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 2q55_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.876 120.689 119.800 0.022 0.000 2.257 2 Q HA 0.678 5.019 4.340 0.001 0.000 0.255 2 Q C -1.086 174.934 176.000 0.033 0.000 0.920 2 Q CA -0.591 55.227 55.803 0.025 0.000 0.927 2 Q CB 0.888 29.647 28.738 0.036 0.000 1.229 2 Q HN 0.403 nan 8.270 nan 0.000 0.433 3 I N 3.896 124.482 120.570 0.027 0.000 2.418 3 I HA 0.280 4.451 4.170 0.001 0.000 0.287 3 I C 0.248 176.387 176.117 0.037 0.000 1.008 3 I CA -0.746 60.574 61.300 0.033 0.000 1.104 3 I CB 1.972 39.980 38.000 0.013 0.000 1.264 3 I HN 0.740 nan 8.210 nan 0.000 0.438 4 T N 3.528 118.132 114.554 0.082 0.000 2.824 4 T HA 0.529 4.880 4.350 0.001 0.000 0.277 4 T C 0.393 175.102 174.700 0.017 0.000 0.975 4 T CA -0.581 61.574 62.100 0.091 0.000 0.966 4 T CB 1.354 70.430 68.868 0.347 0.000 1.054 4 T HN 0.491 nan 8.240 nan 0.000 0.533 5 L N -0.346 120.775 121.223 -0.171 0.000 3.122 5 L HA 0.282 4.623 4.340 0.001 0.000 0.274 5 L C 1.457 178.182 176.870 -0.241 0.000 1.222 5 L CA -0.567 54.144 54.840 -0.214 0.000 1.028 5 L CB 0.052 41.940 42.059 -0.285 0.000 1.386 5 L HN 0.715 nan 8.230 nan 0.000 0.578 6 W N 1.966 123.260 121.300 -0.009 0.000 2.519 6 W HA -0.021 4.640 4.660 0.002 0.000 0.266 6 W C 1.206 177.720 176.519 -0.009 0.000 1.253 6 W CA 0.630 57.970 57.345 -0.009 0.000 1.274 6 W CB -0.095 29.361 29.460 -0.006 0.000 1.114 6 W HN 0.123 nan 8.180 nan 0.000 0.596 7 K N 0.816 121.316 120.400 0.167 0.000 2.350 7 K HA 0.509 4.830 4.320 0.001 0.000 0.241 7 K C 0.134 176.756 176.600 0.037 0.000 0.994 7 K CA -0.911 55.430 56.287 0.090 0.000 0.839 7 K CB 0.637 33.190 32.500 0.087 0.000 1.244 7 K HN -0.091 nan 8.250 nan 0.000 0.443 8 R N 2.043 122.555 120.500 0.020 0.000 2.538 8 R HA 0.070 4.410 4.340 0.001 0.000 0.282 8 R C -1.860 174.443 176.300 0.004 0.000 1.009 8 R CA -1.164 54.937 56.100 0.001 0.000 1.063 8 R CB 0.392 30.692 30.300 -0.000 0.000 0.945 8 R HN 0.513 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.230 9 P C -0.618 176.681 177.300 -0.003 0.000 1.791 9 P CA 0.222 63.319 63.100 -0.004 0.000 1.020 9 P CB 0.007 31.697 31.700 -0.017 0.000 1.977 10 L N 2.408 123.633 121.223 0.003 0.000 2.305 10 L HA 0.417 4.758 4.340 0.001 0.000 0.281 10 L C 0.809 177.682 176.870 0.006 0.000 1.085 10 L CA -0.699 54.142 54.840 0.002 0.000 0.813 10 L CB 1.448 43.509 42.059 0.003 0.000 1.157 10 L HN 0.088 nan 8.230 nan 0.000 0.436 11 V N -0.642 119.274 119.914 0.004 0.000 3.040 11 V HA 0.579 4.700 4.120 0.001 0.000 0.312 11 V C -0.050 176.049 176.094 0.008 0.000 1.115 11 V CA -0.704 61.601 62.300 0.009 0.000 0.998 11 V CB 1.837 33.666 31.823 0.010 0.000 1.042 11 V HN 0.619 nan 8.190 nan 0.000 0.433 12 T N 4.762 119.323 114.554 0.011 0.000 2.851 12 T HA 0.602 4.953 4.350 0.001 0.000 0.298 12 T C 0.079 174.786 174.700 0.012 0.000 0.977 12 T CA 0.210 62.315 62.100 0.009 0.000 1.126 12 T CB 0.243 69.117 68.868 0.010 0.000 0.916 12 T HN 0.931 nan 8.240 nan 0.000 0.529 13 I N 0.438 121.011 120.570 0.006 0.000 2.693 13 I HA 0.741 4.912 4.170 0.001 0.000 0.303 13 I C -0.307 175.810 176.117 0.001 0.000 1.025 13 I CA -1.459 59.845 61.300 0.007 0.000 1.086 13 I CB 2.081 40.083 38.000 0.003 0.000 1.268 13 I HN 0.421 nan 8.210 nan 0.000 0.440 14 R N 5.612 126.113 120.500 0.002 