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 2a1b_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 I N 1.089 121.676 120.570 0.028 0.000 3.275 3 I HA 0.294 4.464 4.170 0.000 0.000 0.345 3 I C 0.912 177.041 176.117 0.021 0.000 1.202 3 I CA 0.290 61.607 61.300 0.028 0.000 1.483 3 I CB -0.579 37.449 38.000 0.047 0.000 1.293 3 I HN 0.604 nan 8.210 nan 0.000 0.508 4 A N 5.475 128.303 122.820 0.013 0.000 2.630 4 A HA 0.129 4.449 4.320 0.000 0.000 0.231 4 A C 0.146 177.736 177.584 0.010 0.000 1.023 4 A CA 0.578 52.619 52.037 0.007 0.000 0.773 4 A CB 0.058 19.058 19.000 -0.000 0.000 0.923 4 A HN 1.238 nan 8.150 nan 0.000 0.497 5 V N 3.032 122.950 119.914 0.007 0.000 2.448 5 V HA 0.741 4.861 4.120 0.000 0.000 0.295 5 V C 0.450 176.552 176.094 0.012 0.000 1.025 5 V CA 0.416 62.723 62.300 0.011 0.000 0.859 5 V CB 1.494 33.324 31.823 0.011 0.000 0.988 5 V HN 1.519 nan 8.190 nan 0.000 0.431 6 G N 7.670 116.479 108.800 0.015 0.000 2.544 6 G HA2 0.705 4.665 3.960 0.000 0.000 0.313 6 G HA3 0.705 4.665 3.960 0.000 0.000 0.313 6 G C -0.816 174.102 174.900 0.029 0.000 1.316 6 G CA -0.731 44.377 45.100 0.014 0.000 0.944 6 G HN 1.071 nan 8.290 nan 0.000 0.489 7 M N 2.000 121.624 119.600 0.040 0.000 2.593 7 M HA 0.813 5.293 4.480 0.000 0.000 0.290 7 M C -1.730 174.600 176.300 0.050 0.000 1.244 7 M CA -1.212 54.116 55.300 0.048 0.000 0.857 7 M CB 2.932 35.565 32.600 0.054 0.000 1.738 7 M HN 0.452 nan 8.290 nan 0.000 0.461 8 I N 1.120 121.717 120.570 0.046 0.000 2.610 8 I HA 0.447 4.617 4.170 0.000 0.000 0.289 8 I C -1.367 174.776 176.117 0.043 0.000 1.163 8 I CA -0.105 61.219 61.300 0.040 0.000 1.044 8 I CB 2.349 40.364 38.000 0.025 0.000 1.251 8 I HN 1.066 nan 8.210 nan 0.000 0.424 9 E N 4.735 124.961 120.200 0.042 0.000 2.280 9 E HA 0.606 4.956 4.350 0.000 0.000 0.264 9 E C -1.144 175.479 176.600 0.037 0.000 1.064 9 E CA -0.245 56.182 56.400 0.045 0.000 0.900 9 E CB 1.687 31.410 29.700 0.039 0.000 1.123 9 E HN 0.651 nan 8.360 nan 0.000 0.418 10 T N 1.074 115.654 114.554 0.044 0.000 2.893 10 T HA 0.299 4.649 4.350 0.000 0.000 0.337 10 T C -1.691 173.037 174.700 0.047 0.000 1.587 10 T CA -0.686 61.434 62.100 0.034 0.000 1.066 10 T CB 1.041 69.920 68.868 0.018 0.000 1.414 10 T HN 0.458 nan 8.240 nan 0.000 0.488 11 R N 1.473 121.996 120.500 0.039 0.000 2.207 11 R HA 0.621 4.962 4.340 0.000 0.000 0.334 11 R C 0.207 176.538 176.300 0.052 0.000 1.013 11 R CA 1.056 57.184 56.100 0.046 0.000 0.858 11 R CB 0.549 30.869 30.300 0.033 0.000 1.094 11 R HN 1.154 nan 8.270 nan 0.000 0.457 12 G N 2.909 111.757 108.800 0.080 0.000 2.697 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 12 G C -0.516 174.465 174.900 0.135 0.000 1.179 12 G CA -0.430 44.730 45.100 0.100 0.000 0.765 12 G HN 0.552 nan 8.290 nan 0.000 0.649 13 F N 2.591 122.548 119.950 0.013 0.000 2.317 13 F HA 0.252 4.779 4.527 0.000 0.000 0.293 13 F C 0.040 175.820 175.800 -0.035 0.000 1.085 13 F CA 1.343 59.338 58.000 -0.009 0.000 1.390 13 F CB -0.277 38.716 39.000 -0.013 0.000 1.077 13 F HN 0.353 nan 8.300 nan 0.000 0.517 14 P HA -0.099 nan 4.420 nan 0.000 0.220 14 P C 1.234 178.422 177.300 -0.187 0.000 1.148 14 P CA 1.978 64.984 63.100 -0.156 0.000 0.803 14 P CB -0.180 31.513 31.700 -0.012 0.000 0.782 15 A N -1.030 121.714 122.820 -0.126 0.000 2.072 15 A HA -0.021 4.299 4.320 0.000 0.000 0.216 15 A C 2.211 179.715 177.584 -0.133 0.000 1.156 15 A CA 0.810 52.787 52.037 -0.100 0.000 0.701 