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 2wdj_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.583 176.600 -0.028 0.000 0.988 3 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 3 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 4 V N 1.916 121.818 119.914 -0.020 0.000 2.735 4 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 4 V C -0.825 175.265 176.094 -0.006 0.000 1.061 4 V CA -0.820 61.475 62.300 -0.008 0.000 0.913 4 V CB 1.427 33.246 31.823 -0.006 0.000 1.005 4 V HN 0.761 nan 8.190 nan 0.000 0.428 5 C N 5.378 124.670 119.300 -0.013 0.000 2.648 5 C HA 0.264 4.724 4.460 -0.000 0.000 0.415 5 C C 1.627 176.610 174.990 -0.012 0.000 1.366 5 C CA 0.184 59.190 59.018 -0.021 0.000 1.756 5 C CB -0.643 27.050 27.740 -0.078 0.000 2.549 5 C HN 1.049 nan 8.230 nan 0.000 0.597 6 E N 2.963 123.185 120.200 0.037 0.000 2.106 6 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 6 E C 1.415 178.054 176.600 0.065 0.000 0.984 6 E CA 1.253 57.698 56.400 0.075 0.000 0.806 6 E CB 0.103 29.906 29.700 0.172 0.000 0.750 6 E HN 0.798 nan 8.360 nan 0.000 0.458 7 I N 0.677 121.262 120.570 0.026 0.000 2.260 7 I HA -0.195 3.975 4.170 -0.000 0.000 0.237 7 I C 2.553 178.612 176.117 -0.096 0.000 1.075 7 I CA 1.367 62.663 61.300 -0.007 0.000 1.376 7 I CB -0.530 37.477 38.000 0.011 0.000 1.107 7 I HN -0.006 nan 8.210 nan 0.000 0.420 8 S N 0.083 115.604 115.700 -0.297 0.000 2.470 8 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 8 S C 1.737 176.242 174.600 -0.158 0.000 1.006 8 S CA 0.412 58.410 58.200 -0.337 0.000 0.934 8 S CB -0.384 62.342 63.200 -0.790 0.000 0.778 8 S HN 0.667 nan 8.310 nan 0.000 0.517 9 G N 1.444 110.175 108.800 -0.115 0.000 2.182 9 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 9 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 9 G C -0.246 174.628 174.900 -0.044 0.000 1.042 9 G CA -0.007 45.060 45.100 -0.055 0.000 0.775 9 G HN 0.573 nan 8.290 nan 0.000 0.501 10 K N 0.610 120.975 120.400 -0.058 0.000 2.339 10 K HA 0.402 4.722 4.320 -0.000 0.000 0.286 10 K C 0.979 177.583 176.600 0.007 0.000 1.050 10 K CA -0.212 56.062 56.287 -0.021 0.000 0.956 10 K CB 0.622 33.111 32.500 -0.019 0.000 0.990 10 K HN 0.640 nan 8.250 nan 0.000 0.475 11 R N 2.826 123.341 120.500 0.024 0.000 2.803 11 R HA 0.477 4.817 4.340 -0.000 0.000 0.276 11 R C -2.806 173.541 176.300 0.078 0.000 0.978 11 R CA -2.244 53.883 56.100 0.044 0.000 0.939 11 R CB 0.771 31.090 30.300 0.032 0.000 1.179 11 R HN 0.312 nan 8.270 nan 0.000 0.472 12 P HA -0.017 nan 4.420 nan 0.000 0.264 12 P C -0.187 177.168 177.300 0.091 0.000 1.183 12 P CA 0.226 63.449 63.100 0.205 0.000 0.763 12 P CB 0.516 32.482 31.700 0.443 0.000 0.807 13 I N -0.138 120.452 120.570 0.033 0.000 2.982 13 I HA 0.610 4.779 4.170 -0.000 0.000 0.312 13 I C -0.675 175.424 176.117 -0.031 0.000 1.041 13 I CA -1.484 59.819 61.300 0.004 0.000 1.053 13 I CB 2.073 40.074 38.000 0.000 0.000 1.248 13 I HN -0.021 nan 8.210 nan 0.000 0.471 14 V N 3.150 123.050 119.914 -0.023 0.000 2.347 14 V HA 0.811 4.931 4.120 -0.000 0.000 0.280 14 V C 0.191 176.265 176.094 -0.033 0.000 1.021 14 V CA 0.022 62.301 62.300 -0.034 0.000 0.847 14 V CB 0.858 32.670 31.823 -0.019 0.000 0.990 14 V HN 0.991 nan 8.190 nan 0.000 0.444 15 