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 3lzs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTVKIGGQLK EALLDTGADD TVLEDINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGKK AIGTVLVGPT PVNIIGRNML TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 1.598 121.411 119.800 0.022 0.000 2.243 2 Q HA 0.767 5.116 4.340 0.016 0.000 0.252 2 Q C -0.064 175.957 176.000 0.035 0.000 0.909 2 Q CA -0.704 55.115 55.803 0.027 0.000 0.922 2 Q CB 1.822 30.578 28.738 0.031 0.000 1.215 2 Q HN 0.735 nan 8.270 nan 0.000 0.427 3 I N -0.192 120.399 120.570 0.035 0.000 2.498 3 I HA 0.772 4.952 4.170 0.016 0.000 0.290 3 I C 0.140 176.284 176.117 0.046 0.000 1.032 3 I CA -0.537 60.789 61.300 0.043 0.000 1.073 3 I CB 2.613 40.633 38.000 0.033 0.000 1.251 3 I HN 0.692 nan 8.210 nan 0.000 0.426 4 T N 3.537 118.140 114.554 0.082 0.000 2.810 4 T HA 0.479 4.839 4.350 0.016 0.000 0.277 4 T C 0.385 175.088 174.700 0.005 0.000 0.973 4 T CA -0.684 61.462 62.100 0.077 0.000 0.949 4 T CB 1.465 70.495 68.868 0.269 0.000 1.075 4 T HN 0.678 nan 8.240 nan 0.000 0.537 5 L N -0.466 120.644 121.223 -0.187 0.000 3.202 5 L HA 0.343 4.693 4.340 0.016 0.000 0.278 5 L C 0.765 177.474 176.870 -0.269 0.000 1.268 5 L CA -0.532 54.182 54.840 -0.209 0.000 1.034 5 L CB -0.062 41.854 42.059 -0.238 0.000 1.407 5 L HN 0.750 nan 8.230 nan 0.000 0.581 6 W N 1.211 122.509 121.300 -0.003 0.000 2.519 6 W HA -0.006 4.664 4.660 0.017 0.000 0.266 6 W C 1.471 177.986 176.519 -0.006 0.000 1.253 6 W CA 0.503 57.846 57.345 -0.005 0.000 1.274 6 W CB -0.034 29.424 29.460 -0.003 0.000 1.114 6 W HN 0.050 nan 8.180 nan 0.000 0.596 7 K N 0.896 121.402 120.400 0.177 0.000 2.350 7 K HA 0.552 4.882 4.320 0.016 0.000 0.241 7 K C -0.150 176.476 176.600 0.043 0.000 0.994 7 K CA -1.109 55.237 56.287 0.098 0.000 0.839 7 K CB 0.468 33.024 32.500 0.094 0.000 1.244 7 K HN -0.034 nan 8.250 nan 0.000 0.443 8 R N 2.041 122.556 120.500 0.025 0.000 2.537 8 R HA 0.068 4.417 4.340 0.016 0.000 0.281 8 R C -1.856 174.449 176.300 0.009 0.000 0.988 8 R CA -1.082 55.022 56.100 0.006 0.000 1.077 8 R CB 0.326 30.628 30.300 0.004 0.000 0.932 8 R HN 0.506 nan 8.270 nan 0.000 0.409 9 P HA 0.072 nan 4.420 nan 0.000 0.237 9 P C -0.636 176.665 177.300 0.002 0.000 1.788 9 P CA 0.155 63.256 63.100 0.002 0.000 1.061 9 P CB 0.096 31.793 31.700 -0.006 0.000 1.967 10 L N 2.663 123.889 121.223 0.005 0.000 2.326 10 L HA 0.400 4.750 4.340 0.016 0.000 0.278 10 L C 0.839 177.711 176.870 0.004 0.000 1.092 10 L CA -0.690 54.151 54.840 0.003 0.000 0.810 10 L CB 1.372 43.433 42.059 0.003 0.000 1.153 10 L HN 0.107 nan 8.230 nan 0.000 0.439 11 V N -0.654 119.260 119.914 0.001 0.000 3.040 11 V HA 0.585 4.715 4.120 0.016 0.000 0.312 11 V C -0.046 176.047 176.094 -0.002 0.000 1.115 11 V CA -0.695 61.605 62.300 0.001 0.000 0.998 11 V CB 1.772 33.595 31.823 0.001 0.000 1.042 11 V HN 0.630 nan 8.190 nan 0.000 0.433 12 T N 2.223 116.776 114.554 -0.002 0.000 2.869 12 T HA 0.564 4.924 4.350 0.016 0.000 0.295 12 T C -0.418 174.279 174.700 -0.006 0.000 0.987 12 T CA -0.046 62.052 62.100 -0.004 0.000 1.109 12 T CB 1.346 70.212 68.868 -0.003 0.000 0.932 12 T HN 1.023 nan 8.240 nan 0.000 0.518 13 V N 3.435 123.343 119.914 -0.009 0.000 2.656 13 V HA 0.621 4.750 4.120 0.016 0.000 0.307 13 V C -0.820 175.266 176.094 -0.013 0.000 1.051 13 V CA -0.975 