0.000 2.343 14 R HA 0.736 5.076 4.340 0.001 0.000 0.320 14 R C -1.818 174.477 176.300 -0.009 0.000 0.956 14 R CA -0.628 55.470 56.100 -0.004 0.000 0.836 14 R CB 1.642 31.941 30.300 -0.001 0.000 1.151 14 R HN 0.941 nan 8.270 nan 0.000 0.450 15 I N 3.671 124.230 120.570 -0.018 0.000 2.548 15 I HA 0.336 4.507 4.170 0.001 0.000 0.287 15 I C 0.309 176.405 176.117 -0.034 0.000 1.103 15 I CA 0.044 61.328 61.300 -0.027 0.000 1.049 15 I CB 1.826 39.805 38.000 -0.036 0.000 1.232 15 I HN 0.934 nan 8.210 nan 0.000 0.429 16 G N 4.773 113.553 108.800 -0.033 0.000 2.305 16 G HA2 -0.158 3.802 3.960 0.001 0.000 0.287 16 G HA3 -0.158 3.802 3.960 0.001 0.000 0.287 16 G C 1.047 175.932 174.900 -0.025 0.000 1.036 16 G CA 0.501 45.581 45.100 -0.033 0.000 0.887 16 G HN 2.064 nan 8.290 nan 0.000 0.505 17 G N -2.283 106.506 108.800 -0.018 0.000 2.189 17 G HA2 -0.225 3.735 3.960 0.001 0.000 0.267 17 G HA3 -0.225 3.735 3.960 0.001 0.000 0.267 17 G C 0.303 175.194 174.900 -0.015 0.000 0.975 17 G CA 1.178 46.270 45.100 -0.014 0.000 0.644 17 G HN 1.229 nan 8.290 nan 0.000 0.537 18 Q N -0.228 119.561 119.800 -0.020 0.000 2.245 18 Q HA 0.689 5.030 4.340 0.001 0.000 0.256 18 Q C 0.337 176.327 176.000 -0.016 0.000 0.942 18 Q CA -0.531 55.260 55.803 -0.020 0.000 0.896 18 Q CB 1.813 30.535 28.738 -0.027 0.000 1.272 18 Q HN 0.414 nan 8.270 nan 0.000 0.442 19 L N 1.972 123.187 121.223 -0.013 0.000 2.289 19 L HA 0.518 4.859 4.340 0.001 0.000 0.285 19 L C 0.169 177.032 176.870 -0.011 0.000 1.049 19 L CA -0.372 54.462 54.840 -0.010 0.000 0.804 19 L CB 0.853 42.909 42.059 -0.006 0.000 1.195 19 L HN 0.353 nan 8.230 nan 0.000 0.428 20 K N 2.226 122.619 120.400 -0.011 0.000 2.482 20 K HA 0.487 4.808 4.320 0.001 0.000 0.257 20 K C -1.209 175.387 176.600 -0.007 0.000 0.969 20 K CA -1.050 55.230 56.287 -0.012 0.000 0.842 20 K CB 2.496 34.986 32.500 -0.017 0.000 1.359 20 K HN 0.332 nan 8.250 nan 0.000 0.441 21 E N 0.953 121.149 120.200 -0.007 0.000 2.197 21 E HA 0.544 4.895 4.350 0.001 0.000 0.281 21 E C -1.026 175.569 176.600 -0.007 0.000 0.995 21 E CA -0.497 55.900 56.400 -0.005 0.000 0.808 21 E CB 1.886 31.584 29.700 -0.003 0.000 1.093 21 E HN 0.662 nan 8.360 nan 0.000 0.394 22 A N 2.657 125.473 122.820 -0.005 0.000 2.539 22 A HA 0.529 4.850 4.320 0.001 0.000 0.296 22 A C -1.373 176.206 177.584 -0.008 0.000 1.073 22 A CA -0.735 51.297 52.037 -0.008 0.000 0.700 22 A CB 1.202 20.197 19.000 -0.008 0.000 1.296 22 A HN 0.431 nan 8.150 nan 0.000 0.405 23 L N 1.890 123.106 121.223 -0.011 0.000 2.265 23 L HA 0.484 4.824 4.340 0.001 0.000 0.288 23 L C -0.594 176.266 176.870 -0.016 0.000 1.058 23 L CA -0.172 54.660 54.840 -0.013 0.000 0.809 23 L CB 0.560 42.609 42.059 -0.016 0.000 1.179 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.111 126.323 121.223 -0.017 0.000 2.407 24 L HA 0.253 4.594 4.340 0.001 0.000 0.282 24 L C -0.435 176.420 176.870 -0.025 0.000 1.110 24 L CA -0.017 54.810 54.840 -0.020 0.000 0.863 24 L CB 0.217 42.263 42.059 -0.023 0.000 1.207 24 L HN 0.582 nan 8.230 nan 0.000 0.454 25 D N 1.847 122.233 120.400 -0.024 0.000 2.420 25 D HA 0.106 4.747 4.640 0.001 0.000 0.255 25 D C 1.165 177.449 176.300 -0.027 0.000 1.185 25 D CA -0.399 53.584 54.000 -0.028 0.000 0.904 25 D CB 1.418 42.202 40.800 -0.027 0.000 1.102 25 D HN 0.555 nan 8.370 