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_E 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 0.000 176.146 176.117 0.048 0.000 1.063 3 I CA 0.000 61.332 61.300 0.053 0.000 1.566 3 I CB 0.000 38.064 38.000 0.107 0.000 1.214 4 A N 4.617 127.455 122.820 0.029 0.000 2.448 4 A HA 0.582 4.904 4.320 0.002 0.000 0.239 4 A C -0.382 177.204 177.584 0.003 0.000 1.080 4 A CA -0.080 51.961 52.037 0.008 0.000 0.779 4 A CB 0.950 19.944 19.000 -0.009 0.000 1.026 4 A HN 0.663 nan 8.150 nan 0.000 0.499 5 V N 1.095 121.001 119.914 -0.013 0.000 2.588 5 V HA 0.774 4.896 4.120 0.002 0.000 0.304 5 V C 0.245 176.317 176.094 -0.035 0.000 1.042 5 V CA 0.429 62.716 62.300 -0.023 0.000 0.877 5 V CB 1.625 33.443 31.823 -0.009 0.000 0.996 5 V HN 1.423 nan 8.190 nan 0.000 0.425 6 G N 7.016 115.795 108.800 -0.035 0.000 2.482 6 G HA2 0.776 4.738 3.960 0.002 0.000 0.317 6 G HA3 0.776 4.738 3.960 0.002 0.000 0.317 6 G C -0.932 173.960 174.900 -0.014 0.000 1.241 6 G CA -0.804 44.276 45.100 -0.033 0.000 0.967 6 G HN 1.184 nan 8.290 nan 0.000 0.482 7 M N 0.936 120.540 119.600 0.006 0.000 2.421 7 M HA 0.645 5.126 4.480 0.002 0.000 0.287 7 M C -1.976 174.338 176.300 0.024 0.000 1.183 7 M CA -0.840 54.470 55.300 0.017 0.000 0.916 7 M CB 2.340 34.958 32.600 0.031 0.000 1.701 7 M HN 0.280 nan 8.290 nan 0.000 0.470 8 I N 1.482 122.061 120.570 0.014 0.000 2.465 8 I HA 0.454 4.625 4.170 0.002 0.000 0.291 8 I C -0.771 175.354 176.117 0.013 0.000 1.014 8 I CA -0.377 60.930 61.300 0.011 0.000 1.093 8 I CB 2.305 40.303 38.000 -0.004 0.000 1.267 8 I HN 0.822 nan 8.210 nan 0.000 0.431 9 E N 5.087 125.298 120.200 0.017 0.000 2.176 9 E HA 0.509 4.860 4.350 0.002 0.000 0.267 9 E C -1.028 175.581 176.600 0.014 0.000 0.893 9 E CA -0.471 55.941 56.400 0.020 0.000 0.761 9 E CB 1.653 31.366 29.700 0.022 0.000 1.133 9 E HN 0.699 nan 8.360 nan 0.000 0.409 10 T N 1.248 115.811 114.554 0.016 0.000 2.924 10 T HA 0.451 4.802 4.350 0.002 0.000 0.291 10 T C -0.638 174.078 174.700 0.027 0.000 1.045 10 T CA -0.980 61.127 62.100 0.012 0.000 1.015 10 T CB 1.240 70.105 68.868 -0.006 0.000 1.103 10 T HN 0.300 nan 8.240 nan 0.000 0.496 11 L N 2.064 123.302 121.223 0.025 0.000 2.261 11 L HA 0.670 5.012 4.340 0.002 0.000 0.289 11 L C 0.496 177.391 176.870 0.042 0.000 1.059 11 L CA 1.213 56.074 54.840 0.034 0.000 0.816 11 L CB -0.260 41.814 42.059 0.025 0.000 1.191 11 L HN 1.418 nan 8.230 nan 0.000 0.431 12 G N 3.607 112.448 108.800 0.069 0.000 2.674 12 G HA2 -0.238 3.723 3.960 0.002 0.000 0.686 12 G HA3 -0.238 3.723 3.960 0.002 0.000 0.686 12 G C -0.324 174.652 174.900 0.126 0.000 1.195 12 G CA -0.090 45.066 45.100 0.095 0.000 0.776 12 G HN 0.660 nan 8.290 nan 0.000 0.654 13 F N 2.901 122.860 119.950 0.015 0.000 2.335 13 F HA 0.223 4.751 4.527 0.001 0.000 0.296 13 F C 0.153 175.947 175.800 -0.010 0.000 1.091 13 F CA 1.508 59.513 58.000 0.009 0.000 1.399 13 F CB -0.238 38.768 39.000 0.010 0.000 1.067 13 F HN 0.372 nan 8.300 nan 0.000 0.520 14 P HA -0.161 nan 4.420 nan 0.000 0.215 14 P C 1.561 178.772 177.300 -0.148 0.000 1.153 14 P CA 2.251 65.312 63.100 -0.065 0.000 0.853 14 P CB -0.298 31.417 31.700 0.026 0.000 