61.319 62.300 -0.010 0.000 0.893 13 V CB 1.929 33.745 31.823 -0.012 0.000 0.999 13 V HN 0.822 nan 8.190 nan 0.000 0.426 14 K N 6.499 126.891 120.400 -0.013 0.000 2.265 14 K HA 0.642 4.972 4.320 0.016 0.000 0.267 14 K C -1.317 175.272 176.600 -0.019 0.000 0.994 14 K CA -0.578 55.700 56.287 -0.015 0.000 0.860 14 K CB 1.376 33.869 32.500 -0.012 0.000 1.099 14 K HN 0.752 nan 8.250 nan 0.000 0.448 15 I N 3.177 123.732 120.570 -0.026 0.000 2.534 15 I HA 0.300 4.480 4.170 0.016 0.000 0.286 15 I C 0.169 176.261 176.117 -0.043 0.000 1.094 15 I CA 0.067 61.346 61.300 -0.035 0.000 1.055 15 I CB 1.437 39.412 38.000 -0.042 0.000 1.225 15 I HN 0.903 nan 8.210 nan 0.000 0.435 16 G N 4.760 113.536 108.800 -0.040 0.000 2.273 16 G HA2 -0.146 3.823 3.960 0.016 0.000 0.280 16 G HA3 -0.146 3.823 3.960 0.016 0.000 0.280 16 G C 1.027 175.907 174.900 -0.034 0.000 1.047 16 G CA 0.421 45.495 45.100 -0.043 0.000 0.869 16 G HN 2.044 nan 8.290 nan 0.000 0.502 17 G N -2.064 106.721 108.800 -0.025 0.000 2.184 17 G HA2 -0.264 3.705 3.960 0.016 0.000 0.264 17 G HA3 -0.264 3.705 3.960 0.016 0.000 0.264 17 G C 0.295 175.182 174.900 -0.021 0.000 0.975 17 G CA 1.269 46.357 45.100 -0.020 0.000 0.642 17 G HN 1.179 nan 8.290 nan 0.000 0.536 18 Q N -0.775 119.010 119.800 -0.026 0.000 2.266 18 Q HA 0.723 5.073 4.340 0.016 0.000 0.261 18 Q C -0.651 175.336 176.000 -0.023 0.000 0.985 18 Q CA -1.012 54.776 55.803 -0.026 0.000 0.873 18 Q CB 1.765 30.483 28.738 -0.034 0.000 1.306 18 Q HN 0.117 nan 8.270 nan 0.000 0.447 19 L N 2.582 123.794 121.223 -0.019 0.000 2.282 19 L HA 0.449 4.799 4.340 0.016 0.000 0.288 19 L C -0.367 176.493 176.870 -0.017 0.000 1.033 19 L CA -0.044 54.786 54.840 -0.016 0.000 0.807 19 L CB 0.897 42.949 42.059 -0.012 0.000 1.209 19 L HN 0.443 nan 8.230 nan 0.000 0.423 20 K N 2.300 122.690 120.400 -0.017 0.000 2.444 20 K HA 0.533 4.862 4.320 0.016 0.000 0.252 20 K C -0.951 175.641 176.600 -0.013 0.000 0.993 20 K CA -0.797 55.480 56.287 -0.017 0.000 0.847 20 K CB 2.494 34.981 32.500 -0.023 0.000 1.340 20 K HN 0.424 nan 8.250 nan 0.000 0.446 21 E N 0.159 120.352 120.200 -0.012 0.000 2.191 21 E HA 0.644 5.004 4.350 0.016 0.000 0.274 21 E C -1.396 175.197 176.600 -0.011 0.000 0.948 21 E CA -0.666 55.728 56.400 -0.009 0.000 0.802 21 E CB 1.821 31.517 29.700 -0.007 0.000 1.137 21 E HN 0.631 nan 8.360 nan 0.000 0.397 22 A N 3.041 125.855 122.820 -0.009 0.000 2.572 22 A HA 0.493 4.823 4.320 0.016 0.000 0.295 22 A C -1.844 175.735 177.584 -0.009 0.000 1.072 22 A CA -0.723 51.307 52.037 -0.011 0.000 0.691 22 A CB 1.188 20.181 19.000 -0.012 0.000 1.291 22 A HN 0.501 nan 8.150 nan 0.000 0.404 23 L N 1.446 122.663 121.223 -0.011 0.000 2.290 23 L HA 0.483 4.833 4.340 0.016 0.000 0.284 23 L C -0.436 176.428 176.870 -0.011 0.000 1.078 23 L CA -0.210 54.623 54.840 -0.011 0.000 0.815 23 L CB 0.617 42.668 42.059 -0.014 0.000 1.162 23 L HN 0.590 nan 8.230 nan 0.000 0.435 24 L N 4.998 126.216 121.223 -0.009 0.000 2.456 24 L HA 0.216 4.565 4.340 0.016 0.000 0.277 24 L C -0.376 176.486 176.870 -0.013 0.000 1.124 24 L CA 0.108 54.943 54.840 -0.008 0.000 0.880 24 L CB 0.177 42.233 42.059 -0.005 0.000 1.192 24 L HN 0.572 nan 8.230 nan 0.000 0.463 25 D N 1.833 122.225 120.400 -0.014 0.000 2.440 25 D HA 0.110 4.760 4.640 0.016 0.000 0.252 25 D C 1.083 177.373 176.300 -0.017 0.000 1.180 25 D