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_C 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 0.000 176.134 176.117 0.029 0.000 1.063 3 I CA 0.000 61.330 61.300 0.049 0.000 1.566 3 I CB 0.000 38.066 38.000 0.110 0.000 1.214 4 A N 4.630 127.458 122.820 0.013 0.000 2.448 4 A HA 0.580 4.900 4.320 -0.000 0.000 0.239 4 A C -0.389 177.182 177.584 -0.022 0.000 1.080 4 A CA -0.077 51.954 52.037 -0.009 0.000 0.779 4 A CB 0.950 19.938 19.000 -0.020 0.000 1.026 4 A HN 0.643 nan 8.150 nan 0.000 0.499 5 V N 1.090 120.983 119.914 -0.035 0.000 2.588 5 V HA 0.772 4.892 4.120 -0.000 0.000 0.304 5 V C 0.270 176.334 176.094 -0.049 0.000 1.042 5 V CA 0.432 62.705 62.300 -0.046 0.000 0.877 5 V CB 1.629 33.429 31.823 -0.038 0.000 0.996 5 V HN 1.415 nan 8.190 nan 0.000 0.425 6 G N 6.939 115.712 108.800 -0.045 0.000 2.482 6 G HA2 0.783 4.743 3.960 -0.000 0.000 0.317 6 G HA3 0.783 4.743 3.960 -0.000 0.000 0.317 6 G C -0.948 173.941 174.900 -0.019 0.000 1.241 6 G CA -0.798 44.278 45.100 -0.040 0.000 0.967 6 G HN 1.187 nan 8.290 nan 0.000 0.482 7 M N 0.817 120.418 119.600 0.002 0.000 2.413 7 M HA 0.646 5.126 4.480 -0.000 0.000 0.287 7 M C -2.021 174.293 176.300 0.023 0.000 1.186 7 M CA -0.838 54.471 55.300 0.015 0.000 0.927 7 M CB 2.320 34.936 32.600 0.026 0.000 1.715 7 M HN 0.287 nan 8.290 nan 0.000 0.478 8 I N 1.503 122.081 120.570 0.014 0.000 2.498 8 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 8 I C -0.805 175.320 176.117 0.013 0.000 1.032 8 I CA -0.363 60.944 61.300 0.011 0.000 1.073 8 I CB 2.297 40.295 38.000 -0.004 0.000 1.251 8 I HN 0.822 nan 8.210 nan 0.000 0.426 9 E N 5.122 125.332 120.200 0.017 0.000 2.158 9 E HA 0.528 4.878 4.350 -0.000 0.000 0.271 9 E C -1.041 175.568 176.600 0.015 0.000 0.911 9 E CA -0.465 55.947 56.400 0.020 0.000 0.767 9 E CB 1.693 31.406 29.700 0.021 0.000 1.120 9 E HN 0.693 nan 8.360 nan 0.000 0.405 10 T N 1.260 115.824 114.554 0.017 0.000 2.924 10 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 10 T C -0.675 174.041 174.700 0.028 0.000 1.045 10 T CA -0.979 61.129 62.100 0.013 0.000 1.015 10 T CB 1.231 70.097 68.868 -0.004 0.000 1.103 10 T HN 0.300 nan 8.240 nan 0.000 0.496 11 L N 2.183 123.422 121.223 0.026 0.000 2.268 11 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 11 L C 0.498 177.394 176.870 0.044 0.000 1.064 11 L CA 1.198 56.059 54.840 0.035 0.000 0.824 11 L CB -0.325 41.749 42.059 0.026 0.000 1.202 11 L HN 1.412 nan 8.230 nan 0.000 0.433 12 G N 3.572 112.416 108.800 0.072 0.000 2.770 12 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 12 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 12 G C -0.328 174.650 174.900 0.129 0.000 1.180 12 G CA -0.110 45.049 45.100 0.098 0.000 0.767 12 G HN 0.629 nan 8.290 nan 0.000 0.646 13 F N 3.094 123.054 119.950 0.017 0.000 2.270 13 F HA 0.212 4.740 4.527 0.001 0.000 0.295 13 F C 0.191 175.987 175.800 -0.007 0.000 1.087 13 F CA 1.622 59.629 58.000 0.013 0.000 1.365 13 F CB -0.274 38.734 39.000 0.014 0.000 1.056 13 F HN 0.381 nan 8.300 nan 0.000 0.506 14 P HA -0.201 nan 4.420 nan 0.000 0.215 14 P C 1.564 178.784 177.300 -0.134 0.000 1.153 14 P CA 2.391 65.461 63.100 -0.049 0.000 0.853 14 P CB -0.331 31.391 31.700 0.036 0.000 0.788 