15 A CB -1.322 17.651 19.000 -0.044 0.000 0.816 15 A HN 0.108 nan 8.150 nan 0.000 0.458 16 V N -0.418 119.379 119.914 -0.196 0.000 2.719 16 V HA -0.111 4.009 4.120 0.000 0.000 0.252 16 V C 2.330 178.251 176.094 -0.288 0.000 1.065 16 V CA 1.765 63.950 62.300 -0.191 0.000 1.086 16 V CB 0.023 31.756 31.823 -0.149 0.000 0.700 16 V HN 0.330 nan 8.190 nan 0.000 0.467 17 V N 0.133 119.768 119.914 -0.465 0.000 2.323 17 V HA -0.145 3.975 4.120 0.000 0.000 0.244 17 V C 2.521 178.480 176.094 -0.225 0.000 1.041 17 V CA 2.053 64.097 62.300 -0.427 0.000 1.025 17 V CB -0.621 30.871 31.823 -0.552 0.000 0.656 17 V HN 0.636 nan 8.190 nan 0.000 0.451 18 E N 1.130 121.219 120.200 -0.185 0.000 2.204 18 E HA -0.145 4.205 4.350 0.000 0.000 0.195 18 E C 2.007 178.556 176.600 -0.084 0.000 0.990 18 E CA 1.560 57.893 56.400 -0.112 0.000 0.821 18 E CB -0.374 29.272 29.700 -0.090 0.000 0.750 18 E HN 0.512 nan 8.360 nan 0.000 0.477 19 A N 0.529 123.295 122.820 -0.089 0.000 1.929 19 A HA 0.127 4.447 4.320 0.000 0.000 0.216 19 A C 2.403 179.957 177.584 -0.049 0.000 1.176 19 A CA 1.628 53.631 52.037 -0.057 0.000 0.628 19 A CB -0.777 18.195 19.000 -0.047 0.000 0.816 19 A HN 0.362 nan 8.150 nan 0.000 0.444 20 A N -0.218 122.561 122.820 -0.069 0.000 1.929 20 A HA -0.125 4.195 4.320 0.000 0.000 0.216 20 A C 1.803 179.362 177.584 -0.042 0.000 1.176 20 A CA 1.935 53.943 52.037 -0.049 0.000 0.628 20 A CB -0.582 18.377 19.000 -0.068 0.000 0.816 20 A HN 0.479 nan 8.150 nan 0.000 0.444 21 D N -0.594 119.772 120.400 -0.057 0.000 2.178 21 D HA -0.068 4.572 4.640 0.000 0.000 0.202 21 D C 2.110 178.393 176.300 -0.029 0.000 0.974 21 D CA 1.475 55.449 54.000 -0.043 0.000 0.841 21 D CB 0.109 40.878 40.800 -0.051 0.000 0.953 21 D HN 0.371 nan 8.370 nan 0.000 0.478 22 S N -0.608 115.074 115.700 -0.030 0.000 2.329 22 S HA -0.113 4.357 4.470 0.000 0.000 0.215 22 S C 2.048 176.640 174.600 -0.013 0.000 1.031 22 S CA 0.980 59.168 58.200 -0.021 0.000 0.985 22 S CB -0.291 62.896 63.200 -0.022 0.000 0.917 22 S HN 0.289 nan 8.310 nan 0.000 0.441 23 M N 0.970 120.564 119.600 -0.011 0.000 2.103 23 M HA -0.140 4.340 4.480 0.000 0.000 0.255 23 M C 2.235 178.536 176.300 0.002 0.000 1.074 23 M CA 1.383 56.681 55.300 -0.003 0.000 1.090 23 M CB -0.806 31.795 32.600 0.002 0.000 1.325 23 M HN 0.208 nan 8.290 nan 0.000 0.403 24 V N 0.144 120.059 119.914 0.002 0.000 2.913 24 V HA -0.209 3.911 4.120 0.000 0.000 0.260 24 V C 1.997 178.092 176.094 0.002 0.000 1.098 24 V CA 1.788 64.091 62.300 0.006 0.000 1.121 24 V CB -0.411 31.416 31.823 0.007 0.000 0.714 24 V HN 0.441 nan 8.190 nan 0.000 0.487 25 K N -0.294 120.105 120.400 -0.003 0.000 2.214 25 K HA 0.244 4.564 4.320 0.000 0.000 0.201 25 K C 2.129 178.728 176.600 -0.003 0.000 1.049 25 K CA 0.932 57.217 56.287 -0.004 0.000 0.978 25 K CB -0.208 32.288 32.500 -0.008 0.000 0.842 25 K HN 0.397 nan 8.250 nan 0.000 0.474 26 A N 1.359 124.177 122.820 -0.004 0.000 2.178 26 A HA 0.128 4.448 4.320 0.000 0.000 0.218 26 A C 0.860 178.443 177.584 -0.001 0.000 1.157 26 A CA 1.379 53.414 52.037 -0.004 0.000 0.689 26 A CB -0.189 18.808 19.000 -0.005 0.000 0.787 26 A HN 0.325 nan 8.150 nan 0.000 0.465 27 A N -1.738 121.082 122.820 0.001 0.000 2.515 27 A HA 0.662 4.982 4.320 0.000 0.000 0.299 27 A C -0.542 177.045 177.584 0.006 0.000 1.179 27 A CA -0.753 51.286 52.037 0.003 0.000 0.656 27 A CB 0.434 19.436 19.000 0.003 0.000 1.306 27 A HN 0.003 nan 8.150 nan 0.000 0.459 28 