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_D 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 0.019 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 I N 1.085 121.672 120.570 0.029 0.000 3.275 3 I HA 0.303 4.473 4.170 0.000 0.000 0.345 3 I C 0.917 177.047 176.117 0.022 0.000 1.202 3 I CA 0.276 61.593 61.300 0.029 0.000 1.483 3 I CB -0.572 37.456 38.000 0.047 0.000 1.293 3 I HN 0.604 nan 8.210 nan 0.000 0.508 4 A N 5.459 128.288 122.820 0.015 0.000 2.630 4 A HA 0.123 4.443 4.320 0.000 0.000 0.231 4 A C 0.144 177.735 177.584 0.011 0.000 1.023 4 A CA 0.582 52.624 52.037 0.008 0.000 0.773 4 A CB 0.053 19.053 19.000 0.001 0.000 0.923 4 A HN 1.234 nan 8.150 nan 0.000 0.497 5 V N 3.010 122.929 119.914 0.009 0.000 2.448 5 V HA 0.738 4.858 4.120 0.000 0.000 0.295 5 V C 0.454 176.556 176.094 0.014 0.000 1.025 5 V CA 0.409 62.717 62.300 0.013 0.000 0.859 5 V CB 1.502 33.333 31.823 0.013 0.000 0.988 5 V HN 1.521 nan 8.190 nan 0.000 0.431 6 G N 7.683 116.492 108.800 0.016 0.000 2.544 6 G HA2 0.698 4.658 3.960 0.000 0.000 0.313 6 G HA3 0.698 4.658 3.960 0.000 0.000 0.313 6 G C -0.796 174.122 174.900 0.029 0.000 1.316 6 G CA -0.726 44.383 45.100 0.015 0.000 0.944 6 G HN 1.064 nan 8.290 nan 0.000 0.489 7 M N 2.031 121.656 119.600 0.041 0.000 2.593 7 M HA 0.816 5.296 4.480 0.000 0.000 0.290 7 M C -1.686 174.644 176.300 0.050 0.000 1.244 7 M CA -1.225 54.104 55.300 0.048 0.000 0.857 7 M CB 2.954 35.587 32.600 0.055 0.000 1.738 7 M HN 0.444 nan 8.290 nan 0.000 0.461 8 I N 1.143 121.741 120.570 0.046 0.000 2.586 8 I HA 0.435 4.605 4.170 0.000 0.000 0.288 8 I C -1.350 174.792 176.117 0.042 0.000 1.147 8 I CA -0.106 61.218 61.300 0.040 0.000 1.047 8 I CB 2.304 40.319 38.000 0.024 0.000 1.244 8 I HN 1.068 nan 8.210 nan 0.000 0.429 9 E N 4.765 124.991 120.200 0.042 0.000 2.314 9 E HA 0.598 4.948 4.350 0.000 0.000 0.262 9 E C -1.104 175.518 176.600 0.037 0.000 1.093 9 E CA -0.212 56.215 56.400 0.045 0.000 0.908 9 E CB 1.631 31.355 29.700 0.039 0.000 1.091 9 E HN 0.653 nan 8.360 nan 0.000 0.425 10 T N 1.044 115.624 114.554 0.044 0.000 2.893 10 T HA 0.294 4.644 4.350 0.000 0.000 0.337 10 T C -1.704 173.024 174.700 0.047 0.000 1.587 10 T CA -0.687 61.434 62.100 0.034 0.000 1.066 10 T CB 1.025 69.903 68.868 0.017 0.000 1.414 10 T HN 0.457 nan 8.240 nan 0.000 0.488 11 R N 1.440 121.963 120.500 0.038 0.000 2.207 11 R HA 0.625 4.965 4.340 0.000 0.000 0.334 11 R C 0.184 176.514 176.300 0.051 0.000 1.013 11 R CA 1.033 57.161 56.100 0.046 0.000 0.858 11 R CB 0.597 30.917 30.300 0.034 0.000 1.094 11 R HN 1.159 nan 8.270 nan 0.000 0.457 12 G N 2.893 111.741 108.800 0.080 0.000 2.674 12 G HA2 -0.239 3.722 3.960 0.000 0.000 0.686 12 G HA3 -0.239 3.722 3.960 0.000 0.000 0.686 12 G C -0.548 174.433 174.900 0.134 0.000 1.195 12 G CA -0.433 44.726 45.100 0.098 0.000 0.776 12 G HN 0.554 nan 8.290 nan 0.000 0.654 13 F N 2.619 122.576 119.950 0.010 0.000 2.317 13 F HA 0.261 4.788 4.527 0.000 0.000 0.293 13 F C 0.006 175.784 175.800 -0.037 0.000 1.085 13 F CA 1.274 59.267 58.000 -0.012 0.000 1.390 13 F CB -0.237 38.754 39.000 -0.016 0.000 1.077 13 F HN 0.352 nan 8.300 nan 0.000 0.517 14 P HA -0.108 nan 4.420 nan 0.000 0.220 14 P C 1.246 178.435 177.300 -0.185 0.000 1.148 14 P CA 2.007 65.019 63.100 -0.146 0.000 0.803 14 P CB -0.192 31.504 31.700 -0.006 0.000 0.782 15 A N -1.032 121.713 122.820 -0.126 0.000 2.021 15 A HA -0.028 4.292 4.320 0.000 0.000 0.216 15 A