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 3fpr_1_A DATA FIRST_RESID 7 DATA SEQUENCE GDLGGcPFLV AENKTGYPTI VAcKQDcNGT TETAPNGTRc FSIGDEGLRR DATA SEQUENCE MTANLPYDcP LGQcSNGDcI PKETYEVcYR RNWRD 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 7 G C 0.000 174.901 174.900 0.001 0.000 0.946 7 G CA 0.000 45.101 45.100 0.002 0.000 0.502 8 D N -1.932 118.470 120.400 0.002 0.000 3.052 8 D HA -0.146 4.494 4.640 0.001 0.000 0.169 8 D C -0.018 176.282 176.300 0.001 0.000 0.761 8 D CA 0.297 54.297 54.000 0.001 0.000 0.897 8 D CB -1.387 39.413 40.800 -0.001 0.000 1.156 8 D HN 0.469 nan 8.370 nan 0.000 0.431 9 L N 1.137 122.362 121.223 0.003 0.000 2.276 9 L HA 0.628 4.968 4.340 0.001 0.000 0.286 9 L C 1.772 178.646 176.870 0.006 0.000 1.061 9 L CA 0.497 55.339 54.840 0.003 0.000 0.807 9 L CB 0.998 43.060 42.059 0.005 0.000 1.177 9 L HN 0.304 nan 8.230 nan 0.000 0.429 10 G N 2.538 111.340 108.800 0.003 0.000 2.562 10 G HA2 0.032 3.993 3.960 0.001 0.000 0.250 10 G HA3 0.032 3.993 3.960 0.001 0.000 0.250 10 G C 0.579 175.483 174.900 0.008 0.000 1.269 10 G CA -0.118 44.985 45.100 0.006 0.000 0.919 10 G HN 1.362 nan 8.290 nan 0.000 0.574 11 G N -3.105 105.707 108.800 0.020 0.000 2.307 11 G HA2 -0.008 3.952 3.960 0.001 0.000 0.210 11 G HA3 -0.008 3.952 3.960 0.001 0.000 0.210 11 G C 1.008 175.923 174.900 0.025 0.000 1.005 11 G CA 0.696 45.809 45.100 0.023 0.000 0.634 11 G HN 2.042 nan 8.290 nan 0.000 0.496 12 c N 4.592 123.193 118.600 0.003 0.000 2.517 12 c HA 0.440 5.011 4.570 0.001 0.000 0.403 12 c C -0.613 173.485 174.090 0.014 0.000 1.467 12 c CA -0.180 56.137 56.329 -0.020 0.000 1.542 12 c CB 0.104 42.570 42.510 -0.074 0.000 2.482 12 c HN 0.505 nan 8.230 nan 0.000 0.610 13 P HA 0.343 nan 4.420 nan 0.000 0.278 13 P C -0.828 176.534 177.300 0.103 0.000 1.266 13 P CA -0.409 62.771 63.100 0.134 0.000 0.807 13 P CB 0.536 32.295 31.700 0.099 0.000 1.094 14 F N -0.320 119.628 119.950 -0.003 0.000 2.404 14 F HA 0.292 4.820 4.527 0.001 0.000 0.345 14 F C 1.037 176.841 175.800 0.007 0.000 1.110 14 F CA -0.424 57.576 58.000 0.000 0.000 1.130 14 F CB 0.322 39.319 39.000 -0.005 0.000 1.129 14 F HN 0.047 nan 8.300 nan 0.000 0.500 15 L N 4.137 125.435 121.223 0.125 0.000 2.456 15 L HA 0.321 4.661 4.340 0.001 0.000 0.272 15 L C -0.280 176.670 176.870 0.133 0.000 1.189 15 L CA -0.372 54.527 54.840 0.097 0.000 0.846 15 L CB 0.539 42.630 42.059 0.053 0.000 1.111 15 L HN 0.455 nan 8.230 nan 0.000 0.475 16 V N 0.928 120.909 119.914 0.112 0.000 2.735 16 V HA 0.872 4.992 4.120 0.001 0.000 0.310 16 V C -0.044 176.135 176.094 0.140 0.000 1.061 16 V CA -0.820 61.552 62.300 0.121 0.000 0.913 16 V CB 1.455 33.324 31.823 0.077 0.000 1.005 16 V HN 0.816 nan 8.190 nan 0.000 0.428 17 A N 3.359 126.305 122.820 0.209 0.000 2.257 17 A HA 0.869 5.189 4.320 0.001 0.000 0.289 17 A C -0.025 177.719 177.584 0.267 0.000 1.095 17 A CA -0.556 