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 1pya_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDDDVLDGIV SYDRAETKNA YIGQINMTTA S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 E N 4.695 124.889 120.200 -0.010 0.000 2.153 2 E HA -0.192 nan 4.350 nan 0.000 0.194 2 E C 0.612 177.205 176.600 -0.012 0.000 0.988 2 E CA 2.397 58.791 56.400 -0.009 0.000 0.811 2 E CB -0.438 29.258 29.700 -0.008 0.000 0.746 2 E HN 0.491 8.846 8.360 -0.009 0.000 0.466 3 L N -1.560 119.654 121.223 -0.014 0.000 2.042 3 L HA -0.305 nan 4.340 nan 0.000 0.210 3 L C 1.163 178.021 176.870 -0.021 0.000 1.076 3 L CA 2.979 57.809 54.840 -0.017 0.000 0.749 3 L CB -0.151 41.896 42.059 -0.020 0.000 0.893 3 L HN -0.646 7.558 8.230 -0.013 0.018 0.432 4 D N -1.629 118.758 120.400 -0.022 0.000 2.182 4 D HA -0.361 nan 4.640 nan 0.000 0.201 4 D C 1.921 178.210 176.300 -0.019 0.000 0.986 4 D CA 3.769 57.755 54.000 -0.024 0.000 0.847 4 D CB -0.466 40.321 40.800 -0.023 0.000 0.942 4 D HN -0.409 7.835 8.370 -0.020 0.114 0.467 5 A N -0.602 122.210 122.820 -0.015 0.000 1.908 5 A HA -0.304 nan 4.320 nan 0.000 0.218 5 A C 1.903 179.479 177.584 -0.012 0.000 1.181 5 A CA 3.179 55.209 52.037 -0.012 0.000 0.627 5 A CB -0.647 18.348 19.000 -0.009 0.000 0.818 5 A HN -0.354 7.673 8.150 -0.014 0.115 0.445 6 K N -1.676 118.716 120.400 -0.013 0.000 2.025 6 K HA -0.260 nan 4.320 nan 0.000 0.207 6 K C 2.618 179.209 176.600 -0.015 0.000 1.049 6 K CA 2.674 58.953 56.287 -0.013 0.000 0.933 6 K CB -0.233 32.259 32.500 -0.013 0.000 0.714 6 K HN -0.747 7.403 8.250 -0.014 0.092 0.438 7 L N -0.836 120.375 121.223 -0.020 0.000 2.027 7 L HA -0.313 nan 4.340 nan 0.000 0.206 7 L C 1.870 178.727 176.870 -0.022 0.000 1.074 7 L CA 2.459 57.284 54.840 -0.025 0.000 0.745 7 L CB -0.560 41.478 42.059 -0.036 0.000 0.898 7 L HN -0.062 8.155 8.230 -0.021 0.000 0.433 8 N N -0.842 117.846 118.700 -0.019 0.000 2.205 8 N HA -0.348 nan 4.740 nan 0.000 0.186 8 N C 2.705 178.209 175.510 -0.011 0.000 1.015 8 N CA 2.923 55.964 53.050 -0.015 0.000 0.862 8 N CB -0.254 38.225 38.487 -0.013 0.000 0.986 8 N HN 0.246 8.614 8.380 -0.020 0.000 0.429 9 K N -0.103 120.291 120.400 -0.010 0.000 2.209 9 K HA -0.215 nan 4.320 nan 0.000 0.204 9 K C 0.764 177.360 176.600 -0.007 0.000 1.048 9 K CA 2.201 58.483 56.287 -0.008 0.000 0.940 9 K CB -0.352 32.144 32.500 -0.007 0.000 0.729 9 K HN -0.589 7.643 8.250 -0.011 0.011 0.451 10 L N -3.319 117.899 121.223 -0.009 0.000 2.592 10 L HA 0.098 nan 4.340 nan 0.000 0.227 10 L C 0.487 177.353 176.870 -0.007 0.000 1.127 10 L CA -0.189 54.646 54.840 -0.008 0.000 0.884 10 L CB 0.154 42.207 42.059 -0.010 0.000 1.065 10 L HN -0.378 7.686 8.230 -0.012 0.159 0.457 11 G N -1.984 106.812 108.800 -0.007 0.000 2.157 11 G HA2 -0.389 nan 3.960 nan 0.000 