C 2.226 179.729 177.584 -0.135 0.000 1.163 15 A CA 0.852 52.829 52.037 -0.100 0.000 0.676 15 A CB -1.338 17.635 19.000 -0.044 0.000 0.818 15 A HN 0.111 nan 8.150 nan 0.000 0.453 16 V N -0.389 119.405 119.914 -0.201 0.000 2.719 16 V HA -0.112 4.008 4.120 0.000 0.000 0.252 16 V C 2.332 178.249 176.094 -0.296 0.000 1.065 16 V CA 1.778 63.958 62.300 -0.199 0.000 1.086 16 V CB 0.017 31.742 31.823 -0.163 0.000 0.700 16 V HN 0.329 nan 8.190 nan 0.000 0.467 17 V N 0.110 119.741 119.914 -0.471 0.000 2.379 17 V HA -0.140 3.980 4.120 0.000 0.000 0.245 17 V C 2.517 178.474 176.094 -0.227 0.000 1.044 17 V CA 2.035 64.075 62.300 -0.432 0.000 1.036 17 V CB -0.599 30.894 31.823 -0.551 0.000 0.664 17 V HN 0.631 nan 8.190 nan 0.000 0.453 18 E N 1.114 121.203 120.200 -0.186 0.000 2.204 18 E HA -0.132 4.218 4.350 0.000 0.000 0.194 18 E C 2.021 178.570 176.600 -0.085 0.000 0.989 18 E CA 1.530 57.862 56.400 -0.112 0.000 0.824 18 E CB -0.366 29.280 29.700 -0.090 0.000 0.756 18 E HN 0.507 nan 8.360 nan 0.000 0.477 19 A N 0.565 123.331 122.820 -0.090 0.000 1.929 19 A HA 0.116 4.436 4.320 0.000 0.000 0.216 19 A C 2.406 179.960 177.584 -0.050 0.000 1.176 19 A CA 1.656 53.658 52.037 -0.058 0.000 0.628 19 A CB -0.798 18.173 19.000 -0.049 0.000 0.816 19 A HN 0.360 nan 8.150 nan 0.000 0.444 20 A N -0.205 122.573 122.820 -0.071 0.000 1.929 20 A HA -0.133 4.187 4.320 0.000 0.000 0.216 20 A C 1.808 179.366 177.584 -0.043 0.000 1.176 20 A CA 1.958 53.965 52.037 -0.051 0.000 0.628 20 A CB -0.599 18.358 19.000 -0.071 0.000 0.816 20 A HN 0.482 nan 8.150 nan 0.000 0.444 21 D N -0.612 119.753 120.400 -0.059 0.000 2.178 21 D HA -0.068 4.573 4.640 0.000 0.000 0.202 21 D C 2.107 178.389 176.300 -0.029 0.000 0.974 21 D CA 1.462 55.436 54.000 -0.043 0.000 0.841 21 D CB 0.106 40.875 40.800 -0.051 0.000 0.953 21 D HN 0.372 nan 8.370 nan 0.000 0.478 22 S N -0.607 115.075 115.700 -0.030 0.000 2.329 22 S HA -0.117 4.353 4.470 0.000 0.000 0.215 22 S C 2.045 176.637 174.600 -0.013 0.000 1.031 22 S CA 0.997 59.184 58.200 -0.021 0.000 0.985 22 S CB -0.296 62.891 63.200 -0.022 0.000 0.917 22 S HN 0.288 nan 8.310 nan 0.000 0.441 23 M N 0.971 120.564 119.600 -0.011 0.000 2.113 23 M HA -0.146 4.334 4.480 0.000 0.000 0.255 23 M C 2.234 178.534 176.300 0.001 0.000 1.073 23 M CA 1.407 56.705 55.300 -0.003 0.000 1.091 23 M CB -0.834 31.767 32.600 0.001 0.000 1.309 23 M HN 0.206 nan 8.290 nan 0.000 0.407 24 V N 0.154 120.069 119.914 0.001 0.000 2.913 24 V HA -0.218 3.902 4.120 0.000 0.000 0.260 24 V C 2.002 178.097 176.094 0.002 0.000 1.098 24 V CA 1.809 64.112 62.300 0.006 0.000 1.121 24 V CB -0.421 31.405 31.823 0.006 0.000 0.714 24 V HN 0.442 nan 8.190 nan 0.000 0.487 25 K N -0.367 120.031 120.400 -0.003 0.000 2.214 25 K HA 0.246 4.566 4.320 0.000 0.000 0.201 25 K C 2.117 178.715 176.600 -0.003 0.000 1.049 25 K CA 0.924 57.209 56.287 -0.004 0.000 0.978 25 K CB -0.176 32.319 32.500 -0.008 0.000 0.842 25 K HN 0.401 nan 8.250 nan 0.000 0.474 26 A N 1.343 124.161 122.820 -0.004 0.000 2.172 26 A HA 0.156 4.476 4.320 0.000 0.000 0.216 26 A C 0.866 178.449 177.584 -0.002 0.000 1.154 26 A CA 1.308 53.343 52.037 -0.004 0.000 0.701 26 A CB -0.153 18.844 19.000 -0.005 0.000 0.789 26 A HN 0.316 nan 8.150 nan 0.000 0.465 27 A N -1.678 121.142 122.820 0.001 0.000 2.515 27 A HA 0.665 4.985 4.320 0.000 0.000 0.299 27 A C -0.547 177.041 177.584 0.006 0.000 1.179 27 A CA -0.748 51.291 52.037 0.003 0.000 0.656 