R N 0.949 121.454 120.500 0.008 0.000 4.496 28 R HA 0.308 4.648 4.340 0.000 0.000 0.211 28 R C -0.287 176.025 176.300 0.019 0.000 1.738 28 R CA 0.272 56.379 56.100 0.011 0.000 1.528 28 R CB -0.767 29.539 30.300 0.010 0.000 1.414 28 R HN 0.741 nan 8.270 nan 0.000 0.812 29 V N -2.207 117.720 119.914 0.021 0.000 2.715 29 V HA 0.562 4.682 4.120 0.000 0.000 0.310 29 V C 0.151 176.270 176.094 0.042 0.000 1.054 29 V CA -0.736 61.583 62.300 0.033 0.000 0.928 29 V CB 2.264 34.104 31.823 0.027 0.000 1.007 29 V HN 0.099 nan 8.190 nan 0.000 0.437 30 T N 5.864 120.457 114.554 0.065 0.000 2.743 30 T HA 0.468 4.818 4.350 0.000 0.000 0.292 30 T C -0.304 174.452 174.700 0.093 0.000 0.972 30 T CA -0.100 62.048 62.100 0.080 0.000 0.967 30 T CB 0.919 69.856 68.868 0.116 0.000 0.926 30 T HN 0.841 nan 8.240 nan 0.000 0.459 31 L N 6.913 128.181 121.223 0.075 0.000 2.530 31 L HA 0.177 4.517 4.340 0.000 0.000 0.273 31 L C 1.298 178.234 176.870 0.110 0.000 1.141 31 L CA 0.324 55.211 54.840 0.078 0.000 0.905 31 L CB 0.097 42.191 42.059 0.058 0.000 1.202 31 L HN 0.569 nan 8.230 nan 0.000 0.473 32 V N 2.898 122.880 119.914 0.114 0.000 2.725 32 V HA 0.644 4.764 4.120 0.000 0.000 0.247 32 V C 0.907 177.071 176.094 0.117 0.000 1.058 32 V CA 0.921 63.299 62.300 0.130 0.000 1.080 32 V CB -0.811 31.051 31.823 0.065 0.000 0.713 32 V HN 1.015 nan 8.190 nan 0.000 0.465 33 G N -0.544 108.326 108.800 0.117 0.000 2.316 33 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 33 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 33 G C -1.862 173.158 174.900 0.200 0.000 1.399 33 G CA -0.290 44.900 45.100 0.150 0.000 0.833 33 G HN 1.048 nan 8.290 nan 0.000 0.565 34 Y N -0.082 120.254 120.300 0.060 0.000 2.391 34 Y HA 0.845 5.395 4.550 0.000 0.000 0.341 34 Y C -0.628 175.310 175.900 0.064 0.000 0.965 34 Y CA -1.259 56.882 58.100 0.068 0.000 1.067 34 Y CB 2.507 41.029 38.460 0.103 0.000 1.199 34 Y HN 0.594 nan 8.280 nan 0.000 0.450 35 E N 3.670 123.826 120.200 -0.074 0.000 2.179 35 E HA 0.417 4.767 4.350 0.000 0.000 0.275 35 E C -1.631 174.891 176.600 -0.129 0.000 0.945 35 E CA -0.837 55.461 56.400 -0.171 0.000 0.792 35 E CB 1.277 30.941 29.700 -0.061 0.000 1.125 35 E HN 0.689 nan 8.360 nan 0.000 0.397 36 K N 4.547 124.837 120.400 -0.183 0.000 2.293 36 K HA 0.318 4.638 4.320 0.000 0.000 0.267 36 K C 0.030 176.604 176.600 -0.043 0.000 1.010 36 K CA -0.320 55.921 56.287 -0.076 0.000 0.875 36 K CB 1.072 33.509 32.500 -0.104 0.000 1.106 36 K HN 0.450 nan 8.250 nan 0.000 0.450 37 I N 1.506 122.072 120.570 -0.007 0.000 3.783 37 I HA 0.134 4.304 4.170 0.000 0.000 0.310 37 I C 0.788 176.903 176.117 -0.002 0.000 1.274 37 I CA -0.040 61.255 61.300 -0.008 0.000 1.294 37 I CB -0.145 37.855 38.000 0.000 0.000 1.051 37 I HN 0.850 nan 8.210 nan 0.000 0.435 38 G N 0.628 109.432 108.800 0.007 0.000 2.719 38 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 38 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 38 G C 0.216 175.126 174.900 0.016 0.000 1.201 38 G CA -0.331 44.775 45.100 0.009 0.000 0.768 38 G HN 0.735 nan 8.290 nan 0.000 0.629 39 S N -0.485 115.226 115.700 0.019 0.000 4.035 39 S HA 0.273 4.743 4.470 0.000 0.000 0.339 39 S C 2.630 177.248 174.600 0.031 0.000 1.040 39 S CA 1.338 59.551 58.200 0.020 0.000 0.972 39 S CB -1.329 61.880 63.200 0.014 0.000 0.855 39 S HN 3.251 nan 8.310 nan 0.000 0.496 40 G N 0.733 109.558 108.800 0.042 0.000 2.205 40 G HA2 -0.340 3.620 3.960 