nan 0.000 0.534 26 T N -0.287 114.249 114.554 -0.030 0.000 3.007 26 T HA 0.015 4.366 4.350 0.001 0.000 0.270 26 T C 1.685 176.369 174.700 -0.027 0.000 1.107 26 T CA 0.696 62.780 62.100 -0.026 0.000 1.118 26 T CB 0.021 68.873 68.868 -0.026 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.602 109.383 108.800 -0.033 0.000 3.181 27 G HA2 0.513 4.474 3.960 0.001 0.000 0.219 27 G HA3 0.513 4.474 3.960 0.001 0.000 0.219 27 G C 0.316 175.196 174.900 -0.033 0.000 1.182 27 G CA -0.008 45.072 45.100 -0.034 0.000 0.791 27 G HN 0.826 nan 8.290 nan 0.000 0.537 28 A N 0.179 122.982 122.820 -0.028 0.000 2.304 28 A HA 0.556 4.877 4.320 0.001 0.000 0.314 28 A C 0.536 178.108 177.584 -0.020 0.000 1.187 28 A CA -0.535 51.486 52.037 -0.027 0.000 0.810 28 A CB 1.102 20.086 19.000 -0.026 0.000 1.183 28 A HN 0.028 nan 8.150 nan 0.000 0.487 29 D N 0.846 121.235 120.400 -0.019 0.000 2.144 29 D HA -0.035 4.606 4.640 0.001 0.000 0.200 29 D C -0.086 176.211 176.300 -0.005 0.000 0.978 29 D CA 1.563 55.556 54.000 -0.011 0.000 0.833 29 D CB 0.267 41.061 40.800 -0.010 0.000 0.961 29 D HN 0.613 nan 8.370 nan 0.000 0.470 30 D N -0.566 119.830 120.400 -0.007 0.000 2.419 30 D HA 0.259 4.900 4.640 0.001 0.000 0.234 30 D C -0.379 175.920 176.300 -0.000 0.000 1.014 30 D CA -0.321 53.679 54.000 0.001 0.000 0.919 30 D CB 1.719 42.521 40.800 0.003 0.000 1.366 30 D HN -0.275 nan 8.370 nan 0.000 0.490 31 T N 0.644 115.203 114.554 0.008 0.000 2.744 31 T HA 0.452 4.803 4.350 0.001 0.000 0.291 31 T C -0.179 174.527 174.700 0.011 0.000 0.957 31 T CA -0.455 61.649 62.100 0.007 0.000 1.002 31 T CB 0.770 69.645 68.868 0.012 0.000 0.919 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.577 125.491 119.914 0.001 0.000 2.525 32 V HA 0.487 4.608 4.120 0.001 0.000 0.299 32 V C -0.396 175.693 176.094 -0.008 0.000 1.034 32 V CA -0.883 61.416 62.300 -0.001 0.000 0.863 32 V CB 1.466 33.283 31.823 -0.010 0.000 0.999 32 V HN 0.731 nan 8.190 nan 0.000 0.423 33 L N 2.819 124.037 121.223 -0.009 0.000 2.330 33 L HA 0.601 4.942 4.340 0.001 0.000 0.271 33 L C 0.533 177.386 176.870 -0.027 0.000 1.013 33 L CA -0.759 54.069 54.840 -0.021 0.000 0.816 33 L CB 1.932 43.973 42.059 -0.031 0.000 1.287 33 L HN 0.595 nan 8.230 nan 0.000 0.435 34 E N 1.204 121.386 120.200 -0.030 0.000 2.422 34 E HA 0.007 4.357 4.350 0.001 0.000 0.260 34 E C -0.462 176.113 176.600 -0.042 0.000 1.108 34 E CA -0.438 55.942 56.400 -0.032 0.000 0.943 34 E CB 0.469 30.152 29.700 -0.028 0.000 0.961 34 E HN 0.346 nan 8.360 nan 0.000 0.443 35 E N 1.910 122.084 120.200 -0.044 0.000 2.765 35 E HA -0.095 4.255 4.350 0.001 0.000 0.256 35 E C 0.045 176.610 176.600 -0.060 0.000 0.935 35 E CA 1.071 57.438 56.400 -0.056 0.000 0.954 35 E CB 0.007 29.677 29.700 -0.049 0.000 0.908 35 E HN 0.396 nan 8.360 nan 0.000 0.500 36 M N 0.960 120.513 119.600 -0.079 0.000 2.880 36 M HA 0.399 4.880 4.480 0.001 0.000 0.269 36 M C -1.311 174.923 176.300 -0.110 0.000 1.248 36 M CA -0.908 54.340 55.300 -0.086 0.000 0.821 36 M CB 1.588 34.131 32.600 -0.094 0.000 1.650 36 M HN -0.003 nan 8.290 nan 0.000 0.479 37 N N 0.648 119.287 118.700 -0.102 0.000 2.426 37 N HA 0.730 5.471 4.740 0.001 0.000 0.275 37 N C -1.639 173.764 175.510 -0.179 0.000 1.019 37 N CA -0.518 52.470 53.050 -0.104 0.000 0.941 37 N CB 1.611 40.069 38.487 -0.048 