15 A N -0.767 122.003 122.820 -0.084 0.000 1.933 15 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 15 A C 2.428 179.933 177.584 -0.131 0.000 1.175 15 A CA 1.612 53.600 52.037 -0.081 0.000 0.628 15 A CB -1.656 17.322 19.000 -0.037 0.000 0.814 15 A HN 0.110 nan 8.150 nan 0.000 0.444 16 V N -0.382 119.413 119.914 -0.199 0.000 2.515 16 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 16 V C 2.498 178.409 176.094 -0.306 0.000 1.058 16 V CA 1.911 64.074 62.300 -0.227 0.000 1.064 16 V CB -0.147 31.553 31.823 -0.204 0.000 0.675 16 V HN 0.377 nan 8.190 nan 0.000 0.461 17 V N -0.107 119.540 119.914 -0.444 0.000 2.358 17 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 17 V C 2.479 178.454 176.094 -0.199 0.000 1.047 17 V CA 2.061 64.138 62.300 -0.373 0.000 1.035 17 V CB -0.609 30.964 31.823 -0.417 0.000 0.658 17 V HN 0.635 nan 8.190 nan 0.000 0.452 18 E N 1.228 121.334 120.200 -0.157 0.000 2.058 18 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 18 E C 2.128 178.678 176.600 -0.084 0.000 0.997 18 E CA 1.861 58.203 56.400 -0.097 0.000 0.801 18 E CB -0.594 29.061 29.700 -0.075 0.000 0.746 18 E HN 0.476 nan 8.360 nan 0.000 0.450 19 A N 1.075 123.840 122.820 -0.091 0.000 1.859 19 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 19 A C 2.536 180.079 177.584 -0.067 0.000 1.198 19 A CA 2.943 54.939 52.037 -0.069 0.000 0.629 19 A CB -1.416 17.544 19.000 -0.067 0.000 0.830 19 A HN 0.443 nan 8.150 nan 0.000 0.446 20 A N -0.518 122.249 122.820 -0.089 0.000 1.883 20 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 20 A C 1.877 179.425 177.584 -0.060 0.000 1.186 20 A CA 2.352 54.344 52.037 -0.075 0.000 0.624 20 A CB -0.830 18.110 19.000 -0.101 0.000 0.822 20 A HN 0.578 nan 8.150 nan 0.000 0.444 21 D N -0.788 119.571 120.400 -0.068 0.000 2.084 21 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 21 D C 2.216 178.494 176.300 -0.037 0.000 0.990 21 D CA 1.706 55.676 54.000 -0.050 0.000 0.826 21 D CB -0.095 40.673 40.800 -0.054 0.000 0.971 21 D HN 0.314 nan 8.370 nan 0.000 0.453 22 S N -0.730 114.946 115.700 -0.039 0.000 2.359 22 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 22 S C 2.043 176.628 174.600 -0.025 0.000 1.035 22 S CA 1.286 59.468 58.200 -0.030 0.000 1.018 22 S CB -0.276 62.905 63.200 -0.030 0.000 0.876 22 S HN 0.322 nan 8.310 nan 0.000 0.448 23 M N 0.923 120.506 119.600 -0.028 0.000 2.065 23 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 23 M C 2.243 178.532 176.300 -0.018 0.000 1.069 23 M CA 1.595 56.881 55.300 -0.023 0.000 1.110 23 M CB -0.823 31.762 32.600 -0.026 0.000 1.328 23 M HN 0.377 nan 8.290 nan 0.000 0.405 24 V N -2.161 117.742 119.914 -0.018 0.000 2.759 24 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 24 V C 1.844 177.932 176.094 -0.009 0.000 1.080 24 V CA 1.524 63.818 62.300 -0.011 0.000 1.101 24 V CB -0.950 30.867 31.823 -0.009 0.000 0.698 24 V HN 0.412 nan 8.190 nan 0.000 0.477 25 K N 0.889 121.281 120.400 -0.013 0.000 2.186 25 K HA 0.308 4.628 4.320 -0.000 0.000 0.202 25 K C 2.295 178.890 176.600 -0.009 0.000 1.052 25 K CA 1.092 57.372 56.287 -0.011 0.000 0.965 25 K CB -0.216 32.276 32.500 -0.014 0.000 0.746 25 K HN 0.530 nan 8.250 nan 0.000 0.457 26 A N 0.982 