 I C 2.762 178.873 176.117 -0.010 0.000 1.117 61 I CA 0.864 62.158 61.300 -0.009 0.000 1.404 61 I CB -0.103 37.895 38.000 -0.004 0.000 1.071 61 I HN 0.086 nan 8.210 nan 0.000 0.419 62 E N 0.919 121.113 120.200 -0.010 0.000 2.047 62 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 62 E C 1.831 178.423 176.600 -0.012 0.000 0.987 62 E CA 1.160 57.554 56.400 -0.009 0.000 0.799 62 E CB -0.347 29.348 29.700 -0.009 0.000 0.752 62 E HN 0.454 nan 8.360 nan 0.000 0.449 63 N N 0.763 119.454 118.700 -0.015 0.000 2.381 63 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 63 N C 1.769 177.267 175.510 -0.021 0.000 1.025 63 N CA 0.389 53.428 53.050 -0.018 0.000 0.888 63 N CB -0.196 38.278 38.487 -0.022 0.000 0.965 63 N HN 0.187 nan 8.380 nan 0.000 0.438 64 I N 0.593 121.151 120.570 -0.021 0.000 2.756 64 I HA -0.161 4.009 4.170 -0.001 0.000 0.262 64 I C 1.750 177.857 176.117 -0.016 0.000 1.225 64 I CA 0.615 61.901 61.300 -0.023 0.000 1.472 64 I CB -0.018 37.968 38.000 -0.023 0.000 1.094 64 I HN 0.102 nan 8.210 nan 0.000 0.454 65 R N 0.653 121.146 120.500 -0.012 0.000 2.241 65 R HA -0.097 4.243 4.340 -0.001 0.000 0.224 65 R C 1.735 178.029 176.300 -0.009 0.000 1.101 65 R CA 0.789 56.884 56.100 -0.009 0.000 0.995 65 R CB -0.262 30.034 30.300 -0.007 0.000 0.870 65 R HN 0.415 nan 8.270 nan 0.000 0.463 66 R N 0.464 120.957 120.500 -0.012 0.000 2.310 66 R HA 0.115 4.454 4.340 -0.001 0.000 0.202 66 R C -0.071 176.221 176.300 -0.012 0.000 0.933 66 R CA 0.126 56.219 56.100 -0.011 0.000 1.054 66 R CB 0.464 30.756 30.300 -0.013 0.000 0.985 66 R HN -0.061 nan 8.270 nan 0.000 0.489 67 V N 1.679 121.585 119.914 -0.013 0.000 2.407 67 V HA 0.090 4.209 4.120 -0.001 0.000 0.278 67 V C 0.020 176.110 176.094 -0.006 0.000 1.037 67 V CA -0.906 61.386 62.300 -0.013 0.000 0.900 67 V CB 1.393 33.204 31.823 -0.020 0.000 0.983 67 V HN 0.152 nan 8.190 nan 0.000 0.459 68 N N 3.371 122.070 118.700 -0.002 0.000 2.431 68 N HA 0.410 5.149 4.740 -0.001 0.000 0.265 68 N C 1.037 176.550 175.510 0.005 0.000 1.184 68 N CA 1.204 54.256 53.050 0.002 0.000 0.943 68 N CB 0.579 39.069 38.487 0.004 0.000 1.080 68 N HN 1.094 nan 8.380 nan 0.000 0.477 69 G N 1.870 110.674 108.800 0.006 0.000 2.136 69 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.242 69 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.242 69 G C 0.403 175.308 174.900 0.008 0.000 0.989 69 G CA -0.128 44.978 45.100 0.009 0.000 0.682 69 G HN 0.814 nan 8.290 nan 0.000 0.522 70 G N -0.498 108.303 108.800 0.002 0.000 2.403 70 G HA2 0.541 4.500 3.960 -0.001 0.000 0.259 70 G HA3 0.541 4.500 3.960 -0.001 0.000 0.259 70 G C -0.293 174.607 174.900 -0.000 0.000 1.244 70 G CA 0.465 45.564 45.100 -0.002 0.000 0.849 70 G HN 0.569 nan 8.290 nan 0.000 0.532 71 E N 1.312 121.512 120.200 0.001 0.000 2.304 71 E HA 0.353 4.703 4.350 -0.001 0.000 0.277 71 E C -1.286 175.315 176.600 0.002 0.000 0.898 71 E CA -0.643 55.759 56.400 0.003 0.000 0.764 71 E CB 2.366 32.070 29.700 0.007 0.000 1.216 71 E HN 0.281 nan 8.360 nan 0.000 0.419 72 V N 6.189 126.103 119.914 0.001 0.000 2.432 72 V HA 0.183 