0.000 1.123 37 N HN 0.409 nan 8.380 nan 0.000 0.486 38 L N 2.693 123.740 121.223 -0.294 0.000 2.370 38 L HA 0.629 4.970 4.340 0.001 0.000 0.266 38 L C -2.194 174.591 176.870 -0.143 0.000 1.002 38 L CA -1.939 52.669 54.840 -0.386 0.000 0.818 38 L CB 1.926 43.431 42.059 -0.923 0.000 1.325 38 L HN 0.334 nan 8.230 nan 0.000 0.418 39 P HA 0.544 nan 4.420 nan 0.000 0.276 39 P C -0.183 177.255 177.300 0.229 0.000 1.252 39 P CA -0.009 63.151 63.100 0.101 0.000 0.802 39 P CB 0.944 32.678 31.700 0.056 0.000 1.035 40 G N -1.834 107.109 108.800 0.237 0.000 2.603 40 G HA2 0.336 4.296 3.960 0.001 0.000 0.686 40 G HA3 0.336 4.296 3.960 0.001 0.000 0.686 40 G C -0.597 174.462 174.900 0.266 0.000 1.286 40 G CA -0.398 44.841 45.100 0.231 0.000 0.871 40 G HN 0.624 nan 8.290 nan 0.000 0.568 41 K N 0.156 120.626 120.400 0.116 0.000 2.270 41 K HA 0.648 4.969 4.320 0.001 0.000 0.276 41 K C 0.538 177.101 176.600 -0.062 0.000 1.023 41 K CA 0.631 56.896 56.287 -0.038 0.000 0.955 41 K CB 0.476 32.913 32.500 -0.104 0.000 0.975 41 K HN 1.712 nan 8.250 nan 0.000 0.471 42 W N -1.257 119.877 121.300 -0.277 0.000 2.820 42 W HA 0.763 5.424 4.660 0.001 0.000 0.350 42 W C -0.264 176.097 176.519 -0.264 0.000 1.116 42 W CA -0.901 56.140 57.345 -0.507 0.000 1.146 42 W CB 0.554 29.398 29.460 -1.027 0.000 1.433 42 W HN 0.747 nan 8.180 nan 0.000 0.561 43 K N 1.945 122.367 120.400 0.037 0.000 2.244 43 K HA 0.598 4.919 4.320 0.001 0.000 0.260 43 K C -2.970 173.773 176.600 0.237 0.000 0.951 43 K CA -1.805 54.485 56.287 0.005 0.000 0.826 43 K CB 0.678 33.172 32.500 -0.011 0.000 1.108 43 K HN 0.268 nan 8.250 nan 0.000 0.433 44 P HA 0.214 nan 4.420 nan 0.000 0.268 44 P C -0.794 176.593 177.300 0.146 0.000 1.204 44 P CA -0.064 63.208 63.100 0.287 0.000 0.768 44 P CB 0.625 32.451 31.700 0.209 0.000 0.842 45 K N 2.700 123.178 120.400 0.131 0.000 2.532 45 K HA 0.595 4.916 4.320 0.001 0.000 0.265 45 K C -1.331 175.330 176.600 0.100 0.000 0.948 45 K CA -0.752 55.593 56.287 0.096 0.000 0.842 45 K CB 1.562 34.111 32.500 0.082 0.000 1.392 45 K HN 0.357 nan 8.250 nan 0.000 0.436 46 M N 4.724 124.395 119.600 0.118 0.000 2.393 46 M HA 0.485 4.966 4.480 0.001 0.000 0.316 46 M C -0.540 175.877 176.300 0.195 0.000 1.087 46 M CA -0.968 54.436 55.300 0.173 0.000 0.937 46 M CB 1.705 34.432 32.600 0.212 0.000 1.668 46 M HN 0.530 nan 8.290 nan 0.000 0.438 47 I N -0.777 119.872 120.570 0.132 0.000 2.689 47 I HA 1.018 5.188 4.170 0.001 0.000 0.299 47 I C -0.434 175.468 176.117 -0.359 0.000 1.059 47 I CA -0.806 60.475 61.300 -0.032 0.000 1.055 47 I CB 2.256 40.224 38.000 -0.054 0.000 1.243 47 I HN 0.684 nan 8.210 nan 0.000 0.425 48 G N 2.461 110.758 108.800 -0.838 0.000 2.590 48 G HA2 0.725 4.686 3.960 0.001 0.000 0.310 48 G HA3 0.725 4.686 3.960 0.001 0.000 0.310 48 G C -0.675 173.816 174.900 -0.682 0.000 1.347 48 G CA -0.461 43.724 45.100 -1.527 0.000 0.963 48 G HN 1.098 nan 8.290 nan 0.000 0.494 49 G N 0.496 109.035 108.800 -0.436 0.000 3.195 49 G HA2 0.513 4.474 3.960 0.001 0.000 0.217 49 G HA3 0.513 4.474 3.960 0.001 0.000 0.217 49 G C -0.486 174.325 174.900 -0.148 0.000 1.166 49 G CA -0.951 44.010 45.100 -0.231 0.000 0.812 49 G HN 0.691 nan 8.290 nan 0.000 0.617 50 I N 1.726 122.240 120.570 -0.093 0.000 2.668 50 I HA 0.287 4.458 4.170 0.001 0.000 0.285 50 I C 1.508 177.596 