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 1odx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK TIGTVLVGPT PANIIGRNLL 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.649 121.468 119.800 0.032 0.000 2.333 2 Q HA 0.681 5.015 4.340 -0.011 0.000 0.268 2 Q C -1.206 174.817 176.000 0.039 0.000 1.007 2 Q CA -0.611 55.212 55.803 0.034 0.000 0.810 2 Q CB 1.169 29.931 28.738 0.040 0.000 1.264 2 Q HN 0.433 nan 8.270 nan 0.000 0.452 3 I N 3.674 124.265 120.570 0.035 0.000 2.418 3 I HA 0.279 4.442 4.170 -0.011 0.000 0.287 3 I C 0.407 176.550 176.117 0.044 0.000 1.008 3 I CA -0.778 60.545 61.300 0.039 0.000 1.104 3 I CB 1.879 39.891 38.000 0.020 0.000 1.264 3 I HN 0.649 nan 8.210 nan 0.000 0.438 4 T N 3.692 118.295 114.554 0.082 0.000 2.874 4 T HA 0.470 4.813 4.350 -0.011 0.000 0.281 4 T C 0.596 175.305 174.700 0.015 0.000 0.994 4 T CA -0.668 61.488 62.100 0.093 0.000 1.015 4 T CB 1.523 70.569 68.868 0.297 0.000 1.028 4 T HN 0.498 nan 8.240 nan 0.000 0.523 5 L N 0.481 121.601 121.223 -0.172 0.000 2.700 5 L HA 0.268 4.601 4.340 -0.011 0.000 0.234 5 L C 1.321 178.013 176.870 -0.296 0.000 1.156 5 L CA -0.405 54.291 54.840 -0.239 0.000 0.946 5 L CB -0.309 41.587 42.059 -0.270 0.000 1.216 5 L HN 0.794 nan 8.230 nan 0.000 0.493 6 W N 0.697 121.993 121.300 -0.007 0.000 2.392 6 W HA -0.098 4.555 4.660 -0.011 0.000 0.279 6 W C 1.302 177.816 176.519 -0.007 0.000 1.225 6 W CA 0.442 57.783 57.345 -0.007 0.000 1.233 6 W CB 0.087 29.545 29.460 -0.004 0.000 1.122 6 W HN 0.214 nan 8.180 nan 0.000 0.561 7 Q N -0.683 119.219 119.800 0.170 0.000 2.458 7 Q HA 0.367 4.701 4.340 -0.011 0.000 0.282 7 Q C -0.265 175.757 176.000 0.036 0.000 1.106 7 Q CA -1.179 54.681 55.803 0.095 0.000 0.814 7 Q CB 1.865 30.662 28.738 0.099 0.000 1.425 7 Q HN -0.189 nan 8.270 nan 0.000 0.437 8 R N 1.778 122.291 120.500 0.022 0.000 2.538 8 R HA 0.051 4.384 4.340 -0.011 0.000 0.282 8 R C -2.055 174.248 176.300 0.006 0.000 1.009 8 R CA -0.945 55.157 56.100 0.003 0.000 1.063 8 R CB 0.119 30.420 30.300 0.002 0.000 0.945 8 R HN 0.247 nan 8.270 nan 0.000 0.414 9 P HA 0.090 nan 4.420 nan 0.000 0.252 9 P C -0.747 176.551 177.300 -0.003 0.000 1.727 9 P CA 0.144 63.243 63.100 -0.002 0.000 1.134 9 P CB 0.144 31.836 31.700 -0.013 0.000 1.876 10 L N 2.568 123.793 121.223 0.003 0.000 2.312 10 L HA 0.539 4.872 4.340 -0.011 0.000 0.281 10 L C 0.471 177.342 176.870 0.002 0.000 1.070 10 L CA -0.646 54.194 54.840 0.001 0.000 0.805 10 L CB 1.654 43.716 42.059 0.005 0.000 1.174 10 L HN 0.060 nan 8.230 nan 0.000 0.434 11 V N 1.674 121.587 119.914 -0.001 0.000 3.040 11 V HA 0.449 4.563 4.120 -0.011 0.000 0.312 11 V C -0.243 175.853 176.094 0.003 0.000 1.115 11 V CA -0.376 61.925 62.300 0.002 0.000 0.998 11 V CB 2.919 34.739 31.823 -0.006 0.000 1.042 11 V HN 0.778 nan 8.190 nan 0.000 0.433 12 T N 5.971 120.530 114.554 0.008 0.000 2.817 12 T HA 0.549 4.893 4.350 -0.011 0.000 0.293 12 T C -0.166 174.539 174.700 0.009 0.000 0.964 12 T CA 0.140 62.245 62.100 0.008 0.000 1.085 12 T CB 0.261 69.136 68.868 0.011 0.000 0.921 12 T HN 0.647 nan 8.240 nan 0.000 0.502 13 I N -0.143 120.429 120.570 0.004 0.000 2.957 13 I HA 0.766 4.930 4.170 -0.011 0.000 0.310 13 I C -0.659 175.458 176.117 0.001 0.000 1.063 13 I CA -1.285 60.018 61.300 0.004 0.000 1.033 13 I CB 2.247 40.246 38.000 -0.001 0.000 1.230 13 I HN 0.375 nan 8.210 