51.621 52.037 0.233 0.000 0.836 17 A CB 0.699 19.854 19.000 0.259 0.000 1.111 17 A HN 0.997 nan 8.150 nan 0.000 0.497 18 E N -0.288 120.077 120.200 0.276 0.000 2.393 18 E HA 0.279 4.629 4.350 0.001 0.000 0.273 18 E C -0.939 175.886 176.600 0.375 0.000 0.918 18 E CA -1.032 55.536 56.400 0.281 0.000 0.773 18 E CB 1.598 31.405 29.700 0.179 0.000 1.275 18 E HN 0.797 nan 8.360 nan 0.000 0.451 19 N N 0.786 119.708 118.700 0.371 0.000 2.322 19 N HA 0.005 4.746 4.740 0.001 0.000 0.270 19 N C 0.653 176.305 175.510 0.236 0.000 1.286 19 N CA -0.244 53.032 53.050 0.376 0.000 0.948 19 N CB 0.542 39.212 38.487 0.304 0.000 1.164 19 N HN 0.432 nan 8.380 nan 0.000 0.551 20 K N -1.579 118.929 120.400 0.179 0.000 2.152 20 K HA -0.123 4.198 4.320 0.001 0.000 0.206 20 K C 0.984 177.491 176.600 -0.155 0.000 1.048 20 K CA 1.854 58.017 56.287 -0.207 0.000 0.933 20 K CB -0.380 32.090 32.500 -0.051 0.000 0.721 20 K HN 0.834 nan 8.250 nan 0.000 0.447 21 T N -4.066 110.481 114.554 -0.012 0.000 3.086 21 T HA 0.251 4.602 4.350 0.001 0.000 0.250 21 T C 1.032 175.753 174.700 0.036 0.000 1.074 21 T CA 0.359 62.460 62.100 0.002 0.000 0.988 21 T CB 0.814 69.698 68.868 0.027 0.000 0.988 21 T HN 0.330 nan 8.240 nan 0.000 0.530 22 G N 0.528 109.368 108.800 0.066 0.000 2.192 22 G HA2 -0.220 3.740 3.960 0.001 0.000 0.193 22 G HA3 -0.220 3.740 3.960 0.001 0.000 0.193 22 G C -0.205 174.766 174.900 0.117 0.000 0.999 22 G CA -0.300 44.841 45.100 0.069 0.000 0.659 22 G HN 0.657 nan 8.290 nan 0.000 0.503 23 Y N 3.909 124.244 120.300 0.058 0.000 2.569 23 Y HA 0.464 5.014 4.550 0.001 0.000 0.332 23 Y C -1.748 174.207 175.900 0.092 0.000 1.120 23 Y CA -1.177 56.962 58.100 0.064 0.000 1.416 23 Y CB 0.977 39.475 38.460 0.063 0.000 1.210 23 Y HN 0.148 nan 8.280 nan 0.000 0.528 24 P HA 0.258 nan 4.420 nan 0.000 0.286 24 P C -1.300 175.858 177.300 -0.236 0.000 1.261 24 P CA -0.438 62.539 63.100 -0.205 0.000 0.821 24 P CB 1.819 33.405 31.700 -0.190 0.000 1.013 25 T N 3.043 117.593 114.554 -0.008 0.000 2.921 25 T HA 0.440 4.791 4.350 0.001 0.000 0.297 25 T C 0.422 175.124 174.700 0.005 0.000 1.013 25 T CA -0.576 61.479 62.100 -0.075 0.000 0.990 25 T CB 0.704 69.408 68.868 -0.273 0.000 1.023 25 T HN 0.365 nan 8.240 nan 0.000 0.447 26 I N 1.172 121.718 120.570 -0.039 0.000 2.836 26 I HA 0.361 4.531 4.170 0.001 0.000 0.285 26 I C 1.188 177.371 176.117 0.110 0.000 1.174 26 I CA -0.508 60.831 61.300 0.064 0.000 1.405 26 I CB 0.673 38.700 38.000 0.044 0.000 1.385 26 I HN 0.477 nan 8.210 nan 0.000 0.594 27 V N 1.280 121.300 119.914 0.176 0.000 3.578 27 V HA 0.677 4.798 4.120 0.001 0.000 0.290 27 V C 0.594 176.776 176.094 0.145 0.000 1.376 27 V CA 0.513 62.921 62.300 0.181 0.000 1.083 27 V CB -0.707 31.215 31.823 0.164 0.000 0.911 27 V HN 1.016 nan 8.190 nan 0.000 0.433 28 A N -1.541 121.386 122.820 0.178 0.000 2.594 28 A HA 0.626 4.946 4.320 0.001 0.000 0.295 28 A