0.788 15 A N -0.706 122.056 122.820 -0.096 0.000 1.972 15 A HA -0.144 4.177 4.320 0.002 0.000 0.219 15 A C 2.410 179.911 177.584 -0.138 0.000 1.169 15 A CA 1.532 53.516 52.037 -0.088 0.000 0.635 15 A CB -1.641 17.334 19.000 -0.042 0.000 0.810 15 A HN 0.105 nan 8.150 nan 0.000 0.446 16 V N -0.394 119.395 119.914 -0.208 0.000 2.515 16 V HA -0.166 3.956 4.120 0.002 0.000 0.250 16 V C 2.486 178.393 176.094 -0.311 0.000 1.058 16 V CA 1.898 64.059 62.300 -0.233 0.000 1.064 16 V CB -0.126 31.571 31.823 -0.211 0.000 0.675 16 V HN 0.374 nan 8.190 nan 0.000 0.461 17 V N -0.123 119.522 119.914 -0.448 0.000 2.379 17 V HA -0.184 3.937 4.120 0.002 0.000 0.245 17 V C 2.472 178.445 176.094 -0.203 0.000 1.044 17 V CA 2.045 64.120 62.300 -0.376 0.000 1.036 17 V CB -0.591 30.977 31.823 -0.424 0.000 0.664 17 V HN 0.634 nan 8.190 nan 0.000 0.453 18 E N 1.249 121.352 120.200 -0.162 0.000 2.058 18 E HA -0.212 4.139 4.350 0.002 0.000 0.194 18 E C 2.133 178.681 176.600 -0.088 0.000 0.997 18 E CA 1.898 58.237 56.400 -0.101 0.000 0.801 18 E CB -0.616 29.036 29.700 -0.079 0.000 0.746 18 E HN 0.470 nan 8.360 nan 0.000 0.450 19 A N 1.105 123.869 122.820 -0.094 0.000 1.869 19 A HA -0.196 4.125 4.320 0.002 0.000 0.218 19 A C 2.542 180.083 177.584 -0.071 0.000 1.203 19 A CA 3.027 55.020 52.037 -0.073 0.000 0.638 19 A CB -1.454 17.504 19.000 -0.070 0.000 0.831 19 A HN 0.450 nan 8.150 nan 0.000 0.450 20 A N -0.528 122.236 122.820 -0.094 0.000 1.883 20 A HA -0.237 4.084 4.320 0.002 0.000 0.217 20 A C 1.881 179.425 177.584 -0.067 0.000 1.186 20 A CA 2.401 54.389 52.037 -0.081 0.000 0.624 20 A CB -0.854 18.082 19.000 -0.106 0.000 0.822 20 A HN 0.578 nan 8.150 nan 0.000 0.444 21 D N -0.805 119.551 120.400 -0.073 0.000 2.084 21 D HA -0.097 4.545 4.640 0.002 0.000 0.194 21 D C 2.224 178.499 176.300 -0.042 0.000 0.990 21 D CA 1.715 55.682 54.000 -0.055 0.000 0.826 21 D CB -0.102 40.663 40.800 -0.058 0.000 0.971 21 D HN 0.318 nan 8.370 nan 0.000 0.453 22 S N -0.773 114.901 115.700 -0.043 0.000 2.370 22 S HA -0.169 4.302 4.470 0.002 0.000 0.226 22 S C 2.042 176.624 174.600 -0.029 0.000 1.033 22 S CA 1.203 59.383 58.200 -0.033 0.000 1.011 22 S CB -0.254 62.926 63.200 -0.034 0.000 0.852 22 S HN 0.318 nan 8.310 nan 0.000 0.457 23 M N 0.975 120.555 119.600 -0.033 0.000 2.065 23 M HA -0.123 4.359 4.480 0.002 0.000 0.259 23 M C 2.231 178.516 176.300 -0.025 0.000 1.069 23 M CA 1.590 56.873 55.300 -0.028 0.000 1.110 23 M CB -0.849 31.732 32.600 -0.032 0.000 1.328 23 M HN 0.369 nan 8.290 nan 0.000 0.405 24 V N -2.183 117.715 119.914 -0.027 0.000 2.809 24 V HA -0.137 3.985 4.120 0.002 0.000 0.256 24 V C 1.849 177.934 176.094 -0.015 0.000 1.080 24 V CA 1.478 63.766 62.300 -0.020 0.000 1.102 24 V CB -0.959 30.851 31.823 -0.021 0.000 0.705 24 V HN 0.409 nan 8.190 nan 0.000 0.475 25 K N 0.961 121.350 120.400 -0.018 0.000 2.137 25 K HA 0.289 4.610 4.320 0.002 0.000 0.202 25 K C 2.304 178.896 176.600 -0.012 0.000 1.052 25 K CA 1.125 57.403 56.287 -0.015 0.000 0.961 25 K CB -0.234 32.256 32.500 -0.017 0.000 0.741 25 K HN 0.533 nan 8.250 nan 0.000 0.452 26 A N 0.989 123.801 122.820 -0.014 0.000 2.067 26 A HA 0.252 