nan 0.000 0.447 14 K N 4.405 124.807 120.400 0.002 0.000 2.426 14 K HA 0.729 5.042 4.320 -0.011 0.000 0.254 14 K C -1.901 174.694 176.600 -0.009 0.000 0.936 14 K CA -0.559 55.726 56.287 -0.004 0.000 0.801 14 K CB 1.673 34.173 32.500 0.001 0.000 1.139 14 K HN 0.715 nan 8.250 nan 0.000 0.424 15 I N 1.451 122.009 120.570 -0.020 0.000 2.692 15 I HA 0.352 4.515 4.170 -0.011 0.000 0.293 15 I C 0.577 176.669 176.117 -0.042 0.000 1.200 15 I CA -0.689 60.592 61.300 -0.031 0.000 1.036 15 I CB 2.021 39.992 38.000 -0.048 0.000 1.258 15 I HN 0.733 nan 8.210 nan 0.000 0.421 16 G N 3.347 112.121 108.800 -0.043 0.000 2.296 16 G HA2 0.084 4.038 3.960 -0.011 0.000 0.282 16 G HA3 0.084 4.038 3.960 -0.011 0.000 0.282 16 G C 1.104 175.985 174.900 -0.032 0.000 1.014 16 G CA 0.718 45.790 45.100 -0.047 0.000 0.812 16 G HN 2.248 nan 8.290 nan 0.000 0.508 17 G N -2.024 106.763 108.800 -0.022 0.000 2.168 17 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.257 17 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.257 17 G C 0.191 175.082 174.900 -0.016 0.000 0.997 17 G CA 1.182 46.273 45.100 -0.015 0.000 0.708 17 G HN 1.269 nan 8.290 nan 0.000 0.520 18 Q N -0.467 119.320 119.800 -0.021 0.000 2.274 18 Q HA 0.690 5.024 4.340 -0.011 0.000 0.260 18 Q C -0.066 175.925 176.000 -0.016 0.000 0.974 18 Q CA -1.050 54.741 55.803 -0.019 0.000 0.876 18 Q CB 1.970 30.693 28.738 -0.025 0.000 1.297 18 Q HN 0.116 nan 8.270 nan 0.000 0.446 19 L N 2.563 123.779 121.223 -0.012 0.000 2.276 19 L HA 0.479 4.812 4.340 -0.011 0.000 0.286 19 L C -0.101 176.763 176.870 -0.010 0.000 1.061 19 L CA 0.293 55.128 54.840 -0.008 0.000 0.807 19 L CB 0.546 42.602 42.059 -0.004 0.000 1.177 19 L HN 0.641 nan 8.230 nan 0.000 0.429 20 K N 1.816 122.210 120.400 -0.009 0.000 2.466 20 K HA 0.504 4.817 4.320 -0.011 0.000 0.260 20 K C -1.063 175.532 176.600 -0.007 0.000 1.011 20 K CA -0.801 55.480 56.287 -0.011 0.000 0.871 20 K CB 2.748 35.239 32.500 -0.016 0.000 1.404 20 K HN 0.430 nan 8.250 nan 0.000 0.450 21 E N 0.318 120.513 120.200 -0.007 0.000 2.195 21 E HA 0.671 5.014 4.350 -0.011 0.000 0.271 21 E C -1.661 174.934 176.600 -0.007 0.000 0.923 21 E CA -0.694 55.703 56.400 -0.005 0.000 0.790 21 E CB 1.798 31.496 29.700 -0.003 0.000 1.155 21 E HN 0.597 nan 8.360 nan 0.000 0.402 22 A N 3.587 126.403 122.820 -0.007 0.000 2.556 22 A HA 0.549 4.862 4.320 -0.011 0.000 0.294 22 A C -1.473 176.105 177.584 -0.009 0.000 1.091 22 A CA -0.700 51.332 52.037 -0.009 0.000 0.704 22 A CB 1.022 20.016 19.000 -0.010 0.000 1.300 22 A HN 0.607 nan 8.150 nan 0.000 0.406 23 L N 1.391 122.608 121.223 -0.010 0.000 2.312 23 L HA 0.297 4.630 4.340 -0.011 0.000 0.281 23 L C -0.830 176.031 176.870 -0.014 0.000 1.070 23 L CA -0.923 53.910 54.840 -0.012 0.000 0.805 23 L CB 1.111 43.162 42.059 -0.013 0.000 1.174 23 L HN 0.521 nan 8.230 nan 0.000 0.434 24 L N 3.653 124.866 121.223 -0.017 0.000 2.325 24 L HA 0.207 4.540 4.340 -0.011 0.000 0.284 24 L C -0.038 176.820 176.870 -0.020 0.000 1.089 24 L CA 0.348 55.176 54.840 -0.020 0.000 0.836 24 L CB 0.162 42.207 42.059 -0.023 0.000 1.184 24 L HN 0.416 nan 8.230 nan 0.000 0.444 25 D N 1.409 121.799 120.400 -0.017 0.000 2.446 25 D HA 0.141 4.774 4.640 -0.011 0.000 0.251 25 D C 1.199 177.490 176.300 -0.014 0.000 1.137 25 D CA -0.120 53.870 54.000 -0.017 0.000 0.890 25 D CB 1.131 41.923 40.800 -0.014 