0.000 0.000 0.269 40 G HA3 -0.340 3.620 3.960 0.000 0.000 0.269 40 G C -0.063 174.879 174.900 0.071 0.000 0.977 40 G CA 0.849 45.983 45.100 0.058 0.000 0.652 40 G HN 0.978 nan 8.290 nan 0.000 0.539 41 R N -0.198 120.340 120.500 0.062 0.000 2.254 41 R HA 0.583 4.923 4.340 0.000 0.000 0.318 41 R C -0.153 176.202 176.300 0.092 0.000 1.031 41 R CA -0.027 56.112 56.100 0.065 0.000 0.905 41 R CB 2.020 32.344 30.300 0.041 0.000 1.050 41 R HN 0.697 nan 8.270 nan 0.000 0.456 42 V N -1.021 118.963 119.914 0.117 0.000 2.711 42 V HA 0.464 4.584 4.120 0.000 0.000 0.304 42 V C -0.418 175.766 176.094 0.150 0.000 1.097 42 V CA -0.828 61.577 62.300 0.174 0.000 0.906 42 V CB 1.963 33.981 31.823 0.326 0.000 1.015 42 V HN 0.691 nan 8.190 nan 0.000 0.427 43 T N 3.372 118.007 114.554 0.135 0.000 2.929 43 T HA 0.754 5.104 4.350 0.000 0.000 0.284 43 T C -0.380 174.410 174.700 0.149 0.000 1.014 43 T CA -0.573 61.591 62.100 0.107 0.000 1.051 43 T CB 2.009 70.917 68.868 0.066 0.000 1.028 43 T HN 0.765 nan 8.240 nan 0.000 0.485 44 V N 2.775 122.752 119.914 0.105 0.000 2.531 44 V HA 0.520 4.640 4.120 0.000 0.000 0.301 44 V C -0.616 175.523 176.094 0.075 0.000 1.034 44 V CA -0.783 61.581 62.300 0.106 0.000 0.865 44 V CB 1.470 33.327 31.823 0.058 0.000 0.995 44 V HN 0.722 nan 8.190 nan 0.000 0.424 45 I N 5.926 126.543 120.570 0.079 0.000 2.433 45 I HA 0.741 4.911 4.170 0.000 0.000 0.292 45 I C -0.280 175.870 176.117 0.055 0.000 1.001 45 I CA -0.944 60.391 61.300 0.057 0.000 1.119 45 I CB 1.914 39.941 38.000 0.046 0.000 1.289 45 I HN 0.469 nan 8.210 nan 0.000 0.438 46 V N 2.913 122.853 119.914 0.044 0.000 3.126 46 V HA 0.782 4.902 4.120 0.000 0.000 0.314 46 V C -0.692 175.428 176.094 0.045 0.000 1.138 46 V CA -0.784 61.545 62.300 0.049 0.000 1.034 46 V CB 2.340 34.186 31.823 0.039 0.000 1.075 46 V HN 0.694 nan 8.190 nan 0.000 0.442 47 R N 0.360 120.897 120.500 0.061 0.000 2.673 47 R HA 0.923 5.263 4.340 0.000 0.000 0.281 47 R C -0.027 176.310 176.300 0.063 0.000 0.991 47 R CA 0.073 56.210 56.100 0.061 0.000 0.896 47 R CB 1.577 31.930 30.300 0.088 0.000 1.201 47 R HN 1.583 nan 8.270 nan 0.000 0.457 48 G N 0.996 109.825 108.800 0.048 0.000 2.336 48 G HA2 0.152 4.112 3.960 0.000 0.000 0.286 48 G HA3 0.152 4.112 3.960 0.000 0.000 0.286 48 G C -1.413 173.503 174.900 0.027 0.000 1.269 48 G CA -0.836 44.288 45.100 0.040 0.000 0.873 48 G HN 0.385 nan 8.290 nan 0.000 0.494 49 D N -1.169 119.243 120.400 0.020 0.000 2.349 49 D HA 0.309 4.949 4.640 0.000 0.000 0.239 49 D C 1.697 178.000 176.300 0.006 0.000 1.315 49 D CA 0.434 54.441 54.000 0.012 0.000 0.937 49 D CB 1.495 42.300 40.800 0.008 0.000 1.133 49 D HN 0.479 nan 8.370 nan 0.000 0.489 50 V N 0.618 120.533 119.914 0.000 0.000 2.323 50 V HA -0.199 3.921 4.120 0.000 0.000 0.244 50 V C 1.796 177.884 176.094 -0.010 0.000 1.041 50 V CA 2.470 64.765 62.300 -0.008 0.000 1.025 50 V CB -0.582 31.235 31.823 -0.011 0.000 0.656 50 V HN 0.660 nan 8.190 nan 0.000 0.451 51 S N -0.197 115.498 115.700 -0.007 0.000 2.481 51 S HA 0.088 4.558 4.470 0.000 0.000 0.231 51 S C 1.945 176.542 174.600 -0.005 0.000 0.996 51 S CA 0.925 59.120 58.200 -0.007 0.000 0.942 51 S CB -0.397 62.799 63.200 -0.006 0.000 0.768 51 S HN 0.732 nan 8.310 nan 0.000 0.520 52 G N 1.529 110.329 108.800 -0.001 0.000 2.395 52 G HA2 -0.025 3.935 3.960 0.000 0.000 0.214 52 G HA3 -0.025 3.935 3.960 0.000 0.000 0.214 52 G C 1.336 176.237 174.900 0.002 0.000 1.177 52 G CA 