C -0.135 177.612 177.584 0.273 0.000 1.071 28 A CA 0.239 52.377 52.037 0.169 0.000 0.685 28 A CB 1.202 20.270 19.000 0.113 0.000 1.285 28 A HN 0.149 nan 8.150 nan 0.000 0.405 29 c N 0.417 119.139 118.600 0.203 0.000 2.906 29 c HA 0.387 4.957 4.570 0.001 0.000 0.274 29 c C 0.757 175.024 174.090 0.295 0.000 1.257 29 c CA 0.409 56.858 56.329 0.199 0.000 1.695 29 c CB -1.707 40.849 42.510 0.076 0.000 1.958 29 c HN 0.773 nan 8.230 nan 0.000 0.619 30 K N 1.068 121.637 120.400 0.282 0.000 2.556 30 K HA 0.614 4.934 4.320 0.001 0.000 0.274 30 K C -1.575 175.015 176.600 -0.016 0.000 0.966 30 K CA -0.506 55.897 56.287 0.194 0.000 0.865 30 K CB 1.155 33.716 32.500 0.102 0.000 1.444 30 K HN 0.297 nan 8.250 nan 0.000 0.433 31 Q N 0.362 120.083 119.800 -0.132 0.000 2.575 31 Q HA 0.363 4.704 4.340 0.001 0.000 0.290 31 Q C -1.953 173.967 176.000 -0.133 0.000 0.963 31 Q CA -1.018 54.659 55.803 -0.210 0.000 0.783 31 Q CB 1.957 30.426 28.738 -0.449 0.000 1.467 31 Q HN 0.623 nan 8.270 nan 0.000 0.402 32 D N 0.285 120.620 120.400 -0.108 0.000 2.233 32 D HA 0.376 5.017 4.640 0.001 0.000 0.240 32 D C -1.542 174.711 176.300 -0.080 0.000 1.074 32 D CA -0.347 53.610 54.000 -0.071 0.000 0.838 32 D CB 1.564 42.336 40.800 -0.048 0.000 1.124 32 D HN 0.675 nan 8.370 nan 0.000 0.475 33 c N 5.466 124.029 118.600 -0.062 0.000 2.301 33 c HA 0.484 5.055 4.570 0.001 0.000 0.313 33 c C 0.395 174.465 174.090 -0.033 0.000 1.121 33 c CA -0.583 55.713 56.329 -0.054 0.000 1.507 33 c CB -1.668 40.812 42.510 -0.051 0.000 1.975 33 c HN 0.881 nan 8.230 nan 0.000 0.425 34 N N 3.326 122.007 118.700 -0.031 0.000 2.727 34 N HA -0.151 4.589 4.740 0.001 0.000 0.249 34 N C 0.939 176.438 175.510 -0.018 0.000 1.048 34 N CA 2.078 55.115 53.050 -0.022 0.000 0.714 34 N CB -1.054 37.422 38.487 -0.018 0.000 0.959 34 N HN 1.852 nan 8.380 nan 0.000 0.544 35 G N -3.015 105.774 108.800 -0.019 0.000 2.241 35 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 35 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 35 G C 0.286 175.180 174.900 -0.011 0.000 0.998 35 G CA 0.412 45.504 45.100 -0.014 0.000 0.621 35 G HN 0.692 nan 8.290 nan 0.000 0.519 36 T N 2.815 117.362 114.554 -0.011 0.000 2.749 36 T HA 0.525 4.876 4.350 0.001 0.000 0.295 36 T C 0.451 175.147 174.700 -0.006 0.000 0.936 36 T CA 0.562 62.659 62.100 -0.005 0.000 1.060 36 T CB 1.275 70.143 68.868 -0.001 0.000 0.904 36 T HN 0.266 nan 8.240 nan 0.000 0.500 37 T N 4.943 119.498 114.554 0.002 0.000 2.869 37 T HA 0.241 4.592 4.350 0.001 0.000 0.295 37 T C 0.223 174.941 174.700 0.032 0.000 0.987 37 T CA -0.532 61.573 62.100 0.008 0.000 1.109 37 T CB 0.564 69.441 68.868 0.013 0.000 0.932 37 T HN 0.530 nan 8.240 nan 0.000 0.518 38 E N 1.722 121.952 120.200 0.049 0.000 2.187 38 E HA 0.461 4.812 4.350 0.001 0.000 0.268 38 E C -0.811 175.928 176.600 0.231 0.000 0.896 38 E CA -0.809 55.672 56.400 0.135 0.000 0.766 38 