0.000 1.071 25 D HN 0.632 nan 8.370 nan 0.000 0.528 26 T N -0.403 114.141 114.554 -0.017 0.000 3.007 26 T HA 0.000 4.344 4.350 -0.011 0.000 0.270 26 T C 1.723 176.417 174.700 -0.010 0.000 1.107 26 T CA 0.779 62.872 62.100 -0.012 0.000 1.118 26 T CB 0.079 68.940 68.868 -0.011 0.000 0.889 26 T HN 0.283 nan 8.240 nan 0.000 0.506 27 G N 0.701 109.492 108.800 -0.014 0.000 2.880 27 G HA2 0.485 4.438 3.960 -0.011 0.000 0.209 27 G HA3 0.485 4.438 3.960 -0.011 0.000 0.209 27 G C 0.482 175.379 174.900 -0.006 0.000 1.157 27 G CA 0.063 45.156 45.100 -0.012 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.539 28 A N 0.496 123.314 122.820 -0.004 0.000 2.276 28 A HA 0.532 4.846 4.320 -0.011 0.000 0.316 28 A C 0.641 178.227 177.584 0.004 0.000 1.229 28 A CA -0.479 51.558 52.037 0.001 0.000 0.851 28 A CB 0.862 19.862 19.000 -0.000 0.000 1.165 28 A HN 0.038 nan 8.150 nan 0.000 0.513 29 D N 0.919 121.323 120.400 0.007 0.000 2.178 29 D HA -0.043 4.591 4.640 -0.011 0.000 0.202 29 D C -0.007 176.300 176.300 0.012 0.000 0.974 29 D CA 1.494 55.500 54.000 0.010 0.000 0.841 29 D CB 0.262 41.069 40.800 0.011 0.000 0.953 29 D HN 0.589 nan 8.370 nan 0.000 0.478 30 D N -0.624 119.785 120.400 0.014 0.000 2.414 30 D HA 0.287 4.921 4.640 -0.011 0.000 0.241 30 D C -0.288 176.020 176.300 0.015 0.000 1.008 30 D CA -0.298 53.713 54.000 0.018 0.000 1.001 30 D CB 1.633 42.447 40.800 0.024 0.000 1.277 30 D HN -0.268 nan 8.370 nan 0.000 0.538 31 T N 0.368 114.933 114.554 0.019 0.000 2.795 31 T HA 0.494 4.837 4.350 -0.011 0.000 0.282 31 T C -0.533 174.178 174.700 0.019 0.000 0.980 31 T CA -0.556 61.554 62.100 0.015 0.000 1.012 31 T CB 1.073 69.951 68.868 0.017 0.000 0.936 31 T HN 0.199 nan 8.240 nan 0.000 0.457 32 V N 5.749 125.670 119.914 0.011 0.000 2.711 32 V HA 0.704 4.817 4.120 -0.011 0.000 0.304 32 V C -1.831 174.262 176.094 -0.001 0.000 1.097 32 V CA -0.783 61.523 62.300 0.010 0.000 0.906 32 V CB 1.199 33.028 31.823 0.011 0.000 1.015 32 V HN 0.797 nan 8.190 nan 0.000 0.427 33 L N 3.707 124.927 121.223 -0.005 0.000 2.341 33 L HA 0.703 5.036 4.340 -0.011 0.000 0.267 33 L C 0.197 177.052 176.870 -0.024 0.000 1.009 33 L CA -0.878 53.952 54.840 -0.017 0.000 0.819 33 L CB 1.760 43.804 42.059 -0.025 0.000 1.323 33 L HN 0.597 nan 8.230 nan 0.000 0.425 34 E N 1.346 121.529 120.200 -0.028 0.000 2.468 34 E HA -0.039 4.304 4.350 -0.011 0.000 0.263 34 E C -0.362 176.214 176.600 -0.041 0.000 1.192 34 E CA 0.115 56.496 56.400 -0.033 0.000 1.016 34 E CB 0.469 30.151 29.700 -0.031 0.000 0.980 34 E HN 0.272 nan 8.360 nan 0.000 0.467 35 E N 1.671 121.844 120.200 -0.044 0.000 2.498 35 E HA 0.019 4.362 4.350 -0.011 0.000 0.252 35 E C 0.108 176.678 176.600 -0.050 0.000 1.025 35 E CA 0.509 56.878 56.400 -0.052 0.000 0.938 35 E CB -0.264 29.406 29.700 -0.051 0.000 0.947 35 E HN 0.378 nan 8.360 nan 0.000 0.478 36 M N -0.327 119.237 119.600 -0.061 0.000 2.622 36 M HA 0.407 4.880 4.480 -0.011 0.000 0.276 36 M C -0.557 175.699 176.300 -0.074 0.000 1.265 36 M CA -0.914 54.347 55.300 -0.065 0.000 0.850 36 M CB 2.046 34.602 32.600 -0.074 0.000 1.720 36 M HN -0.017 nan 8.290 nan 0.000 0.465 37 S N 1.558 117.221 115.700 -0.062 0.000 2.399 37 S HA 0.687 5.150 4.470 -0.011 0.000 0.301 37 S C -1.195 173.355 174.600 -0.084 0.000 1.093 37 S CA -0.510 57.662 58.200 -0.048 0.000 1.077 37 S CB -0.021 63.167 63.200 -0.020 0.000 