A N 5.680 128.472 122.820 -0.046 0.000 2.479 15 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 15 A C -0.393 177.167 177.584 -0.040 0.000 1.121 15 A CA -0.856 51.158 52.037 -0.037 0.000 0.743 15 A CB 1.521 20.497 19.000 -0.039 0.000 1.323 15 A HN 0.649 nan 8.150 nan 0.000 0.415 16 N N -0.160 118.522 118.700 -0.030 0.000 2.495 16 N HA 0.527 5.267 4.740 -0.000 0.000 0.294 16 N C -0.584 174.909 175.510 -0.029 0.000 1.276 16 N CA -0.111 52.922 53.050 -0.028 0.000 0.973 16 N CB 1.400 39.875 38.487 -0.019 0.000 1.143 16 N HN 0.523 nan 8.380 nan 0.000 0.589 17 S N 0.508 116.194 115.700 -0.024 0.000 2.389 17 S HA 0.438 4.908 4.470 -0.000 0.000 0.201 17 S C -0.889 173.702 174.600 -0.015 0.000 1.422 17 S CA -0.595 57.592 58.200 -0.021 0.000 1.216 17 S CB -0.716 62.470 63.200 -0.024 0.000 1.130 17 S HN 0.336 nan 8.310 nan 0.000 0.465 18 I N 4.492 125.054 120.570 -0.013 0.000 2.322 18 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 18 I C 0.175 176.287 176.117 -0.008 0.000 1.060 18 I CA -0.391 60.903 61.300 -0.010 0.000 1.309 18 I CB 0.923 38.918 38.000 -0.009 0.000 1.415 18 I HN 0.393 nan 8.210 nan 0.000 0.492 19 Q N 7.452 127.248 119.800 -0.007 0.000 2.322 19 Q HA 0.458 4.798 4.340 -0.000 0.000 0.256 19 Q C -0.544 175.453 176.000 -0.005 0.000 0.960 19 Q CA -0.245 55.554 55.803 -0.006 0.000 0.934 19 Q CB 1.769 30.504 28.738 -0.006 0.000 1.200 19 Q HN 0.583 nan 8.270 nan 0.000 0.435 20 R N 1.442 121.940 120.500 -0.004 0.000 2.832 20 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 20 R C -0.133 176.165 176.300 -0.003 0.000 0.996 20 R CA -0.751 55.347 56.100 -0.004 0.000 0.977 20 R CB 2.096 32.394 30.300 -0.004 0.000 1.168 20 R HN 0.384 nan 8.270 nan 0.000 0.482 21 R N 0.196 120.694 120.500 -0.002 0.000 2.771 21 R HA 0.640 4.980 4.340 -0.000 0.000 0.274 21 R C -0.926 175.373 176.300 -0.002 0.000 0.987 21 R CA -0.922 55.177 56.100 -0.002 0.000 0.908 21 R CB 2.393 32.692 30.300 -0.002 0.000 1.213 21 R HN 0.857 nan 8.270 nan 0.000 0.468 22 G N 2.240 111.039 108.800 -0.002 0.000 3.209 22 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 22 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 22 G C -0.645 174.254 174.900 -0.001 0.000 1.065 22 G CA -0.660 44.439 45.100 -0.001 0.000 0.812 22 G HN 0.642 nan 8.290 nan 0.000 0.573 23 K N 1.908 122.308 120.400 -0.001 0.000 2.530 23 K HA 0.407 4.727 4.320 -0.000 0.000 0.280 23 K C 1.377 177.976 176.600 -0.001 0.000 1.004 23 K CA 0.424 56.710 56.287 -0.001 0.000 1.071 23 K CB 0.318 32.818 32.500 -0.001 0.000 0.876 23 K HN 1.675 nan 8.250 nan 0.000 0.487 24 A N 4.007 126.826 122.820 -0.001 0.000 2.325 24 A HA -0.090 4.230 4.320 -0.000 0.000 0.283 24 A C 1.025 178.609 177.584 -0.001 0.000 1.211 24 A CA 0.931 52.967 52.037 -0.001 0.000 0.850 24 A CB 0.024 19.023 19.000 -0.001 0.000 1.122 24 A HN 0.997 nan 8.150 nan 0.000 0.515 25 K N -1.203 119.196 120.400 -0.001 0.000 2.348 25 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 25 K C 1.847 178.447 176.600 -0.001 0.000 1.052 25 K CA 0.471 56.757 56.287 -0.001 0.000 1.004 25 K CB 0.016 32.515 32.500 -0.001 0.000 0.873 25 K HN 0.631 nan 8.250 nan 0.000 0.523 26 R N 0.499 120.998 120.500 -0.001 0.000 2.280 26 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 