123.795 122.820 -0.011 0.000 2.067 26 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 26 A C 0.784 178.364 177.584 -0.007 0.000 1.156 26 A CA 1.025 53.056 52.037 -0.009 0.000 0.683 26 A CB 0.058 19.051 19.000 -0.011 0.000 0.808 26 A HN 0.277 nan 8.150 nan 0.000 0.455 27 A N -1.493 121.324 122.820 -0.006 0.000 2.564 27 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 27 A C -0.633 176.952 177.584 0.002 0.000 1.102 27 A CA -0.770 51.265 52.037 -0.003 0.000 0.660 27 A CB 0.411 19.408 19.000 -0.004 0.000 1.283 27 A HN 0.110 nan 8.150 nan 0.000 0.430 28 R N 0.692 121.195 120.500 0.005 0.000 3.268 28 R HA 0.371 4.711 4.340 -0.000 0.000 0.217 28 R C -0.406 175.906 176.300 0.020 0.000 1.568 28 R CA 0.200 56.307 56.100 0.012 0.000 1.322 28 R CB -0.466 29.841 30.300 0.011 0.000 1.280 28 R HN 0.705 nan 8.270 nan 0.000 0.667 29 V N -1.652 118.273 119.914 0.020 0.000 3.001 29 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 29 V C -0.055 176.060 176.094 0.035 0.000 1.099 29 V CA -0.836 61.480 62.300 0.026 0.000 0.989 29 V CB 2.339 34.165 31.823 0.004 0.000 1.040 29 V HN 0.198 nan 8.190 nan 0.000 0.434 30 T N 4.193 118.778 114.554 0.052 0.000 2.794 30 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 30 T C -0.436 174.257 174.700 -0.012 0.000 0.987 30 T CA -0.169 61.963 62.100 0.054 0.000 0.993 30 T CB 1.224 70.189 68.868 0.161 0.000 0.939 30 T HN 0.869 nan 8.240 nan 0.000 0.449 31 L N 5.626 126.844 121.223 -0.008 0.000 2.361 31 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 31 L C 0.970 177.823 176.870 -0.028 0.000 1.113 31 L CA 0.347 55.173 54.840 -0.023 0.000 0.849 31 L CB 0.486 42.538 42.059 -0.012 0.000 1.155 31 L HN 0.595 nan 8.230 nan 0.000 0.452 32 V N 1.958 121.832 119.914 -0.067 0.000 3.635 32 V HA 0.736 4.856 4.120 -0.000 0.000 0.266 32 V C 0.629 176.709 176.094 -0.023 0.000 1.316 32 V CA 0.571 62.819 62.300 -0.086 0.000 1.060 32 V CB -0.210 31.463 31.823 -0.250 0.000 0.820 32 V HN 0.866 nan 8.190 nan 0.000 0.447 33 G N -0.033 108.774 108.800 0.013 0.000 2.601 33 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 33 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 33 G C -2.009 172.985 174.900 0.156 0.000 1.456 33 G CA -0.300 44.843 45.100 0.071 0.000 0.804 33 G HN 0.879 nan 8.290 nan 0.000 0.499 34 Y N -0.520 119.783 120.300 0.004 0.000 2.396 34 Y HA 0.821 5.371 4.550 -0.001 0.000 0.332 34 Y C -1.076 174.843 175.900 0.031 0.000 1.034 34 Y CA -1.295 56.818 58.100 0.021 0.000 1.057 34 Y CB 2.581 41.070 38.460 0.048 0.000 1.220 34 Y HN 0.580 nan 8.280 nan 0.000 0.440 35 E N 3.684 123.847 120.200 -0.062 0.000 2.199 35 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 35 E C -1.790 174.769 176.600 -0.069 0.000 0.882 35 E CA -0.832 55.490 56.400 -0.131 0.000 0.759 35 E CB 1.428 31.095 29.700 -0.055 0.000 1.148 35 E HN 0.678 nan 8.360 nan 0.000 0.412 36 K N 4.386 124.720 120.400 -0.109 0.000 2.206 36 K HA 0.432 4.752 4.320 -0.000 0.000 0.264 36 K C 0.439 177.023 176.600 -0.026 0.000 0.967 36 K CA -0.288 55.984 56.287 -0.025 0.000 0.844 36 K CB 1.348 33.837 32.500 -0.018 0.000 1.099 36 K HN 0.634 nan 8.250 nan 0.000 0.441 37 I N -1.372 119.196 120.570 -0.002 0.000 4.147 37 I HA 0.403 4.572 4.170 -0.000 