0.980 37 S HN 0.464 nan 8.310 nan 0.000 0.494 38 L N 7.081 128.233 121.223 -0.118 0.000 2.381 38 L HA 0.701 5.034 4.340 -0.011 0.000 0.268 38 L C -2.097 174.745 176.870 -0.048 0.000 0.997 38 L CA -1.713 53.001 54.840 -0.210 0.000 0.818 38 L CB 1.892 43.586 42.059 -0.607 0.000 1.310 38 L HN 0.436 nan 8.230 nan 0.000 0.416 39 P HA 0.716 nan 4.420 nan 0.000 0.284 39 P C -0.286 177.141 177.300 0.212 0.000 1.258 39 P CA -0.124 63.040 63.100 0.107 0.000 0.824 39 P CB 1.733 33.466 31.700 0.056 0.000 1.038 40 G N 1.425 110.366 108.800 0.235 0.000 2.483 40 G HA2 -0.044 3.909 3.960 -0.011 0.000 0.521 40 G HA3 -0.044 3.909 3.960 -0.011 0.000 0.521 40 G C -1.079 173.965 174.900 0.240 0.000 1.278 40 G CA -0.975 44.263 45.100 0.229 0.000 0.965 40 G HN 0.722 nan 8.290 nan 0.000 0.504 41 R N -0.100 120.454 120.500 0.089 0.000 2.528 41 R HA 0.802 5.135 4.340 -0.011 0.000 0.271 41 R C 0.579 176.779 176.300 -0.168 0.000 1.056 41 R CA 0.165 56.191 56.100 -0.125 0.000 1.117 41 R CB 0.581 30.782 30.300 -0.165 0.000 1.085 41 R HN 0.898 nan 8.270 nan 0.000 0.530 42 W N -1.119 119.992 121.300 -0.315 0.000 3.018 42 W HA 0.614 5.272 4.660 -0.003 0.000 0.352 42 W C -1.509 174.853 176.519 -0.262 0.000 1.230 42 W CA -1.036 55.995 57.345 -0.523 0.000 1.162 42 W CB 1.033 29.909 29.460 -0.973 0.000 1.483 42 W HN 0.334 nan 8.180 nan 0.000 0.584 43 K N 1.680 122.246 120.400 0.277 0.000 2.468 43 K HA 0.417 4.730 4.320 -0.011 0.000 0.252 43 K C -2.693 174.136 176.600 0.381 0.000 0.932 43 K CA -1.813 54.608 56.287 0.223 0.000 0.794 43 K CB 2.759 35.295 32.500 0.061 0.000 1.241 43 K HN -0.036 nan 8.250 nan 0.000 0.428 44 P HA 0.036 nan 4.420 nan 0.000 0.269 44 P C -1.119 176.262 177.300 0.135 0.000 1.209 44 P CA -0.066 63.188 63.100 0.257 0.000 0.776 44 P CB 0.689 32.530 31.700 0.235 0.000 0.876 45 K N 1.852 122.309 120.400 0.094 0.000 2.589 45 K HA 0.476 4.789 4.320 -0.011 0.000 0.265 45 K C -1.598 175.053 176.600 0.083 0.000 0.935 45 K CA -0.570 55.763 56.287 0.076 0.000 0.850 45 K CB 1.454 33.993 32.500 0.064 0.000 1.372 45 K HN 0.332 nan 8.250 nan 0.000 0.420 46 M N 5.441 125.099 119.600 0.097 0.000 2.294 46 M HA 0.499 4.972 4.480 -0.011 0.000 0.335 46 M C -0.444 175.928 176.300 0.120 0.000 1.079 46 M CA -0.939 54.456 55.300 0.158 0.000 0.982 46 M CB 1.462 34.181 32.600 0.198 0.000 1.651 46 M HN 0.601 nan 8.290 nan 0.000 0.437 47 I N -0.503 120.152 120.570 0.142 0.000 2.797 47 I HA 0.997 5.160 4.170 -0.011 0.000 0.307 47 I C -0.219 175.983 176.117 0.142 0.000 1.033 47 I CA -0.834 60.527 61.300 0.102 0.000 1.071 47 I CB 2.053 40.092 38.000 0.065 0.000 1.255 47 I HN 0.649 nan 8.210 nan 0.000 0.445 48 G N 1.809 110.669 108.800 0.099 0.000 2.461 48 G HA2 0.719 4.672 3.960 -0.011 0.000 0.323 48 G HA3 0.719 4.672 3.960 -0.011 0.000 0.323 48 G C -0.647 174.292 174.900 0.066 0.000 1.229 48 G CA -0.559 44.604 45.100 0.106 0.000 0.941 48 G HN 1.111 nan 8.290 nan 0.000 0.477 49 G N -0.000 108.839 108.800 0.064 0.000 3.021 49 G HA2 0.509 4.462 3.960 -0.011 0.000 0.290 49 G HA3 0.509 4.462 3.960 -0.011 0.000 0.290 49 G C -1.327 173.591 174.900 0.031 0.000 1.291 49 G CA -0.800 44.321 45.100 0.034 0.000 0.834 49 G HN 0.549 nan 8.290 nan 0.000 0.564 50 I N 1.118 121.697 120.570 0.016 0.000 2.416 50 I HA 0.488 4.651 4.170 -0.011 0.000 0.288 50 I C 1.330 177.453 176.117 0.010 0.000 1.051 50 I CA 1.287 