0.660 45.761 45.100 0.002 0.000 0.794 52 G HN 0.432 nan 8.290 nan 0.000 0.532 53 V N 0.456 120.371 119.914 0.002 0.000 2.720 53 V HA -0.181 3.939 4.120 0.000 0.000 0.256 53 V C 2.726 178.815 176.094 -0.009 0.000 1.082 53 V CA 1.928 64.228 62.300 0.000 0.000 1.101 53 V CB -0.225 31.598 31.823 0.000 0.000 0.693 53 V HN 0.386 nan 8.190 nan 0.000 0.479 54 Q N -0.335 119.457 119.800 -0.013 0.000 1.961 54 Q HA -0.051 4.289 4.340 0.000 0.000 0.197 54 Q C 2.462 178.454 176.000 -0.013 0.000 0.977 54 Q CA 1.522 57.314 55.803 -0.019 0.000 0.830 54 Q CB -0.482 28.244 28.738 -0.020 0.000 0.896 54 Q HN 0.569 nan 8.270 nan 0.000 0.437 55 A N 0.652 123.466 122.820 -0.009 0.000 2.023 55 A HA -0.314 4.006 4.320 0.000 0.000 0.223 55 A C 2.133 179.713 177.584 -0.006 0.000 1.180 55 A CA 2.463 54.496 52.037 -0.007 0.000 0.659 55 A CB -0.921 18.076 19.000 -0.005 0.000 0.817 55 A HN 0.550 nan 8.150 nan 0.000 0.466 56 S N -1.399 114.298 115.700 -0.004 0.000 2.421 56 S HA 0.004 4.474 4.470 0.000 0.000 0.224 56 S C 1.634 176.232 174.600 -0.004 0.000 1.035 56 S CA 0.975 59.174 58.200 -0.003 0.000 0.953 56 S CB -0.611 62.590 63.200 0.002 0.000 0.810 56 S HN 0.260 nan 8.310 nan 0.000 0.497 57 V N 2.362 122.273 119.914 -0.005 0.000 2.626 57 V HA -0.098 4.022 4.120 0.000 0.000 0.252 57 V C 2.638 178.728 176.094 -0.006 0.000 1.067 57 V CA 1.714 64.011 62.300 -0.004 0.000 1.081 57 V CB -0.983 30.835 31.823 -0.008 0.000 0.686 57 V HN 0.511 nan 8.190 nan 0.000 0.468 58 S N 0.678 116.373 115.700 -0.008 0.000 2.355 58 S HA -0.145 4.325 4.470 0.000 0.000 0.210 58 S C 2.318 176.914 174.600 -0.007 0.000 1.035 58 S CA 1.377 59.572 58.200 -0.008 0.000 1.011 58 S CB -0.775 62.420 63.200 -0.009 0.000 1.000 58 S HN 0.617 nan 8.310 nan 0.000 0.423 59 A N 1.775 124.590 122.820 -0.008 0.000 1.881 59 A HA -0.158 4.162 4.320 0.000 0.000 0.219 59 A C 2.380 179.957 177.584 -0.011 0.000 1.215 59 A CA 2.380 54.411 52.037 -0.009 0.000 0.648 59 A CB -1.880 17.114 19.000 -0.009 0.000 0.832 59 A HN 0.594 nan 8.150 nan 0.000 0.455 60 G N -0.108 108.686 108.800 -0.011 0.000 2.624 60 G HA2 -0.349 3.611 3.960 0.000 0.000 0.221 60 G HA3 -0.349 3.611 3.960 0.000 0.000 0.221 60 G C 1.511 176.403 174.900 -0.014 0.000 1.169 60 G CA 1.481 46.572 45.100 -0.014 0.000 0.771 60 G HN 0.572 nan 8.290 nan 0.000 0.598 61 I N 0.160 120.725 120.570 -0.008 0.000 2.226 61 I HA -0.142 4.028 4.170 0.000 0.000 0.245 61 I C 2.752 178.865 176.117 -0.008 0.000 1.100 61 I CA 1.324 62.620 61.300 -0.006 0.000 1.374 61 I CB -0.314 37.685 38.000 -0.001 0.000 1.057 61 I HN 0.269 nan 8.210 nan 0.000 0.413 62 E N 0.823 121.018 120.200 -0.008 0.000 2.072 62 E HA -0.187 4.163 4.350 0.000 0.000 0.191 62 E C 2.355 178.948 176.600 -0.012 0.000 0.985 62 E CA 1.217 57.612 56.400 -0.009 0.000 0.801 62 E CB -0.049 29.646 29.700 -0.008 0.000 0.750 62 E HN 0.504 nan 8.360 nan 0.000 0.452 63 A N 1.212 124.023 122.820 -0.016 0.000 1.930 63 A HA -0.051 4.269 4.320 0.000 0.000 0.217 63 A C 2.321 179.889 177.584 -0.026 0.000 1.175 63 A CA 1.492 53.516 52.037 -0.021 0.000 0.627 63 A CB -0.444 18.542 19.000 -0.024 0.000 0.815 63 A HN 0.301 nan 8.150 nan 0.000 0.443 64 A N 0.499 123.304 122.820 -0.026 0.000 1.858 64 A HA -0.205 4.115 4.320 0.000 0.000 0.216 64 A C 1.945 179.516 177.584 -0.022 0.000 1.190 64 A CA 1.707 53.726 52.037 -0.030 0.000 0.617 64 A CB -0.679 18.305 19.000 -0.026 0.000 0.827 64 A HN 0.531 nan 8.150 nan 0.000 0.443 65 N N -0.352 118.339 118.700 -0.014 0.000 2.205 65 N HA -0.120 4.620 4.740 0.000 0.000 0.186 65 N C 1.681 177.186 175.510 -0.009 0.000 1.015 65 N CA 0.949 53.993 53.050 -0.009 0.000 0.862 65 N CB -0.354 38.130 38.487 -0.005 0.000 0.986 65 N HN 0.467 nan 8.380 nan 0.000 0.429 66 R N 0.612 121.105 120.500 -0.012 0.000 2.280 66 R HA 0.066 4.406 4.340 0.000 0.000 0.207 66 R C 0.163 176.456 176.300 -0.013 0.000 1.043 66 R CA -0.011 56.082 56.100 -0.011 0.000 1.006 66 R CB 0.154 30.447 30.300 -0.012 0.000 0.885 66 R HN -0.019 nan 8.270 nan 0.000 0.467 67 V N 2.500 122.404 119.914 -0.017 0.000 2.843 67 V HA -0.067 4.053 4.120 0.000 0.000 0.305 67 V C 0.840 176.927 176.094 -0.011 0.000 1.065 67 V CA -0.101 62.188 62.300 -0.019 0.000 1.116 67 V CB 0.892 32.697 31.823 -0.029 0.000 0.968 67 V HN 0.315 nan 8.190 nan 0.000 0.487 68 N N 3.820 122.515 118.700 -0.009 0.000 3.063 68 N HA 0.092 4.832 4.740 0.000 0.000 0.327 68 N C 0.947 176.457 175.510 0.001 0.000 1.225 68 N CA 0.941 53.990 53.050 -0.003 0.000 1.184 68 N CB 0.304 38.791 38.487 -0.001 0.000 1.438 68 N HN 1.063 nan 8.380 nan 0.000 0.555 69 G N -0.991 107.810 108.800 0.000 0.000 2.507 69 G HA2 -0.144 3.816 3.960 0.000 0.000 0.205 69 G HA3 -0.144 3.816 3.960 0.000 0.000 0.205 69 G C 0.389 175.291 174.900 0.003 0.000 0.996 69 G CA -0.399 44.704 45.100 0.005 0.000 0.776 69 G HN 0.543 nan 8.290 nan 0.000 0.532 70 G N 0.313 109.110 108.800 -0.004 0.000 2.299 70 G HA2 0.433 4.393 3.960 0.000 0.000 0.256 70 G HA3 0.433 4.393 3.960 0.000 0.000 0.256 70 G C -0.255 174.645 174.900 -0.001 0.000 1.259 70 G CA 0.205 45.300 45.100 -0.007 0.000 0.943 70 G HN 0.087 nan 8.290 nan 0.000 0.479 71 E N 2.638 122.840 120.200 0.003 0.000 2.873 71 E HA 0.154 4.504 4.350 0.000 0.000 0.232 71 E C -0.104 176.502 176.600 0.010 0.000 1.123 71 E CA -0.568 55.837 56.400 0.008 0.000 0.809 71 E CB 1.331 31.039 29.700 0.013 0.000 1.366 71 E HN 0.238 nan 8.360 nan 0.000 0.400 72 V N 5.348 125.267 119.914 0.007 0.000 2.452 72 V HA -0.077 4.043 4.120 0.000 0.000 0.286 72 V C 1.878 177.982 176.094 0.015 0.000 0.995 72 V CA 0.693 62.999 62.300 0.011 0.000 1.116 72 V CB -0.014 31.814 31.823 0.008 0.000 0.954 72 V HN 0.605 nan 8.190 nan 0.000 0.473 73 L N 3.820 125.055 121.223 0.020 0.000 2.071 73 L HA 0.104 4.444 4.340 0.000 0.000 0.201 73 L C 1.176 178.058 176.870 0.021 0.000 1.076 73 L CA 1.074 55.926 54.840 0.020 0.000 0.755 73 L CB -0.027 42.046 42.059 0.023 0.000 0.915 73 L HN 0.825 nan 8.230 nan 0.000 0.445 74 S N -2.248 113.467 115.700 0.026 0.000 2.661 74 S HA 0.703 5.173 4.470 0.000 0.000 0.285 74 S C -0.556 174.071 174.600 0.045 0.000 1.138 74 S CA -0.618 57.600 58.200 0.031 0.000 0.855 74 S CB 2.646 65.859 63.200 0.022 0.000 1.136 74 S HN -0.000 nan 8.310 nan 0.000 0.484 75 T N 0.796 115.391 114.554 0.069 0.000 3.097 75 T HA 0.683 5.033 4.350 0.000 0.000 0.332 75 T C -1.849 172.953 174.700 0.169 0.000 1.269 75 T CA -0.323 61.828 62.100 0.086 0.000 1.076 75 T CB 1.377 70.276 68.868 0.051 0.000 1.209 75 T HN 0.883 nan 8.240 nan 0.000 0.474 76 H N 0.766 119.839 119.070 0.004 0.000 2.967 76 H HA 0.782 5.338 4.556 0.000 0.000 0.318 76 H C -1.702 173.628 175.328 0.003 0.000 1.375 76 H CA -0.582 55.467 56.048 0.002 0.000 1.132 76 H CB 1.085 30.848 29.762 0.000 0.000 1.848 76 H HN 0.553 nan 8.280 nan 0.000 0.524 77 I N 2.834 123.190 120.570 -0.358 0.000 2.702 77 I HA 0.211 4.381 4.170 0.000 0.000 0.287 77 I C -1.266 174.742 176.117 -0.183 0.000 1.342 77 I CA -0.540 60.657 61.300 -0.172 0.000 1.063 77 I CB 1.620 39.535 38.000 -0.142 0.000 1.331 77 I HN 0.260 nan 8.210 nan 0.000 0.427 78 I N 4.099 124.655 120.570 -0.024 0.000 2.392 78 I HA 0.479 4.649 4.170 0.000 0.000 0.295 78 I C 1.158 177.269 176.117 -0.011 0.000 0.985 78 I CA 0.132 61.435 61.300 0.005 0.000 1.221 78 I CB 1.827 39.863 38.000 0.059 0.000 1.366 78 I HN 0.718 nan 8.210 nan 0.000 0.467 79 A N 5.988 128.799 122.820 -0.016 0.000 1.840 79 A HA 0.111 4.431 4.320 0.000 0.000 0.214 79 A C 1.162 178.746 177.584 -0.001 0.000 1.198 79 A CA 1.127 53.156 52.037 -0.013 0.000 0.608 79 A CB 0.048 19.039 19.000 -0.015 0.000 0.839 79 A HN 0.525 nan 8.150 nan 0.000 0.443 80 R N 0.419 120.920 120.500 0.003 0.000 2.724 80 R HA 0.290 4.630 4.340 0.000 0.000 0.284 80 R C -2.982 173.326 176.300 0.013 0.000 1.481 80 R CA -2.296 53.806 56.100 0.003 0.000 1.652 80 R CB 0.124 30.420 30.300 -0.006 0.000 1.175 80 R HN 0.389 nan 8.270 nan 0.000 0.613 81 P HA -0.011 nan 4.420 nan 0.000 0.271 81 P C 0.100 177.443 177.300 0.071 0.000 1.226 81 P CA -0.110 63.018 63.100 0.046 0.000 0.765 81 P CB 0.486 32.207 31.700 0.035 0.000 0.835 82 H N 3.235 122.290 119.070 -0.025 0.000 3.134 82 H HA -0.093 4.463 4.556 0.000 0.000 0.326 82 H C 1.145 176.443 175.328 -0.051 0.000 1.017 82 H CA 1.122 57.149 56.048 -0.035 0.000 1.359 82 H CB 0.610 30.343 29.762 -0.048 0.000 1.300 82 H HN 0.508 nan 8.280 nan 0.000 0.596 83 E N 3.353 123.779 120.200 0.376 0.000 2.031 83 E HA -0.233 4.117 4.350 0.000 0.000 0.193 83 E C 1.974 178.643 176.600 0.116 0.000 0.994 83 E CA 1.194 57.735 56.400 0.235 0.000 0.800 83 E CB -0.076 29.736 29.700 0.186 0.000 0.752 83 E HN 0.769 nan 8.360 nan 0.000 0.447 84 N N 0.675 119.390 118.700 0.026 0.000 2.132 84 N HA -0.242 4.498 4.740 0.000 0.000 0.191 84 N C 2.008 177.000 175.510 -0.863 0.000 1.015 84 N CA 0.669 53.219 53.050 -0.834 0.000 0.864 84 N CB -0.059 38.020 38.487 -0.679 0.000 1.006 84 N HN 0.030 nan 8.380 nan 0.000 0.430 85 L N 1.556 122.523 121.223 -0.425 0.000 2.081 85 L HA -0.167 4.173 4.340 0.000 0.000 0.212 85 L C 1.749 178.504 176.870 -0.192 0.000 1.080 85 L CA 1.740 56.414 54.840 -0.277 0.000 0.754 85 L CB -0.445 41.529 42.059 -0.142 0.000 0.893 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 E N -1.457 118.671 120.200 -0.120 0.000 2.268 86 E HA -0.209 4.141 4.350 0.000 0.000 0.195 86 E C 1.011 177.633 176.600 0.038 0.000 0.995 86 E CA 1.215 57.594 56.400 -0.035 0.000 0.836 86 E CB -0.200 29.503 29.700 0.006 0.000 0.763 86 E HN 0.822 nan 8.360 nan 0.000 0.491 87 Y N -2.374 117.912 120.300 -0.023 0.000 2.625 87 Y HA 0.368 4.918 4.550 0.000 0.000 0.285 87 Y C 0.981 176.867 175.900 -0.024 0.000 1.168 87 Y CA -0.335 57.752 58.100 -0.021 0.000 1.250 87 Y CB 0.087 38.542 38.460 -0.010 0.000 1.130 87 Y HN -0.208 nan 8.280 nan 0.000 0.526 88 V N -0.579 119.337 119.914 0.004 0.000 3.294 88 V HA 0.231 4.351 4.120 0.000 0.000 0.255 88 V C 0.258 176.335 176.094 -0.028 0.000 1.528 88 V CA -0.255 62.036 62.300 -0.016 0.000 1.086 88 V CB 0.577 32.334 31.823 -0.111 0.000 0.906 88 V HN 0.202 nan 8.190 nan 0.000 0.433 89 L N 1.809 123.005 121.223 -0.044 0.000 2.313 89 L HA 0.503 4.843 4.340 0.000 0.000 0.268 89 L C -2.115 174.738 176.870 -0.029 0.000 1.010 89 L CA -1.696 53.121 54.840 -0.039 0.000 0.814 89 L CB 2.181 44.210 42.059 -0.051 0.000 1.304 89 L HN -0.041 nan 8.230 nan 0.000 0.441 90 P HA 0.099 nan 4.420 