26 R C -0.049 176.251 176.300 -0.001 0.000 1.043 26 R CA 0.969 57.068 56.100 -0.001 0.000 1.006 26 R CB 0.224 30.524 30.300 -0.001 0.000 0.885 26 R HN 0.226 nan 8.270 nan 0.000 0.467 27 E N -1.932 118.268 120.200 -0.001 0.000 3.446 27 E HA 0.304 4.654 4.350 -0.000 0.000 0.229 27 E C 1.165 177.765 176.600 -0.001 0.000 0.740 27 E CA -0.225 56.175 56.400 -0.001 0.000 1.531 27 E CB -0.317 29.382 29.700 -0.001 0.000 1.891 27 E HN 0.099 nan 8.360 nan 0.000 0.383 28 G N -0.236 108.563 108.800 -0.001 0.000 2.988 28 G HA2 0.078 4.037 3.960 -0.000 0.000 0.204 28 G HA3 0.078 4.037 3.960 -0.000 0.000 0.204 28 G C 0.550 175.450 174.900 -0.001 0.000 1.378 28 G CA 1.128 46.228 45.100 -0.001 0.000 0.781 28 G HN 0.589 nan 8.290 nan 0.000 0.738 29 G N -3.963 104.837 108.800 -0.001 0.000 2.428 29 G HA2 0.499 4.459 3.960 -0.000 0.000 0.305 29 G HA3 0.499 4.459 3.960 -0.000 0.000 0.305 29 G C 0.549 175.449 174.900 -0.001 0.000 1.260 29 G CA 1.106 46.206 45.100 -0.001 0.000 0.853 29 G HN 1.759 nan 8.290 nan 0.000 0.480 30 V N -2.230 117.684 119.914 -0.001 0.000 2.167 30 V HA -0.098 4.022 4.120 -0.000 0.000 0.105 30 V C 2.097 178.190 176.094 -0.001 0.000 0.454 30 V CA 1.660 63.959 62.300 -0.001 0.000 1.344 30 V CB -2.281 29.541 31.823 -0.001 0.000 1.586 30 V HN 2.920 nan 8.190 nan 0.000 0.935 31 G N 0.347 109.147 108.800 -0.001 0.000 2.493 31 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.602 31 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.602 31 G C -0.045 174.854 174.900 -0.001 0.000 1.372 31 G CA 1.084 46.183 45.100 -0.001 0.000 0.906 31 G HN 1.001 nan 8.290 nan 0.000 0.517 32 K N 0.138 120.537 120.400 -0.002 0.000 2.095 32 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 32 K C -0.100 176.499 176.600 -0.002 0.000 0.977 32 K CA -0.695 55.591 56.287 -0.002 0.000 0.900 32 K CB 1.138 33.637 32.500 -0.002 0.000 1.060 32 K HN 0.268 nan 8.250 nan 0.000 0.449 33 K N 1.052 121.451 120.400 -0.002 0.000 2.371 33 K HA 0.260 4.580 4.320 -0.000 0.000 0.251 33 K C -0.960 175.638 176.600 -0.003 0.000 0.934 33 K CA -0.647 55.638 56.287 -0.002 0.000 0.798 33 K CB 2.220 34.719 32.500 -0.002 0.000 1.204 33 K HN 0.487 nan 8.250 nan 0.000 0.427 34 T N 1.971 116.523 114.554 -0.003 0.000 2.782 34 T HA 0.053 4.403 4.350 -0.000 0.000 0.298 34 T C 1.321 176.019 174.700 -0.003 0.000 0.944 34 T CA 0.239 62.337 62.100 -0.003 0.000 1.001 34 T CB 0.501 69.367 68.868 -0.004 0.000 0.932 34 T HN 0.446 nan 8.240 nan 0.000 0.524 35 T N 3.110 117.662 114.554 -0.003 0.000 2.821 35 T HA 0.238 4.588 4.350 -0.000 0.000 0.267 35 T C 0.958 175.656 174.700 -0.003 0.000 1.046 35 T CA 1.177 63.276 62.100 -0.003 0.000 1.139 35 T CB -0.099 68.767 68.868 -0.003 0.000 0.871 35 T HN 0.786 nan 8.240 nan 0.000 0.454 36 G N -0.550 108.247 108.800 -0.004 0.000 2.646 36 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 36 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 36 G C -2.021 172.875 174.900 -0.006 0.000 1.445 36 G CA -0.681 44.417 45.100 -0.005 0.000 0.814 36 G HN 0.261 nan 8.290 nan 0.000 0.495 37 I N 1.273 121.839 120.570 -0.007 0.000 2.586 37 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 37 I C -0.465 175.647 176.117 -0.009 0.000 1.147 37 I CA -0.750 60.545 61.300 -0.008 0.000 