62.594 61.300 0.012 0.000 1.375 50 I CB 0.873 38.874 38.000 0.002 0.000 1.407 50 I HN 1.232 nan 8.210 nan 0.000 0.516 51 G N 3.480 112.288 108.800 0.014 0.000 2.232 51 G HA2 0.123 4.076 3.960 -0.011 0.000 0.226 51 G HA3 0.123 4.076 3.960 -0.011 0.000 0.226 51 G C 0.511 175.422 174.900 0.019 0.000 0.996 51 G CA -0.164 44.940 45.100 0.007 0.000 0.626 51 G HN 1.585 nan 8.290 nan 0.000 0.509 52 G N -1.029 107.799 108.800 0.047 0.000 2.325 52 G HA2 0.562 4.515 3.960 -0.011 0.000 0.285 52 G HA3 0.562 4.515 3.960 -0.011 0.000 0.285 52 G C -0.468 174.518 174.900 0.143 0.000 1.303 52 G CA -0.042 45.124 45.100 0.111 0.000 0.970 52 G HN 1.798 nan 8.290 nan 0.000 0.490 53 F N 0.292 120.240 119.950 -0.004 0.000 2.470 53 F HA 0.896 5.414 4.527 -0.014 0.000 0.329 53 F C 0.161 175.958 175.800 -0.006 0.000 1.072 53 F CA -1.555 56.443 58.000 -0.004 0.000 0.989 53 F CB 1.310 40.309 39.000 -0.002 0.000 1.193 53 F HN 0.791 nan 8.300 nan 0.000 0.481 54 I N -0.027 120.503 120.570 -0.066 0.000 2.689 54 I HA 0.574 4.737 4.170 -0.011 0.000 0.299 54 I C -1.182 174.953 176.117 0.031 0.000 1.059 54 I CA -1.165 60.050 61.300 -0.141 0.000 1.055 54 I CB 2.352 40.291 38.000 -0.101 0.000 1.243 54 I HN 0.577 nan 8.210 nan 0.000 0.425 55 K N 4.468 124.862 120.400 -0.009 0.000 2.201 55 K HA 0.618 4.932 4.320 -0.011 0.000 0.278 55 K C -0.605 175.984 176.600 -0.019 0.000 1.027 55 K CA -0.554 55.755 56.287 0.036 0.000 0.909 55 K CB 2.070 34.590 32.500 0.034 0.000 1.062 55 K HN 0.636 nan 8.250 nan 0.000 0.465 56 V N 0.368 120.272 119.914 -0.017 0.000 3.158 56 V HA 0.644 4.757 4.120 -0.011 0.000 0.311 56 V C -0.981 175.059 176.094 -0.090 0.000 1.181 56 V CA -1.304 60.966 62.300 -0.050 0.000 1.054 56 V CB 2.020 33.840 31.823 -0.005 0.000 1.085 56 V HN 0.729 nan 8.190 nan 0.000 0.446 57 R N 1.222 121.636 120.500 -0.143 0.000 2.534 57 R HA 0.592 4.926 4.340 -0.011 0.000 0.301 57 R C -0.970 175.300 176.300 -0.049 0.000 0.961 57 R CA -0.564 55.407 56.100 -0.215 0.000 0.871 57 R CB 2.213 32.042 30.300 -0.785 0.000 1.170 57 R HN 0.899 nan 8.270 nan 0.000 0.446 58 Q N 2.855 122.657 119.800 0.003 0.000 2.271 58 Q HA 0.287 4.621 4.340 -0.011 0.000 0.258 58 Q C -1.471 174.487 176.000 -0.071 0.000 0.936 58 Q CA -0.583 55.246 55.803 0.042 0.000 0.909 58 Q CB 0.998 29.772 28.738 0.061 0.000 1.253 58 Q HN 0.579 nan 8.270 nan 0.000 0.440 59 Y N 2.210 122.582 120.300 0.120 0.000 2.350 59 Y HA 0.352 4.899 4.550 -0.005 0.000 0.338 59 Y C -0.291 175.653 175.900 0.074 0.000 0.961 59 Y CA -0.767 57.403 58.100 0.116 0.000 1.100 59 Y CB 1.727 40.245 38.460 0.096 0.000 1.179 59 Y HN 0.592 nan 8.280 nan 0.000 0.454 60 D N 1.954 122.469 120.400 0.192 0.000 2.384 60 D HA 0.192 4.825 4.640 -0.011 0.000 0.250 60 D C -0.400 175.972 176.300 0.120 0.000 1.029 60 D CA -0.527 53.547 54.000 0.124 0.000 0.990 60 D CB 1.304 42.150 40.800 0.076 0.000 1.175 60 D HN 0.569 nan 8.370 nan 0.000 0.532 61 Q N -0.166 119.684 119.800 0.083 0.000 2.453 61 Q HA -0.170 4.163 4.340 -0.011 0.000 0.294 61 Q C -0.610 175.432 176.000 0.069 0.000 1.295 61 Q CA 0.435 56.278 55.803 0.066 0.000 0.853 61 Q CB -0.819 27.955 28.738 0.060 0.000 1.193 61 Q HN 0.357 nan 8.270 nan 0.000 0.461 62 I N 1.228 121.839 120.570 0.069 0.000 2.331 62 I HA 0.224 4.387 4.170 -0.011 0.000 0.292 62 I C 0.483 176.615 176.117 0.025 0.000 0.998 62 I CA -0.780 60.547 61.300 0.045 