0.248 11 G HA3 -0.389 nan 3.960 nan 0.000 0.248 11 G C -0.501 174.394 174.900 -0.008 0.000 0.979 11 G CA 0.246 45.343 45.100 -0.005 0.000 0.650 11 G HN -0.309 7.773 8.290 -0.008 0.203 0.529 12 V N 2.079 121.984 119.914 -0.016 0.000 2.532 12 V HA 0.105 nan 4.120 nan 0.000 0.295 12 V C -1.506 174.569 176.094 -0.033 0.000 1.041 12 V CA -0.127 62.157 62.300 -0.027 0.000 0.926 12 V CB 0.929 32.728 31.823 -0.039 0.000 0.992 12 V HN -0.439 7.706 8.190 -0.017 0.035 0.457 13 D N 2.550 122.927 120.400 -0.039 0.000 2.523 13 D HA 0.221 nan 4.640 nan 0.000 0.236 13 D C -0.736 175.520 176.300 -0.075 0.000 1.094 13 D CA -1.532 52.442 54.000 -0.044 0.000 0.942 13 D CB 2.483 43.269 40.800 -0.023 0.000 1.447 13 D HN -0.092 8.256 8.370 -0.037 0.000 0.479 14 R N -1.788 118.665 120.500 -0.079 0.000 2.633 14 R HA 0.245 nan 4.340 nan 0.000 0.348 14 R C -0.381 175.880 176.300 -0.064 0.000 1.100 14 R CA -0.668 55.364 56.100 -0.113 0.000 1.068 14 R CB 0.129 30.360 30.300 -0.116 0.000 1.351 14 R HN 0.291 8.527 8.270 -0.058 0.000 0.575 15 I N 1.663 122.214 120.570 -0.031 0.000 2.496 15 I HA -0.113 nan 4.170 nan 0.000 0.285 15 I C -1.715 174.413 176.117 0.018 0.000 1.080 15 I CA 0.706 62.003 61.300 -0.005 0.000 1.404 15 I CB 0.767 38.767 38.000 0.001 0.000 1.403 15 I HN -0.729 7.609 8.210 -0.031 -0.147 0.539 16 A N 8.132 130.970 122.820 0.030 0.000 2.768 16 A HA 0.403 nan 4.320 nan 0.000 0.298 16 A C -1.493 176.119 177.584 0.046 0.000 1.159 16 A CA -0.502 51.571 52.037 0.060 0.000 0.783 16 A CB 1.131 20.184 19.000 0.088 0.000 1.333 16 A HN 0.217 8.379 8.150 0.021 0.000 0.412 17 I N 2.533 123.124 120.570 0.034 0.000 2.404 17 I HA 0.276 nan 4.170 nan 0.000 0.293 17 I C -0.880 175.241 176.117 0.005 0.000 0.992 17 I CA -1.988 59.326 61.300 0.023 0.000 1.149 17 I CB 3.091 41.102 38.000 0.019 0.000 1.315 17 I HN 0.443 8.673 8.210 0.034 0.000 0.446 18 S N 7.086 122.784 115.700 -0.003 0.000 2.525 18 S HA 0.347 nan 4.470 nan 0.000 0.278 18 S C -1.115 173.468 174.600 -0.029 0.000 1.234 18 S CA -3.494 54.671 58.200 -0.058 0.000 1.058 18 S CB 1.122 64.296 63.200 -0.043 0.000 0.983 18 S HN 0.319 8.639 8.310 0.016 0.000 0.495 19 P HA 0.146 nan 4.420 nan 0.000 0.249 19 P C -1.266 176.164 177.300 0.217 0.000 1.229 19 P CA 0.461 63.596 63.100 0.059 0.000 0.788 19 P CB 0.393 32.127 31.700 0.056 0.000 1.072 20 Y N 1.083 121.438 120.300 0.092 0.000 2.301 20 Y HA -0.050 nan 4.550 nan 0.000 0.328 20 Y C 0.462 176.379 175.900 0.028 0.000 1.242 20 Y CA -1.385 56.780 58.100 0.107 0.000 1.323 20 Y CB 0.228 38.840 38.460 0.253 0.000 1.266 20 Y HN -0.602 7.642 8.280 0.054 0.068 0.527 21 K N 1.731 122.193 120.400 0.105 0.000 2.350 21 K HA -0.033 nan 4.320 nan 0.000 0.279 21 K C 1.168 177.637 176.600 -0.218 0.000 1.027 21 K CA 0.422 56.657 56.287 -0.086 0.000 0.969 21 K CB 0.317 32.700 32.500 -0.194 0.000 0.954 21 K HN 0.247 8.552 8.250 0.090 0.000 0.474 22 Q N 2.348 122.045 119.800 -0.173 0.000 2.108 22 Q HA -0.356 nan 4.340 nan 0.000 0.173 22 Q C -0.506 175.505 176.000 0.018 0.000 2.879 22 Q CA 2.221 57.909 55.803 -0.192 0.000 0.364 22 Q CB -0.289 28.161 28.738 -0.479 0.000 0.359 22 Q HN 0.480 8.685 8.270 -0.108 0.000 0.457 23 W N -0.016 121.367 121.300 0.138 0.000 2.272 23 W HA 0.148 nan 4.660 nan 0.000 0.318 23 W C 0.470 177.063 176.519 0.124 0.000 1.255 23 W CA -1.405 56.034 57.345 0.156 0.000 1.200 23 W CB 0.194 29.795 29.460 0.236 0.000 1.170 23 W HN -0.073 8.056 8.180 0.073 0.095 0.549 24 T N 0.383 115.121 114.554 0.307 0.000 2.788 24 T HA 0.274 nan 4.350 nan 0.000 0.287 24 T C -0.219 174.550 174.700 0.116 0.000 1.007 24 T CA -0.646 61.552 62.100 0.163 0.000 1.005 24 T CB 1.143 70.082 68.868 0.119 0.000 1.012 24 T HN 0.043 8.475 8.240 0.320 0.000 0.530 25 R N -1.186 119.333 120.500 0.031 0.000 2.855 25 R HA 0.409 nan 4.340 nan 0.000 0.266 25 R C -1.064 175.241 176.300 0.008 0.000 1.034 25 R CA -0.946 55.140 56.100 -0.024 0.000 0.944 25 R CB 3.089 33.292 30.300 -0.162 0.000 1.219 25 R HN 0.079 8.368 8.270 0.033 0.000 0.474 26 G N -0.861 107.941 108.800 0.004 0.000 2.425 26 G HA2 0.181 nan 3.960 nan 0.000 0.302 26 G HA3 0.181 nan 3.960 nan 0.000 0.302 26 G C -1.371 173.572 174.900 0.071 0.000 1.159 26 G CA -1.129 43.996 45.100 0.042 0.000 0.865 26 G HN 0.152 8.777 8.290 -0.018 -0.346 0.515 27 Y N 2.186 122.482 120.300 -0.007 0.000 2.811 27 Y HA -0.361 nan 4.550 nan 0.000 0.334 27 Y C 0.440 176.343 175.900 0.004 0.000 1.247 27 Y CA 0.917 59.029 58.100 0.021 0.000 1.526 27 Y CB 0.173 38.648 38.460 0.024 0.000 1.284 27 Y HN 0.074 8.485 8.280 0.218 0.000 0.586 28 M N -0.073 119.155 119.600 -0.620 0.000 2.961 28 M HA -0.459 nan 4.480 nan 0.000 0.198 28 M C -0.709 175.464 176.300 -0.210 0.000 0.610 28 M CA 1.607 56.623 55.300 -0.473 0.000 0.755 28 M CB -0.964 31.390 32.600 -0.410 0.000 2.707 28 M HN 0.513 8.429 8.290 -0.625 0.000 0.299 29 E N 0.359 120.478 120.200 -0.135 0.000 2.360 29 E HA 0.169 nan 4.350 nan 0.000 0.269 29 E C -1.300 175.254 176.600 -0.077 0.000 1.022 29 E CA -1.867 54.482 56.400 -0.086 0.000 0.887 29 E CB 0.132 29.790 29.700 -0.070 0.000 0.990 29 E HN -0.655 7.557 8.360 -0.120 0.077 0.426 30 P HA -0.206 nan 4.420 nan 0.000 0.264 30 P C 0.405 177.689 177.300 -0.027 0.000 1.193 30 P CA 0.695 63.775 63.100 -0.033 0.000 0.763 30 P CB 0.316 32.009 31.700 -0.013 0.000 0.810 31 G N 2.656 111.442 108.800 -0.023 0.000 2.213 31 G HA2 -0.295 nan 3.960 nan 0.000 0.226 31 G HA3 -0.295 nan 3.960 nan 0.000 0.226 31 G C -0.345 174.533 174.900 -0.036 0.000 0.992 31 G CA -0.337 44.754 45.100 -0.015 0.000 0.632 31 G HN 0.463 8.741 8.290 -0.020 0.000 0.511 32 N N 1.091 119.762 118.700 -0.049 0.000 2.453 32 N HA -0.043 nan 4.740 nan 0.000 0.253 32 N C -0.533 174.971 175.510 -0.009 0.000 1.252 32 N CA 0.794 53.822 53.050 -0.037 0.000 0.917 32 N CB 0.623 39.097 38.487 -0.022 0.000 1.117 32 N HN -0.626 7.662 8.380 -0.056 0.059 0.442 33 I N 2.096 122.667 120.570 0.003 0.000 2.354 33 I HA 0.076 nan 4.170 nan 0.000 0.292 33 I C -0.946 175.185 176.117 0.022 0.000 0.989 33 I CA -0.340 60.967 61.300 0.011 0.000 1.188 33 I CB 1.399 39.406 38.000 0.011 0.000 1.342 33 I HN 0.276 8.487 8.210 0.001 0.000 0.457 34 G N 6.167 114.981 108.800 0.024 0.000 2.612 34 G HA2 -0.281 nan 3.960 nan 0.000 0.686 34 G HA3 -0.281 nan 3.960 nan 0.000 0.686 34 G C -1.299 173.634 174.900 0.056 0.000 1.274 34 G CA -0.491 44.627 45.100 0.031 0.000 0.849 34 G HN 0.239 8.540 8.290 0.019 0.000 0.595 35 N N 1.222 119.958 118.700 0.061 0.000 2.351 35 N HA 0.289 nan 4.740 nan 0.000 0.254 35 N C -0.342 175.245 175.510 0.129 0.000 1.241 35 N CA -0.371 52.746 53.050 0.111 0.000 0.883 35 N CB 1.142 39.671 38.487 0.070 0.000 1.202 35 N HN 0.032 8.749 8.380 0.035 -0.316 0.512 36 G N 0.166 109.005 108.800 0.064 0.000 2.938 36 G HA2 0.296 nan 3.960 nan 0.000 0.258 36 G HA3 0.296 nan 3.960 nan 0.000 0.258 36 G C -3.302 171.582 174.900 -0.027 0.000 1.356 36 G CA -0.663 44.363 45.100 -0.123 0.000 1.052 36 G HN 0.041 8.323 8.290 0.080 0.056 0.550 37 Y N -5.598 114.635 120.300 -0.112 0.000 2.656 37 Y HA 0.323 nan 4.550 nan 0.000 0.334 37 Y C -1.725 174.123 175.900 -0.087 0.000 1.179 37 Y CA -1.289 56.735 58.100 -0.126 0.000 1.050 37 Y CB 1.184 39.399 38.460 -0.408 0.000 1.308 37 Y HN -0.349 7.619 8.280 -0.520 0.000 0.456 38 V N 1.044 121.093 119.914 0.225 0.000 2.680 38 V HA 0.284 nan 4.120 nan 0.000 0.309 38 V C -0.058 176.103 176.094 0.111 0.000 1.052 38 V CA -0.528 61.856 62.300 0.139 0.000 0.908 38 V CB 1.093 32.965 31.823 0.081 0.000 1.001 38 V HN 0.258 8.575 8.190 0.211 0.000 0.431 39 T N 4.310 118.912 114.554 0.080 0.000 2.804 39 T HA 0.615 nan 4.350 nan 0.000 0.290 39 T C -1.690 173.025 174.700 0.024 0.000 1.099 39 T CA -0.565 61.551 62.100 0.027 0.000 1.011 39 T CB 1.907 70.775 68.868 -0.000 0.000 1.291 39 T HN -0.078 8.211 8.240 0.082 0.000 0.523 40 G N -0.372 108.433 108.800 0.009 0.000 2.548 40 G HA2 0.272 nan 3.960 nan 0.000 0.301 40 G HA3 0.272 nan 3.960 nan 0.000 0.301 40 G C -2.396 172.505 174.900 0.001 0.000 1.349 40 G CA -0.015 45.091 45.100 0.010 0.000 0.792 40 G HN -0.099 8.189 8.290 -0.003 0.000 0.481 41 L N 0.799 122.023 121.223 0.002 0.000 2.333 41 L HA 0.323 nan 4.340 nan 0.000 0.280 41 L C -0.703 176.164 176.870 -0.005 0.000 1.004 41 L CA -0.264 54.574 54.840 -0.003 0.000 0.820 41 L CB 1.459 43.517 42.059 -0.001 0.000 1.247 41 L HN 0.061 8.294 8.230 0.006 