4.574 4.320 0.002 0.000 0.217 26 A C 0.795 178.374 177.584 -0.009 0.000 1.156 26 A CA 1.043 53.073 52.037 -0.012 0.000 0.683 26 A CB 0.059 19.051 19.000 -0.014 0.000 0.808 26 A HN 0.279 nan 8.150 nan 0.000 0.455 27 A N -1.529 121.286 122.820 -0.008 0.000 2.564 27 A HA 0.644 4.965 4.320 0.002 0.000 0.291 27 A C -0.626 176.957 177.584 -0.002 0.000 1.102 27 A CA -0.772 51.262 52.037 -0.005 0.000 0.660 27 A CB 0.410 19.406 19.000 -0.006 0.000 1.283 27 A HN 0.113 nan 8.150 nan 0.000 0.430 28 R N 0.700 121.201 120.500 0.003 0.000 3.268 28 R HA 0.362 4.704 4.340 0.002 0.000 0.217 28 R C -0.394 175.915 176.300 0.015 0.000 1.568 28 R CA 0.215 56.321 56.100 0.010 0.000 1.322 28 R CB -0.526 29.782 30.300 0.012 0.000 1.280 28 R HN 0.701 nan 8.270 nan 0.000 0.667 29 V N -1.644 118.276 119.914 0.010 0.000 2.914 29 V HA 0.574 4.695 4.120 0.002 0.000 0.314 29 V C -0.030 176.068 176.094 0.007 0.000 1.084 29 V CA -0.849 61.456 62.300 0.010 0.000 0.963 29 V CB 2.322 34.139 31.823 -0.010 0.000 1.025 29 V HN 0.193 nan 8.190 nan 0.000 0.432 30 T N 4.351 118.905 114.554 -0.000 0.000 2.795 30 T HA 0.563 4.914 4.350 0.002 0.000 0.282 30 T C -0.401 174.247 174.700 -0.087 0.000 0.980 30 T CA -0.161 61.924 62.100 -0.025 0.000 1.012 30 T CB 1.205 70.075 68.868 0.003 0.000 0.936 30 T HN 0.857 nan 8.240 nan 0.000 0.457 31 L N 5.648 126.834 121.223 -0.063 0.000 2.418 31 L HA 0.294 4.635 4.340 0.002 0.000 0.274 31 L C 0.975 177.792 176.870 -0.088 0.000 1.135 31 L CA 0.375 55.175 54.840 -0.067 0.000 0.870 31 L CB 0.487 42.523 42.059 -0.040 0.000 1.154 31 L HN 0.596 nan 8.230 nan 0.000 0.462 32 V N 1.928 121.769 119.914 -0.121 0.000 3.612 32 V HA 0.735 4.856 4.120 0.002 0.000 0.268 32 V C 0.618 176.681 176.094 -0.051 0.000 1.365 32 V CA 0.567 62.781 62.300 -0.143 0.000 1.044 32 V CB -0.176 31.464 31.823 -0.305 0.000 0.820 32 V HN 0.866 nan 8.190 nan 0.000 0.444 33 G N -0.015 108.781 108.800 -0.007 0.000 2.601 33 G HA2 0.588 4.549 3.960 0.002 0.000 0.291 33 G HA3 0.588 4.549 3.960 0.002 0.000 0.291 33 G C -2.007 172.980 174.900 0.145 0.000 1.456 33 G CA -0.302 44.834 45.100 0.058 0.000 0.804 33 G HN 0.886 nan 8.290 nan 0.000 0.499 34 Y N -0.485 119.815 120.300 -0.001 0.000 2.396 34 Y HA 0.824 5.374 4.550 0.001 0.000 0.332 34 Y C -1.081 174.836 175.900 0.029 0.000 1.034 34 Y CA -1.300 56.812 58.100 0.019 0.000 1.057 34 Y CB 2.600 41.088 38.460 0.046 0.000 1.220 34 Y HN 0.584 nan 8.280 nan 0.000 0.440 35 E N 3.665 123.826 120.200 -0.065 0.000 2.199 35 E HA 0.454 4.806 4.350 0.002 0.000 0.265 35 E C -1.818 174.745 176.600 -0.062 0.000 0.882 35 E CA -0.827 55.495 56.400 -0.130 0.000 0.759 35 E CB 1.460 31.127 29.700 -0.054 0.000 1.148 35 E HN 0.680 nan 8.360 nan 0.000 0.412 36 K N 4.377 124.717 120.400 -0.100 0.000 2.206 36 K HA 0.445 4.766 4.320 0.002 0.000 0.264 36 K C 0.416 177.002 176.600 -0.024 0.000 0.967 36 K CA -0.309 55.966 56.287 -0.021 0.000 0.844 36 K CB 1.383 33.876 32.500 -0.013 0.000 1.099 36 K HN 0.634 nan 8.250 nan 0.000 0.441 37 I N -1.369 119.200 120.570 -0.001 0.000 4.050 37 I HA 0.403 4.574 4.170 0.002 0.000 0.327 37 I C 0.365 176.483 176.117 0.002 0.000 1.473 37 I CA -0.421 60.876 61.300 -0.005 0.000 1.124 37 I CB 0.507 38.506 38.000 -0.003 0.000 1.129 37 I HN 0.720 nan 8.210 nan 0.000 0.428 38 G N 0.882 109.688 108.800 0.010 0.000 2.756 38 G HA2 -0.169 3.792 3.960 0.002 0.000 0.678 38 G HA3 -0.169 3.792 3.960 0.002 0.000 0.678 38 G C 0.166 175.076 174.900 0.016 0.000 1.349 38 G CA -0.337 44.770 45.100 0.012 0.000 0.847 38 G HN 0.536 nan 8.290 nan 0.000 0.548 39 S N -1.437 114.272 115.700 0.015 0.000 3.476 39 S HA 0.075 4.546 4.470 0.002 0.000 0.309 39 S C 2.771 177.386 174.600 0.025 0.000 1.222 39 S CA 2.264 60.474 58.200 0.017 0.000 0.922 39 S CB -1.315 61.893 63.200 0.013 0.000 1.023 39 S HN 2.964 nan 8.310 nan 0.000 0.591 40 G N 0.019 108.839 108.800 0.034 0.000 2.168 40 G HA2 -0.330 3.631 3.960 0.002 0.000 0.263 40 G HA3 -0.330 3.631 3.960 0.002 0.000 0.263 40 G C -0.140 174.796 174.900 0.059 0.000 0.977 40 G CA 0.602 45.732 45.100 0.049 0.000 0.659 40 G HN 0.729 nan 8.290 nan 0.000 0.533 41 R N -0.001 120.528 120.500 0.048 0.000 2.234 41 R HA 0.545 4.886 4.340 0.002 0.000 0.324 41 R C 0.112 176.450 176.300 0.063 0.000 1.054 41 R CA 0.082 56.210 56.100 0.047 0.000 0.912 41 R CB 1.674 31.991 30.300 0.029 0.000 1.030 41 R HN 0.575 nan 8.270 nan 0.000 0.455 42 V N -0.711 119.250 119.914 0.078 0.000 2.841 42 V HA 0.622 4.743 4.120 0.002 0.000 0.310 42 V C -0.440 175.702 176.094 0.081 0.000 1.090 42 V CA -0.777 61.589 62.300 0.111 0.000 0.930 42 V CB 2.245 34.188 31.823 0.199 0.000 1.014 42 V HN 0.634 nan 8.190 nan 0.000 0.425 43 T N 3.452 118.056 114.554 0.083 0.000 2.861 43 T HA 0.730 5.081 4.350 0.002 0.000 0.287 43 T C -0.277 174.471 174.700 0.081 0.000 1.003 43 T CA -0.499 61.635 62.100 0.058 0.000 0.977 43 T CB 1.699 70.589 68.868 0.036 0.000 0.996 43 T HN 1.357 nan 8.240 nan 0.000 0.448 44 V N 0.942 120.885 119.914 0.048 0.000 2.581 44 V HA 0.825 4.946 4.120 0.002 0.000 0.303 44 V C -0.759 175.344 176.094 0.016 0.000 1.041 44 V CA -1.017 61.310 62.300 0.045 0.000 0.907 44 V CB 1.176 33.001 31.823 0.004 0.000 0.994 44 V HN 0.825 nan 8.190 nan 0.000 0.442 45 I N 4.581 125.155 120.570 0.007 0.000 2.466 45 I HA 0.695 4.866 4.170 0.002 0.000 0.289 45 I C -0.197 175.887 176.117 -0.055 0.000 1.026 45 I CA -0.827 60.460 61.300 -0.022 0.000 1.078 45 I CB 2.041 40.025 38.000 -0.027 0.000 1.249 45 I HN 0.781 nan 8.210 nan 0.000 0.429 46 V N 3.377 123.254 119.914 -0.063 0.000 2.960 46 V HA 0.775 4.896 4.120 0.002 0.000 0.315 46 V C -0.655 175.378 176.094 -0.103 0.000 1.087 46 V CA -0.699 61.548 62.300 -0.089 0.000 0.982 46 V CB 2.158 33.946 31.823 -0.058 0.000 1.039 46 V HN 0.647 nan 8.190 nan 0.000 0.437 47 R N 1.458 121.875 120.500 -0.139 0.000 2.750 47 R HA 0.940 5.282 4.340 0.002 0.000 0.281 47 R C 0.015 176.324 176.300 0.016 0.000 0.972 47 R CA 0.012 56.060 56.100 -0.086 0.000 0.912 47 R CB 1.654 31.823 30.300 -0.218 0.000 1.187 47 R HN 1.557 nan 8.270 nan 0.000 0.464 48 G N 0.794 109.629 108.800 0.058 0.000 2.315 48 G HA2 0.110 4.071 3.960 0.002 0.000 0.294 48 G HA3 0.110 4.071 3.960 0.002 0.000 0.294 48 G C -1.682 173.242 174.900 0.040 0.000 1.300 48 G CA -0.891 44.247 45.100 0.064 0.000 0.843 48 G HN 0.338 nan 8.290 