CA -0.399 53.590 54.000 -0.018 0.000 0.894 25 D CB 1.448 42.235 40.800 -0.021 0.000 1.111 25 D HN 0.561 nan 8.370 nan 0.000 0.544 26 T N -0.256 114.288 114.554 -0.017 0.000 2.995 26 T HA 0.029 4.388 4.350 0.016 0.000 0.269 26 T C 1.760 176.451 174.700 -0.016 0.000 1.091 26 T CA 0.746 62.839 62.100 -0.012 0.000 1.128 26 T CB 0.028 68.891 68.868 -0.008 0.000 0.891 26 T HN 0.300 nan 8.240 nan 0.000 0.492 27 G N 0.780 109.566 108.800 -0.024 0.000 2.920 27 G HA2 0.464 4.434 3.960 0.016 0.000 0.208 27 G HA3 0.464 4.434 3.960 0.016 0.000 0.208 27 G C 0.437 175.319 174.900 -0.029 0.000 1.159 27 G CA 0.062 45.145 45.100 -0.028 0.000 0.784 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.340 123.144 122.820 -0.026 0.000 2.271 28 A HA 0.548 4.878 4.320 0.016 0.000 0.317 28 A C 0.554 178.126 177.584 -0.020 0.000 1.245 28 A CA -0.505 51.515 52.037 -0.028 0.000 0.857 28 A CB 0.976 19.960 19.000 -0.027 0.000 1.175 28 A HN 0.023 nan 8.150 nan 0.000 0.512 29 D N 0.876 121.264 120.400 -0.020 0.000 2.144 29 D HA -0.031 4.619 4.640 0.016 0.000 0.200 29 D C -0.011 176.286 176.300 -0.006 0.000 0.978 29 D CA 1.606 55.599 54.000 -0.011 0.000 0.833 29 D CB 0.256 41.050 40.800 -0.011 0.000 0.961 29 D HN 0.642 nan 8.370 nan 0.000 0.470 30 D N -0.829 119.565 120.400 -0.009 0.000 2.477 30 D HA 0.255 4.904 4.640 0.016 0.000 0.234 30 D C -0.437 175.861 176.300 -0.004 0.000 1.048 30 D CA -0.401 53.598 54.000 -0.002 0.000 0.959 30 D CB 1.552 42.353 40.800 0.002 0.000 1.408 30 D HN -0.282 nan 8.370 nan 0.000 0.496 31 T N 0.600 115.156 114.554 0.003 0.000 2.767 31 T HA 0.467 4.827 4.350 0.016 0.000 0.288 31 T C -0.150 174.551 174.700 0.002 0.000 0.963 31 T CA -0.463 61.638 62.100 0.001 0.000 1.019 31 T CB 0.776 69.648 68.868 0.005 0.000 0.923 31 T HN 0.085 nan 8.240 nan 0.000 0.468 32 V N 5.128 125.038 119.914 -0.007 0.000 2.577 32 V HA 0.586 4.715 4.120 0.016 0.000 0.303 32 V C -0.728 175.357 176.094 -0.016 0.000 1.042 32 V CA -0.929 61.365 62.300 -0.009 0.000 0.872 32 V CB 1.490 33.302 31.823 -0.018 0.000 0.998 32 V HN 0.640 nan 8.190 nan 0.000 0.423 33 L N 3.584 124.796 121.223 -0.018 0.000 2.354 33 L HA 0.610 4.960 4.340 0.016 0.000 0.269 33 L C 0.902 177.753 176.870 -0.032 0.000 1.005 33 L CA -0.201 54.623 54.840 -0.027 0.000 0.819 33 L CB 2.269 44.308 42.059 -0.034 0.000 1.311 33 L HN 0.841 nan 8.230 nan 0.000 0.423 34 E N -0.643 119.537 120.200 -0.033 0.000 2.256 34 E HA 0.029 4.389 4.350 0.016 0.000 0.198 34 E C -0.245 176.332 176.600 -0.038 0.000 0.908 34 E CA 0.111 56.491 56.400 -0.034 0.000 0.915 34 E CB 0.127 29.811 29.700 -0.027 0.000 0.890 34 E HN 0.589 nan 8.360 nan 0.000 0.484 35 D N 1.733 122.112 120.400 -0.036 0.000 3.168 35 D HA 0.244 4.894 4.640 0.016 0.000 0.255 35 D C -0.130 176.144 176.300 -0.043 0.000 1.314 35 D CA -0.187 53.792 54.000 -0.035 0.000 0.900 35 D CB 0.154 40.938 40.800 -0.027 0.000 1.072 35 D HN 0.241 nan 8.370 nan 0.000 0.487 36 I N -0.531 120.005 120.570 -0.057 0.000 2.722 36 I HA 0.354 4.533 4.170 0.016 0.000 0.292 36 I C -1.393 174.664 176.117 -0.099 0.000 1.267 36 I CA -0.454 60.801 61.300 -0.075 0.000 1.036 36 I CB 1.941 39.890 38.000 -0.085 0.000 1.281 36 I HN 0.129 nan 8.210 nan 0.000 0.423 37 N N 7.856 126.496 118.700 -0.100 0.000 2.511 37 N HA 0.669 5.419 4.740 0.016 0.000 0.249 37 N C -1.327 174.084 175.510 -0.165 0.000 