0.000 0.416 42 K N 3.863 124.256 120.400 -0.012 0.000 2.507 42 K HA 0.247 nan 4.320 nan 0.000 0.252 42 K C -1.541 175.043 176.600 -0.027 0.000 0.943 42 K CA -0.136 56.140 56.287 -0.019 0.000 0.808 42 K CB 1.494 33.980 32.500 -0.025 0.000 1.142 42 K HN 0.168 8.409 8.250 -0.014 0.000 0.426 43 V N 5.670 125.567 119.914 -0.028 0.000 2.577 43 V HA 0.235 nan 4.120 nan 0.000 0.303 43 V C -1.421 174.649 176.094 -0.040 0.000 1.042 43 V CA -0.550 61.730 62.300 -0.033 0.000 0.872 43 V CB 1.111 32.922 31.823 -0.020 0.000 0.998 43 V HN 0.504 8.681 8.190 -0.022 0.000 0.423 44 D N 4.001 124.365 120.400 -0.060 0.000 2.622 44 D HA 0.376 nan 4.640 nan 0.000 0.255 44 D C -1.908 174.345 176.300 -0.078 0.000 1.246 44 D CA -0.348 53.614 54.000 -0.062 0.000 0.795 44 D CB 2.511 43.269 40.800 -0.070 0.000 1.369 44 D HN 0.121 8.448 8.370 -0.071 0.000 0.425 45 A N 0.970 123.753 122.820 -0.062 0.000 2.393 45 A HA 0.399 nan 4.320 nan 0.000 0.306 45 A C -1.736 175.816 177.584 -0.053 0.000 1.050 45 A CA -0.375 51.627 52.037 -0.058 0.000 0.724 45 A CB 2.379 21.358 19.000 -0.035 0.000 1.248 45 A HN 0.192 8.314 8.150 -0.048 0.000 0.424 46 G N -1.682 107.084 108.800 -0.056 0.000 2.569 46 G HA2 0.230 nan 3.960 nan 0.000 0.300 46 G HA3 0.230 nan 3.960 nan 0.000 0.300 46 G C -2.047 172.842 174.900 -0.018 0.000 1.269 46 G CA -0.508 44.569 45.100 -0.039 0.000 0.959 46 G HN -0.123 8.131 8.290 -0.060 0.000 0.478 47 V N -5.703 114.207 119.914 -0.006 0.000 3.159 47 V HA 0.557 nan 4.120 nan 0.000 0.308 47 V C -2.256 173.842 176.094 0.007 0.000 1.190 47 V CA -2.577 59.724 62.300 0.002 0.000 1.037 47 V CB 3.698 35.522 31.823 0.001 0.000 1.060 47 V HN -0.124 8.063 8.190 -0.005 0.000 0.437 48 R N 0.201 120.707 120.500 0.010 0.000 2.668 48 R HA 0.322 nan 4.340 nan 0.000 0.272 48 R C -1.385 174.922 176.300 0.010 0.000 1.019 48 R CA -0.467 55.641 56.100 0.012 0.000 0.894 48 R CB 2.568 32.879 30.300 0.017 0.000 1.228 48 R HN 0.233 8.509 8.270 0.010 0.000 0.460 49 D N 3.952 124.357 120.400 0.009 0.000 2.414 49 D HA -0.019 nan 4.640 nan 0.000 0.242 49 D C -0.385 175.921 176.300 0.008 0.000 1.129 49 D CA 0.117 54.121 54.000 0.008 0.000 0.885 49 D CB 0.889 41.693 40.800 0.007 0.000 1.198 49 D HN 0.040 8.416 8.370 0.010 0.000 0.437 50 K N 0.929 121.334 120.400 0.007 0.000 2.382 50 K HA -0.090 nan 4.320 nan 0.000 0.275 50 K C -1.145 175.459 176.600 0.007 0.000 1.009 50 K CA 0.170 56.462 56.287 0.007 0.000 0.970 50 K CB 0.617 33.121 32.500 0.006 0.000 0.934 50 K HN 0.132 8.386 8.250 0.007 0.000 0.479 51 S N 5.328 121.031 115.700 0.007 0.000 2.841 51 S HA 0.392 nan 4.470 nan 0.000 0.318 51 S C -0.684 173.918 174.600 0.004 0.000 1.127 51 S CA -0.864 57.339 58.200 0.005 0.000 0.883 51 S CB 2.506 65.710 63.200 0.006 0.000 1.271 51 S HN -0.119 8.637 8.310 