E CB 1.719 31.520 29.700 0.167 0.000 1.142 38 E HN 0.406 nan 8.360 nan 0.000 0.408 39 T N 1.514 116.185 114.554 0.195 0.000 2.824 39 T HA 0.486 4.837 4.350 0.001 0.000 0.282 39 T C -0.252 174.494 174.700 0.077 0.000 0.993 39 T CA -0.647 61.549 62.100 0.161 0.000 0.967 39 T CB 1.474 70.389 68.868 0.078 0.000 0.960 39 T HN 0.563 nan 8.240 nan 0.000 0.441 40 A N 4.528 127.351 122.820 0.004 0.000 2.386 40 A HA 0.606 4.927 4.320 0.001 0.000 0.248 40 A C -2.318 175.210 177.584 -0.093 0.000 1.082 40 A CA -1.256 50.673 52.037 -0.180 0.000 0.789 40 A CB -0.468 18.350 19.000 -0.303 0.000 1.025 40 A HN 0.521 nan 8.150 nan 0.000 0.490 41 P HA 0.041 nan 4.420 nan 0.000 0.265 41 P C -0.479 176.786 177.300 -0.057 0.000 1.193 41 P CA -0.135 62.925 63.100 -0.067 0.000 0.765 41 P CB 0.295 31.951 31.700 -0.073 0.000 0.823 42 N N 1.953 120.631 118.700 -0.037 0.000 2.356 42 N HA 0.159 4.899 4.740 0.001 0.000 0.252 42 N C 1.644 177.132 175.510 -0.037 0.000 1.241 42 N CA 1.707 54.739 53.050 -0.031 0.000 0.861 42 N CB -0.190 38.285 38.487 -0.020 0.000 1.075 42 N HN 0.746 nan 8.380 nan 0.000 0.461 43 G N 0.634 109.412 108.800 -0.037 0.000 2.195 43 G HA2 -0.294 3.667 3.960 0.001 0.000 0.246 43 G HA3 -0.294 3.667 3.960 0.001 0.000 0.246 43 G C 0.181 175.050 174.900 -0.051 0.000 0.984 43 G CA 0.424 45.501 45.100 -0.039 0.000 0.633 43 G HN 0.643 nan 8.290 nan 0.000 0.525 44 T N 1.673 116.187 114.554 -0.065 0.000 2.902 44 T HA 0.340 4.691 4.350 0.001 0.000 0.301 44 T C 0.799 175.445 174.700 -0.090 0.000 1.012 44 T CA 0.167 62.215 62.100 -0.086 0.000 1.151 44 T CB 1.064 69.859 68.868 -0.120 0.000 0.946 44 T HN 0.549 nan 8.240 nan 0.000 0.542 45 R N 1.572 122.014 120.500 -0.096 0.000 2.570 45 R HA 0.314 4.655 4.340 0.001 0.000 0.277 45 R C -0.078 176.112 176.300 -0.184 0.000 1.039 45 R CA -0.175 55.847 56.100 -0.131 0.000 1.065 45 R CB -0.183 30.047 30.300 -0.115 0.000 0.964 45 R HN 0.925 nan 8.270 nan 0.000 0.428 46 c N 1.664 120.129 118.600 -0.224 0.000 3.291 46 c HA 0.633 5.204 4.570 0.001 0.000 0.316 46 c C -0.978 172.914 174.090 -0.330 0.000 1.391 46 c CA -1.444 54.744 56.329 -0.234 0.000 1.394 46 c CB 0.890 43.354 42.510 -0.078 0.000 1.744 46 c HN 0.706 nan 8.230 nan 0.000 0.461 47 F N 1.610 121.578 119.950 0.030 0.000 2.458 47 F HA 0.474 5.002 4.527 0.002 0.000 0.336 47 F C 1.160 176.972 175.800 0.019 0.000 1.114 47 F CA -0.445 57.569 58.000 0.023 0.000 0.987 47 F CB 1.894 40.916 39.000 0.037 0.000 1.130 47 F HN 0.749 nan 8.300 nan 0.000 0.458 48 S N 3.549 119.372 115.700 0.205 0.000 3.811 48 S HA 0.181 4.651 4.470 0.001 0.000 0.205 48 S C 0.726 175.388 174.600 0.102 0.000 1.445 48 S CA -0.417 57.851 58.200 0.114 0.000 1.097 48 S CB -1.005 62.235 63.200 0.067 0.000 1.350 48 S HN 0.720 nan 8.310 nan 0.000 0.471 49 I N -2.389 118.248 120.570 0.113 0.000 4.312 49 I HA 0.553 4.724 4.170 0.001 0.000 0.324 49 I C 0.839 176.980 176.117 