4.302 4.120 -0.001 0.000 0.275 72 V C 1.059 177.156 176.094 0.006 0.000 1.043 72 V CA -0.073 62.228 62.300 0.002 0.000 0.925 72 V CB 1.224 33.047 31.823 0.001 0.000 0.985 72 V HN 0.782 nan 8.190 nan 0.000 0.466 73 L N 3.340 124.569 121.223 0.009 0.000 2.357 73 L HA 0.257 4.597 4.340 -0.001 0.000 0.211 73 L C 0.877 177.752 176.870 0.009 0.000 1.075 73 L CA 0.602 55.447 54.840 0.009 0.000 0.830 73 L CB 0.451 42.517 42.059 0.010 0.000 0.996 73 L HN 0.841 nan 8.230 nan 0.000 0.467 74 S N -0.300 115.408 115.700 0.012 0.000 2.611 74 S HA 0.604 5.074 4.470 -0.001 0.000 0.268 74 S C -1.349 173.268 174.600 0.029 0.000 1.156 74 S CA -0.882 57.328 58.200 0.017 0.000 0.817 74 S CB 2.154 65.359 63.200 0.008 0.000 1.122 74 S HN 0.331 nan 8.310 nan 0.000 0.466 75 N N -0.659 118.071 118.700 0.049 0.000 3.043 75 N HA 0.714 5.453 4.740 -0.001 0.000 0.243 75 N C -1.451 174.150 175.510 0.153 0.000 1.347 75 N CA -0.677 52.415 53.050 0.071 0.000 0.896 75 N CB 1.217 39.729 38.487 0.042 0.000 1.501 75 N HN 1.036 nan 8.380 nan 0.000 0.504 76 H N -0.785 118.282 119.070 -0.005 0.000 3.020 76 H HA 0.615 5.171 4.556 -0.001 0.000 0.303 76 H C -1.968 173.357 175.328 -0.005 0.000 1.332 76 H CA -0.487 55.559 56.048 -0.004 0.000 1.282 76 H CB 1.009 30.769 29.762 -0.003 0.000 1.928 76 H HN 0.707 nan 8.280 nan 0.000 0.519 77 I N 4.489 124.711 120.570 -0.581 0.000 2.545 77 I HA 0.422 4.591 4.170 -0.001 0.000 0.292 77 I C -0.606 175.202 176.117 -0.515 0.000 1.040 77 I CA -0.655 60.419 61.300 -0.377 0.000 1.068 77 I CB 2.018 39.884 38.000 -0.223 0.000 1.251 77 I HN 0.387 nan 8.210 nan 0.000 0.424 78 I N 4.521 124.956 120.570 -0.226 0.000 2.410 78 I HA 0.362 4.531 4.170 -0.001 0.000 0.286 78 I C 1.009 177.089 176.117 -0.062 0.000 1.009 78 I CA -0.220 61.012 61.300 -0.113 0.000 1.111 78 I CB 2.074 40.074 38.000 0.001 0.000 1.262 78 I HN 0.756 nan 8.210 nan 0.000 0.443 79 A N 6.172 128.963 122.820 -0.050 0.000 1.902 79 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 79 A C 1.200 178.778 177.584 -0.010 0.000 1.181 79 A CA 1.345 53.365 52.037 -0.030 0.000 0.623 79 A CB -0.037 18.950 19.000 -0.022 0.000 0.818 79 A HN 0.713 nan 8.150 nan 0.000 0.443 80 R N -0.003 120.499 120.500 0.003 0.000 2.734 80 R HA 0.282 4.621 4.340 -0.001 0.000 0.268 80 R C -2.954 173.364 176.300 0.030 0.000 1.785 80 R CA -1.402 54.705 56.100 0.012 0.000 1.461 80 R CB 1.389 31.695 30.300 0.010 0.000 1.308 80 R HN 0.302 nan 8.270 nan 0.000 0.586 81 P HA -0.027 nan 4.420 nan 0.000 0.271 81 P C -0.601 176.751 177.300 0.087 0.000 1.216 81 P CA -0.148 62.991 63.100 0.065 0.000 0.776 81 P CB 0.731 32.458 31.700 0.046 0.000 0.881 82 H N 1.776 120.865 119.070 0.032 0.000 2.815 82 H HA -0.004 4.551 4.556 -0.001 0.000 0.350 82 H C 1.048 176.408 175.328 0.053 0.000 1.080 82 H CA 0.611 56.683 56.048 0.041 0.000 1.433 82 H CB 0.870 30.656 29.762 0.041 0.000 1.432 82 H HN 0.562 nan 8.280 nan 0.000 0.592 83 E N 3.145 123.308 120.200 -0.061 0.000 2.265 83 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 83 E C 1.784 178.563 176.600 0.299 0.000 0.996 83 E CA 0.930 