1.047 37 I CB 2.375 40.370 38.000 -0.008 0.000 1.244 37 I HN 0.702 nan 8.210 nan 0.000 0.429 38 S N 4.304 119.997 115.700 -0.012 0.000 2.546 38 S HA 0.620 5.090 4.470 -0.000 0.000 0.274 38 S C -0.945 173.644 174.600 -0.018 0.000 1.121 38 S CA -1.076 57.116 58.200 -0.013 0.000 0.887 38 S CB 2.403 65.596 63.200 -0.012 0.000 1.094 38 S HN 0.459 nan 8.310 nan 0.000 0.474 39 K N 1.094 121.483 120.400 -0.018 0.000 2.298 39 K HA 0.553 4.873 4.320 -0.000 0.000 0.280 39 K C -0.006 176.573 176.600 -0.034 0.000 1.032 39 K CA -0.065 56.207 56.287 -0.024 0.000 0.958 39 K CB 0.439 32.928 32.500 -0.018 0.000 0.978 39 K HN 0.756 nan 8.250 nan 0.000 0.472 40 R N 0.974 121.442 120.500 -0.053 0.000 2.795 40 R HA 0.551 4.890 4.340 -0.000 0.000 0.268 40 R C -1.306 174.917 176.300 -0.127 0.000 1.041 40 R CA -1.164 54.887 56.100 -0.082 0.000 0.927 40 R CB 0.685 30.936 30.300 -0.082 0.000 1.235 40 R HN 0.511 nan 8.270 nan 0.000 0.463 41 R N 0.190 120.553 120.500 -0.228 0.000 2.740 41 R HA 0.491 4.831 4.340 -0.000 0.000 0.282 41 R C -0.843 175.157 176.300 -0.500 0.000 0.969 41 R CA -1.085 54.819 56.100 -0.327 0.000 0.918 41 R CB 1.740 31.840 30.300 -0.334 0.000 1.175 41 R HN 0.559 nan 8.270 nan 0.000 0.464 42 Q N 2.004 121.605 119.800 -0.332 0.000 2.290 42 Q HA 0.285 4.625 4.340 -0.000 0.000 0.259 42 Q C -1.123 174.780 176.000 -0.162 0.000 0.941 42 Q CA -0.427 55.230 55.803 -0.244 0.000 0.912 42 Q CB 1.743 30.423 28.738 -0.097 0.000 1.244 42 Q HN 0.547 nan 8.270 nan 0.000 0.441 43 Y N 1.811 122.116 120.300 0.008 0.000 2.361 43 Y HA 0.351 4.901 4.550 -0.000 0.000 0.332 43 Y C -1.773 174.134 175.900 0.012 0.000 1.101 43 Y CA -2.561 55.544 58.100 0.009 0.000 1.137 43 Y CB 1.057 39.522 38.460 0.009 0.000 1.207 43 Y HN 0.459 nan 8.280 nan 0.000 0.463 44 P HA -0.019 nan 4.420 nan 0.000 0.271 44 P C -0.678 176.680 177.300 0.096 0.000 1.216 44 P CA -0.312 62.852 63.100 0.106 0.000 0.776 44 P CB 0.462 32.205 31.700 0.071 0.000 0.881 45 N N 3.507 122.255 118.700 0.080 0.000 2.971 45 N HA 0.066 4.806 4.740 -0.000 0.000 0.294 45 N C -0.243 175.302 175.510 0.058 0.000 1.210 45 N CA -0.402 52.689 53.050 0.069 0.000 1.157 45 N CB -0.251 38.272 38.487 0.061 0.000 1.450 45 N HN 0.254 nan 8.380 nan 0.000 0.527 46 L N -0.580 120.671 121.223 0.048 0.000 2.360 46 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 46 L C -0.399 176.494 176.870 0.038 0.000 1.057 46 L CA -0.645 54.221 54.840 0.043 0.000 0.803 46 L CB 1.311 43.389 42.059 0.033 0.000 1.207 46 L HN 0.299 nan 8.230 nan 0.000 0.445 47 Q N 0.610 120.440 119.800 0.050 0.000 2.605 47 Q HA 0.518 4.857 4.340 -0.000 0.000 0.296 47 Q C -1.316 174.723 176.000 0.064 0.000 1.056 47 Q CA -1.050 54.782 55.803 0.049 0.000 0.778 47 Q CB 2.227 30.996 28.738 0.052 0.000 1.497 47 Q HN 0.481 nan 8.270 nan 0.000 0.443 48 K N 0.400 120.836 120.400 0.061 0.000 2.205 48 K HA 0.446 4.766 4.320 -0.000 0.000 0.279 48 K C -0.918 175.739 176.600 0.094 0.000 1.027 48 K CA -0.165 56.166 56.287 0.074 0.000 0.932 48 K CB 1.048 33.578 32.500 0.050 0.000 1.032 48 K HN 0.268 nan 8.250 nan 0.000 0.466 49 V N 5.109 125.100 119.914 0.129 0.000 2.320 49 V HA 0.287 4.407 4.120 -0.000 0.000 0.268 49 V C -0.218 175.959 176.094 0.138 0.000 1.021 49 V CA -0.836 61.543 62.300 0.132 