0.971 37 N CA -0.436 52.548 53.050 -0.110 0.000 0.938 37 N CB 1.337 39.789 38.487 -0.059 0.000 1.131 37 N HN 0.479 nan 8.380 nan 0.000 0.505 38 L N 2.222 123.260 121.223 -0.309 0.000 2.309 38 L HA 0.628 4.978 4.340 0.016 0.000 0.282 38 L C -1.731 174.968 176.870 -0.284 0.000 1.036 38 L CA -1.711 52.866 54.840 -0.438 0.000 0.806 38 L CB 1.981 43.481 42.059 -0.931 0.000 1.220 38 L HN 0.499 nan 8.230 nan 0.000 0.429 39 P HA 0.461 nan 4.420 nan 0.000 0.278 39 P C 0.029 177.451 177.300 0.203 0.000 1.258 39 P CA 0.093 63.224 63.100 0.052 0.000 0.811 39 P CB 1.288 33.006 31.700 0.031 0.000 1.063 40 G N -1.457 107.492 108.800 0.249 0.000 2.698 40 G HA2 0.228 4.198 3.960 0.016 0.000 0.225 40 G HA3 0.228 4.198 3.960 0.016 0.000 0.225 40 G C -0.184 174.937 174.900 0.368 0.000 1.345 40 G CA -0.163 45.093 45.100 0.260 0.000 0.871 40 G HN 0.736 nan 8.290 nan 0.000 0.540 41 K N -0.298 120.219 120.400 0.196 0.000 2.180 41 K HA 0.706 5.036 4.320 0.016 0.000 0.251 41 K C 0.466 177.096 176.600 0.051 0.000 1.014 41 K CA 1.036 57.334 56.287 0.020 0.000 0.913 41 K CB 0.450 32.912 32.500 -0.063 0.000 1.008 41 K HN 2.111 nan 8.250 nan 0.000 0.490 42 W N -3.335 117.830 121.300 -0.225 0.000 3.161 42 W HA 0.604 5.273 4.660 0.016 0.000 0.314 42 W C -0.759 175.611 176.519 -0.248 0.000 1.245 42 W CA -0.631 56.458 57.345 -0.427 0.000 1.191 42 W CB 0.251 29.094 29.460 -1.028 0.000 1.392 42 W HN 0.901 nan 8.180 nan 0.000 0.568 43 K N 1.719 122.175 120.400 0.093 0.000 2.221 43 K HA 0.735 5.065 4.320 0.016 0.000 0.258 43 K C -2.944 173.830 176.600 0.291 0.000 0.944 43 K CA -1.625 54.687 56.287 0.041 0.000 0.823 43 K CB 0.946 33.447 32.500 0.001 0.000 1.113 43 K HN 0.227 nan 8.250 nan 0.000 0.431 44 P HA 0.231 nan 4.420 nan 0.000 0.267 44 P C -0.747 176.646 177.300 0.156 0.000 1.200 44 P CA -0.067 63.217 63.100 0.308 0.000 0.772 44 P CB 0.542 32.373 31.700 0.218 0.000 0.855 45 K N 1.780 122.257 120.400 0.128 0.000 2.587 45 K HA 0.478 4.808 4.320 0.016 0.000 0.276 45 K C -1.525 175.135 176.600 0.098 0.000 0.956 45 K CA -0.630 55.714 56.287 0.096 0.000 0.857 45 K CB 1.302 33.851 32.500 0.081 0.000 1.431 45 K HN 0.349 nan 8.250 nan 0.000 0.420 46 M N 5.036 124.712 119.600 0.126 0.000 2.383 46 M HA 0.505 4.995 4.480 0.016 0.000 0.325 46 M C -0.254 176.173 176.300 0.211 0.000 1.092 46 M CA -1.037 54.379 55.300 0.194 0.000 0.961 46 M CB 1.415 34.172 32.600 0.263 0.000 1.672 46 M HN 0.555 nan 8.290 nan 0.000 0.438 47 I N -0.847 119.793 120.570 0.118 0.000 2.689 47 I HA 0.970 5.150 4.170 0.016 0.000 0.299 47 I C -0.323 175.506 176.117 -0.479 0.000 1.059 47 I CA -0.816 60.428 61.300 -0.093 0.000 1.055 47 I CB 2.247 40.196 38.000 -0.085 0.000 1.243 47 I HN 0.703 nan 8.210 nan 0.000 0.425 48 G N 2.347 110.549 108.800 -0.996 0.000 2.420 48 G HA2 0.741 4.711 3.960 0.016 0.000 0.331 48 G HA3 0.741 4.711 3.960 0.016 0.000 0.331 48 G C -0.535 174.022 174.900 -0.572 0.000 1.168 48 G CA -0.522 43.739 45.100 -1.398 0.000 0.936 48 G HN 1.084 nan 8.290 nan 0.000 0.479 49 G N -0.232 108.346 108.800 -0.370 0.000 3.166 49 G HA2 0.411 4.381 3.960 0.016 0.000 0.267 49 G HA3 0.411 4.381 3.960 0.016 0.000 0.267 49 G C 0.929 175.756 174.900 -0.121 0.000 1.256 49 G CA -0.603 44.382 45.100 -0.192 0.000 0.859 49 G HN 0.510 nan 8.290 nan 0.000 0.590 50 I N 0.535 121.060 120.570 -0.074 0.000 2.208 50 