0.000 0.329 37 I C 0.392 176.509 176.117 0.001 0.000 1.424 37 I CA -0.419 60.877 61.300 -0.006 0.000 1.127 37 I CB 0.517 38.514 38.000 -0.004 0.000 1.128 37 I HN 0.717 nan 8.210 nan 0.000 0.417 38 G N 0.839 109.645 108.800 0.009 0.000 2.712 38 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.683 38 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.683 38 G C 0.168 175.078 174.900 0.016 0.000 1.320 38 G CA -0.345 44.762 45.100 0.011 0.000 0.847 38 G HN 0.517 nan 8.290 nan 0.000 0.553 39 S N -1.452 114.256 115.700 0.015 0.000 3.476 39 S HA 0.075 4.545 4.470 -0.000 0.000 0.309 39 S C 2.750 177.365 174.600 0.025 0.000 1.222 39 S CA 2.290 60.500 58.200 0.016 0.000 0.922 39 S CB -1.311 61.896 63.200 0.012 0.000 1.023 39 S HN 2.966 nan 8.310 nan 0.000 0.591 40 G N -0.013 108.807 108.800 0.034 0.000 2.168 40 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 40 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 40 G C -0.152 174.783 174.900 0.059 0.000 0.977 40 G CA 0.592 45.721 45.100 0.049 0.000 0.659 40 G HN 0.727 nan 8.290 nan 0.000 0.533 41 R N -0.064 120.465 120.500 0.048 0.000 2.254 41 R HA 0.564 4.904 4.340 -0.000 0.000 0.318 41 R C 0.121 176.460 176.300 0.064 0.000 1.031 41 R CA 0.022 56.150 56.100 0.047 0.000 0.905 41 R CB 1.774 32.091 30.300 0.029 0.000 1.050 41 R HN 0.570 nan 8.270 nan 0.000 0.456 42 V N -0.795 119.166 119.914 0.078 0.000 2.841 42 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 42 V C -0.448 175.695 176.094 0.081 0.000 1.090 42 V CA -0.768 61.599 62.300 0.110 0.000 0.930 42 V CB 2.272 34.217 31.823 0.203 0.000 1.014 42 V HN 0.638 nan 8.190 nan 0.000 0.425 43 T N 3.233 117.837 114.554 0.084 0.000 2.861 43 T HA 0.737 5.087 4.350 -0.000 0.000 0.287 43 T C -0.343 174.405 174.700 0.080 0.000 1.003 43 T CA -0.490 61.644 62.100 0.058 0.000 0.977 43 T CB 1.698 70.587 68.868 0.035 0.000 0.996 43 T HN 1.364 nan 8.240 nan 0.000 0.448 44 V N 0.929 120.872 119.914 0.049 0.000 2.581 44 V HA 0.830 4.950 4.120 -0.000 0.000 0.303 44 V C -0.801 175.304 176.094 0.018 0.000 1.041 44 V CA -1.049 61.280 62.300 0.048 0.000 0.907 44 V CB 1.276 33.105 31.823 0.009 0.000 0.994 44 V HN 0.823 nan 8.190 nan 0.000 0.442 45 I N 4.492 125.068 120.570 0.010 0.000 2.466 45 I HA 0.707 4.877 4.170 -0.000 0.000 0.289 45 I C -0.175 175.913 176.117 -0.048 0.000 1.026 45 I CA -0.823 60.465 61.300 -0.020 0.000 1.078 45 I CB 2.039 40.021 38.000 -0.030 0.000 1.249 45 I HN 0.780 nan 8.210 nan 0.000 0.429 46 V N 3.333 123.213 119.914 -0.057 0.000 2.960 46 V HA 0.780 4.900 4.120 -0.000 0.000 0.315 46 V C -0.670 175.365 176.094 -0.099 0.000 1.087 46 V CA -0.705 61.551 62.300 -0.075 0.000 0.982 46 V CB 2.180 33.978 31.823 -0.043 0.000 1.039 46 V HN 0.652 nan 8.190 nan 0.000 0.437 47 R N 1.359 121.786 120.500 -0.122 0.000 2.686 47 R HA 0.931 5.271 4.340 -0.000 0.000 0.283 47 R C -0.023 176.287 176.300 0.017 0.000 0.978 47 R CA 0.022 56.060 56.100 -0.102 0.000 0.897 47 R CB 1.653 31.771 30.300 -0.303 0.000 1.192 47 R HN 1.560 nan 8.270 nan 0.000 0.457 48 G N 0.851 109.678 108.800 0.044 0.000 2.315 48 G HA2 0.126 4.086 3.960 -0.000 0.000 0.294 48 G HA3 0.126 4.086 3.960 -0.000 0.000 0.294 48 G C -1.683 173.237 174.900 0.034 0.000 