0.041 0.000 1.298 49 I CA -0.119 61.217 61.300 0.059 0.000 1.231 49 I CB -0.212 37.801 38.000 0.023 0.000 1.152 49 I HN 0.541 nan 8.210 nan 0.000 0.421 50 G N 2.257 111.093 108.800 0.061 0.000 2.758 50 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 50 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 50 G C -0.272 174.646 174.900 0.029 0.000 1.389 50 G CA 0.063 45.188 45.100 0.042 0.000 0.845 50 G HN 0.274 nan 8.290 nan 0.000 0.572 51 D N 0.743 121.152 120.400 0.015 0.000 2.123 51 D HA -0.003 4.637 4.640 0.001 0.000 0.196 51 D C 2.682 178.978 176.300 -0.006 0.000 0.992 51 D CA 2.678 56.680 54.000 0.003 0.000 0.833 51 D CB -0.541 40.248 40.800 -0.018 0.000 0.954 51 D HN 1.004 nan 8.370 nan 0.000 0.455 52 E N 0.935 121.129 120.200 -0.010 0.000 2.058 52 E HA -0.117 4.233 4.350 0.001 0.000 0.194 52 E C 2.333 178.915 176.600 -0.029 0.000 0.997 52 E CA 1.698 58.088 56.400 -0.017 0.000 0.801 52 E CB -1.522 28.170 29.700 -0.013 0.000 0.746 52 E HN 0.377 nan 8.360 nan 0.000 0.450 53 G N 0.210 108.992 108.800 -0.030 0.000 2.440 53 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 53 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 53 G C 1.706 176.546 174.900 -0.100 0.000 1.154 53 G CA 0.988 46.051 45.100 -0.061 0.000 0.767 53 G HN 0.417 nan 8.290 nan 0.000 0.552 54 L N 0.353 121.540 121.223 -0.060 0.000 2.046 54 L HA -0.019 4.322 4.340 0.001 0.000 0.208 54 L C 3.039 179.870 176.870 -0.065 0.000 1.077 54 L CA 1.478 56.281 54.840 -0.063 0.000 0.747 54 L CB -0.436 41.623 42.059 0.000 0.000 0.896 54 L HN 0.257 nan 8.230 nan 0.000 0.432 55 R N -0.571 119.905 120.500 -0.040 0.000 2.152 55 R HA -0.136 4.204 4.340 0.001 0.000 0.232 55 R C 2.093 178.369 176.300 -0.040 0.000 1.117 55 R CA 0.912 56.996 56.100 -0.027 0.000 0.981 55 R CB -0.178 30.113 30.300 -0.015 0.000 0.870 55 R HN 0.457 nan 8.270 nan 0.000 0.451 56 R N 0.058 120.517 120.500 -0.069 0.000 2.236 56 R HA 0.090 4.431 4.340 0.001 0.000 0.208 56 R C 0.564 176.792 176.300 -0.121 0.000 1.036 56 R CA 0.344 56.399 56.100 -0.075 0.000 1.001 56 R CB -0.025 30.228 30.300 -0.079 0.000 0.896 56 R HN 0.133 nan 8.270 nan 0.000 0.464 57 M N 1.274 120.747 119.600 -0.212 0.000 2.219 57 M HA 0.046 4.526 4.480 0.001 0.000 0.353 57 M C 0.040 176.324 176.300 -0.026 0.000 1.304 57 M CA 0.380 55.473 55.300 -0.344 0.000 1.115 57 M CB 1.277 33.542 32.600 -0.559 0.000 1.664 57 M HN -0.108 nan 8.290 nan 0.000 0.459 58 T N 3.077 117.729 114.554 0.163 0.000 2.902 58 T HA 0.253 4.604 4.350 0.001 0.000 0.301 58 T C 0.438 175.259 174.700 0.202 0.000 1.012 58 T CA -0.506 61.703 62.100 0.183 0.000 1.151 58 T CB 0.390 69.378 68.868 0.199 0.000 0.946 58 T HN 0.752 nan 8.240 nan 0.000 0.542 59 A N 3.996 126.896 122.820 0.134 0.000 2.540 59 A HA 0.268 4.589 4.320 0.001 0.000 0.239 59 A C 1.196 178.877 177.584 0.162 0.000 1.061 59 A CA -0.438 51.680 52.037 0.135 0.000 0.758 