27 A CB 0.446 19.448 19.000 0.003 0.000 1.306 27 A HN 0.002 nan 8.150 nan 0.000 0.459 28 R N 0.953 121.458 120.500 0.008 0.000 4.496 28 R HA 0.309 4.649 4.340 0.000 0.000 0.211 28 R C -0.304 176.008 176.300 0.019 0.000 1.738 28 R CA 0.264 56.371 56.100 0.011 0.000 1.528 28 R CB -0.755 29.551 30.300 0.010 0.000 1.414 28 R HN 0.734 nan 8.270 nan 0.000 0.812 29 V N -2.195 117.731 119.914 0.021 0.000 2.715 29 V HA 0.565 4.685 4.120 0.000 0.000 0.310 29 V C 0.142 176.260 176.094 0.041 0.000 1.054 29 V CA -0.731 61.589 62.300 0.032 0.000 0.928 29 V CB 2.273 34.112 31.823 0.027 0.000 1.007 29 V HN 0.100 nan 8.190 nan 0.000 0.437 30 T N 5.831 120.423 114.554 0.064 0.000 2.743 30 T HA 0.464 4.814 4.350 0.000 0.000 0.292 30 T C -0.301 174.455 174.700 0.093 0.000 0.972 30 T CA -0.105 62.043 62.100 0.080 0.000 0.967 30 T CB 0.922 69.858 68.868 0.114 0.000 0.926 30 T HN 0.841 nan 8.240 nan 0.000 0.459 31 L N 6.948 128.216 121.223 0.075 0.000 2.530 31 L HA 0.161 4.501 4.340 0.000 0.000 0.273 31 L C 1.317 178.252 176.870 0.110 0.000 1.141 31 L CA 0.340 55.227 54.840 0.077 0.000 0.905 31 L CB 0.039 42.133 42.059 0.058 0.000 1.202 31 L HN 0.575 nan 8.230 nan 0.000 0.473 32 V N 2.891 122.873 119.914 0.114 0.000 2.725 32 V HA 0.635 4.755 4.120 0.000 0.000 0.247 32 V C 0.921 177.085 176.094 0.117 0.000 1.058 32 V CA 0.925 63.303 62.300 0.131 0.000 1.080 32 V CB -0.838 31.025 31.823 0.068 0.000 0.713 32 V HN 1.006 nan 8.190 nan 0.000 0.465 33 G N -0.557 108.312 108.800 0.116 0.000 2.316 33 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 33 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 33 G C -1.860 173.160 174.900 0.199 0.000 1.399 33 G CA -0.292 44.898 45.100 0.149 0.000 0.833 33 G HN 1.050 nan 8.290 nan 0.000 0.565 34 Y N -0.110 120.225 120.300 0.059 0.000 2.391 34 Y HA 0.847 5.397 4.550 0.000 0.000 0.341 34 Y C -0.638 175.300 175.900 0.064 0.000 0.965 34 Y CA -1.264 56.876 58.100 0.066 0.000 1.067 34 Y CB 2.515 41.035 38.460 0.100 0.000 1.199 34 Y HN 0.596 nan 8.280 nan 0.000 0.450 35 E N 3.612 123.770 120.200 -0.069 0.000 2.179 35 E HA 0.421 4.771 4.350 0.000 0.000 0.275 35 E C -1.638 174.886 176.600 -0.127 0.000 0.945 35 E CA -0.845 55.453 56.400 -0.171 0.000 0.792 35 E CB 1.282 30.946 29.700 -0.060 0.000 1.125 35 E HN 0.687 nan 8.360 nan 0.000 0.397 36 K N 4.532 124.824 120.400 -0.181 0.000 2.293 36 K HA 0.324 4.644 4.320 0.000 0.000 0.267 36 K C 0.034 176.609 176.600 -0.040 0.000 1.010 36 K CA -0.319 55.926 56.287 -0.070 0.000 0.875 36 K CB 1.111 33.554 32.500 -0.094 0.000 1.106 36 K HN 0.443 nan 8.250 nan 0.000 0.450 37 I N 1.492 122.059 120.570 -0.006 0.000 3.783 37 I HA 0.135 4.305 4.170 0.000 0.000 0.310 37 I C 0.790 176.906 176.117 -0.001 0.000 1.274 37 I CA -0.014 61.282 61.300 -0.007 0.000 1.294 37 I CB -0.124 37.877 38.000 0.001 0.000 1.051 37 I HN 0.857 nan 8.210 nan 0.000 0.435 38 G N 0.578 109.383 108.800 0.009 0.000 2.719 38 G HA2 0.107 4.067 3.960 0.000 0.000 0.686 38 G HA3 0.107 4.067 3.960 0.000 0.000 0.686 38 G C 0.217 175.127 174.900 0.017 0.000 1.201 38 G CA -0.344 44.762 45.100 0.010 0.000 0.768 38 G HN 0.713 nan 8.290 nan 0.000 0.629 39 S N -0.482 115.229 115.700 0.019 0.000 4.035 39 S HA 0.272 4.742 4.470 0.000 0.000 0.339 39 S C 2.627 177.246 174.600 0.031 0.000 1.040 39 S CA 1.359 59.572 58.200 0.021 0.000 0.972 39 S CB -1.328 61.881 63.200 0.015 0.000 0.855 39 S HN 3.248 nan 8.310 nan 0.000 0.496 40 G N 0.724 