nan 0.000 0.527 49 D N -0.226 120.191 120.400 0.028 0.000 2.449 49 D HA 0.173 4.815 4.640 0.002 0.000 0.236 49 D C 1.712 178.015 176.300 0.004 0.000 1.149 49 D CA 0.140 54.148 54.000 0.014 0.000 0.878 49 D CB 1.912 42.717 40.800 0.009 0.000 1.198 49 D HN 0.365 nan 8.370 nan 0.000 0.446 50 V N 2.678 122.591 119.914 -0.002 0.000 2.324 50 V HA -0.300 3.822 4.120 0.002 0.000 0.250 50 V C 2.134 178.219 176.094 -0.014 0.000 1.060 50 V CA 2.927 65.220 62.300 -0.012 0.000 1.042 50 V CB -0.428 31.386 31.823 -0.015 0.000 0.650 50 V HN 0.719 nan 8.190 nan 0.000 0.450 51 S N -0.917 114.778 115.700 -0.009 0.000 2.368 51 S HA -0.185 4.286 4.470 0.002 0.000 0.224 51 S C 1.851 176.445 174.600 -0.009 0.000 1.029 51 S CA 1.285 59.479 58.200 -0.010 0.000 0.988 51 S CB -0.566 62.630 63.200 -0.007 0.000 0.838 51 S HN 0.703 nan 8.310 nan 0.000 0.462 52 E N 1.376 121.573 120.200 -0.006 0.000 2.051 52 E HA -0.044 4.308 4.350 0.002 0.000 0.192 52 E C 2.399 178.993 176.600 -0.010 0.000 0.991 52 E CA 1.154 57.551 56.400 -0.005 0.000 0.799 52 E CB -0.909 28.792 29.700 0.001 0.000 0.748 52 E HN 0.473 nan 8.360 nan 0.000 0.449 53 V N 1.478 121.384 119.914 -0.012 0.000 2.407 53 V HA -0.256 3.865 4.120 0.002 0.000 0.248 53 V C 2.548 178.626 176.094 -0.026 0.000 1.055 53 V CA 1.870 64.158 62.300 -0.020 0.000 1.049 53 V CB -0.478 31.330 31.823 -0.024 0.000 0.662 53 V HN 0.204 nan 8.190 nan 0.000 0.455 54 Q N 0.649 120.433 119.800 -0.026 0.000 2.124 54 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 54 Q C 2.110 178.098 176.000 -0.020 0.000 0.977 54 Q CA 2.164 57.951 55.803 -0.027 0.000 0.850 54 Q CB -0.568 28.155 28.738 -0.025 0.000 0.901 54 Q HN 0.581 nan 8.270 nan 0.000 0.429 55 A N -0.547 122.263 122.820 -0.016 0.000 1.877 55 A HA -0.159 4.162 4.320 0.002 0.000 0.216 55 A C 2.349 179.925 177.584 -0.015 0.000 1.186 55 A CA 1.763 53.792 52.037 -0.013 0.000 0.620 55 A CB -0.934 18.060 19.000 -0.010 0.000 0.822 55 A HN 0.423 nan 8.150 nan 0.000 0.443 56 S N -0.397 115.293 115.700 -0.016 0.000 2.359 56 S HA -0.175 4.296 4.470 0.002 0.000 0.222 56 S C 1.943 176.531 174.600 -0.020 0.000 1.038 56 S CA 1.673 59.862 58.200 -0.018 0.000 1.051 56 S CB -0.632 62.556 63.200 -0.020 0.000 0.944 56 S HN 0.342 nan 8.310 nan 0.000 0.433 57 V N 1.534 121.435 119.914 -0.021 0.000 2.287 57 V HA -0.202 3.919 4.120 0.002 0.000 0.248 57 V C 2.538 178.624 176.094 -0.015 0.000 1.053 57 V CA 2.176 64.465 62.300 -0.018 0.000 1.027 57 V CB -1.377 30.433 31.823 -0.021 0.000 0.646 57 V HN 0.522 nan 8.190 nan 0.000 0.447 58 T N 0.350 114.896 114.554 -0.014 0.000 2.684 58 T HA -0.214 4.138 4.350 0.002 0.000 0.267 58 T C 2.048 176.741 174.700 -0.012 0.000 1.036 58 T CA 1.777 63.870 62.100 -0.011 0.000 1.148 58 T CB -0.454 68.407 68.868 -0.010 0.000 0.863 58 T HN 0.593 nan 8.240 nan 0.000 0.436 59 A N 1.335 124.147 122.820 -0.014 0.000 1.902 59 A HA 0.114 4.435 4.320 0.002 0.000 0.217 59 A C 2.631 180.204 177.584 -0.018 0.000 1.181 59 A CA 1.929 53.957 52.037 -0.015 0.000 0.623 59 A CB -1.447 17.543 19.000 -0.016 0.000 0.818 59 A HN 0.512 nan 8.150 nan 0.000 0.443 60 G N 0.337 109.125 108.800 -0.020 0.000 2.491 60 