0.000 0.813 49 V CB 0.678 32.570 31.823 0.114 0.000 1.054 49 V HN 0.672 nan 8.190 nan 0.000 0.444 50 R N 1.989 122.548 120.500 0.098 0.000 2.491 50 R HA 0.608 4.948 4.340 -0.000 0.000 0.283 50 R C -0.548 175.786 176.300 0.057 0.000 1.072 50 R CA -0.082 56.064 56.100 0.077 0.000 1.048 50 R CB 1.625 31.957 30.300 0.052 0.000 0.983 50 R HN 0.421 nan 8.270 nan 0.000 0.450 51 V N 3.017 122.959 119.914 0.046 0.000 3.114 51 V HA 0.254 4.374 4.120 -0.000 0.000 0.308 51 V C 0.692 176.790 176.094 0.006 0.000 1.168 51 V CA -0.858 61.433 62.300 -0.016 0.000 1.015 51 V CB 2.076 33.831 31.823 -0.113 0.000 1.050 51 V HN 0.948 nan 8.190 nan 0.000 0.433 52 R N 2.831 123.327 120.500 -0.006 0.000 2.147 52 R HA 0.256 4.596 4.340 -0.000 0.000 0.209 52 R C 0.078 176.382 176.300 0.008 0.000 1.129 52 R CA 0.854 56.958 56.100 0.007 0.000 0.914 52 R CB -0.647 29.661 30.300 0.013 0.000 0.771 52 R HN 0.868 nan 8.270 nan 0.000 0.474 53 V N 1.856 121.773 119.914 0.004 0.000 3.677 53 V HA -0.145 3.975 4.120 -0.000 0.000 0.479 53 V C 0.690 176.791 176.094 0.012 0.000 0.682 53 V CA 0.893 63.199 62.300 0.010 0.000 1.977 53 V CB -1.919 29.920 31.823 0.027 0.000 2.402 53 V HN 1.226 nan 8.190 nan 0.000 0.501 54 A N 3.774 126.600 122.820 0.010 0.000 5.471 54 A HA -0.084 4.236 4.320 -0.000 0.000 0.292 54 A C 1.707 179.294 177.584 0.006 0.000 2.024 54 A CA 1.711 53.752 52.037 0.008 0.000 0.716 54 A CB -1.628 17.376 19.000 0.007 0.000 1.221 54 A HN 2.548 nan 8.150 nan 0.000 0.364 55 G N -1.488 107.314 108.800 0.004 0.000 3.044 55 G HA2 0.422 4.382 3.960 -0.000 0.000 0.223 55 G HA3 0.422 4.382 3.960 -0.000 0.000 0.223 55 G C 0.454 175.354 174.900 0.000 0.000 1.123 55 G CA 1.021 46.123 45.100 0.002 0.000 0.765 55 G HN 0.722 nan 8.290 nan 0.000 0.546 56 Q N 0.013 119.812 119.800 -0.001 0.000 2.193 56 Q HA 0.302 4.642 4.340 -0.000 0.000 0.246 56 Q C 0.342 176.340 176.000 -0.003 0.000 0.959 56 Q CA -0.521 55.279 55.803 -0.006 0.000 0.904 56 Q CB 1.960 30.689 28.738 -0.014 0.000 1.238 56 Q HN 0.337 nan 8.270 nan 0.000 0.469 57 E N 1.271 121.466 120.200 -0.008 0.000 2.318 57 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 57 E C 0.398 176.996 176.600 -0.003 0.000 0.998 57 E CA -0.254 56.145 56.400 -0.002 0.000 0.859 57 E CB 0.290 29.988 29.700 -0.004 0.000 0.812 57 E HN 0.658 nan 8.360 nan 0.000 0.492 58 I N 3.067 123.618 120.570 -0.033 0.000 2.733 58 I HA -0.249 3.921 4.170 -0.000 0.000 0.127 58 I C -0.356 175.726 176.117 -0.058 0.000 0.882 58 I CA 1.106 62.355 61.300 -0.086 0.000 2.785 58 I CB 0.130 38.082 38.000 -0.080 0.000 0.554 58 I HN 0.129 nan 8.210 nan 0.000 0.352 59 T N 5.351 119.831 114.554 -0.124 0.000 2.918 59 T HA 0.726 5.076 4.350 -0.000 0.000 0.286 59 T C -0.482 174.126 174.700 -0.153 0.000 1.026 59 T CA -0.662 61.438 62.100 0.000 0.000 1.031 59 T CB 1.632 70.510 68.868 0.017 0.000 1.046 59 T HN 0.426 nan 8.240 nan 0.000 0.479 60 F N 0.255 120.188 119.950 -0.029 0.000 2.594 60 F HA 0.706 5.233 4.527 -0.000 0.000 0.335 60 F C 0.949 176.743 175.800 -0.010 0.000 1.058 60 F CA -1.448 56.539 58.000 -0.021 0.000 0.981 60 F CB 1.761 40.748 39.000 -0.022 0.000 1.289 60 F HN 0.268 nan 8.300 nan 0.000 0.490 61 R N 1.946 122.563 120.500 0.195 0.000 2.487 61 R HA 0.527 4.867 4.340 -0.000 0.000 