109.549 108.800 0.042 0.000 2.205 40 G HA2 -0.339 3.621 3.960 0.000 0.000 0.269 40 G HA3 -0.339 3.621 3.960 0.000 0.000 0.269 40 G C -0.070 174.872 174.900 0.071 0.000 0.977 40 G CA 0.834 45.970 45.100 0.059 0.000 0.652 40 G HN 0.978 nan 8.290 nan 0.000 0.539 41 R N -0.204 120.334 120.500 0.063 0.000 2.254 41 R HA 0.581 4.921 4.340 0.000 0.000 0.318 41 R C -0.155 176.201 176.300 0.093 0.000 1.031 41 R CA -0.022 56.117 56.100 0.065 0.000 0.905 41 R CB 2.004 32.329 30.300 0.041 0.000 1.050 41 R HN 0.705 nan 8.270 nan 0.000 0.456 42 V N -1.015 118.969 119.914 0.117 0.000 2.711 42 V HA 0.456 4.576 4.120 0.000 0.000 0.304 42 V C -0.435 175.749 176.094 0.151 0.000 1.097 42 V CA -0.829 61.576 62.300 0.176 0.000 0.906 42 V CB 1.962 33.979 31.823 0.323 0.000 1.015 42 V HN 0.689 nan 8.190 nan 0.000 0.427 43 T N 3.427 118.063 114.554 0.137 0.000 2.929 43 T HA 0.754 5.104 4.350 0.000 0.000 0.284 43 T C -0.374 174.416 174.700 0.150 0.000 1.014 43 T CA -0.571 61.594 62.100 0.108 0.000 1.051 43 T CB 2.002 70.910 68.868 0.067 0.000 1.028 43 T HN 0.768 nan 8.240 nan 0.000 0.485 44 V N 2.908 122.885 119.914 0.105 0.000 2.531 44 V HA 0.520 4.640 4.120 0.000 0.000 0.301 44 V C -0.597 175.541 176.094 0.074 0.000 1.034 44 V CA -0.783 61.580 62.300 0.105 0.000 0.865 44 V CB 1.466 33.322 31.823 0.055 0.000 0.995 44 V HN 0.727 nan 8.190 nan 0.000 0.424 45 I N 5.918 126.535 120.570 0.079 0.000 2.433 45 I HA 0.746 4.916 4.170 0.000 0.000 0.292 45 I C -0.297 175.853 176.117 0.055 0.000 1.001 45 I CA -0.947 60.387 61.300 0.057 0.000 1.119 45 I CB 1.927 39.955 38.000 0.046 0.000 1.289 45 I HN 0.470 nan 8.210 nan 0.000 0.438 46 V N 2.882 122.822 119.914 0.045 0.000 3.126 46 V HA 0.781 4.901 4.120 0.000 0.000 0.314 46 V C -0.718 175.403 176.094 0.045 0.000 1.138 46 V CA -0.784 61.545 62.300 0.049 0.000 1.034 46 V CB 2.357 34.203 31.823 0.039 0.000 1.075 46 V HN 0.694 nan 8.190 nan 0.000 0.442 47 R N 0.370 120.906 120.500 0.062 0.000 2.673 47 R HA 0.926 5.266 4.340 0.000 0.000 0.281 47 R C -0.011 176.327 176.300 0.064 0.000 0.991 47 R CA 0.071 56.208 56.100 0.063 0.000 0.896 47 R CB 1.576 31.930 30.300 0.091 0.000 1.201 47 R HN 1.588 nan 8.270 nan 0.000 0.457 48 G N 1.011 109.840 108.800 0.049 0.000 2.336 48 G HA2 0.141 4.101 3.960 0.000 0.000 0.286 48 G HA3 0.141 4.101 3.960 0.000 0.000 0.286 48 G C -1.419 173.497 174.900 0.028 0.000 1.269 48 G CA -0.825 44.300 45.100 0.041 0.000 0.873 48 G HN 0.387 nan 8.290 nan 0.000 0.494 49 D N -1.124 119.288 120.400 0.020 0.000 2.372 49 D HA 0.323 4.963 4.640 0.000 0.000 0.243 49 D C 1.685 177.988 176.300 0.006 0.000 1.297 49 D CA 0.411 54.419 54.000 0.012 0.000 0.958 49 D CB 1.556 42.361 40.800 0.009 0.000 1.114 49 D HN 0.481 nan 8.370 nan 0.000 0.496 50 V N 0.642 120.556 119.914 0.001 0.000 2.323 50 V HA -0.200 3.920 4.120 0.000 0.000 0.244 50 V C 1.796 177.884 176.094 -0.009 0.000 1.041 50 V CA 2.469 64.765 62.300 -0.007 0.000 1.025 50 V CB -0.593 31.224 31.823 -0.010 0.000 0.656 50 V HN 0.662 nan 8.190 nan 0.000 0.451 51 S N -0.191 115.505 115.700 -0.007 0.000 2.481 51 S HA 0.086 4.556 4.470 0.000 0.000 0.231 51 S C 1.935 176.532 174.600 -0.005 0.000 0.996 51 S CA 0.929 59.124 58.200 -0.007 0.000 0.942 51 S CB -0.394 62.803 63.200 -0.006 0.000 0.768 51 S HN 0.740 nan 8.310 nan 0.000 0.520 52 G N 1.474 110.273 108.800 -0.001 0.000 2.408 52 G HA2 -0.017 3.943 3.960 0.000 0.000 0.213 52 G HA3 -0.017 3.943 3.960 0.000 0.000 0.213 