59 A CB -0.251 18.804 19.000 0.092 0.000 0.991 59 A HN 0.957 nan 8.150 nan 0.000 0.502 60 N N -1.250 117.576 118.700 0.209 0.000 2.863 60 N HA -0.152 4.589 4.740 0.001 0.000 0.245 60 N C -0.483 175.222 175.510 0.325 0.000 1.001 60 N CA 1.392 54.575 53.050 0.223 0.000 0.901 60 N CB -1.522 37.020 38.487 0.092 0.000 1.124 60 N HN 0.642 nan 8.380 nan 0.000 0.582 61 L N 1.769 123.164 121.223 0.288 0.000 2.325 61 L HA 0.445 4.786 4.340 0.001 0.000 0.279 61 L C -1.815 174.977 176.870 -0.130 0.000 1.054 61 L CA -1.569 53.328 54.840 0.095 0.000 0.804 61 L CB 1.505 43.535 42.059 -0.048 0.000 1.200 61 L HN -0.188 nan 8.230 nan 0.000 0.436 62 P HA 0.171 nan 4.420 nan 0.000 0.280 62 P C -1.653 175.257 177.300 -0.649 0.000 1.244 62 P CA -0.018 62.652 63.100 -0.717 0.000 0.784 62 P CB 0.617 32.071 31.700 -0.409 0.000 0.913 63 Y N 0.103 120.150 120.300 -0.421 0.000 2.499 63 Y HA 0.267 4.817 4.550 0.001 0.000 0.347 63 Y C 0.504 176.258 175.900 -0.244 0.000 0.987 63 Y CA -0.645 57.299 58.100 -0.261 0.000 1.044 63 Y CB 1.383 39.713 38.460 -0.216 0.000 1.245 63 Y HN 0.235 nan 8.280 nan 0.000 0.461 64 D N 1.850 122.239 120.400 -0.017 0.000 2.365 64 D HA 0.234 4.875 4.640 0.001 0.000 0.237 64 D C -0.881 175.448 176.300 0.048 0.000 1.190 64 D CA 0.088 54.077 54.000 -0.019 0.000 0.867 64 D CB 0.373 41.121 40.800 -0.086 0.000 1.050 64 D HN 0.384 nan 8.370 nan 0.000 0.491 65 c N 5.263 123.833 118.600 -0.052 0.000 2.330 65 c HA 0.364 4.935 4.570 0.001 0.000 0.344 65 c C -1.925 172.221 174.090 0.093 0.000 1.273 65 c CA -1.571 54.646 56.329 -0.186 0.000 1.879 65 c CB 0.875 42.805 42.510 -0.966 0.000 2.376 65 c HN 0.451 nan 8.230 nan 0.000 0.534 66 P HA 0.188 nan 4.420 nan 0.000 0.276 66 P C -0.672 176.731 177.300 0.171 0.000 1.243 66 P CA 0.299 63.401 63.100 0.003 0.000 0.768 66 P CB 0.592 32.309 31.700 0.028 0.000 0.856 67 L N 2.922 124.177 121.223 0.053 0.000 2.418 67 L HA 0.647 4.987 4.340 0.001 0.000 0.265 67 L C 1.282 178.138 176.870 -0.022 0.000 1.143 67 L CA 0.304 55.196 54.840 0.086 0.000 0.809 67 L CB 0.832 42.905 42.059 0.023 0.000 1.124 67 L HN 0.554 nan 8.230 nan 0.000 0.456 68 G N 1.243 110.016 108.800 -0.045 0.000 2.749 68 G HA2 0.502 4.463 3.960 0.001 0.000 0.300 68 G HA3 0.502 4.463 3.960 0.001 0.000 0.300 68 G C -2.055 172.806 174.900 -0.065 0.000 1.352 68 G CA -0.335 44.737 45.100 -0.046 0.000 0.789 68 G HN 0.446 nan 8.290 nan 0.000 0.509 69 Q N -1.124 118.647 119.800 -0.048 0.000 2.315 69 Q HA 0.464 4.805 4.340 0.001 0.000 0.273 69 Q C -1.074 174.905 176.000 -0.035 0.000 1.053 69 Q CA -0.657 55.116 55.803 -0.050 0.000 0.817 69 Q CB 2.204 30.917 28.738 -0.043 0.000 1.326 69 Q HN 0.686 nan 8.270 nan 0.000 0.423 70 c N 1.930 120.507 118.600 -0.040 0.000 2.637 70 c HA 0.510 5.080 4.570 0.001 0.000 0.418 70 c C 0.358 174.437 174.090 -0.020 0.000 1.319 70 c CA -0.009 56.304 56.329 -0.026 0.000 1.949 70 c CB 0.100 