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 60 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 60 G C 1.503 176.390 174.900 -0.020 0.000 1.180 60 G CA 1.360 46.446 45.100 -0.023 0.000 0.774 60 G HN 0.495 nan 8.290 nan 0.000 0.562 61 I N 0.292 120.854 120.570 -0.014 0.000 2.286 61 I HA -0.099 4.073 4.170 0.002 0.000 0.248 61 I C 2.784 178.894 176.117 -0.011 0.000 1.115 61 I CA 0.958 62.252 61.300 -0.010 0.000 1.392 61 I CB -0.120 37.877 38.000 -0.004 0.000 1.065 61 I HN 0.101 nan 8.210 nan 0.000 0.418 62 E N 0.888 121.082 120.200 -0.011 0.000 2.047 62 E HA -0.166 4.186 4.350 0.002 0.000 0.191 62 E C 1.845 178.437 176.600 -0.013 0.000 0.987 62 E CA 1.166 57.560 56.400 -0.010 0.000 0.799 62 E CB -0.355 29.340 29.700 -0.010 0.000 0.752 62 E HN 0.456 nan 8.360 nan 0.000 0.449 63 N N 0.770 119.460 118.700 -0.017 0.000 2.453 63 N HA -0.060 4.681 4.740 0.002 0.000 0.183 63 N C 1.774 177.271 175.510 -0.023 0.000 1.041 63 N CA 0.377 53.415 53.050 -0.020 0.000 0.900 63 N CB -0.192 38.281 38.487 -0.024 0.000 0.961 63 N HN 0.189 nan 8.380 nan 0.000 0.443 64 I N 0.596 121.152 120.570 -0.023 0.000 2.614 64 I HA -0.165 4.006 4.170 0.002 0.000 0.258 64 I C 1.769 177.875 176.117 -0.017 0.000 1.189 64 I CA 0.622 61.907 61.300 -0.025 0.000 1.462 64 I CB -0.020 37.965 38.000 -0.024 0.000 1.092 64 I HN 0.100 nan 8.210 nan 0.000 0.442 65 R N 0.646 121.138 120.500 -0.013 0.000 2.193 65 R HA -0.111 4.230 4.340 0.002 0.000 0.229 65 R C 1.797 178.091 176.300 -0.010 0.000 1.110 65 R CA 0.824 56.919 56.100 -0.010 0.000 0.988 65 R CB -0.283 30.012 30.300 -0.008 0.000 0.871 65 R HN 0.419 nan 8.270 nan 0.000 0.458 66 R N 0.436 120.928 120.500 -0.013 0.000 2.313 66 R HA 0.103 4.444 4.340 0.002 0.000 0.199 66 R C -0.006 176.286 176.300 -0.013 0.000 0.958 66 R CA 0.163 56.255 56.100 -0.012 0.000 1.047 66 R CB 0.412 30.703 30.300 -0.015 0.000 0.955 66 R HN -0.055 nan 8.270 nan 0.000 0.481 67 V N 1.800 121.705 119.914 -0.015 0.000 2.407 67 V HA 0.078 4.199 4.120 0.002 0.000 0.278 67 V C 0.036 176.126 176.094 -0.007 0.000 1.037 67 V CA -0.849 61.443 62.300 -0.014 0.000 0.900 67 V CB 1.346 33.156 31.823 -0.022 0.000 0.983 67 V HN 0.150 nan 8.190 nan 0.000 0.459 68 N N 3.440 122.138 118.700 -0.003 0.000 2.438 68 N HA 0.404 5.146 4.740 0.002 0.000 0.267 68 N C 1.020 176.533 175.510 0.005 0.000 1.222 68 N CA 1.219 54.270 53.050 0.001 0.000 0.930 68 N CB 0.570 39.059 38.487 0.003 0.000 1.083 68 N HN 1.088 nan 8.380 nan 0.000 0.476 69 G N 1.856 110.659 108.800 0.005 0.000 2.143 69 G HA2 -0.205 3.756 3.960 0.002 0.000 0.248 69 G HA3 -0.205 3.756 3.960 0.002 0.000 0.248 69 G C 0.402 175.306 174.900 0.007 0.000 0.991 69 G CA -0.131 44.973 45.100 0.008 0.000 0.689 69 G HN 0.811 nan 8.290 nan 0.000 0.522 70 G N -0.544 108.257 108.800 0.001 0.000 2.432 70 G HA2 0.547 4.508 3.960 0.002 0.000 0.257 70 G HA3 0.547 4.508 3.960 0.002 0.000 0.257 70 G C -0.298 174.602 174.900 -0.001 0.000 1.238 70 G CA 0.437 45.535 45.100 -0.003 0.000 0.838 70 G HN 0.560 nan 8.290 nan 0.000 0.547 71 E N 1.277 121.477 120.200 -0.000 0.000 2.304 71 E HA 0.357 4.708 4.350 0.002 0.000 0.277 71 E C -1.295 175.306 