52 G C 1.330 176.231 174.900 0.002 0.000 1.177 52 G CA 0.637 45.738 45.100 0.002 0.000 0.802 52 G HN 0.433 nan 8.290 nan 0.000 0.533 53 V N 0.432 120.347 119.914 0.002 0.000 2.720 53 V HA -0.175 3.945 4.120 0.000 0.000 0.256 53 V C 2.723 178.811 176.094 -0.008 0.000 1.082 53 V CA 1.906 64.207 62.300 0.001 0.000 1.101 53 V CB -0.203 31.621 31.823 0.001 0.000 0.693 53 V HN 0.384 nan 8.190 nan 0.000 0.479 54 Q N -0.299 119.494 119.800 -0.013 0.000 1.922 54 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 54 Q C 2.453 178.445 176.000 -0.013 0.000 0.979 54 Q CA 1.556 57.347 55.803 -0.019 0.000 0.841 54 Q CB -0.487 28.239 28.738 -0.020 0.000 0.903 54 Q HN 0.568 nan 8.270 nan 0.000 0.431 55 A N 0.611 123.425 122.820 -0.010 0.000 2.023 55 A HA -0.311 4.009 4.320 0.000 0.000 0.223 55 A C 2.120 179.700 177.584 -0.006 0.000 1.180 55 A CA 2.441 54.474 52.037 -0.007 0.000 0.659 55 A CB -0.891 18.106 19.000 -0.005 0.000 0.817 55 A HN 0.551 nan 8.150 nan 0.000 0.466 56 S N -1.499 114.198 115.700 -0.005 0.000 2.421 56 S HA 0.018 4.488 4.470 0.000 0.000 0.224 56 S C 1.621 176.219 174.600 -0.004 0.000 1.035 56 S CA 0.935 59.133 58.200 -0.003 0.000 0.953 56 S CB -0.546 62.655 63.200 0.002 0.000 0.810 56 S HN 0.254 nan 8.310 nan 0.000 0.497 57 V N 2.369 122.280 119.914 -0.005 0.000 2.626 57 V HA -0.093 4.027 4.120 0.000 0.000 0.252 57 V C 2.644 178.734 176.094 -0.007 0.000 1.067 57 V CA 1.709 64.007 62.300 -0.005 0.000 1.081 57 V CB -0.974 30.844 31.823 -0.009 0.000 0.686 57 V HN 0.508 nan 8.190 nan 0.000 0.468 58 S N 0.718 116.413 115.700 -0.009 0.000 2.380 58 S HA -0.160 4.310 4.470 0.000 0.000 0.213 58 S C 2.318 176.914 174.600 -0.008 0.000 1.037 58 S CA 1.426 59.621 58.200 -0.009 0.000 1.034 58 S CB -0.776 62.418 63.200 -0.009 0.000 1.022 58 S HN 0.620 nan 8.310 nan 0.000 0.418 59 A N 1.761 124.576 122.820 -0.008 0.000 1.881 59 A HA -0.150 4.170 4.320 0.000 0.000 0.219 59 A C 2.381 179.958 177.584 -0.011 0.000 1.215 59 A CA 2.364 54.396 52.037 -0.009 0.000 0.648 59 A CB -1.874 17.121 19.000 -0.009 0.000 0.832 59 A HN 0.592 nan 8.150 nan 0.000 0.455 60 G N -0.082 108.712 108.800 -0.011 0.000 2.624 60 G HA2 -0.351 3.609 3.960 0.000 0.000 0.221 60 G HA3 -0.351 3.609 3.960 0.000 0.000 0.221 60 G C 1.514 176.405 174.900 -0.014 0.000 1.169 60 G CA 1.482 46.573 45.100 -0.014 0.000 0.771 60 G HN 0.568 nan 8.290 nan 0.000 0.598 61 I N 0.170 120.735 120.570 -0.009 0.000 2.208 61 I HA -0.151 4.020 4.170 0.000 0.000 0.245 61 I C 2.760 178.872 176.117 -0.008 0.000 1.097 61 I CA 1.376 62.672 61.300 -0.006 0.000 1.363 61 I CB -0.323 37.676 38.000 -0.002 0.000 1.051 61 I HN 0.269 nan 8.210 nan 0.000 0.413 62 E N 0.780 120.975 120.200 -0.009 0.000 2.106 62 E HA -0.188 4.162 4.350 0.000 0.000 0.192 62 E C 2.341 178.934 176.600 -0.012 0.000 0.984 62 E CA 1.209 57.604 56.400 -0.009 0.000 0.806 62 E CB -0.046 29.649 29.700 -0.008 0.000 0.750 62 E HN 0.507 nan 8.360 nan 0.000 0.458 63 A N 1.160 123.970 122.820 -0.016 0.000 1.929 63 A HA -0.031 4.289 4.320 0.000 0.000 0.216 63 A C 2.311 179.880 177.584 -0.026 0.000 1.176 63 A CA 1.430 53.455 52.037 -0.021 0.000 0.628 63 A CB -0.400 18.585 19.000 -0.025 0.000 0.816 63 A HN 0.297 nan 8.150 nan 0.000 0.444 64 A N 0.514 123.318 122.820 -0.026 0.000 1.858 64 A HA -0.199 4.121 4.320 0.000 0.000 0.216 64 A C 1.946 179.517 177.584 -0.022 0.000 1.190 64 A CA 1.683 53.702 52.037 -0.030 0.000 0.617 64 A CB -0.662 18.322 19.000 -0.026 