1.300 48 G CA -0.889 44.246 45.100 0.058 0.000 0.843 48 G HN 0.332 nan 8.290 nan 0.000 0.527 49 D N -0.193 120.223 120.400 0.026 0.000 2.449 49 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 49 D C 1.712 178.013 176.300 0.002 0.000 1.149 49 D CA 0.141 54.149 54.000 0.013 0.000 0.878 49 D CB 1.922 42.727 40.800 0.009 0.000 1.198 49 D HN 0.368 nan 8.370 nan 0.000 0.446 50 V N 2.723 122.634 119.914 -0.004 0.000 2.324 50 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 50 V C 2.115 178.200 176.094 -0.016 0.000 1.060 50 V CA 2.923 65.214 62.300 -0.015 0.000 1.042 50 V CB -0.426 31.387 31.823 -0.017 0.000 0.650 50 V HN 0.717 nan 8.190 nan 0.000 0.450 51 S N -0.943 114.751 115.700 -0.010 0.000 2.383 51 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 51 S C 1.842 176.436 174.600 -0.010 0.000 1.026 51 S CA 1.257 59.451 58.200 -0.010 0.000 0.981 51 S CB -0.539 62.656 63.200 -0.007 0.000 0.818 51 S HN 0.708 nan 8.310 nan 0.000 0.472 52 E N 1.415 121.611 120.200 -0.006 0.000 2.051 52 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 52 E C 2.406 179.000 176.600 -0.010 0.000 0.991 52 E CA 1.139 57.536 56.400 -0.005 0.000 0.799 52 E CB -0.931 28.770 29.700 0.002 0.000 0.748 52 E HN 0.465 nan 8.360 nan 0.000 0.449 53 V N 1.553 121.459 119.914 -0.013 0.000 2.407 53 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 53 V C 2.556 178.634 176.094 -0.027 0.000 1.055 53 V CA 1.901 64.188 62.300 -0.021 0.000 1.049 53 V CB -0.487 31.319 31.823 -0.028 0.000 0.662 53 V HN 0.206 nan 8.190 nan 0.000 0.455 54 Q N 0.597 120.381 119.800 -0.027 0.000 2.124 54 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 54 Q C 2.115 178.103 176.000 -0.020 0.000 0.977 54 Q CA 2.165 57.951 55.803 -0.028 0.000 0.850 54 Q CB -0.579 28.143 28.738 -0.026 0.000 0.901 54 Q HN 0.584 nan 8.270 nan 0.000 0.429 55 A N -0.534 122.277 122.820 -0.016 0.000 1.877 55 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 55 A C 2.355 179.930 177.584 -0.014 0.000 1.186 55 A CA 1.790 53.820 52.037 -0.013 0.000 0.620 55 A CB -0.972 18.022 19.000 -0.010 0.000 0.822 55 A HN 0.424 nan 8.150 nan 0.000 0.443 56 S N -0.420 115.271 115.700 -0.015 0.000 2.359 56 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 56 S C 1.944 176.533 174.600 -0.018 0.000 1.038 56 S CA 1.695 59.885 58.200 -0.016 0.000 1.051 56 S CB -0.646 62.544 63.200 -0.017 0.000 0.944 56 S HN 0.343 nan 8.310 nan 0.000 0.433 57 V N 1.531 121.433 119.914 -0.020 0.000 2.332 57 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 57 V C 2.530 178.616 176.094 -0.014 0.000 1.055 57 V CA 2.190 64.479 62.300 -0.018 0.000 1.038 57 V CB -1.388 30.422 31.823 -0.022 0.000 0.651 57 V HN 0.527 nan 8.190 nan 0.000 0.450 58 T N 0.360 114.906 114.554 -0.014 0.000 2.684 58 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 58 T C 2.054 176.747 174.700 -0.011 0.000 1.036 58 T CA 1.779 63.873 62.100 -0.011 0.000 1.148 58 T CB -0.462 68.400 68.868 -0.010 0.000 0.863 58 T HN 0.593 nan 8.240 nan 0.000 0.436 59 A N 1.375 124.187 122.820 -0.013 0.000 1.902 59 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 59 A C 2.639 180.214 177.584 -0.016 0.000 1.181 59 A CA 1.939 53.968 52.037 -0.013 0.000 0.623 59 A CB -1.468 