176.600 0.001 0.000 0.898 71 E CA -0.639 55.762 56.400 0.002 0.000 0.764 71 E CB 2.391 32.095 29.700 0.006 0.000 1.216 71 E HN 0.281 nan 8.360 nan 0.000 0.419 72 V N 6.146 126.061 119.914 0.000 0.000 2.432 72 V HA 0.188 4.309 4.120 0.002 0.000 0.275 72 V C 1.074 177.171 176.094 0.006 0.000 1.043 72 V CA -0.094 62.208 62.300 0.002 0.000 0.925 72 V CB 1.239 33.063 31.823 0.001 0.000 0.985 72 V HN 0.783 nan 8.190 nan 0.000 0.466 73 L N 3.265 124.494 121.223 0.009 0.000 2.316 73 L HA 0.248 4.590 4.340 0.002 0.000 0.207 73 L C 0.893 177.768 176.870 0.009 0.000 1.070 73 L CA 0.623 55.468 54.840 0.009 0.000 0.820 73 L CB 0.431 42.497 42.059 0.011 0.000 0.992 73 L HN 0.837 nan 8.230 nan 0.000 0.466 74 S N -0.306 115.402 115.700 0.013 0.000 2.615 74 S HA 0.607 5.079 4.470 0.002 0.000 0.269 74 S C -1.283 173.335 174.600 0.029 0.000 1.161 74 S CA -0.880 57.330 58.200 0.017 0.000 0.817 74 S CB 2.214 65.419 63.200 0.009 0.000 1.131 74 S HN 0.343 nan 8.310 nan 0.000 0.467 75 N N -0.661 118.069 118.700 0.049 0.000 2.859 75 N HA 0.717 5.459 4.740 0.002 0.000 0.250 75 N C -1.446 174.156 175.510 0.153 0.000 1.341 75 N CA -0.700 52.393 53.050 0.071 0.000 0.881 75 N CB 1.311 39.823 38.487 0.042 0.000 1.516 75 N HN 1.010 nan 8.380 nan 0.000 0.503 76 H N -0.724 118.345 119.070 -0.002 0.000 3.043 76 H HA 0.616 5.174 4.556 0.003 0.000 0.317 76 H C -1.964 173.364 175.328 -0.001 0.000 1.321 76 H CA -0.498 55.550 56.048 -0.001 0.000 1.243 76 H CB 1.071 30.833 29.762 0.001 0.000 1.924 76 H HN 0.699 nan 8.280 nan 0.000 0.527 77 I N 4.315 124.539 120.570 -0.578 0.000 2.582 77 I HA 0.415 4.586 4.170 0.002 0.000 0.292 77 I C -0.627 175.188 176.117 -0.503 0.000 1.066 77 I CA -0.648 60.429 61.300 -0.371 0.000 1.053 77 I CB 2.017 39.885 38.000 -0.220 0.000 1.241 77 I HN 0.384 nan 8.210 nan 0.000 0.421 78 I N 4.534 124.977 120.570 -0.212 0.000 2.410 78 I HA 0.364 4.535 4.170 0.002 0.000 0.286 78 I C 1.008 177.096 176.117 -0.050 0.000 1.009 78 I CA -0.205 61.035 61.300 -0.100 0.000 1.111 78 I CB 2.078 40.088 38.000 0.016 0.000 1.262 78 I HN 0.755 nan 8.210 nan 0.000 0.443 79 A N 6.228 129.024 122.820 -0.040 0.000 1.902 79 A HA 0.035 4.357 4.320 0.002 0.000 0.217 79 A C 1.186 178.770 177.584 0.000 0.000 1.181 79 A CA 1.311 53.335 52.037 -0.021 0.000 0.623 79 A CB -0.027 18.963 19.000 -0.017 0.000 0.818 79 A HN 0.712 nan 8.150 nan 0.000 0.443 80 R N 0.035 120.543 120.500 0.012 0.000 2.734 80 R HA 0.281 4.623 4.340 0.002 0.000 0.268 80 R C -2.957 173.368 176.300 0.041 0.000 1.785 80 R CA -1.408 54.705 56.100 0.021 0.000 1.461 80 R CB 1.359 31.668 30.300 0.016 0.000 1.308 80 R HN 0.299 nan 8.270 nan 0.000 0.586 81 P HA -0.027 nan 4.420 nan 0.000 0.271 81 P C -0.604 176.756 177.300 0.101 0.000 1.216 81 P CA -0.147 63.001 63.100 0.080 0.000 0.776 81 P CB 0.738 32.478 31.700 0.067 0.000 0.881 82 H N 1.791 120.885 119.070 0.041 0.000 2.815 82 H HA -0.001 4.557 4.556 0.003 0.000 0.350 82 H C 1.053 176.417 175.328 0.060 0.000 1.080 82 H CA 0.592 56.669 56.048 0.047 0.000 1.433 82 H CB 0.867 30.657 29.762 0.046 0.000 1.432 82 H HN 0.561 nan 8.280 nan 0.000 0.592 83 E N 3.174 123.345 120.200 -0.048 