I HA -0.123 4.056 4.170 0.016 0.000 0.245 50 I C 2.441 178.545 176.117 -0.022 0.000 1.097 50 I CA 1.856 63.130 61.300 -0.042 0.000 1.363 50 I CB 0.022 38.002 38.000 -0.033 0.000 1.051 50 I HN 0.503 nan 8.210 nan 0.000 0.413 51 G N -0.478 108.310 108.800 -0.019 0.000 3.141 51 G HA2 0.439 4.408 3.960 0.016 0.000 0.218 51 G HA3 0.439 4.408 3.960 0.016 0.000 0.218 51 G C 0.565 175.487 174.900 0.036 0.000 1.170 51 G CA 0.517 45.621 45.100 0.007 0.000 0.769 51 G HN 0.658 nan 8.290 nan 0.000 0.546 52 G N -0.586 108.235 108.800 0.035 0.000 2.341 52 G HA2 0.003 3.973 3.960 0.016 0.000 0.196 52 G HA3 0.003 3.973 3.960 0.016 0.000 0.196 52 G C -0.835 174.112 174.900 0.077 0.000 1.231 52 G CA -0.934 44.258 45.100 0.154 0.000 1.155 52 G HN 0.231 nan 8.290 nan 0.000 0.529 53 F N 0.854 120.804 119.950 -0.000 0.000 2.538 53 F HA 0.787 5.314 4.527 0.000 0.000 0.325 53 F C 0.827 176.627 175.800 -0.000 0.000 1.066 53 F CA -0.553 57.447 58.000 0.001 0.000 0.946 53 F CB 1.987 40.988 39.000 0.003 0.000 1.199 53 F HN 0.631 nan 8.300 nan 0.000 0.473 54 I N -0.872 119.780 120.570 0.137 0.000 2.785 54 I HA 0.798 4.978 4.170 0.016 0.000 0.302 54 I C -0.652 175.526 176.117 0.101 0.000 1.069 54 I CA -1.091 60.263 61.300 0.090 0.000 1.045 54 I CB 1.418 39.434 38.000 0.027 0.000 1.236 54 I HN 0.512 nan 8.210 nan 0.000 0.429 55 K N 4.151 124.595 120.400 0.074 0.000 2.205 55 K HA 0.776 5.106 4.320 0.016 0.000 0.279 55 K C -0.447 176.164 176.600 0.018 0.000 1.027 55 K CA -0.030 56.294 56.287 0.061 0.000 0.932 55 K CB 1.034 33.568 32.500 0.055 0.000 1.032 55 K HN 1.144 nan 8.250 nan 0.000 0.466 56 V N -1.452 118.469 119.914 0.011 0.000 3.102 56 V HA 0.729 4.859 4.120 0.016 0.000 0.312 56 V C -0.535 175.506 176.094 -0.089 0.000 1.135 56 V CA -1.469 60.808 62.300 -0.039 0.000 1.022 56 V CB 1.993 33.809 31.823 -0.013 0.000 1.056 56 V HN 0.845 nan 8.190 nan 0.000 0.436 57 R N 1.689 122.056 120.500 -0.222 0.000 2.254 57 R HA 0.478 4.828 4.340 0.016 0.000 0.318 57 R C -0.485 175.733 176.300 -0.137 0.000 1.031 57 R CA -0.394 55.472 56.100 -0.390 0.000 0.905 57 R CB 1.436 31.111 30.300 -1.043 0.000 1.050 57 R HN 0.879 nan 8.270 nan 0.000 0.456 58 Q N 3.369 123.150 119.800 -0.033 0.000 2.331 58 Q HA 0.188 4.537 4.340 0.016 0.000 0.257 58 Q C -1.445 174.521 176.000 -0.057 0.000 0.957 58 Q CA -0.441 55.374 55.803 0.020 0.000 0.923 58 Q CB 0.711 29.485 28.738 0.060 0.000 1.212 58 Q HN 0.531 nan 8.270 nan 0.000 0.443 59 Y N 2.517 122.878 120.300 0.102 0.000 2.335 59 Y HA 0.306 4.865 4.550 0.015 0.000 0.338 59 Y C -0.261 175.682 175.900 0.072 0.000 0.977 59 Y CA -0.768 57.397 58.100 0.109 0.000 1.114 59 Y CB 1.494 39.996 38.460 0.070 0.000 1.182 59 Y HN 0.591 nan 8.280 nan 0.000 0.463 60 D N 1.780 122.294 120.400 0.191 0.000 2.229 60 D HA 0.373 5.022 4.640 0.016 0.000 0.249 60 D C 0.219 176.585 176.300 0.110 0.000 1.027 60 D CA 0.302 54.375 54.000 0.121 0.000 0.923 60 D CB 1.452 42.299 40.800 0.079 0.000 1.174 60 D HN 0.712 nan 8.370 nan 0.000 0.443 61 Q N 0.534 120.380 119.800 0.076 0.000 2.463 61 Q HA -0.162 4.188 4.340 0.016 0.000 0.299 61 Q C -0.509 175.526 176.000 0.058 0.000 1.353 61 Q CA 0.675 56.512 55.803 0.058 0.000 0.828 61 Q CB -2.494 26.275 28.738 0.052 0.000 1.157 61 Q HN 0.390 nan 8.270 nan 0.000 0.436 62 I N 0.217 120.822 120.570 0.057 0.000 2.353 62 I HA 0.623 4.802 