0.288 61 R C -1.825 174.541 176.300 0.110 0.000 1.394 61 R CA -0.228 55.935 56.100 0.106 0.000 1.155 61 R CB 1.374 31.700 30.300 0.043 0.000 1.156 61 R HN 0.579 nan 8.270 nan 0.000 0.553 62 V N 1.507 121.487 119.914 0.111 0.000 3.046 62 V HA 0.758 4.878 4.120 -0.000 0.000 0.316 62 V C -0.602 175.533 176.094 0.070 0.000 1.104 62 V CA -0.784 61.565 62.300 0.082 0.000 1.006 62 V CB 2.187 34.062 31.823 0.086 0.000 1.058 62 V HN 0.740 nan 8.190 nan 0.000 0.440 63 A N 3.061 125.916 122.820 0.059 0.000 2.409 63 A HA 0.631 4.950 4.320 -0.000 0.000 0.262 63 A C 1.399 179.061 177.584 0.129 0.000 1.113 63 A CA 0.393 52.480 52.037 0.083 0.000 0.790 63 A CB 0.647 19.690 19.000 0.071 0.000 1.046 63 A HN 1.880 nan 8.150 nan 0.000 0.496 64 A N 2.452 125.330 122.820 0.097 0.000 1.997 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 64 A C 2.194 179.830 177.584 0.088 0.000 1.172 64 A CA 2.408 54.493 52.037 0.081 0.000 0.645 64 A CB -1.079 17.955 19.000 0.056 0.000 0.813 64 A HN 1.723 nan 8.150 nan 0.000 0.454 65 S N -1.798 113.979 115.700 0.129 0.000 2.584 65 S HA -0.102 4.368 4.470 -0.000 0.000 0.240 65 S C 0.792 175.387 174.600 -0.010 0.000 0.975 65 S CA 1.461 59.719 58.200 0.097 0.000 0.949 65 S CB -0.521 62.779 63.200 0.167 0.000 0.761 65 S HN 0.747 nan 8.310 nan 0.000 0.536 66 H N -1.266 117.811 119.070 0.013 0.000 3.480 66 H HA 0.433 4.989 4.556 -0.000 0.000 0.257 66 H C 1.111 176.444 175.328 0.008 0.000 1.196 66 H CA -0.389 55.663 56.048 0.007 0.000 1.100 66 H CB -0.043 29.723 29.762 0.007 0.000 1.683 66 H HN 0.280 nan 8.280 nan 0.000 0.702 67 I N 1.733 122.365 120.570 0.103 0.000 2.194 67 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 67 I C -0.465 175.727 176.117 0.124 0.000 1.093 67 I CA 1.180 62.542 61.300 0.104 0.000 1.355 67 I CB -1.312 36.741 38.000 0.088 0.000 1.046 67 I HN 0.204 nan 8.210 nan 0.000 0.413 68 P HA -0.209 nan 4.420 nan 0.000 0.216 68 P C 1.481 178.824 177.300 0.072 0.000 1.150 68 P CA 1.573 64.697 63.100 0.041 0.000 0.837 68 P CB -0.019 31.660 31.700 -0.035 0.000 0.786 69 K N 0.280 120.699 120.400 0.031 0.000 2.281 69 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 69 K C 1.905 178.478 176.600 -0.045 0.000 1.046 69 K CA 0.853 57.151 56.287 0.018 0.000 0.938 69 K CB -1.252 31.295 32.500 0.078 0.000 0.737 69 K HN -0.022 nan 8.250 nan 0.000 0.458 70 V N -0.247 119.614 119.914 -0.088 0.000 2.323 70 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 70 V C 1.733 177.635 176.094 -0.321 0.000 1.041 70 V CA 1.625 63.706 62.300 -0.364 0.000 1.025 70 V CB -0.643 30.896 31.823 -0.473 0.000 0.656 70 V HN 0.184 nan 8.190 nan 0.000 0.451 71 Y N 0.361 120.568 120.300 -0.156 0.000 2.200 71 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 71 Y C 2.683 178.539 175.900 -0.074 0.000 1.137 71 Y CA 1.392 59.434 58.100 -0.097 0.000 1.163 71 Y CB -0.428 37.993 38.460 -0.065 0.000 0.988 71 Y HN 0.208 nan 8.280 nan 0.000 0.518 72 E N 0.739 120.989 120.200 0.084 0.000 2.267 72 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 72 E C 1.871 178.470 176.600 -0.002 0.000 0.998 72 E CA 0.960 57.381 56.400 0.034 0.000 0.830 72 E CB -0.234 29.478 29.700 0.020 0.000 0.751 72 E HN 0.513 nan 8.360 nan 0.000 0.491 73 L N -0.319 120.878 121.223 -0.043 0.000 