176.117 -0.048 0.000 1.168 50 I CA 1.962 63.228 61.300 -0.056 0.000 1.424 50 I CB 0.763 38.737 38.000 -0.043 0.000 1.377 50 I HN 1.041 nan 8.210 nan 0.000 0.560 51 G N 3.681 112.466 108.800 -0.025 0.000 2.195 51 G HA2 -0.047 3.914 3.960 0.001 0.000 0.246 51 G HA3 -0.047 3.914 3.960 0.001 0.000 0.246 51 G C 0.504 175.410 174.900 0.010 0.000 0.984 51 G CA -0.149 44.947 45.100 -0.007 0.000 0.633 51 G HN 1.525 nan 8.290 nan 0.000 0.525 52 G N -1.421 107.377 108.800 -0.004 0.000 2.342 52 G HA2 0.375 4.336 3.960 0.001 0.000 0.220 52 G HA3 0.375 4.336 3.960 0.001 0.000 0.220 52 G C -0.619 174.268 174.900 -0.023 0.000 1.243 52 G CA -0.179 44.967 45.100 0.075 0.000 1.083 52 G HN 1.089 nan 8.290 nan 0.000 0.500 53 F N 0.978 120.929 119.950 0.001 0.000 2.450 53 F HA 0.796 5.324 4.527 0.000 0.000 0.332 53 F C 1.098 176.900 175.800 0.002 0.000 1.093 53 F CA -0.265 57.737 58.000 0.003 0.000 1.003 53 F CB 1.700 40.703 39.000 0.004 0.000 1.151 53 F HN 0.638 nan 8.300 nan 0.000 0.474 54 I N -0.860 119.791 120.570 0.134 0.000 3.002 54 I HA 0.626 4.796 4.170 0.001 0.000 0.310 54 I C -1.380 174.796 176.117 0.099 0.000 1.087 54 I CA -1.241 60.112 61.300 0.089 0.000 1.017 54 I CB 2.368 40.385 38.000 0.028 0.000 1.226 54 I HN 0.380 nan 8.210 nan 0.000 0.443 55 K N 3.031 123.473 120.400 0.069 0.000 2.183 55 K HA 0.661 4.981 4.320 0.001 0.000 0.274 55 K C -0.657 175.960 176.600 0.029 0.000 1.009 55 K CA -0.669 55.656 56.287 0.063 0.000 0.888 55 K CB 2.055 34.590 32.500 0.057 0.000 1.078 55 K HN 0.581 nan 8.250 nan 0.000 0.459 56 V N -0.421 119.512 119.914 0.031 0.000 3.141 56 V HA 0.596 4.717 4.120 0.001 0.000 0.312 56 V C -0.846 175.238 176.094 -0.016 0.000 1.157 56 V CA -1.347 60.949 62.300 -0.006 0.000 1.041 56 V CB 1.931 33.761 31.823 0.011 0.000 1.071 56 V HN 0.669 nan 8.190 nan 0.000 0.441 57 R N 1.412 121.852 120.500 -0.099 0.000 2.338 57 R HA 0.492 4.833 4.340 0.001 0.000 0.317 57 R C -0.764 175.517 176.300 -0.032 0.000 0.968 57 R CA -0.457 55.549 56.100 -0.158 0.000 0.849 57 R CB 1.923 31.779 30.300 -0.740 0.000 1.128 57 R HN 0.891 nan 8.270 nan 0.000 0.448 58 Q N 3.463 123.280 119.800 0.028 0.000 2.331 58 Q HA 0.200 4.541 4.340 0.001 0.000 0.257 58 Q C -1.402 174.560 176.000 -0.064 0.000 0.957 58 Q CA -0.415 55.410 55.803 0.038 0.000 0.923 58 Q CB 0.704 29.477 28.738 0.059 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.417 122.785 120.300 0.113 0.000 2.341 59 Y HA 0.307 4.857 4.550 0.001 0.000 0.337 59 Y C -0.108 175.835 175.900 0.071 0.000 1.014 59 Y CA -0.694 57.472 58.100 0.110 0.000 1.111 59 Y CB 1.446 39.954 38.460 0.081 0.000 1.194 59 Y HN 0.572 nan 8.280 nan 0.000 0.462 60 D N 2.777 123.294 120.400 0.194 0.000 2.217 60 D HA 0.153 4.794 4.640 0.001 0.000 0.248 60 D C -0.333 176.033 176.300 0.112 0.000 1.008 60 D CA -0.241 53.832 54.000 0.122 0.000 0.914 60 D CB 1.320 42.166 40.800 0.078 0.000 1.182 60 D HN 0.494 nan 8.370 nan 0.000 0.451 61 Q N 0.275 120.122 119.800 0.078 0.000 2.451 61 Q HA -0.168 4.172 4.340 0.001 0.000 0.305 61 Q C -0.556 175.480 176.000 0.061 0.000 1.345 61 Q CA 0.649 56.488 55.803 0.060 0.000 0.854 61 Q CB -1.222 27.548 28.738 0.052 0.000 1.162 61 Q HN 0.417 nan 8.270 nan 0.000 0.440 62 I N 1.580 122.187 120.570 0.062 0.000 2.315 62 I HA 0.273 4.444 4.170 0.001 0.000 0.291 62 I C -1.871 174.260 176.117 0.025 0.000 1.006 62 I CA -2.447 58.877 61.300 0.040 0.000 1.265 62 I CB 0.927 38.947 38.000 0.033 0.000 1.387 62 I HN -0.117 nan 8.210 nan 0.000 0.475 63 P HA 0.389 nan 4.420 nan 0.000 0.276 63 P C -0.611 176.692 177.300 0.005 0.000 1.235 63 P CA -0.028 63.080 63.100 0.012 0.000 0.772 63 P CB 0.695 32.401 31.700 0.010 0.000 0.871 64 I N 1.618 122.194 120.570 0.011 0.000 2.582 64 I HA 0.327 4.497 4.170 0.001 0.000 0.292 64 I C 0.289 176.417 176.117 0.019 0.000 1.066 64 I CA -0.850 60.455 61.300 0.009 0.000 1.053 64 I CB 2.569 40.574 38.000 0.007 0.000 1.241 64 I HN 0.268 nan 8.210 nan 0.000 0.421 65 E N 7.026 127.237 120.200 0.018 0.000 2.081 65 E HA 0.473 4.824 4.350 0.001 0.000 0.276 65 E C -1.257 175.366 176.600 0.039 0.000 0.950 65 E CA -0.545 55.873 56.400 0.029 0.000 0.776 65 E CB 1.089 30.798 29.700 0.016 0.000 1.094 65 E HN 0.501 nan 8.360 nan 0.000 0.402 66 I N 4.983 125.592 120.570 0.064 0.000 2.330 66 I HA 0.150 4.321 4.170 0.001 0.000 0.286 66 I C 0.084 176.261 176.117 0.101 0.000 1.025 66 I CA -0.628 60.708 61.300 0.060 0.000 1.197 66 I CB 1.159 39.184 38.000 0.041 0.000 1.358 66 I HN 0.764 nan 8.210 nan 0.000 0.467 67 C N 5.666 125.013 119.300 0.079 0.000 4.365 67 C HA -0.184 4.277 4.460 0.001 0.000 0.299 67 C C 1.617 176.707 174.990 0.167 0.000 1.409 67 C CA 0.772 59.853 59.018 0.104 0.000 2.007 67 C CB -2.225 25.570 27.740 0.092 0.000 1.264 67 C HN 1.285 nan 8.230 nan 0.000 0.777 68 G N -1.027 107.829 108.800 0.092 0.000 2.199 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.254 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.254 68 G C -0.095 174.760 174.900 -0.076 0.000 0.982 68 G CA 0.587 45.692 45.100 0.008 0.000 0.632 68 G HN 0.922 nan 8.290 nan 0.000 0.529 69 H N 0.952 120.024 119.070 0.003 0.000 2.488 69 H HA 0.371 4.928 4.556 0.001 0.000 0.322 69 H C 0.098 175.428 175.328 0.003 0.000 1.078 69 H CA -0.425 55.625 56.048 0.003 0.000 1.260 69 H CB 1.087 30.852 29.762 0.004 0.000 1.425 69 H HN 0.198 nan 8.280 nan 0.000 0.471 70 K N 1.868 122.313 120.400 0.075 0.000 2.249 70 K HA 0.552 4.873 4.320 0.001 0.000 0.280 70 K C -0.441 176.192 176.600 0.055 0.000 1.033 70 K CA -0.461 55.854 56.287 0.047 0.000 0.946 70 K CB 1.351 33.862 32.500 0.019 0.000 1.005 70 K HN 0.574 nan 8.250 nan 0.000 0.469 71 A N 3.466 126.311 122.820 0.042 0.000 2.454 71 A HA 0.757 5.078 4.320 0.001 0.000 0.302 71 A C -0.955 176.645 177.584 0.027 0.000 1.079 71 A CA -0.847 51.211 52.037 0.035 0.000 0.731 71 A CB 0.958 19.978 19.000 0.033 0.000 1.299 71 A HN 0.698 nan 8.150 nan 0.000 0.413 72 I N 1.242 121.828 120.570 0.027 0.000 2.497 72 I HA 0.630 4.801 4.170 0.001 0.000 0.284 72 I C 0.358 176.493 176.117 0.030 0.000 1.060 72 I CA -0.142 61.174 61.300 0.027 0.000 1.071 72 I CB 2.032 40.048 38.000 0.025 0.000 1.216 72 I HN 0.963 nan 8.210 nan 0.000 0.442 73 G N 3.178 111.999 108.800 0.035 0.000 2.490 73 G HA2 0.380 4.341 3.960 0.001 0.000 0.308 73 G HA3 0.380 4.341 3.960 0.001 0.000 0.308 73 G C -1.278 173.654 174.900 0.053 0.000 1.286 73 G CA -0.443 44.681 45.100 0.040 0.000 0.825 73 G HN 0.268 nan 8.290 nan 0.000 0.479 74 T N 0.454 115.040 114.554 0.054 0.000 2.832 74 T HA 0.505 4.856 4.350 0.001 0.000 0.296 74 T C -0.288 174.455 174.700 0.072 0.000 0.968 74 T CA 0.076 62.219 62.100 