0.000 2.265 83 E HA -0.207 4.145 4.350 0.002 0.000 0.196 83 E C 1.770 178.554 176.600 0.307 0.000 0.996 83 E CA 0.937 57.394 56.400 0.094 0.000 0.832 83 E CB 0.087 29.806 29.700 0.033 0.000 0.756 83 E HN 0.739 nan 8.360 nan 0.000 0.491 84 N N -0.524 118.484 118.700 0.515 0.000 2.149 84 N HA -0.196 4.545 4.740 0.002 0.000 0.188 84 N C 1.502 177.179 175.510 0.278 0.000 1.019 84 N CA 0.618 53.902 53.050 0.391 0.000 0.857 84 N CB 0.061 38.689 38.487 0.235 0.000 0.997 84 N HN 0.065 nan 8.380 nan 0.000 0.426 85 L N 1.571 122.919 121.223 0.208 0.000 2.127 85 L HA -0.139 4.202 4.340 0.002 0.000 0.211 85 L C 2.184 179.098 176.870 0.073 0.000 1.089 85 L CA 1.366 56.277 54.840 0.118 0.000 0.757 85 L CB -0.549 41.567 42.059 0.095 0.000 0.899 85 L HN 0.227 nan 8.230 nan 0.000 0.434 86 E N -1.213 119.006 120.200 0.031 0.000 2.204 86 E HA -0.216 4.136 4.350 0.002 0.000 0.195 86 E C 2.021 178.478 176.600 -0.239 0.000 0.990 86 E CA 1.372 57.689 56.400 -0.139 0.000 0.821 86 E CB -0.273 29.265 29.700 -0.270 0.000 0.750 86 E HN 0.566 nan 8.360 nan 0.000 0.477 87 Y N -0.557 119.772 120.300 0.048 0.000 2.510 87 Y HA -0.000 4.552 4.550 0.004 0.000 0.273 87 Y C 2.157 178.073 175.900 0.027 0.000 1.119 87 Y CA 0.240 58.362 58.100 0.036 0.000 1.286 87 Y CB 0.497 38.979 38.460 0.037 0.000 1.061 87 Y HN -0.153 nan 8.280 nan 0.000 0.542 88 V N -1.090 118.914 119.914 0.150 0.000 3.151 88 V HA 0.115 4.236 4.120 0.002 0.000 0.241 88 V C 0.438 176.561 176.094 0.048 0.000 1.173 88 V CA 0.266 62.621 62.300 0.092 0.000 1.154 88 V CB 0.215 32.087 31.823 0.081 0.000 0.898 88 V HN -0.024 nan 8.190 nan 0.000 0.473 89 L N 1.905 123.150 121.223 0.037 0.000 2.344 89 L HA 0.433 4.774 4.340 0.002 0.000 0.272 89 L C -2.123 174.747 176.870 -0.001 0.000 1.035 89 L CA -1.617 53.232 54.840 0.015 0.000 0.807 89 L CB 1.399 43.469 42.059 0.018 0.000 1.237 89 L HN 0.050 nan 8.230 nan 0.000 0.442 90 P HA 0.108 nan 4.420 nan 0.000 0.218 90 P C 0.397 177.677 177.300 -0.032 0.000 1.793 90 P CA 0.188 63.273 63.100 -0.025 0.000 0.941 90 P CB -0.432 31.247 31.700 -0.035 0.000 1.919 91 I N -2.577 117.973 120.570 -0.034 0.000 4.025 91 I HA 0.360 4.531 4.170 0.002 0.000 0.336 91 I C 0.687 176.756 176.117 -0.080 0.000 1.390 91 I CA -0.794 60.476 61.300 -0.050 0.000 1.099 91 I CB 0.112 38.097 38.000 -0.025 0.000 1.049 91 I HN -0.147 nan 8.210 nan 0.000 0.394 92 R N 1.173 121.635 120.500 -0.062 0.000 2.459 92 R HA 0.270 4.612 4.340 0.002 0.000 0.281 92 R C -1.098 175.175 176.300 -0.046 0.000 1.050 92 R CA -0.459 55.623 56.100 -0.031 0.000 1.055 92 R CB 0.548 30.827 30.300 -0.035 0.000 1.045 92 R HN 0.142 nan 8.270 nan 0.000 0.495 93 Y N 2.709 122.986 120.300 -0.038 0.000 2.770 93 Y HA -0.079 4.471 4.550 0.001 0.000 0.342 93 Y C 1.430 177.318 175.900 -0.021 0.000 1.221 93 Y CA 0.849 58.934 58.100 -0.024 0.000 1.560 93 Y CB 0.270 38.715 38.460 -0.026 0.000 1.213 93 Y HN 0.663 nan 8.280 nan 0.000 0.525 94 T N 0.000 114.601 114.554 0.079 0.000 3.816 94 T HA 0.000 4.351 4.350 0.002 0.000 0.228 94 T CA 0.000 62.131 62.100 0.052 0.000 1.349 94 T CB 0.000 68.888 68.868 0.034 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658