0.007 -0.441 0.567 52 D N -2.961 117.441 120.400 0.003 0.000 2.348 52 D HA -0.135 nan 4.640 nan 0.000 0.216 52 D C -0.843 175.458 176.300 0.002 0.000 0.970 52 D CA 1.023 55.024 54.000 0.003 0.000 0.889 52 D CB -0.475 40.326 40.800 0.002 0.000 0.912 52 D HN 0.009 8.381 8.370 0.003 0.000 0.524 53 D N 0.072 120.474 120.400 0.003 0.000 2.453 53 D HA 0.221 nan 4.640 nan 0.000 0.238 53 D C -0.471 175.831 176.300 0.003 0.000 1.088 53 D CA -0.955 53.046 54.000 0.002 0.000 0.854 53 D CB 2.135 42.935 40.800 0.001 0.000 1.076 53 D HN -0.693 7.614 8.370 0.004 0.065 0.533 54 D N 6.762 127.164 120.400 0.002 0.000 2.149 54 D HA -0.268 nan 4.640 nan 0.000 0.198 54 D C 1.968 178.269 176.300 0.003 0.000 0.990 54 D CA 3.605 57.607 54.000 0.004 0.000 0.839 54 D CB 0.238 41.039 40.800 0.002 0.000 0.948 54 D HN 0.462 8.833 8.370 0.001 0.000 0.460 55 V N -0.034 119.879 119.914 -0.002 0.000 2.358 55 V HA -0.314 nan 4.120 nan 0.000 0.246 55 V C 2.113 178.206 176.094 -0.003 0.000 1.047 55 V CA 3.779 66.075 62.300 -0.007 0.000 1.035 55 V CB -0.531 31.285 31.823 -0.012 0.000 0.658 55 V HN -0.483 7.813 8.190 -0.003 -0.108 0.452 56 L N -1.552 119.671 121.223 0.001 0.000 2.093 56 L HA -0.461 nan 4.340 nan 0.000 0.208 56 L C 1.935 178.813 176.870 0.013 0.000 1.085 56 L CA 3.072 57.916 54.840 0.005 0.000 0.755 56 L CB -0.865 41.197 42.059 0.005 0.000 0.904 56 L HN -0.596 7.896 8.230 0.000 -0.262 0.435 57 D N -0.882 119.526 120.400 0.014 0.000 2.144 57 D HA -0.218 nan 4.640 nan 0.000 0.199 57 D C 2.767 179.086 176.300 0.031 0.000 0.984 57 D CA 3.633 57.645 54.000 0.020 0.000 0.834 57 D CB -0.691 40.119 40.800 0.016 0.000 0.955 57 D HN 0.158 8.534 8.370 0.010 0.000 0.465 58 G N -0.324 108.493 108.800 0.030 0.000 2.418 58 G HA2 -0.259 nan 3.960 nan 0.000 0.217 58 G HA3 -0.259 nan 3.960 nan 0.000 0.217 58 G C 1.345 176.286 174.900 0.067 0.000 1.158 58 G CA 1.972 47.100 45.100 0.047 0.000 0.771 58 G HN 0.041 8.343 8.290 0.019 0.000 0.545 59 I N 2.316 122.908 120.570 0.037 0.000 2.163 59 I HA -0.500 nan 4.170 nan 0.000 0.240 59 I C 1.698 177.863 176.117 0.079 0.000 1.081 59 I CA 4.098 65.423 61.300 0.043 0.000 1.353 59 I CB 0.064 38.070 38.000 0.010 0.000 1.054 59 I HN -0.322 7.788 8.210 0.021 0.113 0.407 60 V N -0.882 119.065 119.914 0.055 0.000 2.358 60 V HA -0.493 nan 4.120 nan 0.000 0.246 60 V C 1.868 177.996 176.094 0.056 0.000 1.047 60 V CA 4.654 66.984 62.300 0.050 0.000 1.035 60 V CB -1.022 30.820 31.823 0.032 0.000 0.658 60 V HN 0.006 8.221 8.190 0.041 0.000 0.452 61 S N 0.956 116.690 115.700 0.057 0.000 2.402 61 S HA -0.418 nan 4.470 nan 0.000 0.229 61 S C 1.781 176.403 174.600 0.038 0.000 1.021 61 S CA 3.502 61.726 58.200 0.040 0.000 0.974 61 S CB 0.046 63.268 63.200 0.036 0.000 0.800 61 S HN -0.204 8.140 8.310 0.057 