42.588 42.510 -0.037 0.000 2.639 70 c HN 0.617 nan 8.230 nan 0.000 0.594 71 S N 3.409 119.104 115.700 -0.008 0.000 2.736 71 S HA 0.338 4.808 4.470 0.001 0.000 0.285 71 S C -0.353 174.248 174.600 0.002 0.000 1.163 71 S CA -0.475 57.721 58.200 -0.006 0.000 1.025 71 S CB 0.030 63.226 63.200 -0.006 0.000 1.030 71 S HN 0.871 nan 8.310 nan 0.000 0.486 72 N N 3.152 121.854 118.700 0.003 0.000 2.714 72 N HA -0.199 4.541 4.740 0.001 0.000 0.252 72 N C 0.880 176.401 175.510 0.019 0.000 1.014 72 N CA 1.660 54.715 53.050 0.010 0.000 0.735 72 N CB -1.549 36.942 38.487 0.007 0.000 0.924 72 N HN 1.553 nan 8.380 nan 0.000 0.540 73 G N -1.531 107.284 108.800 0.027 0.000 2.179 73 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 73 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 73 G C -0.506 174.422 174.900 0.047 0.000 0.977 73 G CA 0.469 45.598 45.100 0.047 0.000 0.641 73 G HN 0.511 nan 8.290 nan 0.000 0.533 74 D N -0.450 119.968 120.400 0.031 0.000 2.362 74 D HA 0.487 5.127 4.640 0.001 0.000 0.247 74 D C 0.034 176.347 176.300 0.022 0.000 1.050 74 D CA -0.350 53.667 54.000 0.028 0.000 0.839 74 D CB 1.517 42.328 40.800 0.019 0.000 1.283 74 D HN 0.177 nan 8.370 nan 0.000 0.477 75 c N 5.038 123.655 118.600 0.027 0.000 2.383 75 c HA 0.285 4.856 4.570 0.001 0.000 0.350 75 c C -0.111 173.985 174.090 0.010 0.000 1.173 75 c CA -0.723 55.616 56.329 0.017 0.000 1.645 75 c CB -1.684 40.845 42.510 0.032 0.000 2.221 75 c HN 0.304 nan 8.230 nan 0.000 0.528 76 I N 9.088 129.657 120.570 -0.002 0.000 2.363 76 I HA 0.257 4.428 4.170 0.001 0.000 0.292 76 I C -1.749 174.359 176.117 -0.015 0.000 1.075 76 I CA -2.820 58.477 61.300 -0.005 0.000 1.333 76 I CB 0.359 38.354 38.000 -0.008 0.000 1.415 76 I HN 0.411 nan 8.210 nan 0.000 0.502 77 P HA 0.123 nan 4.420 nan 0.000 0.268 77 P C 0.485 177.755 177.300 -0.049 0.000 1.205 77 P CA -0.246 62.832 63.100 -0.036 0.000 0.771 77 P CB 0.857 32.537 31.700 -0.033 0.000 0.858 78 K N 1.758 122.113 120.400 -0.075 0.000 2.393 78 K HA -0.003 4.318 4.320 0.001 0.000 0.193 78 K C 0.054 176.601 176.600 -0.087 0.000 1.026 78 K CA 0.307 56.552 56.287 -0.070 0.000 1.064 78 K CB 0.137 32.596 32.500 -0.069 0.000 0.833 78 K HN 0.431 nan 8.250 nan 0.000 0.521 79 E N 0.573 120.689 120.200 -0.139 0.000 3.070 79 E HA -0.144 4.207 4.350 0.001 0.000 0.285 79 E C -0.037 176.436 176.600 -0.211 0.000 0.972 79 E CA 1.274 57.585 56.400 -0.147 0.000 0.915 79 E CB -2.371 27.313 29.700 -0.027 0.000 1.466 79 E HN 0.554 nan 8.360 nan 0.000 0.432 80 T N -2.833 111.517 114.554 -0.340 0.000 2.926 80 T HA 0.768 5.119 4.350 0.001 0.000 0.289 80 T C -0.336 174.025 174.700 -0.565 0.000 1.054 80 T CA -0.725 61.223 62.100 -0.255 0.000 1.015 80 T CB 1.925 70.754 68.868 -0.066 0.000 1.167 80 T HN 0.074 nan 8.240 nan 0.000 0.526 81 Y N -0.953 119.390 120.300 0.072 0.000 2.524 81 Y HA 0.721 5.272 4.550 0.001 0.000 0.347 81 Y C -0.027 