nan 0.000 0.235 90 P C 0.728 178.010 177.300 -0.030 0.000 1.725 90 P CA 0.156 63.241 63.100 -0.024 0.000 0.894 90 P CB -0.389 31.297 31.700 -0.024 0.000 1.704 91 I N -2.143 118.398 120.570 -0.048 0.000 3.428 91 I HA 0.048 4.218 4.170 0.000 0.000 0.286 91 I C 1.527 177.565 176.117 -0.132 0.000 1.287 91 I CA -0.330 60.934 61.300 -0.061 0.000 1.396 91 I CB -0.562 37.406 38.000 -0.053 0.000 1.062 91 I HN -0.050 nan 8.210 nan 0.000 0.471 92 R N 1.337 121.733 120.500 -0.174 0.000 2.523 92 R HA 0.348 4.688 4.340 0.000 0.000 0.216 92 R C -0.772 175.340 176.300 -0.313 0.000 1.279 92 R CA -0.612 55.256 56.100 -0.386 0.000 1.015 92 R CB -0.226 29.898 30.300 -0.293 0.000 1.756 92 R HN 0.052 nan 8.270 nan 0.000 0.528 93 Y N -0.412 119.912 120.300 0.040 0.000 2.354 93 Y HA 0.304 4.854 4.550 0.000 0.000 0.322 93 Y C 0.750 176.674 175.900 0.039 0.000 1.253 93 Y CA -0.726 57.397 58.100 0.038 0.000 1.272 93 Y CB 1.782 40.261 38.460 0.033 0.000 1.255 93 Y HN 0.531 nan 8.280 nan 0.000 0.500 94 T N -0.903 113.777 114.554 0.211 0.000 2.586 94 T HA 0.234 4.584 4.350 0.000 0.000 0.224 94 T C 0.145 174.913 174.700 0.113 0.000 0.878 94 T CA -0.306 61.872 62.100 0.130 0.000 1.153 94 T CB 0.494 69.426 68.868 0.106 0.000 1.777 94 T HN 0.692 nan 8.240 nan 0.000 0.522 95 E N 0.333 120.585 120.200 0.088 0.000 5.142 95 E HA -0.308 4.042 4.350 0.000 0.000 0.169 95 E C 1.418 178.056 176.600 0.064 0.000 1.322 95 E CA 2.260 58.702 56.400 0.069 0.000 2.174 95 E CB -1.253 28.481 29.700 0.058 0.000 1.883 95 E HN 0.740 nan 8.360 nan 0.000 0.358 96 E N -0.152 120.088 120.200 0.067 0.000 2.021 96 E HA -0.189 4.161 4.350 0.000 0.000 0.200 96 E C 1.824 178.461 176.600 0.061 0.000 1.015 96 E CA 2.142 58.577 56.400 0.057 0.000 0.824 96 E CB -0.244 29.491 29.700 0.059 0.000 0.762 96 E HN 0.428 nan 8.360 nan 0.000 0.454 97 V N -0.449 119.507 119.914 0.070 0.000 3.563 97 V HA 0.062 4.182 4.120 0.000 0.000 0.299 97 V C 1.420 177.590 176.094 0.126 0.000 1.290 97 V CA 0.473 62.828 62.300 0.091 0.000 1.201 97 V CB -0.043 31.828 31.823 0.081 0.000 1.045 97 V HN 0.008 nan 8.190 nan 0.000 0.425 98 E N 1.509 121.766 120.200 0.096 0.000 2.077 98 E HA -0.186 4.164 4.350 0.000 0.000 0.193 98 E C 2.230 178.883 176.600 0.088 0.000 0.989 98 E CA 1.727 58.177 56.400 0.083 0.000 0.800 98 E CB -0.316 29.423 29.700 0.064 0.000 0.746 98 E HN 0.781 nan 8.360 nan 0.000 0.452 99 Q N -1.290 118.571 119.800 0.101 0.000 2.170 99 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 99 Q C 1.852 177.936 176.000 0.139 0.000 0.976 99 Q CA 1.132 56.995 55.803 0.100 0.000 0.858 99 Q CB -0.189 28.611 28.738 0.103 0.000 0.907 99 Q HN 0.275 nan 8.270 nan 0.000 0.433 100 F N 1.130 121.086 119.950 0.011 0.000 2.206 100 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 100 F C 2.418 178.222 175.800 0.008 0.000 1.090 100 F CA 1.022 59.028 58.000 0.009 0.000 1.323 100 F CB -0.028 38.977 39.000 0.009 0.000 1.028 100 F HN -0.101 nan 8.300 nan 0.000 0.492 101 R N 0.246 120.792 120.500 0.077 0.000 2.082 101 R HA -0.111 4.229 4.340 0.000 0.000 0.234 101 R C 0.708 176.970 176.300 -0.063 0.000 1.136 101 R CA 1.687 57.789 56.100 0.002 0.000 0.935 101 R CB -1.048 29.280 30.300 0.047 0.000 0.842 101 R HN 0.222 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.534 114.554 -0.034 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.078 62.100 -0.038 0.000 1.349 102 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658