0.000 1.267 62 I CB 1.047 39.070 38.000 0.039 0.000 1.386 62 I HN 0.190 nan 8.210 nan 0.000 0.476 63 L N 8.410 129.642 121.223 0.015 0.000 2.397 63 L HA 0.468 4.801 4.340 -0.011 0.000 0.271 63 L C -0.558 176.316 176.870 0.006 0.000 1.148 63 L CA 0.513 55.362 54.840 0.014 0.000 0.825 63 L CB 0.440 42.506 42.059 0.011 0.000 1.117 63 L HN 0.418 nan 8.230 nan 0.000 0.456 64 I N 3.933 124.510 120.570 0.013 0.000 2.656 64 I HA 0.337 4.500 4.170 -0.011 0.000 0.292 64 I C -0.875 175.255 176.117 0.023 0.000 1.144 64 I CA -0.531 60.776 61.300 0.011 0.000 1.038 64 I CB 2.088 40.093 38.000 0.009 0.000 1.244 64 I HN 0.564 nan 8.210 nan 0.000 0.420 65 E N 6.676 126.890 120.200 0.022 0.000 2.133 65 E HA 0.575 4.918 4.350 -0.011 0.000 0.274 65 E C -1.130 175.494 176.600 0.040 0.000 0.930 65 E CA -0.532 55.892 56.400 0.039 0.000 0.770 65 E CB 2.328 32.046 29.700 0.030 0.000 1.104 65 E HN 0.384 nan 8.360 nan 0.000 0.403 66 I N 1.825 122.432 120.570 0.061 0.000 2.389 66 I HA 0.132 4.296 4.170 -0.011 0.000 0.288 66 I C 0.220 176.380 176.117 0.071 0.000 0.999 66 I CA -0.834 60.486 61.300 0.034 0.000 1.129 66 I CB 1.608 39.602 38.000 -0.011 0.000 1.288 66 I HN 0.691 nan 8.210 nan 0.000 0.444 67 C N 6.279 125.612 119.300 0.056 0.000 3.592 67 C HA -0.164 4.289 4.460 -0.011 0.000 0.281 67 C C 1.530 176.638 174.990 0.197 0.000 1.400 67 C CA 0.814 59.883 59.018 0.086 0.000 2.104 67 C CB -2.488 25.279 27.740 0.045 0.000 1.369 67 C HN 1.356 nan 8.230 nan 0.000 0.597 68 G N 1.643 110.525 108.800 0.137 0.000 2.295 68 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.287 68 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.287 68 G C -0.410 174.554 174.900 0.107 0.000 1.055 68 G CA 0.855 46.017 45.100 0.104 0.000 0.922 68 G HN 1.116 nan 8.290 nan 0.000 0.503 69 H N -0.950 118.122 119.070 0.004 0.000 2.679 69 H HA 0.587 5.136 4.556 -0.012 0.000 0.360 69 H C 0.098 175.429 175.328 0.004 0.000 1.105 69 H CA -0.746 55.305 56.048 0.004 0.000 1.196 69 H CB 1.379 31.145 29.762 0.005 0.000 1.636 69 H HN 0.250 nan 8.280 nan 0.000 0.531 70 K N 1.377 121.841 120.400 0.108 0.000 2.172 70 K HA 0.549 4.863 4.320 -0.011 0.000 0.276 70 K C -0.278 176.361 176.600 0.065 0.000 1.013 70 K CA -0.474 55.852 56.287 0.066 0.000 0.913 70 K CB 1.079 33.600 32.500 0.036 0.000 1.055 70 K HN 0.786 nan 8.250 nan 0.000 0.461 71 T N -0.649 113.933 114.554 0.047 0.000 2.868 71 T HA 0.611 4.954 4.350 -0.011 0.000 0.306 71 T C -0.714 174.004 174.700 0.030 0.000 1.224 71 T CA -0.932 61.191 62.100 0.038 0.000 1.012 71 T CB 0.823 69.711 68.868 0.033 0.000 1.221 71 T HN 0.360 nan 8.240 nan 0.000 0.499 72 I N 1.257 121.844 120.570 0.029 0.000 2.499 72 I HA 0.730 4.893 4.170 -0.011 0.000 0.288 72 I C 0.415 176.551 176.117 0.032 0.000 1.048 72 I CA -0.692 60.626 61.300 0.030 0.000 1.062 72 I CB 1.623 39.641 38.000 0.030 0.000 1.238 72 I HN 1.161 nan 8.210 nan 0.000 0.426 73 G N 3.434 112.256 108.800 0.038 0.000 2.554 73 G HA2 0.417 4.370 3.960 -0.011 0.000 0.306 73 G HA3 0.417 4.370 3.960 -0.011 0.000 0.306 73 G C -1.318 173.617 174.900 0.057 0.000 1.320 73 G CA -0.375 44.750 45.100 0.042 0.000 0.800 73 G HN 0.345 nan 8.290 nan 0.000 0.481 74 T N -0.020 114.569 114.554 0.058 0.000 2.897 74 T HA 0.542 4.885 4.350 -0.011 0.000 0.294 74 T C -0.351 174.397 174.700 0.081 0.000 1.004 74 T CA -0.011 62.136 62.100 0.079 0.000 