17.524 19.000 -0.014 0.000 0.818 59 A HN 0.511 nan 8.150 nan 0.000 0.443 60 G N 0.310 109.099 108.800 -0.018 0.000 2.529 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 60 G C 1.502 176.391 174.900 -0.018 0.000 1.177 60 G CA 1.370 46.457 45.100 -0.021 0.000 0.773 60 G HN 0.497 nan 8.290 nan 0.000 0.573 61 I N 0.267 120.830 120.570 -0.013 0.000 2.315 61 I HA -0.088 4.081 4.170 -0.000 0.000 0.248 61 I C 2.775 178.886 176.117 -0.009 0.000 1.117 61 I CA 0.908 62.203 61.300 -0.009 0.000 1.404 61 I CB -0.112 37.885 38.000 -0.004 0.000 1.071 61 I HN 0.099 nan 8.210 nan 0.000 0.419 62 E N 0.909 121.104 120.200 -0.010 0.000 2.047 62 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 62 E C 1.835 178.428 176.600 -0.012 0.000 0.987 62 E CA 1.171 57.565 56.400 -0.009 0.000 0.799 62 E CB -0.354 29.341 29.700 -0.009 0.000 0.752 62 E HN 0.456 nan 8.360 nan 0.000 0.449 63 N N 0.765 119.456 118.700 -0.015 0.000 2.453 63 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 63 N C 1.766 177.264 175.510 -0.021 0.000 1.041 63 N CA 0.378 53.417 53.050 -0.018 0.000 0.900 63 N CB -0.193 38.281 38.487 -0.022 0.000 0.961 63 N HN 0.187 nan 8.380 nan 0.000 0.443 64 I N 0.583 121.140 120.570 -0.021 0.000 2.614 64 I HA -0.164 4.006 4.170 -0.000 0.000 0.258 64 I C 1.784 177.892 176.117 -0.015 0.000 1.189 64 I CA 0.619 61.906 61.300 -0.022 0.000 1.462 64 I CB -0.017 37.970 38.000 -0.022 0.000 1.092 64 I HN 0.104 nan 8.210 nan 0.000 0.442 65 R N 0.659 121.152 120.500 -0.012 0.000 2.193 65 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 65 R C 1.784 178.079 176.300 -0.008 0.000 1.110 65 R CA 0.836 56.931 56.100 -0.008 0.000 0.988 65 R CB -0.283 30.013 30.300 -0.007 0.000 0.871 65 R HN 0.414 nan 8.270 nan 0.000 0.458 66 R N 0.503 120.996 120.500 -0.011 0.000 2.313 66 R HA 0.102 4.442 4.340 -0.000 0.000 0.199 66 R C -0.038 176.255 176.300 -0.011 0.000 0.958 66 R CA 0.159 56.252 56.100 -0.011 0.000 1.047 66 R CB 0.389 30.681 30.300 -0.013 0.000 0.955 66 R HN -0.055 nan 8.270 nan 0.000 0.481 67 V N 1.683 121.590 119.914 -0.013 0.000 2.407 67 V HA 0.085 4.205 4.120 -0.000 0.000 0.278 67 V C 0.029 176.120 176.094 -0.005 0.000 1.037 67 V CA -0.878 61.415 62.300 -0.012 0.000 0.900 67 V CB 1.400 33.212 31.823 -0.019 0.000 0.983 67 V HN 0.153 nan 8.190 nan 0.000 0.459 68 N N 3.345 122.044 118.700 -0.001 0.000 2.431 68 N HA 0.414 5.154 4.740 -0.000 0.000 0.265 68 N C 1.021 176.535 175.510 0.006 0.000 1.184 68 N CA 1.178 54.230 53.050 0.003 0.000 0.943 68 N CB 0.601 39.091 38.487 0.004 0.000 1.080 68 N HN 1.091 nan 8.380 nan 0.000 0.477 69 G N 1.865 110.669 108.800 0.006 0.000 2.143 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 69 G C 0.400 175.306 174.900 0.009 0.000 0.991 69 G CA -0.127 44.979 45.100 0.010 0.000 0.689 69 G HN 0.811 nan 8.290 nan 0.000 0.522 70 G N -0.534 108.267 108.800 0.003 0.000 2.432 70 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 70 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 70 G C -0.295 174.605 174.900 0.001 0.000 1.238 70 G CA 0.456 45.556 45.100 -0.001 0.000 0.838 70 G HN 0.572 nan 8.290 nan 0.000 0.547 71 E N 1.253 121.454 120.200 0.002 0.000 2.304 71 E HA 0.351 4.701 4.350 -0.000 0.000 0.277 71 