0.000 0.827 64 A HN 0.529 nan 8.150 nan 0.000 0.443 65 N N -0.365 118.327 118.700 -0.014 0.000 2.223 65 N HA -0.115 4.625 4.740 0.000 0.000 0.185 65 N C 1.681 177.185 175.510 -0.009 0.000 1.016 65 N CA 0.916 53.961 53.050 -0.009 0.000 0.863 65 N CB -0.343 38.141 38.487 -0.005 0.000 0.983 65 N HN 0.462 nan 8.380 nan 0.000 0.429 66 R N 0.638 121.131 120.500 -0.012 0.000 2.316 66 R HA 0.066 4.406 4.340 0.000 0.000 0.202 66 R C 0.165 176.458 176.300 -0.012 0.000 1.029 66 R CA -0.012 56.081 56.100 -0.011 0.000 1.018 66 R CB 0.158 30.451 30.300 -0.012 0.000 0.888 66 R HN -0.020 nan 8.270 nan 0.000 0.471 67 V N 2.449 122.353 119.914 -0.016 0.000 2.843 67 V HA -0.065 4.055 4.120 0.000 0.000 0.305 67 V C 0.850 176.938 176.094 -0.011 0.000 1.065 67 V CA -0.119 62.170 62.300 -0.018 0.000 1.116 67 V CB 0.908 32.714 31.823 -0.028 0.000 0.968 67 V HN 0.315 nan 8.190 nan 0.000 0.487 68 N N 3.753 122.448 118.700 -0.008 0.000 3.063 68 N HA 0.090 4.830 4.740 0.000 0.000 0.327 68 N C 0.941 176.452 175.510 0.001 0.000 1.225 68 N CA 0.940 53.988 53.050 -0.002 0.000 1.184 68 N CB 0.296 38.783 38.487 -0.000 0.000 1.438 68 N HN 1.061 nan 8.380 nan 0.000 0.555 69 G N -1.004 107.796 108.800 0.001 0.000 2.507 69 G HA2 -0.143 3.817 3.960 0.000 0.000 0.205 69 G HA3 -0.143 3.817 3.960 0.000 0.000 0.205 69 G C 0.389 175.292 174.900 0.004 0.000 0.996 69 G CA -0.401 44.702 45.100 0.006 0.000 0.776 69 G HN 0.537 nan 8.290 nan 0.000 0.532 70 G N 0.335 109.133 108.800 -0.003 0.000 2.299 70 G HA2 0.430 4.390 3.960 0.000 0.000 0.256 70 G HA3 0.430 4.390 3.960 0.000 0.000 0.256 70 G C -0.260 174.640 174.900 -0.001 0.000 1.259 70 G CA 0.220 45.316 45.100 -0.007 0.000 0.943 70 G HN 0.088 nan 8.290 nan 0.000 0.479 71 E N 2.615 122.817 120.200 0.003 0.000 2.873 71 E HA 0.155 4.505 4.350 0.000 0.000 0.232 71 E C -0.135 176.471 176.600 0.010 0.000 1.123 71 E CA -0.562 55.842 56.400 0.008 0.000 0.809 71 E CB 1.367 31.075 29.700 0.013 0.000 1.366 71 E HN 0.238 nan 8.360 nan 0.000 0.400 72 V N 5.371 125.289 119.914 0.007 0.000 2.452 72 V HA -0.065 4.055 4.120 0.000 0.000 0.286 72 V C 1.872 177.975 176.094 0.015 0.000 0.995 72 V CA 0.659 62.965 62.300 0.010 0.000 1.116 72 V CB 0.019 31.847 31.823 0.008 0.000 0.954 72 V HN 0.610 nan 8.190 nan 0.000 0.473 73 L N 3.792 125.027 121.223 0.020 0.000 2.084 73 L HA 0.103 4.443 4.340 0.000 0.000 0.202 73 L C 1.159 178.041 176.870 0.021 0.000 1.074 73 L CA 1.042 55.895 54.840 0.020 0.000 0.757 73 L CB -0.007 42.065 42.059 0.023 0.000 0.918 73 L HN 0.829 nan 8.230 nan 0.000 0.444 74 S N -2.292 113.423 115.700 0.026 0.000 2.661 74 S HA 0.704 5.174 4.470 0.000 0.000 0.285 74 S C -0.565 174.063 174.600 0.046 0.000 1.138 74 S CA -0.633 57.586 58.200 0.032 0.000 0.855 74 S CB 2.649 65.863 63.200 0.023 0.000 1.136 74 S HN -0.014 nan 8.310 nan 0.000 0.484 75 T N 0.782 115.377 114.554 0.069 0.000 3.097 75 T HA 0.685 5.035 4.350 0.000 0.000 0.332 75 T C -1.841 172.960 174.700 0.169 0.000 1.269 75 T CA -0.327 61.824 62.100 0.086 0.000 1.076 75 T CB 1.379 70.277 68.868 0.050 0.000 1.209 75 T HN 0.883 nan 8.240 nan 0.000 0.474 76 H N 0.773 119.845 119.070 0.004 0.000 2.967 76 H HA 0.788 5.344 4.556 0.000 0.000 0.318 76 H C -1.700 173.630 175.328 0.003 0.000 1.375 76 H CA -0.583 55.466 56.048 0.002 0.000 1.132 76 H CB 1.097 30.859 29.762 0.000 0.000 1.848 76 H HN 0.555 nan 8.280 nan 0.000 0.524 77 I N 2.808 123.151 120.570 -0.377 0.000 2.702 77 I HA 0.206 