1.106 74 T CB 1.408 70.315 68.868 0.065 0.000 0.949 74 T HN 0.466 nan 8.240 nan 0.000 0.520 75 V N 4.475 124.458 119.914 0.116 0.000 2.588 75 V HA 0.438 4.551 4.120 -0.011 0.000 0.304 75 V C -0.464 175.715 176.094 0.142 0.000 1.042 75 V CA -0.860 61.501 62.300 0.102 0.000 0.877 75 V CB 1.745 33.613 31.823 0.075 0.000 0.996 75 V HN 0.684 nan 8.190 nan 0.000 0.425 76 L N 5.235 126.515 121.223 0.095 0.000 2.282 76 L HA 0.659 4.992 4.340 -0.011 0.000 0.288 76 L C -0.645 176.267 176.870 0.070 0.000 1.033 76 L CA -0.781 54.113 54.840 0.089 0.000 0.807 76 L CB 1.722 43.813 42.059 0.053 0.000 1.209 76 L HN 0.315 nan 8.230 nan 0.000 0.423 77 V N 2.519 122.480 119.914 0.078 0.000 2.384 77 V HA 0.876 4.989 4.120 -0.011 0.000 0.287 77 V C 0.423 176.498 176.094 -0.030 0.000 1.020 77 V CA -0.208 62.108 62.300 0.027 0.000 0.850 77 V CB 1.248 33.111 31.823 0.067 0.000 0.987 77 V HN 0.993 nan 8.190 nan 0.000 0.436 78 G N 5.129 113.906 108.800 -0.039 0.000 2.619 78 G HA2 0.558 4.511 3.960 -0.011 0.000 0.305 78 G HA3 0.558 4.511 3.960 -0.011 0.000 0.305 78 G C -3.086 171.784 174.900 -0.050 0.000 1.330 78 G CA -0.715 44.351 45.100 -0.056 0.000 0.789 78 G HN 0.373 nan 8.290 nan 0.000 0.487 79 P HA 0.176 nan 4.420 nan 0.000 0.218 79 P C 0.203 177.475 177.300 -0.047 0.000 1.793 79 P CA 0.208 63.277 63.100 -0.053 0.000 0.941 79 P CB -0.035 31.627 31.700 -0.063 0.000 1.919 80 T N 1.509 116.041 114.554 -0.037 0.000 2.910 80 T HA 0.284 4.627 4.350 -0.011 0.000 0.293 80 T C -1.452 173.231 174.700 -0.029 0.000 1.015 80 T CA -1.798 60.284 62.100 -0.030 0.000 1.094 80 T CB 0.693 69.548 68.868 -0.022 0.000 0.968 80 T HN -0.013 nan 8.240 nan 0.000 0.521 81 P HA 0.265 nan 4.420 nan 0.000 0.225 81 P C -0.418 176.870 177.300 -0.020 0.000 1.156 81 P CA 0.288 63.373 63.100 -0.024 0.000 0.787 81 P CB 0.265 31.951 31.700 -0.023 0.000 0.802 82 A N -0.724 122.085 122.820 -0.018 0.000 2.539 82 A HA 0.513 4.826 4.320 -0.011 0.000 0.296 82 A C -0.981 176.594 177.584 -0.015 0.000 1.073 82 A CA -0.738 51.289 52.037 -0.016 0.000 0.700 82 A CB 0.886 19.878 19.000 -0.014 0.000 1.296 82 A HN -0.187 nan 8.150 nan 0.000 0.405 83 N N 1.116 119.807 118.700 -0.014 0.000 2.411 83 N HA 0.375 5.109 4.740 -0.011 0.000 0.259 83 N C -1.084 174.419 175.510 -0.011 0.000 1.103 83 N CA 0.398 53.440 53.050 -0.014 0.000 0.954 83 N CB 0.995 39.473 38.487 -0.015 0.000 1.085 83 N HN 0.535 nan 8.380 nan 0.000 0.485 84 I N 3.253 123.817 120.570 -0.009 0.000 2.406 84 I HA 0.285 4.448 4.170 -0.011 0.000 0.290 84 I C -0.292 175.821 176.117 -0.006 0.000 0.999 84 I CA -0.730 60.565 61.300 -0.008 0.000 1.124 84 I CB 1.569 39.565 38.000 -0.006 0.000 1.289 84 I HN 0.186 nan 8.210 nan 0.000 0.441 85 I N 5.813 126.379 120.570 -0.008 0.000 2.312 85 I HA 0.403 4.566 4.170 -0.011 0.000 0.290 85 I C 0.800 176.913 176.117 -0.006 0.000 1.008 85 I CA -0.131 61.165 61.300 -0.007 0.000 1.226 85 I CB 0.480 38.473 38.000 -0.012 0.000 1.371 85 I HN 0.586 nan 8.210 nan 0.000 0.468 86 G N 5.677 114.476 108.800 -0.001 0.000 2.557 86 G HA2 0.425 4.378 3.960 -0.011 0.000 0.302 86 G HA3 0.425 4.378 3.960 -0.011 0.000 0.302 86 G C 0.775 175.675 174.900 0.000 0.000 1.311 86 G CA -0.589 44.511 45.100 0.000 0.000 1.030 86 G HN 0.580 nan 8.290 nan 0.000 0.509 87 R N 0.192 120.693 120.500 0.002 0.000 2.241 87 R HA -0.099 4.234 4.340 -0.011 0.000 0.224 87 R