4.170 0.016 0.000 0.293 62 I C 0.702 176.830 176.117 0.018 0.000 0.992 62 I CA -1.532 59.789 61.300 0.036 0.000 1.268 62 I CB 1.432 39.450 38.000 0.031 0.000 1.387 62 I HN 0.657 nan 8.210 nan 0.000 0.478 63 L N 8.829 130.057 121.223 0.008 0.000 2.331 63 L HA 0.469 4.818 4.340 0.016 0.000 0.278 63 L C -0.339 176.528 176.870 -0.005 0.000 1.106 63 L CA 0.151 54.993 54.840 0.003 0.000 0.824 63 L CB 0.475 42.535 42.059 0.002 0.000 1.142 63 L HN 0.530 nan 8.230 nan 0.000 0.443 64 I N 1.005 121.573 120.570 -0.003 0.000 2.865 64 I HA 0.636 4.816 4.170 0.016 0.000 0.302 64 I C -0.996 175.118 176.117 -0.005 0.000 1.140 64 I CA -0.618 60.677 61.300 -0.007 0.000 1.021 64 I CB 2.134 40.130 38.000 -0.007 0.000 1.233 64 I HN 0.667 nan 8.210 nan 0.000 0.427 65 E N 4.362 124.558 120.200 -0.006 0.000 2.220 65 E HA 0.764 5.123 4.350 0.016 0.000 0.256 65 E C -1.483 175.115 176.600 -0.004 0.000 0.881 65 E CA -0.636 55.761 56.400 -0.004 0.000 0.766 65 E CB 1.791 31.489 29.700 -0.005 0.000 1.187 65 E HN 0.863 nan 8.360 nan 0.000 0.419 66 I N 2.615 123.183 120.570 -0.002 0.000 2.418 66 I HA 0.292 4.472 4.170 0.016 0.000 0.287 66 I C 0.797 176.914 176.117 -0.000 0.000 1.008 66 I CA -0.899 60.399 61.300 -0.002 0.000 1.104 66 I CB 0.783 38.782 38.000 -0.002 0.000 1.264 66 I HN 0.953 nan 8.210 nan 0.000 0.438 67 C N 5.246 124.546 119.300 -0.000 0.000 4.056 67 C HA -0.024 4.445 4.460 0.016 0.000 0.298 67 C C 1.770 176.761 174.990 0.001 0.000 1.456 67 C CA 1.252 60.271 59.018 0.001 0.000 2.037 67 C CB -2.007 25.735 27.740 0.003 0.000 1.295 67 C HN 3.094 nan 8.230 nan 0.000 0.733 68 G N -0.357 108.444 108.800 0.000 0.000 2.198 68 G HA2 0.285 4.255 3.960 0.016 0.000 0.257 68 G HA3 0.285 4.255 3.960 0.016 0.000 0.257 68 G C -0.347 174.554 174.900 0.001 0.000 1.042 68 G CA 1.034 46.134 45.100 0.000 0.000 0.791 68 G HN 2.177 nan 8.290 nan 0.000 0.502 69 K N 0.012 120.413 120.400 0.001 0.000 2.427 69 K HA 0.827 5.157 4.320 0.016 0.000 0.252 69 K C 0.006 176.607 176.600 0.001 0.000 0.931 69 K CA -0.507 55.781 56.287 0.002 0.000 0.793 69 K CB 1.257 33.758 32.500 0.002 0.000 1.211 69 K HN 0.443 nan 8.250 nan 0.000 0.426 70 K N 0.484 120.885 120.400 0.002 0.000 2.144 70 K HA 0.789 5.118 4.320 0.016 0.000 0.270 70 K C -0.403 176.199 176.600 0.003 0.000 1.005 70 K CA -0.318 55.970 56.287 0.002 0.000 0.932 70 K CB 1.876 34.378 32.500 0.002 0.000 1.021 70 K HN 0.872 nan 8.250 nan 0.000 0.462 71 A N 2.839 125.661 122.820 0.004 0.000 2.594 71 A HA 0.637 4.967 4.320 0.016 0.000 0.295 71 A C -1.345 176.244 177.584 0.008 0.000 1.071 71 A CA -0.714 51.327 52.037 0.006 0.000 0.685 71 A CB 1.023 20.026 19.000 0.006 0.000 1.285 71 A HN 0.648 nan 8.150 nan 0.000 0.405 72 I N 0.975 121.552 120.570 0.012 0.000 2.509 72 I HA 0.727 4.907 4.170 0.016 0.000 0.293 72 I C 0.556 176.685 176.117 0.021 0.000 1.020 72 I CA -0.062 61.248 61.300 0.016 0.000 1.088 72 I CB 2.373 40.384 38.000 0.017 0.000 1.267 72 I HN 1.091 nan 8.210 nan 0.000 0.430 73 G N 3.121 111.938 108.800 0.028 0.000 2.325 73 G HA2 0.180 4.150 3.960 0.016 0.000 0.295 73 G HA3 0.180 4.150 3.960 0.016 0.000 0.295 73 G C -1.279 173.649 174.900 0.047 0.000 1.274 73 G CA -0.589 44.531 45.100 0.033 0.000 0.857 73 G HN 0.348 nan 8.290 nan 0.000 0.499 74 T N 0.390 114.973 114.554 0.050 0.000 2.851 74 T HA 0.495 4.854 4.350 0.016 0.000 0.298 