4.376 4.170 0.000 0.000 0.287 77 I C -1.265 174.747 176.117 -0.175 0.000 1.342 77 I CA -0.542 60.656 61.300 -0.171 0.000 1.063 77 I CB 1.609 39.524 38.000 -0.141 0.000 1.331 77 I HN 0.263 nan 8.210 nan 0.000 0.427 78 I N 4.052 124.612 120.570 -0.016 0.000 2.392 78 I HA 0.485 4.655 4.170 0.000 0.000 0.295 78 I C 1.152 177.264 176.117 -0.008 0.000 0.985 78 I CA 0.130 61.437 61.300 0.011 0.000 1.221 78 I CB 1.809 39.847 38.000 0.063 0.000 1.366 78 I HN 0.713 nan 8.210 nan 0.000 0.467 79 A N 5.799 128.611 122.820 -0.012 0.000 1.843 79 A HA 0.127 4.447 4.320 0.000 0.000 0.213 79 A C 1.142 178.726 177.584 0.001 0.000 1.202 79 A CA 1.082 53.112 52.037 -0.011 0.000 0.607 79 A CB 0.060 19.052 19.000 -0.014 0.000 0.847 79 A HN 0.522 nan 8.150 nan 0.000 0.445 80 R N 0.444 120.947 120.500 0.005 0.000 2.724 80 R HA 0.290 4.630 4.340 0.000 0.000 0.284 80 R C -2.989 173.320 176.300 0.015 0.000 1.481 80 R CA -2.277 53.825 56.100 0.005 0.000 1.652 80 R CB 0.115 30.413 30.300 -0.005 0.000 1.175 80 R HN 0.385 nan 8.270 nan 0.000 0.613 81 P HA -0.008 nan 4.420 nan 0.000 0.271 81 P C 0.109 177.451 177.300 0.071 0.000 1.226 81 P CA -0.110 63.019 63.100 0.047 0.000 0.765 81 P CB 0.475 32.197 31.700 0.037 0.000 0.835 82 H N 3.235 122.292 119.070 -0.022 0.000 3.163 82 H HA -0.099 4.457 4.556 0.000 0.000 0.321 82 H C 1.136 176.437 175.328 -0.045 0.000 1.006 82 H CA 1.147 57.176 56.048 -0.031 0.000 1.344 82 H CB 0.611 30.346 29.762 -0.045 0.000 1.272 82 H HN 0.510 nan 8.280 nan 0.000 0.594 83 E N 3.389 123.797 120.200 0.347 0.000 2.031 83 E HA -0.233 4.117 4.350 0.000 0.000 0.193 83 E C 1.980 178.670 176.600 0.150 0.000 0.994 83 E CA 1.193 57.736 56.400 0.238 0.000 0.800 83 E CB -0.079 29.732 29.700 0.184 0.000 0.752 83 E HN 0.769 nan 8.360 nan 0.000 0.447 84 N N 0.675 119.429 118.700 0.090 0.000 2.096 84 N HA -0.248 4.492 4.740 0.000 0.000 0.195 84 N C 2.001 176.996 175.510 -0.859 0.000 1.017 84 N CA 0.738 53.319 53.050 -0.781 0.000 0.870 84 N CB -0.073 38.019 38.487 -0.657 0.000 1.024 84 N HN 0.032 nan 8.380 nan 0.000 0.434 85 L N 1.495 122.473 121.223 -0.408 0.000 2.081 85 L HA -0.167 4.173 4.340 0.000 0.000 0.212 85 L C 1.729 178.490 176.870 -0.182 0.000 1.080 85 L CA 1.740 56.419 54.840 -0.268 0.000 0.754 85 L CB -0.415 41.564 42.059 -0.134 0.000 0.893 85 L HN 0.268 nan 8.230 nan 0.000 0.433 86 E N -1.497 118.639 120.200 -0.106 0.000 2.268 86 E HA -0.202 4.148 4.350 0.000 0.000 0.195 86 E C 1.016 177.645 176.600 0.048 0.000 0.995 86 E CA 1.163 57.547 56.400 -0.026 0.000 0.836 86 E CB -0.181 29.525 29.700 0.011 0.000 0.763 86 E HN 0.824 nan 8.360 nan 0.000 0.491 87 Y N -2.421 117.866 120.300 -0.022 0.000 2.571 87 Y HA 0.360 4.910 4.550 0.000 0.000 0.275 87 Y C 1.026 176.912 175.900 -0.023 0.000 1.179 87 Y CA -0.319 57.770 58.100 -0.020 0.000 1.242 87 Y CB 0.111 38.566 38.460 -0.008 0.000 1.126 87 Y HN -0.205 nan 8.280 nan 0.000 0.524 88 V N -0.565 119.355 119.914 0.009 0.000 3.294 88 V HA 0.230 4.350 4.120 0.000 0.000 0.255 88 V C 0.270 176.347 176.094 -0.028 0.000 1.528 88 V CA -0.255 62.035 62.300 -0.016 0.000 1.086 88 V CB 0.580 32.335 31.823 -0.112 0.000 0.906 88 V HN 0.196 nan 8.190 nan 0.000 0.433 89 L N 1.822 123.019 121.223 -0.044 0.000 2.313 89 L HA 0.500 4.840 4.340 0.000 0.000 0.268 89 L C -2.114 174.739 176.870 -0.029 0.000 1.010 89 L CA -1.701 53.116 54.840 -0.039 0.000 0.814 89 L CB 2.159 44.187 42.059 -0.051 0.000 1.304 89 L HN -0.039 nan 