0.071 0.000 1.107 74 T CB 1.191 70.095 68.868 0.059 0.000 0.916 74 T HN 0.515 nan 8.240 nan 0.000 0.517 75 V N 5.428 125.406 119.914 0.107 0.000 2.483 75 V HA 0.401 4.521 4.120 0.001 0.000 0.297 75 V C -0.144 176.037 176.094 0.145 0.000 1.027 75 V CA -0.894 61.464 62.300 0.096 0.000 0.855 75 V CB 1.558 33.423 31.823 0.071 0.000 0.995 75 V HN 0.728 nan 8.190 nan 0.000 0.424 76 L N 5.076 126.355 121.223 0.094 0.000 2.334 76 L HA 0.687 5.027 4.340 0.001 0.000 0.277 76 L C -0.547 176.365 176.870 0.071 0.000 1.075 76 L CA -0.698 54.196 54.840 0.090 0.000 0.804 76 L CB 1.636 43.724 42.059 0.048 0.000 1.174 76 L HN 0.332 nan 8.230 nan 0.000 0.438 77 V N 1.721 121.680 119.914 0.075 0.000 2.531 77 V HA 0.943 5.064 4.120 0.001 0.000 0.301 77 V C 0.304 176.380 176.094 -0.030 0.000 1.034 77 V CA -0.250 62.063 62.300 0.020 0.000 0.865 77 V CB 1.399 33.247 31.823 0.040 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 4.877 113.655 108.800 -0.037 0.000 2.321 78 G HA2 0.405 4.365 3.960 0.001 0.000 0.296 78 G HA3 0.405 4.365 3.960 0.001 0.000 0.296 78 G C -3.093 171.788 174.900 -0.032 0.000 1.287 78 G CA -0.451 44.624 45.100 -0.043 0.000 0.846 78 G HN 0.391 nan 8.290 nan 0.000 0.508 79 P HA 0.166 nan 4.420 nan 0.000 0.237 79 P C 0.504 177.793 177.300 -0.018 0.000 1.723 79 P CA 0.283 63.372 63.100 -0.020 0.000 0.882 79 P CB -0.361 31.331 31.700 -0.013 0.000 1.810 80 T N 1.540 116.081 114.554 -0.021 0.000 2.930 80 T HA 0.153 4.503 4.350 0.001 0.000 0.306 80 T C -1.288 173.399 174.700 -0.020 0.000 1.045 80 T CA -1.247 60.840 62.100 -0.022 0.000 1.134 80 T CB 0.390 69.244 68.868 -0.023 0.000 0.961 80 T HN 0.014 nan 8.240 nan 0.000 0.545 81 P HA 0.129 nan 4.420 nan 0.000 0.223 81 P C -0.127 177.163 177.300 -0.017 0.000 1.151 81 P CA 0.342 63.432 63.100 -0.018 0.000 0.787 81 P CB 0.231 31.920 31.700 -0.018 0.000 0.788 82 V N -0.753 119.149 119.914 -0.019 0.000 3.012 82 V HA 0.347 4.468 4.120 0.001 0.000 0.307 82 V C -1.424 174.659 176.094 -0.018 0.000 1.166 82 V CA -1.151 61.138 62.300 -0.017 0.000 0.974 82 V CB 2.120 33.933 31.823 -0.017 0.000 1.040 82 V HN -0.246 nan 8.190 nan 0.000 0.428 83 N N 4.835 123.525 118.700 -0.017 0.000 2.447 83 N HA 0.370 5.111 4.740 0.001 0.000 0.263 83 N C -0.707 174.794 175.510 -0.016 0.000 1.226 83 N CA 0.547 53.587 53.050 -0.017 0.000 0.906 83 N CB 0.624 39.101 38.487 -0.017 0.000 1.060 83 N HN 0.603 nan 8.380 nan 0.000 0.468 84 I N 3.346 123.907 120.570 -0.015 0.000 2.466 84 I HA 0.272 4.442 4.170 0.001 0.000 0.289 84 I C -0.368 175.742 176.117 -0.012 0.000 1.026 84 I CA -0.733 60.558 61.300 -0.016 0.000 1.078 84 I CB 1.719 39.708 38.000 -0.019 0.000 1.249 84 I HN 0.159 nan 8.210 nan 0.000 0.429 85 I N 5.604 126.167 120.570 -0.011 0.000 2.304 85 I HA 0.379 4.550 4.170 0.001 0.000 0.291 85 I C 0.847 176.958 176.117 -0.011 0.000 1.018 85 I CA 0.035 61.330 61.300 -0.008 0.000 1.260 85 I CB 0.521 38.517 38.000 -0.008 0.000 1.390 85 I HN 0.605 nan 8.210 nan 0.000 0.475 86 G N 5.795 114.591 108.800 -0.007 0.000 2.568 86 G HA2 0.399 4.360 3.960 0.001 0.000 0.293 86 G HA3 0.399 4.360 3.960 0.001 0.000 0.293 86 G C 0.863 175.759 174.900 -0.007 0.000 1.347 86 G CA -0.524 44.570 45.100 -0.009 0.000 1.039 86 G HN 0.555 nan 8.290 nan 0.000 0.523 87 R N 0.129 120.625 120.500 -0.007 0.000 2.120 87 R HA -0.129 4.212 4.340 0.001 0.000 0.234 87 R C 2.437 178.737 176.300 0.000 0.000 1.123 87 R CA 1.415 57.512 56.100 -0.005 0.000 0.975 87 R CB -0.194 30.103 30.300 -0.005 0.000 0.866 87 R HN 0.701 nan 8.270 nan 0.000 0.446 88 N N 1.340 120.043 118.700 0.004 0.000 2.149 88 N HA -0.205 4.536 4.740 0.001 0.000 0.188 88 N C 1.533 177.049 175.510 0.011 0.000 1.019 88 N CA 1.554 54.610 53.050 0.010 0.000 0.857 88 N CB -0.300 38.196 38.487 0.015 0.000 0.997 88 N HN 0.303 nan 8.380 nan 0.000 0.426 89 L N -0.289 120.939 121.223 0.009 0.000 2.408 89 L HA 0.215 4.555 4.340 0.001 0.000 0.215 89 L C 2.465 179.337 176.870 0.003 0.000 1.081 89 L CA -0.002 54.844 54.840 0.010 0.000 0.840 89 L CB -0.159 41.907 42.059 0.012 0.000 1.002 89 L HN 0.000 nan 8.230 nan 0.000 0.468 90 L N 0.295 121.515 121.223 -0.005 0.000 2.046 90 L HA -0.192 4.149 4.340 0.001 0.000 0.208 90 L C 2.854 179.715 176.870 -0.015 0.000 1.077 90 L CA 2.021 56.851 54.840 -0.016 0.000 0.747 90 L CB -1.002 41.047 42.059 -0.018 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.432 91 T N -3.261 111.290 114.554 -0.005 0.000 2.788 91 T HA -0.251 4.100 4.350 0.001 0.000 0.268 91 T C 1.760 176.462 174.700 0.003 0.000 1.044 91 T CA 1.140 63.239 62.100 -0.002 0.000 1.139 91 T CB -0.320 68.549 68.868 0.003 0.000 0.867 91 T HN 0.387 nan 8.240 nan 0.000 0.454 92 Q N 0.968 120.774 119.800 0.009 0.000 2.167 92 Q HA 0.071 4.412 4.340 0.001 0.000 0.202 92 Q C 2.343 178.360 176.000 0.028 0.000 0.970 92 Q CA 1.418 57.233 55.803 0.020 0.000 0.855 92 Q CB -0.423 28.330 28.738 0.024 0.000 0.911 92 Q HN 0.858 nan 8.270 nan 0.000 0.438 93 I N -3.703 116.875 120.570 0.014 0.000 3.810 93 I HA 0.345 4.515 4.170 0.001 0.000 0.322 93 I C 0.755 176.842 176.117 -0.050 0.000 1.288 93 I CA 0.476 61.779 61.300 0.005 0.000 1.143 93 I CB -0.186 37.791 38.000 -0.038 0.000 1.012 93 I HN 0.148 nan 8.210 nan 0.000 0.423 94 G N 1.384 110.170 108.800 -0.023 0.000 2.176 94 G HA2 -0.310 3.651 3.960 0.001 0.000 0.252 94 G HA3 -0.310 3.651 3.960 0.001 0.000 0.252 94 G C 0.225 175.096 174.900 -0.048 0.000 1.024 94 G CA 0.100 45.185 45.100 -0.025 0.000 0.755 94 G HN 0.607 nan 8.290 nan 0.000 0.507 95 C N 1.985 121.252 119.300 -0.054 0.000 2.585 95 C HA 0.787 5.248 4.460 0.001 0.000 0.406 95 C C 1.185 176.158 174.990 -0.028 0.000 1.312 95 C CA 0.763 59.748 59.018 -0.055 0.000 1.924 95 C CB -0.433 27.272 27.740 -0.058 0.000 2.578 95 C HN 1.070 nan 8.230 nan 0.000 0.580 96 T N 4.501 119.042 114.554 -0.021 0.000 2.906 96 T HA 0.608 4.959 4.350 0.001 0.000 0.295 96 T C -0.815 173.890 174.700 0.008 0.000 1.075 96 T CA -0.819 61.279 62.100 -0.004 0.000 1.005 96 T CB 0.987 69.853 68.868 -0.003 0.000 1.136 96 T HN 0.587 nan 8.240 nan 0.000 0.498 97 L N 2.248 123.490 121.223 0.030 0.000 2.312 97 L HA 0.530 4.871 4.340 0.001 0.000 0.281 97 L C 0.196 177.127 176.870 0.102 0.000 1.070 97 L CA -0.734 54.146 54.840 0.067 0.000 0.805 97 L CB 0.772 42.882 42.059 0.085 0.000 1.174 97 L HN 0.676 nan 8.230 nan 0.000 0.434 98 N N 3.741 122.517 118.700 0.125 0.000 2.260 98 N HA 0.675 5.415 4.740 0.001 0.000 0.293 98 N C -1.187 174.462 175.510 0.232 0.000 1.058 98 N CA -0.368 52.741 53.050 0.098 0.000 0.824 98 N CB 2.919 41.423 38.487 0.027 0.000 1.551 98 N HN 0.404 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574