74 T C -0.111 174.628 174.700 0.066 0.000 0.977 74 T CA 0.082 62.223 62.100 0.068 0.000 1.126 74 T CB 1.208 70.111 68.868 0.059 0.000 0.916 74 T HN 0.617 nan 8.240 nan 0.000 0.529 75 V N 5.381 125.353 119.914 0.097 0.000 2.487 75 V HA 0.397 4.527 4.120 0.016 0.000 0.298 75 V C -0.106 176.063 176.094 0.125 0.000 1.028 75 V CA -0.892 61.456 62.300 0.080 0.000 0.860 75 V CB 1.574 33.424 31.823 0.045 0.000 0.991 75 V HN 0.719 nan 8.190 nan 0.000 0.427 76 L N 5.303 126.571 121.223 0.076 0.000 2.292 76 L HA 0.627 4.976 4.340 0.016 0.000 0.284 76 L C -0.532 176.367 176.870 0.048 0.000 1.065 76 L CA -0.660 54.221 54.840 0.068 0.000 0.806 76 L CB 1.549 43.626 42.059 0.031 0.000 1.175 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 2.170 122.115 119.914 0.052 0.000 2.448 77 V HA 0.941 5.071 4.120 0.016 0.000 0.295 77 V C 0.404 176.470 176.094 -0.047 0.000 1.025 77 V CA -0.271 62.031 62.300 0.002 0.000 0.859 77 V CB 1.221 33.058 31.823 0.023 0.000 0.988 77 V HN 1.026 nan 8.190 nan 0.000 0.431 78 G N 5.011 113.784 108.800 -0.045 0.000 2.320 78 G HA2 0.410 4.380 3.960 0.016 0.000 0.296 78 G HA3 0.410 4.380 3.960 0.016 0.000 0.296 78 G C -3.132 171.749 174.900 -0.033 0.000 1.306 78 G CA -0.494 44.578 45.100 -0.047 0.000 0.836 78 G HN 0.396 nan 8.290 nan 0.000 0.517 79 P HA 0.177 nan 4.420 nan 0.000 0.228 79 P C 0.417 177.706 177.300 -0.017 0.000 1.748 79 P CA 0.222 63.311 63.100 -0.018 0.000 0.909 79 P CB -0.206 31.487 31.700 -0.011 0.000 1.882 80 T N 2.313 116.854 114.554 -0.021 0.000 2.919 80 T HA 0.158 4.518 4.350 0.016 0.000 0.302 80 T C -1.097 173.592 174.700 -0.020 0.000 1.031 80 T CA -1.492 60.594 62.100 -0.023 0.000 1.127 80 T CB 0.471 69.324 68.868 -0.026 0.000 0.952 80 T HN 0.103 nan 8.240 nan 0.000 0.540 81 P HA 0.139 nan 4.420 nan 0.000 0.236 81 P C -0.314 176.977 177.300 -0.016 0.000 1.177 81 P CA 0.285 63.375 63.100 -0.016 0.000 0.773 81 P CB 0.271 31.962 31.700 -0.014 0.000 0.878 82 V N 0.601 120.504 119.914 -0.018 0.000 2.777 82 V HA 0.220 4.349 4.120 0.016 0.000 0.306 82 V C -0.372 175.710 176.094 -0.019 0.000 1.112 82 V CA -1.022 61.268 62.300 -0.017 0.000 0.917 82 V CB 2.013 33.826 31.823 -0.017 0.000 1.018 82 V HN -0.106 nan 8.190 nan 0.000 0.426 83 N N 4.917 123.606 118.700 -0.018 0.000 2.483 83 N HA 0.400 5.150 4.740 0.016 0.000 0.264 83 N C -0.429 175.070 175.510 -0.018 0.000 1.197 83 N CA 0.118 53.157 53.050 -0.019 0.000 0.927 83 N CB 0.893 39.369 38.487 -0.019 0.000 1.065 83 N HN 0.788 nan 8.380 nan 0.000 0.461 84 I N -1.060 119.499 120.570 -0.018 0.000 2.533 84 I HA 0.455 4.635 4.170 0.016 0.000 0.290 84 I C -0.895 175.214 176.117 -0.014 0.000 1.056 84 I CA -0.985 60.305 61.300 -0.017 0.000 1.057 84 I CB 1.741 39.728 38.000 -0.021 0.000 1.240 84 I HN 0.040 nan 8.210 nan 0.000 0.423 85 I N 5.413 125.976 120.570 -0.012 0.000 2.297 85 I HA 0.446 4.626 4.170 0.016 0.000 0.291 85 I C 0.998 177.111 176.117 -0.008 0.000 1.033 85 I CA 0.066 61.361 61.300 -0.008 0.000 1.253 85 I CB 0.480 38.477 38.000 -0.006 0.000 1.396 85 I HN 0.858 nan 8.210 nan 0.000 0.476 86 G N 5.672 114.468 108.800 -0.007 0.000 2.535 86 G HA2 0.368 4.338 3.960 0.016 0.000 0.303 86 G HA3 0.368 4.338 3.960 0.016 0.000 0.303 86 G C 0.897 175.795 174.900 -0.003 0.000 1.237 86 G CA -0.546 44.550 45.100 -0.007 0.000 0.986 86 G HN 0.564 nan 8.290 nan 0.000 