0.000 0.484 62 Y N 3.457 123.750 120.300 -0.011 0.000 2.163 62 Y HA -0.449 nan 4.550 nan 0.000 0.288 62 Y C 1.375 177.261 175.900 -0.022 0.000 1.136 62 Y CA 4.213 62.302 58.100 -0.017 0.000 1.147 62 Y CB 0.203 38.651 38.460 -0.021 0.000 0.987 62 Y HN -0.484 7.903 8.280 0.197 0.011 0.509 63 D N -1.387 119.100 120.400 0.145 0.000 2.104 63 D HA -0.379 nan 4.640 nan 0.000 0.194 63 D C 2.493 178.793 176.300 -0.001 0.000 0.994 63 D CA 3.864 57.906 54.000 0.070 0.000 0.830 63 D CB -0.009 40.832 40.800 0.068 0.000 0.959 63 D HN -0.115 8.365 8.370 0.184 0.000 0.452 64 R N -1.944 118.554 120.500 -0.003 0.000 2.081 64 R HA -0.315 nan 4.340 nan 0.000 0.235 64 R C 2.440 178.706 176.300 -0.057 0.000 1.131 64 R CA 2.344 58.436 56.100 -0.013 0.000 0.960 64 R CB -0.536 29.760 30.300 -0.007 0.000 0.856 64 R HN -0.020 8.259 8.270 0.016 0.000 0.436 65 A N -1.416 121.329 122.820 -0.125 0.000 1.972 65 A HA -0.220 nan 4.320 nan 0.000 0.219 65 A C 2.221 179.695 177.584 -0.183 0.000 1.169 65 A CA 2.870 54.802 52.037 -0.174 0.000 0.635 65 A CB -0.966 17.862 19.000 -0.287 0.000 0.810 65 A HN 0.103 8.102 8.150 -0.133 0.072 0.446 66 E N -2.429 117.643 120.200 -0.213 0.000 2.150 66 E HA -0.378 nan 4.350 nan 0.000 0.193 66 E C 2.215 178.732 176.600 -0.138 0.000 0.985 66 E CA 3.520 59.811 56.400 -0.181 0.000 0.814 66 E CB 0.057 29.667 29.700 -0.149 0.000 0.752 66 E HN 0.039 8.162 8.360 -0.224 0.103 0.466 67 T N -3.004 111.514 114.554 -0.059 0.000 3.081 67 T HA 0.052 nan 4.350 nan 0.000 0.250 67 T C -0.617 174.161 174.700 0.129 0.000 1.100 67 T CA 0.122 62.270 62.100 0.081 0.000 1.038 67 T CB 0.128 69.054 68.868 0.097 0.000 0.962 67 T HN -0.584 7.589 8.240 -0.057 0.033 0.516 68 K N 0.929 121.354 120.400 0.042 0.000 2.174 68 K HA 0.024 nan 4.320 nan 0.000 0.275 68 K C -0.377 176.246 176.600 0.039 0.000 1.015 68 K CA 0.110 56.418 56.287 0.035 0.000 0.933 68 K CB 0.968 33.468 32.500 -0.001 0.000 1.025 68 K HN -0.733 7.456 8.250 -0.007 0.057 0.463 69 N N 0.089 118.816 118.700 0.045 0.000 1.241 69 N HA -0.446 nan 4.740 nan 0.000 0.135 69 N C -1.236 174.314 175.510 0.067 0.000 0.723 69 N CA 2.085 55.159 53.050 0.041 0.000 0.950 69 N CB -0.714 37.784 38.487 0.019 0.000 1.215 69 N HN 0.316 8.723 8.380 0.044 0.000 0.520 70 A N 1.535 124.386 122.820 0.052 0.000 2.515 70 A HA -0.065 nan 4.320 nan 0.000 0.263 70 A C -1.021 176.627 177.584 0.107 0.000 1.096 70 A CA 0.479 52.559 52.037 0.073 0.000 0.769 70 A CB 0.191 19.215 19.000 0.039 0.000 1.040 70 A HN 0.096 8.264 8.150 0.030 0.000 0.505 71 Y N 4.934 125.243 120.300 0.015 0.000 2.480 71 Y HA -0.069 nan 4.550 nan 0.000 0.341 71 Y C -0.573 175.337 175.900 0.017 0.000 1.031 71 Y CA -0.546 57.563 58.100 0.015 0.000 1.295 71 Y CB 0.403 38.879 38.460 0.028 0.000 1.162 71 Y HN -0.072 8.358 8.280 