2.102 73 L HA -0.103 4.236 4.340 -0.000 0.000 0.202 73 L C 2.591 179.439 176.870 -0.037 0.000 1.076 73 L CA 0.430 55.243 54.840 -0.045 0.000 0.761 73 L CB -0.213 41.797 42.059 -0.081 0.000 0.921 73 L HN -0.025 nan 8.230 nan 0.000 0.444 74 V N 0.089 119.957 119.914 -0.077 0.000 2.453 74 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 74 V C 2.326 178.412 176.094 -0.013 0.000 1.068 74 V CA 1.876 64.141 62.300 -0.058 0.000 1.070 74 V CB -0.489 31.263 31.823 -0.118 0.000 0.664 74 V HN 0.430 nan 8.190 nan 0.000 0.461 75 E N 1.226 121.427 120.200 0.002 0.000 2.004 75 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 75 E C 2.348 178.955 176.600 0.010 0.000 0.985 75 E CA 1.344 57.753 56.400 0.016 0.000 0.832 75 E CB -0.411 29.304 29.700 0.025 0.000 0.787 75 E HN 0.612 nan 8.360 nan 0.000 0.466 76 R N 0.400 120.905 120.500 0.009 0.000 2.332 76 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 76 R C 1.607 177.913 176.300 0.010 0.000 1.160 76 R CA 1.209 57.315 56.100 0.009 0.000 1.020 76 R CB -0.557 29.748 30.300 0.009 0.000 0.859 76 R HN 0.144 nan 8.270 nan 0.000 0.478 77 A N 1.013 123.839 122.820 0.009 0.000 2.251 77 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 77 A C 1.524 179.115 177.584 0.012 0.000 1.187 77 A CA 0.075 52.120 52.037 0.013 0.000 0.823 77 A CB 0.000 19.011 19.000 0.018 0.000 0.846 77 A HN 0.272 nan 8.150 nan 0.000 0.486 78 K N -0.358 120.048 120.400 0.010 0.000 2.076 78 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 78 K C 1.497 178.103 176.600 0.009 0.000 1.051 78 K CA 0.864 57.157 56.287 0.010 0.000 0.949 78 K CB -0.136 32.371 32.500 0.010 0.000 0.726 78 K HN 0.391 nan 8.250 nan 0.000 0.443 79 G N 1.801 110.606 108.800 0.009 0.000 3.397 79 G HA2 0.101 4.061 3.960 -0.000 0.000 0.248 79 G HA3 0.101 4.061 3.960 -0.000 0.000 0.248 79 G C -0.357 174.548 174.900 0.008 0.000 1.284 79 G CA -0.014 45.091 45.100 0.008 0.000 1.570 79 G HN 0.073 nan 8.290 nan 0.000 0.587 80 L N -0.411 120.818 121.223 0.009 0.000 2.438 80 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 80 L C -0.334 176.541 176.870 0.008 0.000 0.972 80 L CA -1.041 53.804 54.840 0.009 0.000 0.831 80 L CB 2.138 44.204 42.059 0.011 0.000 1.273 80 L HN -0.064 nan 8.230 nan 0.000 0.405 81 K N 5.450 125.854 120.400 0.006 0.000 2.351 81 K HA 0.295 4.615 4.320 -0.000 0.000 0.287 81 K C -1.548 175.055 176.600 0.005 0.000 1.068 81 K CA -0.168 56.122 56.287 0.005 0.000 0.998 81 K CB 0.220 32.722 32.500 0.004 0.000 0.968 81 K HN 0.356 nan 8.250 nan 0.000 0.464 82 L N 4.327 125.554 121.223 0.006 0.000 2.408 82 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 82 L C -0.430 176.442 176.870 0.003 0.000 0.986 82 L CA -0.443 54.400 54.840 0.005 0.000 0.820 82 L CB 1.376 43.440 42.059 0.008 0.000 1.303 82 L HN 0.866 nan 8.230 nan 0.000 0.411 83 E N 0.912 121.112 120.200 0.001 0.000 0.892 83 E HA 0.485 4.835 4.350 -0.000 0.000 0.158 83 E C -0.261 176.337 176.600 -0.003 0.000 2.358 83 E CA -0.525 55.875 56.400 -0.001 0.000 1.382 83 E CB -0.682 29.018 29.700 0.000 0.000 0.918 83 E HN 0.810 nan 8.360 nan 0.000 0.828 84 G N 0.525 109.323 108.800 -0.004 0.000 3.265 84 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.488 84 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.488 