E C -1.304 175.297 176.600 0.002 0.000 0.898 71 E CA -0.646 55.756 56.400 0.003 0.000 0.764 71 E CB 2.393 32.097 29.700 0.007 0.000 1.216 71 E HN 0.282 nan 8.360 nan 0.000 0.419 72 V N 6.169 126.084 119.914 0.002 0.000 2.432 72 V HA 0.178 4.298 4.120 -0.000 0.000 0.275 72 V C 1.070 177.168 176.094 0.007 0.000 1.043 72 V CA -0.055 62.247 62.300 0.003 0.000 0.925 72 V CB 1.213 33.037 31.823 0.002 0.000 0.985 72 V HN 0.780 nan 8.190 nan 0.000 0.466 73 L N 3.348 124.577 121.223 0.009 0.000 2.316 73 L HA 0.250 4.590 4.340 -0.000 0.000 0.207 73 L C 0.880 177.756 176.870 0.009 0.000 1.070 73 L CA 0.613 55.458 54.840 0.009 0.000 0.820 73 L CB 0.426 42.492 42.059 0.011 0.000 0.992 73 L HN 0.834 nan 8.230 nan 0.000 0.466 74 S N -0.296 115.412 115.700 0.013 0.000 2.611 74 S HA 0.602 5.072 4.470 -0.000 0.000 0.268 74 S C -1.301 173.316 174.600 0.029 0.000 1.156 74 S CA -0.896 57.314 58.200 0.017 0.000 0.817 74 S CB 2.195 65.400 63.200 0.009 0.000 1.122 74 S HN 0.334 nan 8.310 nan 0.000 0.466 75 N N -0.635 118.094 118.700 0.049 0.000 2.859 75 N HA 0.732 5.472 4.740 -0.000 0.000 0.250 75 N C -1.423 174.178 175.510 0.151 0.000 1.341 75 N CA -0.673 52.419 53.050 0.070 0.000 0.881 75 N CB 1.310 39.822 38.487 0.041 0.000 1.516 75 N HN 1.017 nan 8.380 nan 0.000 0.503 76 H N -0.794 118.273 119.070 -0.005 0.000 3.043 76 H HA 0.619 5.175 4.556 -0.000 0.000 0.317 76 H C -1.957 173.368 175.328 -0.005 0.000 1.321 76 H CA -0.505 55.541 56.048 -0.004 0.000 1.243 76 H CB 1.044 30.805 29.762 -0.003 0.000 1.924 76 H HN 0.700 nan 8.280 nan 0.000 0.527 77 I N 4.288 124.499 120.570 -0.598 0.000 2.582 77 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 77 I C -0.628 175.177 176.117 -0.521 0.000 1.066 77 I CA -0.635 60.434 61.300 -0.385 0.000 1.053 77 I CB 2.016 39.879 38.000 -0.228 0.000 1.241 77 I HN 0.379 nan 8.210 nan 0.000 0.421 78 I N 4.577 125.014 120.570 -0.221 0.000 2.410 78 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 78 I C 1.040 177.123 176.117 -0.058 0.000 1.009 78 I CA -0.221 61.016 61.300 -0.105 0.000 1.111 78 I CB 2.067 40.073 38.000 0.010 0.000 1.262 78 I HN 0.759 nan 8.210 nan 0.000 0.443 79 A N 6.407 129.199 122.820 -0.046 0.000 1.902 79 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 79 A C 1.201 178.782 177.584 -0.006 0.000 1.181 79 A CA 1.343 53.364 52.037 -0.026 0.000 0.623 79 A CB -0.030 18.958 19.000 -0.019 0.000 0.818 79 A HN 0.715 nan 8.150 nan 0.000 0.443 80 R N 0.021 120.525 120.500 0.007 0.000 2.629 80 R HA 0.274 4.614 4.340 -0.000 0.000 0.275 80 R C -2.959 173.361 176.300 0.035 0.000 1.719 80 R CA -1.431 54.679 56.100 0.016 0.000 1.472 80 R CB 1.252 31.560 30.300 0.013 0.000 1.237 80 R HN 0.310 nan 8.270 nan 0.000 0.589 81 P HA -0.027 nan 4.420 nan 0.000 0.271 81 P C -0.544 176.811 177.300 0.091 0.000 1.216 81 P CA -0.124 63.018 63.100 0.069 0.000 0.776 81 P CB 0.739 32.469 31.700 0.050 0.000 0.881 82 H N 1.790 120.880 119.070 0.033 0.000 2.790 82 H HA -0.003 4.553 4.556 -0.000 0.000 0.358 82 H C 1.049 176.409 175.328 0.054 0.000 1.103 82 H CA 0.606 56.679 56.048 0.042 0.000 1.426 82 H CB 0.866 30.653 29.762 0.042 0.000 1.424 82 H HN 0.560 nan 8.280 nan 0.000 0.599 83 E N 3.101 123.268 120.200 -0.054 0.000 