C 2.114 178.417 176.300 0.005 0.000 1.101 87 R CA 1.148 57.249 56.100 0.003 0.000 0.995 87 R CB -0.094 30.209 30.300 0.004 0.000 0.870 87 R HN 0.644 nan 8.270 nan 0.000 0.463 88 N N 1.231 119.936 118.700 0.009 0.000 2.309 88 N HA -0.159 4.575 4.740 -0.011 0.000 0.182 88 N C 1.414 176.930 175.510 0.011 0.000 1.018 88 N CA 1.294 54.351 53.050 0.013 0.000 0.876 88 N CB -0.054 38.443 38.487 0.018 0.000 0.972 88 N HN 0.310 nan 8.380 nan 0.000 0.434 89 L N -0.182 121.045 121.223 0.007 0.000 2.425 89 L HA 0.225 4.559 4.340 -0.011 0.000 0.215 89 L C 2.374 179.240 176.870 -0.007 0.000 1.065 89 L CA 0.024 54.866 54.840 0.003 0.000 0.842 89 L CB -0.121 41.941 42.059 0.004 0.000 1.033 89 L HN -0.009 nan 8.230 nan 0.000 0.474 90 L N 0.281 121.497 121.223 -0.011 0.000 2.042 90 L HA -0.201 4.132 4.340 -0.011 0.000 0.210 90 L C 2.791 179.651 176.870 -0.016 0.000 1.076 90 L CA 2.061 56.888 54.840 -0.021 0.000 0.749 90 L CB -1.106 40.943 42.059 -0.017 0.000 0.893 90 L HN 0.442 nan 8.230 nan 0.000 0.432 91 T N -3.502 111.049 114.554 -0.005 0.000 2.881 91 T HA -0.224 4.119 4.350 -0.011 0.000 0.270 91 T C 1.754 176.456 174.700 0.003 0.000 1.068 91 T CA 1.034 63.134 62.100 0.000 0.000 1.131 91 T CB -0.205 68.666 68.868 0.005 0.000 0.871 91 T HN 0.388 nan 8.240 nan 0.000 0.479 92 Q N 0.692 120.494 119.800 0.004 0.000 2.172 92 Q HA 0.149 4.482 4.340 -0.011 0.000 0.200 92 Q C 2.363 178.371 176.000 0.013 0.000 0.964 92 Q CA 1.261 57.072 55.803 0.013 0.000 0.855 92 Q CB -0.268 28.481 28.738 0.017 0.000 0.918 92 Q HN 0.846 nan 8.270 nan 0.000 0.444 93 I N -3.607 116.951 120.570 -0.020 0.000 3.684 93 I HA 0.294 4.457 4.170 -0.011 0.000 0.304 93 I C 0.850 176.936 176.117 -0.051 0.000 1.278 93 I CA 0.708 61.967 61.300 -0.067 0.000 1.272 93 I CB -0.179 37.703 38.000 -0.197 0.000 1.029 93 I HN 0.188 nan 8.210 nan 0.000 0.458 94 G N 1.561 110.352 108.800 -0.015 0.000 2.160 94 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.251 94 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.251 94 G C 0.334 175.225 174.900 -0.016 0.000 1.008 94 G CA 0.163 45.261 45.100 -0.003 0.000 0.724 94 G HN 0.654 nan 8.290 nan 0.000 0.514 95 C N 1.971 121.252 119.300 -0.032 0.000 2.637 95 C HA 0.765 5.219 4.460 -0.011 0.000 0.418 95 C C 1.231 176.216 174.990 -0.009 0.000 1.319 95 C CA 0.844 59.845 59.018 -0.028 0.000 1.949 95 C CB -0.291 27.422 27.740 -0.045 0.000 2.639 95 C HN 1.135 nan 8.230 nan 0.000 0.594 96 T N 4.681 119.234 114.554 -0.001 0.000 2.901 96 T HA 0.647 4.990 4.350 -0.011 0.000 0.293 96 T C -0.982 173.732 174.700 0.022 0.000 1.084 96 T CA -0.904 61.203 62.100 0.011 0.000 1.008 96 T CB 1.337 70.211 68.868 0.010 0.000 1.170 96 T HN 0.543 nan 8.240 nan 0.000 0.509 97 L N 1.969 123.217 121.223 0.042 0.000 2.317 97 L HA 0.588 4.921 4.340 -0.011 0.000 0.281 97 L C -0.557 176.374 176.870 0.103 0.000 1.024 97 L CA -0.653 54.234 54.840 0.078 0.000 0.810 97 L CB 1.130 43.248 42.059 0.098 0.000 1.240 97 L HN 0.791 nan 8.230 nan 0.000 0.427 98 N N 4.863 123.638 118.700 0.125 0.000 2.249 98 N HA 0.687 5.421 4.740 -0.011 0.000 0.296 98 N C -1.309 174.333 175.510 0.220 0.000 1.051 98 N CA -0.281 52.825 53.050 0.093 0.000 0.815 98 N CB 2.720 41.233 38.487 0.043 0.000 1.487 98 N HN 0.484 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.944 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574