0.494 87 R N 0.102 120.600 120.500 -0.003 0.000 2.127 87 R HA -0.145 4.205 4.340 0.016 0.000 0.238 87 R C 2.441 178.743 176.300 0.003 0.000 1.134 87 R CA 1.452 57.552 56.100 0.000 0.000 0.975 87 R CB -0.171 30.129 30.300 0.000 0.000 0.865 87 R HN 0.727 nan 8.270 nan 0.000 0.447 88 N N 0.644 119.347 118.700 0.005 0.000 2.205 88 N HA -0.205 4.545 4.740 0.016 0.000 0.186 88 N C 1.418 176.934 175.510 0.009 0.000 1.015 88 N CA 1.574 54.630 53.050 0.009 0.000 0.862 88 N CB -0.058 38.436 38.487 0.012 0.000 0.986 88 N HN 0.193 nan 8.380 nan 0.000 0.429 89 M N 0.242 119.847 119.600 0.007 0.000 2.447 89 M HA 0.217 4.707 4.480 0.016 0.000 0.266 89 M C 2.359 178.662 176.300 0.004 0.000 1.120 89 M CA 0.231 55.535 55.300 0.006 0.000 1.166 89 M CB -0.705 31.898 32.600 0.005 0.000 1.349 89 M HN 0.061 nan 8.290 nan 0.000 0.463 90 L N 0.471 121.696 121.223 0.003 0.000 2.079 90 L HA -0.220 4.129 4.340 0.016 0.000 0.210 90 L C 2.582 179.455 176.870 0.004 0.000 1.081 90 L CA 1.898 56.740 54.840 0.003 0.000 0.752 90 L CB -1.263 40.797 42.059 0.002 0.000 0.896 90 L HN 0.417 nan 8.230 nan 0.000 0.433 91 T N -3.329 111.228 114.554 0.005 0.000 2.788 91 T HA -0.239 4.121 4.350 0.016 0.000 0.268 91 T C 1.744 176.447 174.700 0.005 0.000 1.044 91 T CA 1.053 63.156 62.100 0.005 0.000 1.139 91 T CB -0.320 68.551 68.868 0.005 0.000 0.867 91 T HN 0.393 nan 8.240 nan 0.000 0.454 92 Q N 0.932 120.736 119.800 0.005 0.000 2.291 92 Q HA 0.129 4.479 4.340 0.016 0.000 0.205 92 Q C 2.248 178.250 176.000 0.005 0.000 0.970 92 Q CA 1.106 56.913 55.803 0.005 0.000 0.876 92 Q CB -0.413 28.329 28.738 0.007 0.000 0.935 92 Q HN 0.844 nan 8.270 nan 0.000 0.455 93 I N -4.148 116.424 120.570 0.004 0.000 3.875 93 I HA 0.374 4.554 4.170 0.016 0.000 0.329 93 I C 0.758 176.877 176.117 0.004 0.000 1.295 93 I CA 0.408 61.710 61.300 0.004 0.000 1.129 93 I CB -0.064 37.938 38.000 0.003 0.000 1.008 93 I HN 0.124 nan 8.210 nan 0.000 0.413 94 G N 1.628 110.430 108.800 0.003 0.000 2.176 94 G HA2 -0.319 3.651 3.960 0.016 0.000 0.252 94 G HA3 -0.319 3.651 3.960 0.016 0.000 0.252 94 G C 0.257 175.159 174.900 0.004 0.000 1.024 94 G CA 0.141 45.243 45.100 0.003 0.000 0.755 94 G HN 0.628 nan 8.290 nan 0.000 0.507 95 C N 2.036 121.339 119.300 0.004 0.000 2.585 95 C HA 0.766 5.236 4.460 0.016 0.000 0.406 95 C C 1.209 176.203 174.990 0.007 0.000 1.312 95 C CA 0.723 59.744 59.018 0.006 0.000 1.924 95 C CB -0.455 27.289 27.740 0.005 0.000 2.578 95 C HN 1.113 nan 8.230 nan 0.000 0.580 96 T N 5.030 119.589 114.554 0.009 0.000 2.907 96 T HA 0.609 4.969 4.350 0.016 0.000 0.292 96 T C -0.768 173.946 174.700 0.022 0.000 1.043 96 T CA -0.801 61.306 62.100 0.011 0.000 1.003 96 T CB 1.032 69.902 68.868 0.004 0.000 1.084 96 T HN 0.643 nan 8.240 nan 0.000 0.483 97 L N 2.406 123.651 121.223 0.036 0.000 2.325 97 L HA 0.556 4.906 4.340 0.016 0.000 0.279 97 L C 0.046 176.960 176.870 0.074 0.000 1.054 97 L CA -0.897 53.985 54.840 0.070 0.000 0.804 97 L CB 0.963 43.086 42.059 0.107 0.000 1.200 97 L HN 0.715 nan 8.230 nan 0.000 0.436 98 N N 3.807 122.569 118.700 0.105 0.000 2.371 98 N HA 0.598 5.348 4.740 0.016 0.000 0.291 98 N C -1.202 174.414 175.510 0.177 0.000 1.053 98 N CA -0.336 52.745 53.050 0.050 0.000 0.870 98 N CB 2.681 41.181 38.487 0.022 0.000 1.503 98 N HN 0.410 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574