2.265 83 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 83 E C 1.778 178.556 176.600 0.297 0.000 0.996 83 E CA 0.938 57.392 56.400 0.089 0.000 0.832 83 E CB 0.083 29.804 29.700 0.035 0.000 0.756 83 E HN 0.735 nan 8.360 nan 0.000 0.491 84 N N -0.542 118.459 118.700 0.501 0.000 2.149 84 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 84 N C 1.498 177.172 175.510 0.272 0.000 1.019 84 N CA 0.577 53.859 53.050 0.386 0.000 0.857 84 N CB 0.069 38.698 38.487 0.237 0.000 0.997 84 N HN 0.063 nan 8.380 nan 0.000 0.426 85 L N 1.622 122.963 121.223 0.197 0.000 2.127 85 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 85 L C 2.191 179.097 176.870 0.059 0.000 1.089 85 L CA 1.395 56.299 54.840 0.107 0.000 0.757 85 L CB -0.578 41.531 42.059 0.082 0.000 0.899 85 L HN 0.229 nan 8.230 nan 0.000 0.434 86 E N -1.214 118.995 120.200 0.014 0.000 2.204 86 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 86 E C 2.036 178.487 176.600 -0.247 0.000 0.990 86 E CA 1.373 57.679 56.400 -0.156 0.000 0.821 86 E CB -0.280 29.248 29.700 -0.287 0.000 0.750 86 E HN 0.568 nan 8.360 nan 0.000 0.477 87 Y N -0.571 119.753 120.300 0.039 0.000 2.510 87 Y HA -0.003 4.547 4.550 -0.000 0.000 0.273 87 Y C 2.146 178.059 175.900 0.021 0.000 1.119 87 Y CA 0.255 58.373 58.100 0.030 0.000 1.286 87 Y CB 0.511 38.991 38.460 0.033 0.000 1.061 87 Y HN -0.152 nan 8.280 nan 0.000 0.542 88 V N -1.158 118.840 119.914 0.141 0.000 3.151 88 V HA 0.125 4.245 4.120 -0.000 0.000 0.241 88 V C 0.403 176.522 176.094 0.041 0.000 1.173 88 V CA 0.232 62.583 62.300 0.086 0.000 1.154 88 V CB 0.278 32.147 31.823 0.076 0.000 0.898 88 V HN -0.027 nan 8.190 nan 0.000 0.473 89 L N 1.925 123.165 121.223 0.028 0.000 2.344 89 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 89 L C -2.132 174.730 176.870 -0.013 0.000 1.035 89 L CA -1.627 53.216 54.840 0.005 0.000 0.807 89 L CB 1.492 43.555 42.059 0.007 0.000 1.237 89 L HN 0.043 nan 8.230 nan 0.000 0.442 90 P HA 0.109 nan 4.420 nan 0.000 0.218 90 P C 0.382 177.654 177.300 -0.048 0.000 1.793 90 P CA 0.188 63.266 63.100 -0.036 0.000 0.941 90 P CB -0.436 31.240 31.700 -0.041 0.000 1.919 91 I N -2.959 117.576 120.570 -0.059 0.000 4.025 91 I HA 0.383 4.553 4.170 -0.000 0.000 0.336 91 I C 0.623 176.654 176.117 -0.144 0.000 1.390 91 I CA -0.730 60.518 61.300 -0.086 0.000 1.099 91 I CB 0.219 38.182 38.000 -0.061 0.000 1.049 91 I HN -0.160 nan 8.210 nan 0.000 0.394 92 R N 1.115 121.542 120.500 -0.121 0.000 2.457 92 R HA 0.359 4.699 4.340 -0.000 0.000 0.284 92 R C -1.021 175.206 176.300 -0.122 0.000 1.024 92 R CA -0.587 55.442 56.100 -0.119 0.000 1.025 92 R CB 0.752 31.005 30.300 -0.079 0.000 1.063 92 R HN 0.096 nan 8.270 nan 0.000 0.493 93 Y N 2.057 122.335 120.300 -0.036 0.000 2.717 93 Y HA -0.040 4.510 4.550 -0.000 0.000 0.330 93 Y C 1.105 176.992 175.900 -0.021 0.000 1.217 93 Y CA 0.677 58.764 58.100 -0.023 0.000 1.506 93 Y CB 0.469 38.914 38.460 -0.025 0.000 1.268 93 Y HN 0.610 nan 8.280 nan 0.000 0.561 94 T N 0.000 114.634 114.554 0.133 0.000 3.816 94 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 94 T CA 0.000 62.148 62.100 0.080 0.000 1.349 94 T CB 0.000 68.900 68.868 0.053 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658