8.230 nan 0.000 0.441 90 P HA 0.095 nan 4.420 nan 0.000 0.235 90 P C 0.716 177.997 177.300 -0.030 0.000 1.725 90 P CA 0.172 63.257 63.100 -0.025 0.000 0.894 90 P CB -0.394 31.292 31.700 -0.024 0.000 1.704 91 I N -2.167 118.374 120.570 -0.048 0.000 3.578 91 I HA 0.056 4.226 4.170 0.000 0.000 0.295 91 I C 1.527 177.564 176.117 -0.133 0.000 1.280 91 I CA -0.357 60.906 61.300 -0.061 0.000 1.347 91 I CB -0.550 37.418 38.000 -0.053 0.000 1.051 91 I HN -0.053 nan 8.210 nan 0.000 0.460 92 R N 1.346 121.741 120.500 -0.175 0.000 2.523 92 R HA 0.352 4.692 4.340 0.000 0.000 0.216 92 R C -0.760 175.349 176.300 -0.319 0.000 1.279 92 R CA -0.602 55.263 56.100 -0.392 0.000 1.015 92 R CB -0.239 29.882 30.300 -0.297 0.000 1.756 92 R HN 0.056 nan 8.270 nan 0.000 0.528 93 Y N -0.460 119.864 120.300 0.040 0.000 2.354 93 Y HA 0.317 4.867 4.550 0.000 0.000 0.322 93 Y C 0.745 176.668 175.900 0.038 0.000 1.253 93 Y CA -0.753 57.370 58.100 0.038 0.000 1.272 93 Y CB 1.840 40.319 38.460 0.032 0.000 1.255 93 Y HN 0.528 nan 8.280 nan 0.000 0.500 94 T N -0.948 113.732 114.554 0.210 0.000 2.586 94 T HA 0.233 4.583 4.350 0.000 0.000 0.224 94 T C 0.118 174.885 174.700 0.112 0.000 0.878 94 T CA -0.303 61.874 62.100 0.129 0.000 1.153 94 T CB 0.500 69.431 68.868 0.105 0.000 1.777 94 T HN 0.690 nan 8.240 nan 0.000 0.522 95 E N 0.352 120.604 120.200 0.087 0.000 5.142 95 E HA -0.308 4.042 4.350 0.000 0.000 0.169 95 E C 1.413 178.051 176.600 0.063 0.000 1.322 95 E CA 2.263 58.704 56.400 0.069 0.000 2.174 95 E CB -1.251 28.484 29.700 0.058 0.000 1.883 95 E HN 0.737 nan 8.360 nan 0.000 0.358 96 E N -0.155 120.085 120.200 0.066 0.000 2.013 96 E HA -0.192 4.158 4.350 0.000 0.000 0.202 96 E C 1.818 178.454 176.600 0.059 0.000 1.018 96 E CA 2.154 58.587 56.400 0.056 0.000 0.834 96 E CB -0.251 29.484 29.700 0.058 0.000 0.770 96 E HN 0.428 nan 8.360 nan 0.000 0.459 97 V N -0.444 119.511 119.914 0.068 0.000 3.490 97 V HA 0.060 4.180 4.120 0.000 0.000 0.315 97 V C 1.417 177.585 176.094 0.124 0.000 1.284 97 V CA 0.468 62.821 62.300 0.088 0.000 1.233 97 V CB -0.048 31.821 31.823 0.078 0.000 1.101 97 V HN 0.012 nan 8.190 nan 0.000 0.425 98 E N 1.508 121.764 120.200 0.094 0.000 2.077 98 E HA -0.187 4.163 4.350 0.000 0.000 0.193 98 E C 2.232 178.885 176.600 0.088 0.000 0.989 98 E CA 1.763 58.212 56.400 0.082 0.000 0.800 98 E CB -0.326 29.412 29.700 0.064 0.000 0.746 98 E HN 0.777 nan 8.360 nan 0.000 0.452 99 Q N -1.230 118.630 119.800 0.100 0.000 2.135 99 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 99 Q C 1.907 177.989 176.000 0.137 0.000 0.981 99 Q CA 1.253 57.117 55.803 0.101 0.000 0.856 99 Q CB -0.221 28.579 28.738 0.103 0.000 0.902 99 Q HN 0.276 nan 8.270 nan 0.000 0.425 100 F N 1.098 121.055 119.950 0.011 0.000 2.163 100 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 100 F C 2.441 178.246 175.800 0.008 0.000 1.094 100 F CA 1.064 59.069 58.000 0.009 0.000 1.290 100 F CB -0.060 38.945 39.000 0.009 0.000 1.017 100 F HN -0.098 nan 8.300 nan 0.000 0.483 101 R N 0.236 120.782 120.500 0.077 0.000 2.080 101 R HA -0.118 4.222 4.340 0.000 0.000 0.236 101 R C 0.710 176.974 176.300 -0.059 0.000 1.137 101 R CA 1.701 57.803 56.100 0.003 0.000 0.943 101 R CB -1.057 29.270 30.300 0.045 0.000 0.846 101 R HN 0.227 nan 8.270 nan 0.000 0.431 102 T N 0.000 114.535 114.554 -0.031 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 102 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658