84 G C -0.041 174.854 174.900 -0.007 0.000 0.742 84 G CA -0.126 44.971 45.100 -0.005 0.000 0.841 84 G HN 0.779 nan 8.290 nan 0.000 0.457 85 L N 1.454 122.672 121.223 -0.008 0.000 3.381 85 L HA -0.003 4.337 4.340 -0.000 0.000 0.313 85 L C 1.213 178.075 176.870 -0.014 0.000 0.995 85 L CA 1.270 56.104 54.840 -0.011 0.000 1.132 85 L CB -0.756 41.297 42.059 -0.010 0.000 1.649 85 L HN 1.081 nan 8.230 nan 0.000 0.395 86 S N 0.590 116.280 115.700 -0.016 0.000 2.612 86 S HA 0.232 4.701 4.470 -0.000 0.000 0.203 86 S C -1.408 173.175 174.600 -0.029 0.000 0.965 86 S CA -0.770 57.417 58.200 -0.021 0.000 1.157 86 S CB 0.853 64.042 63.200 -0.017 0.000 1.526 86 S HN 0.339 nan 8.310 nan 0.000 0.423 87 P HA -0.255 nan 4.420 nan 0.000 0.216 87 P C 1.520 178.779 177.300 -0.067 0.000 1.157 87 P CA 1.396 64.469 63.100 -0.046 0.000 0.880 87 P CB 0.155 31.828 31.700 -0.046 0.000 0.791 88 K N 0.964 121.326 120.400 -0.064 0.000 1.973 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 88 K C 2.043 178.604 176.600 -0.065 0.000 1.047 88 K CA 1.825 58.067 56.287 -0.075 0.000 0.937 88 K CB -0.766 31.699 32.500 -0.059 0.000 0.721 88 K HN 0.070 nan 8.250 nan 0.000 0.440 89 E N 0.686 120.859 120.200 -0.044 0.000 2.333 89 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 89 E C 1.931 178.514 176.600 -0.027 0.000 1.010 89 E CA 0.748 57.129 56.400 -0.032 0.000 0.841 89 E CB 0.007 29.694 29.700 -0.022 0.000 0.757 89 E HN 0.280 nan 8.360 nan 0.000 0.508 90 I N 1.041 121.591 120.570 -0.034 0.000 2.188 90 I HA -0.212 3.958 4.170 -0.000 0.000 0.237 90 I C 2.402 178.507 176.117 -0.020 0.000 1.073 90 I CA 1.205 62.493 61.300 -0.021 0.000 1.359 90 I CB -0.935 37.054 38.000 -0.019 0.000 1.083 90 I HN 0.082 nan 8.210 nan 0.000 0.412 91 K N 1.592 121.950 120.400 -0.070 0.000 2.015 91 K HA -0.328 3.992 4.320 -0.000 0.000 0.216 91 K C 2.155 178.733 176.600 -0.036 0.000 1.052 91 K CA 2.667 58.892 56.287 -0.103 0.000 0.937 91 K CB -0.211 32.089 32.500 -0.332 0.000 0.719 91 K HN -0.007 nan 8.250 nan 0.000 0.446 92 K N 1.177 121.542 120.400 -0.058 0.000 2.023 92 K HA -0.240 4.080 4.320 -0.000 0.000 0.227 92 K C 1.876 178.475 176.600 -0.001 0.000 1.054 92 K CA 2.520 58.789 56.287 -0.030 0.000 0.977 92 K CB -0.610 31.870 32.500 -0.034 0.000 0.733 92 K HN 0.269 nan 8.250 nan 0.000 0.451 93 E N 0.030 120.230 120.200 0.000 0.000 2.401 93 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 93 E C 1.542 178.160 176.600 0.029 0.000 1.023 93 E CA 0.567 56.974 56.400 0.012 0.000 0.859 93 E CB -0.171 29.533 29.700 0.007 0.000 0.780 93 E HN 0.375 nan 8.360 nan 0.000 0.523 94 L N 0.596 121.849 121.223 0.050 0.000 2.737 94 L HA -0.070 4.270 4.340 -0.000 0.000 0.246 94 L C 0.894 177.813 176.870 0.080 0.000 1.153 94 L CA 0.237 55.126 54.840 0.082 0.000 0.920 94 L CB -0.141 42.015 42.059 0.162 0.000 1.090 94 L HN 0.080 nan 8.230 nan 0.000 0.430 95 L N -1.474 119.782 121.223 0.055 0.000 4.937 95 L HA -0.318 4.022 4.340 -0.000 0.000 0.422 95 L C -0.001 176.906 176.870 0.062 0.000 1.059 95 L CA 1.962 56.831 54.840 0.047 0.000 1.111 95 L CB -1.838 40.246 42.059 0.041 0.000 2.033 95 L HN 0.346 nan 8.230 nan 0.000 0.708 96 K N 0.000 120.452 120.400 0.087 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543