57.383 56.400 0.088 0.000 0.832 83 E CB 0.085 29.805 29.700 0.035 0.000 0.756 83 E HN 0.741 nan 8.360 nan 0.000 0.491 84 N N -0.513 118.493 118.700 0.510 0.000 2.104 84 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 84 N C 1.520 177.194 175.510 0.273 0.000 1.024 84 N CA 0.659 53.942 53.050 0.388 0.000 0.853 84 N CB 0.054 38.681 38.487 0.234 0.000 1.008 84 N HN 0.066 nan 8.380 nan 0.000 0.424 85 L N 1.595 122.937 121.223 0.199 0.000 2.127 85 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 85 L C 2.189 179.095 176.870 0.060 0.000 1.089 85 L CA 1.395 56.299 54.840 0.107 0.000 0.757 85 L CB -0.561 41.547 42.059 0.081 0.000 0.899 85 L HN 0.234 nan 8.230 nan 0.000 0.434 86 E N -1.239 118.971 120.200 0.016 0.000 2.204 86 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 86 E C 2.014 178.463 176.600 -0.251 0.000 0.990 86 E CA 1.351 57.657 56.400 -0.156 0.000 0.821 86 E CB -0.270 29.257 29.700 -0.287 0.000 0.750 86 E HN 0.568 nan 8.360 nan 0.000 0.477 87 Y N -0.569 119.755 120.300 0.040 0.000 2.510 87 Y HA -0.004 4.546 4.550 -0.000 0.000 0.273 87 Y C 2.137 178.050 175.900 0.021 0.000 1.119 87 Y CA 0.238 58.357 58.100 0.031 0.000 1.286 87 Y CB 0.508 38.989 38.460 0.034 0.000 1.061 87 Y HN -0.152 nan 8.280 nan 0.000 0.542 88 V N -1.181 118.819 119.914 0.142 0.000 3.013 88 V HA 0.115 4.235 4.120 -0.001 0.000 0.238 88 V C 0.457 176.576 176.094 0.042 0.000 1.161 88 V CA 0.216 62.568 62.300 0.086 0.000 1.170 88 V CB 0.221 32.090 31.823 0.076 0.000 0.917 88 V HN -0.036 nan 8.190 nan 0.000 0.478 89 L N 2.049 123.289 121.223 0.027 0.000 2.344 89 L HA 0.420 4.760 4.340 -0.001 0.000 0.272 89 L C -2.096 174.766 176.870 -0.014 0.000 1.035 89 L CA -1.588 53.255 54.840 0.005 0.000 0.807 89 L CB 1.302 43.365 42.059 0.006 0.000 1.237 89 L HN 0.072 nan 8.230 nan 0.000 0.442 90 P HA 0.106 nan 4.420 nan 0.000 0.218 90 P C 0.385 177.655 177.300 -0.050 0.000 1.793 90 P CA 0.186 63.264 63.100 -0.037 0.000 0.941 90 P CB -0.437 31.238 31.700 -0.042 0.000 1.919 91 I N -2.737 117.796 120.570 -0.062 0.000 4.025 91 I HA 0.387 4.556 4.170 -0.001 0.000 0.336 91 I C 0.655 176.679 176.117 -0.155 0.000 1.390 91 I CA -0.761 60.484 61.300 -0.091 0.000 1.099 91 I CB 0.149 38.110 38.000 -0.065 0.000 1.049 91 I HN -0.155 nan 8.210 nan 0.000 0.394 92 R N 0.904 121.325 120.500 -0.132 0.000 2.500 92 R HA 0.306 4.645 4.340 -0.001 0.000 0.277 92 R C -0.945 175.264 176.300 -0.152 0.000 1.026 92 R CA -0.576 55.442 56.100 -0.136 0.000 1.058 92 R CB 0.589 30.840 30.300 -0.080 0.000 1.078 92 R HN 0.140 nan 8.270 nan 0.000 0.509 93 Y N 3.404 123.682 120.300 -0.037 0.000 2.601 93 Y HA -0.067 4.483 4.550 -0.001 0.000 0.349 93 Y C 0.878 176.766 175.900 -0.020 0.000 1.274 93 Y CA 0.312 58.398 58.100 -0.022 0.000 1.863 93 Y CB -1.182 37.264 38.460 -0.024 0.000 1.629 93 Y HN 0.628 nan 8.280 nan 0.000 0.439 94 T N 0.000 114.598 114.554 0.073 0.000 3.816 94 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 94 T CA 0.000 62.129 62.100 0.049 0.000 1.349 94 T CB 0.000 68.889 68.868 0.035 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658