175.925 175.900 0.087 0.000 1.005 81 Y CA -0.996 57.150 58.100 0.078 0.000 1.025 81 Y CB 2.395 40.874 38.460 0.033 0.000 1.275 81 Y HN 0.942 nan 8.280 nan 0.000 0.460 82 E N 0.771 121.121 120.200 0.250 0.000 2.356 82 E HA 0.610 4.961 4.350 0.001 0.000 0.275 82 E C -1.783 174.858 176.600 0.070 0.000 0.904 82 E CA -0.860 55.654 56.400 0.190 0.000 0.757 82 E CB 2.296 32.182 29.700 0.310 0.000 1.232 82 E HN 0.459 nan 8.360 nan 0.000 0.442 83 V N 2.997 122.937 119.914 0.044 0.000 2.572 83 V HA 0.148 4.269 4.120 0.001 0.000 0.291 83 V C 0.437 176.482 176.094 -0.082 0.000 1.039 83 V CA -0.143 62.119 62.300 -0.064 0.000 1.055 83 V CB -0.031 31.762 31.823 -0.050 0.000 0.969 83 V HN 0.778 nan 8.190 nan 0.000 0.482 84 c N 5.031 123.477 118.600 -0.256 0.000 3.080 84 c HA 0.892 5.463 4.570 0.001 0.000 0.307 84 c C -1.228 172.707 174.090 -0.258 0.000 1.311 84 c CA -0.975 55.251 56.329 -0.172 0.000 1.533 84 c CB 1.495 43.765 42.510 -0.399 0.000 1.970 84 c HN 0.702 nan 8.230 nan 0.000 0.467 85 Y N -0.040 120.293 120.300 0.055 0.000 2.553 85 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 85 Y C 0.127 176.068 175.900 0.068 0.000 1.019 85 Y CA -0.677 57.480 58.100 0.095 0.000 1.032 85 Y CB 1.325 39.835 38.460 0.084 0.000 1.284 85 Y HN 0.901 nan 8.280 nan 0.000 0.466 86 R N 2.749 123.391 120.500 0.236 0.000 2.265 86 R HA 0.516 4.857 4.340 0.001 0.000 0.319 86 R C -1.156 175.238 176.300 0.157 0.000 1.006 86 R CA -0.680 55.509 56.100 0.148 0.000 0.880 86 R CB 0.600 30.948 30.300 0.080 0.000 1.077 86 R HN 0.635 nan 8.270 nan 0.000 0.454 87 R N 3.845 124.417 120.500 0.119 0.000 2.371 87 R HA 0.295 4.635 4.340 0.001 0.000 0.312 87 R C -0.723 175.622 176.300 0.076 0.000 0.980 87 R CA -0.910 55.237 56.100 0.079 0.000 0.867 87 R CB 1.221 31.549 30.300 0.046 0.000 1.163 87 R HN 0.680 nan 8.270 nan 0.000 0.492 88 N N 0.874 119.619 118.700 0.076 0.000 2.424 88 N HA 0.026 4.767 4.740 0.001 0.000 0.257 88 N C 0.973 176.559 175.510 0.127 0.000 1.250 88 N CA -0.241 52.875 53.050 0.111 0.000 0.946 88 N CB 0.951 39.504 38.487 0.109 0.000 1.175 88 N HN 0.554 nan 8.380 nan 0.000 0.477 89 W N 1.041 122.351 121.300 0.017 0.000 2.381 89 W HA -0.046 4.615 4.660 0.001 0.000 0.321 89 W C 2.452 178.977 176.519 0.011 0.000 1.196 89 W CA 1.501 58.853 57.345 0.012 0.000 1.304 89 W CB 0.160 29.626 29.460 0.010 0.000 1.166 89 W HN 0.510 nan 8.180 nan 0.000 0.473 90 R N -0.113 120.646 120.500 0.432 0.000 2.196 90 R HA 0.246 4.586 4.340 0.001 0.000 0.186 90 R C -0.222 176.173 176.300 0.158 0.000 1.163 90 R CA 1.655 57.936 56.100 0.302 0.000 1.146 90 R CB -0.283 30.267 30.300 0.416 0.000 1.113 90 R HN 0.116 nan 8.270 nan 0.000 0.513 91 D N 0.000 120.489 120.400 0.149 0.000 6.856 91 D HA 0.000 4.641 4.640 0.001 0.000 0.175 91 D CA 0.000 54.058 54.000 0.097 0.000 0.868 91 D CB 0.000 40.846 40.800 0.076 0.000 0.688 91 D HN 0.000 nan 8.370 nan 0.000 0.683