0.250 0.000 0.523 72 I N 2.559 122.887 120.570 -0.403 0.000 3.424 72 I HA 0.325 nan 4.170 nan 0.000 0.339 72 I C -1.181 174.580 176.117 -0.594 0.000 1.549 72 I CA -1.275 59.795 61.300 -0.383 0.000 1.049 72 I CB 0.102 38.001 38.000 -0.168 0.000 1.439 72 I HN 0.323 8.343 8.210 -0.316 0.000 0.500 73 G N -1.221 106.789 108.800 -1.317 0.000 2.527 73 G HA2 -0.135 nan 3.960 nan 0.000 0.248 73 G HA3 -0.135 nan 3.960 nan 0.000 0.248 73 G C -0.445 174.202 174.900 -0.421 0.000 1.231 73 G CA -0.251 44.347 45.100 -0.837 0.000 0.838 73 G HN -0.257 6.425 8.290 -2.573 0.064 0.570 74 Q N -3.396 116.303 119.800 -0.169 0.000 2.494 74 Q HA -0.451 nan 4.340 nan 0.000 0.266 74 Q C -1.048 174.893 176.000 -0.097 0.000 1.053 74 Q CA 0.960 56.712 55.803 -0.085 0.000 1.029 74 Q CB -1.692 27.030 28.738 -0.028 0.000 1.423 74 Q HN 0.357 8.546 8.270 -0.135 0.000 0.516 75 I N -5.634 114.875 120.570 -0.102 0.000 2.822 75 I HA 0.266 nan 4.170 nan 0.000 0.312 75 I C -0.915 175.170 176.117 -0.052 0.000 1.011 75 I CA -1.433 59.819 61.300 -0.080 0.000 1.105 75 I CB 1.434 39.386 38.000 -0.080 0.000 1.291 75 I HN -0.651 7.462 8.210 -0.113 0.029 0.474 76 N N 2.931 121.604 118.700 -0.045 0.000 2.439 76 N HA 0.129 nan 4.740 nan 0.000 0.249 76 N C -1.271 174.220 175.510 -0.033 0.000 1.003 76 N CA -0.243 52.783 53.050 -0.039 0.000 0.942 76 N CB 0.603 39.069 38.487 -0.037 0.000 1.115 76 N HN 0.066 8.418 8.380 -0.047 0.000 0.505 77 M N 4.666 124.247 119.600 -0.032 0.000 2.157 77 M HA 0.118 nan 4.480 nan 0.000 0.354 77 M C -0.581 175.699 176.300 -0.033 0.000 1.170 77 M CA -0.084 55.203 55.300 -0.022 0.000 1.060 77 M CB 0.900 33.501 32.600 0.003 0.000 1.615 77 M HN 0.177 8.443 8.290 -0.041 0.000 0.460 78 T N 7.299 121.839 114.554 -0.024 0.000 2.859 78 T HA 0.268 nan 4.350 nan 0.000 0.281 78 T C -0.198 174.490 174.700 -0.020 0.000 1.005 78 T CA -0.469 61.617 62.100 -0.024 0.000 1.025 78 T CB 1.229 70.085 68.868 -0.020 0.000 0.977 78 T HN 0.229 8.459 8.240 -0.018 0.000 0.458 79 T N 5.007 119.549 114.554 -0.021 0.000 2.795 79 T HA 0.266 nan 4.350 nan 0.000 0.282 79 T C -1.147 173.543 174.700 -0.016 0.000 0.980 79 T CA -0.156 61.933 62.100 -0.017 0.000 1.012 79 T CB 0.785 69.641 68.868 -0.019 0.000 0.936 79 T HN 0.307 8.532 8.240 -0.025 0.000 0.457 80 A N 5.921 128.730 122.820 -0.018 0.000 2.330 80 A HA 0.516 nan 4.320 nan 0.000 0.327 80 A C -1.269 176.305 177.584 -0.017 0.000 1.155 80 A CA -0.438 51.588 52.037 -0.019 0.000 0.803 80 A CB 0.833 19.812 19.000 -0.035 0.000 1.208 80 A HN 0.506 8.645 8.150 -0.019 0.000 0.477 81 S N 0.000 115.693 115.700 -0.012 0.000 0.000 81 S HA 0.000 nan 4.470 nan 0.000 0.000 81 S CA 0.000 58.195 58.200 -0.009 0.000 0.000 81 S CB 0.000 63.196 63.200 -0.006 0.000 0.000 81 S HN 0.000 8.304 8.310 -0.009 0.000 0.000