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_E 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 1.321 121.515 120.200 -0.010 0.000 2.204 2 E HA -0.163 nan 4.350 nan 0.000 0.195 2 E C 1.894 178.487 176.600 -0.012 0.000 0.990 2 E CA 2.526 58.920 56.400 -0.009 0.000 0.821 2 E CB 0.161 29.857 29.700 -0.008 0.000 0.750 2 E HN 0.335 8.690 8.360 -0.008 0.000 0.477 3 L N -0.765 120.450 121.223 -0.014 0.000 2.046 3 L HA -0.280 nan 4.340 nan 0.000 0.208 3 L C 1.238 178.095 176.870 -0.021 0.000 1.077 3 L CA 2.739 57.569 54.840 -0.018 0.000 0.747 3 L CB -0.390 41.657 42.059 -0.020 0.000 0.896 3 L HN -0.164 8.055 8.230 -0.013 0.003 0.432 4 D N -1.651 118.736 120.400 -0.022 0.000 2.178 4 D HA -0.309 nan 4.640 nan 0.000 0.201 4 D C 1.936 178.225 176.300 -0.019 0.000 0.980 4 D CA 3.734 57.720 54.000 -0.024 0.000 0.842 4 D CB -0.485 40.301 40.800 -0.023 0.000 0.948 4 D HN -0.366 7.887 8.370 -0.020 0.105 0.472 5 A N -0.894 121.917 122.820 -0.015 0.000 1.898 5 A HA -0.243 nan 4.320 nan 0.000 0.216 5 A C 1.790 179.367 177.584 -0.012 0.000 1.181 5 A CA 3.160 55.190 52.037 -0.012 0.000 0.620 5 A CB -0.525 18.469 19.000 -0.009 0.000 0.819 5 A HN -0.546 7.477 8.150 -0.014 0.119 0.442 6 K N -1.939 118.453 120.400 -0.013 0.000 2.097 6 K HA -0.255 nan 4.320 nan 0.000 0.205 6 K C 2.158 178.749 176.600 -0.015 0.000 1.050 6 K CA 2.592 58.871 56.287 -0.013 0.000 0.938 6 K CB -0.303 32.190 32.500 -0.013 0.000 0.718 6 K HN -0.772 7.388 8.250 -0.014 0.081 0.442 7 L N -1.354 119.857 121.223 -0.020 0.000 2.027 7 L HA -0.278 nan 4.340 nan 0.000 0.206 7 L C 1.698 178.555 176.870 -0.022 0.000 1.074 7 L CA 2.374 57.199 54.840 -0.025 0.000 0.745 7 L CB -0.281 41.757 42.059 -0.036 0.000 0.898 7 L HN 0.040 8.257 8.230 -0.021 0.000 0.433 8 N N -1.126 117.562 118.700 -0.020 0.000 2.289 8 N HA -0.319 nan 4.740 nan 0.000 0.184 8 N C 2.706 178.209 175.510 -0.012 0.000 1.016 8 N CA 2.935 55.976 53.050 -0.016 0.000 0.872 8 N CB -0.205 38.274 38.487 -0.014 0.000 0.973 8 N HN 0.176 8.544 8.380 -0.020 0.000 0.433 9 K N -0.144 120.249 120.400 -0.011 0.000 2.362 9 K HA -0.205 nan 4.320 nan 0.000 0.200 9 K C 0.662 177.257 176.600 -0.008 0.000 1.046 9 K CA 2.286 58.569 56.287 -0.008 0.000 0.952 9 K CB -0.184 32.312 32.500 -0.007 0.000 0.753 9 K HN -0.596 7.630 8.250 -0.012 0.018 0.466 10 L N -3.328 117.889 121.223 -0.010 0.000 2.607 10 L HA 0.100 nan 4.340 nan 0.000 0.228 10 L C 0.627 177.492 176.870 -0.007 0.000 1.123 10 L CA -0.078 54.757 54.840 -0.008 0.000 0.890 10 L CB 0.340 42.392 42.059 -0.011 0.000 1.103 10 L HN -0.260 7.793 8.230 -0.012 0.170 0.468 11 G N -1.947 106.848 108.800 -0.008 0.000 2.176 11 G HA2 -0.358 nan 3.960 nan 0.000 0.232 11 G HA3 -0.358 nan 3.960 nan 0.000 0.232 11 G C -0.397 174.497 174.900 -0.010 0.000 0.986 11 G CA 0.017 45.113 45.100 -0.006 0.000 0.643 11 G HN -0.539 7.566 8.290 -0.009 0.180 0.522 12 V N 2.369 122.272 119.914 -0.018 0.000 2.539 12 V HA 0.099 nan 4.120 nan 0.000 0.292 12 V C -1.586 174.486 176.094 -0.037 0.000 1.045 12 V CA 0.005 62.287 62.300 -0.030 0.000 0.945 12 V CB 0.867 32.664 31.823 -0.042 0.000 0.993 12 V HN -0.522 7.617 8.190 -0.019 0.040 0.464 13 D N 1.544 121.917 120.400 -0.046 0.000 2.645 13 D HA 0.208 nan 4.640 nan 0.000 0.228 13 D C -0.890 175.362 176.300 -0.079 0.000 1.148 13 D CA -1.382 52.590 54.000 -0.048 0.000 0.860 13 D CB 2.539 43.324 40.800 -0.026 0.000 1.548 13 D HN -0.239 8.101 8.370 -0.050 0.000 0.460 14 R N -0.860 119.591 120.500 -0.083 0.000 2.633 14 R HA 0.246 nan 4.340 nan 0.000 0.348 14 R C -0.108 176.149 176.300 -0.072 0.000 1.100 14 R CA -0.666 55.362 56.100 -0.119 0.000 1.068 14 R CB 0.039 30.265 30.300 -0.122 0.000 1.351 14 R HN 0.324 8.555 8.270 -0.064 0.000 0.575 15 I N 1.237 121.785 120.570 -0.037 0.000 2.529 15 I HA -0.105 nan 4.170 nan 0.000 0.284 15 I C -1.365 174.760 176.117 0.013 0.000 1.082 15 I CA 0.702 61.997 61.300 -0.009 0.000 1.406 15 I CB 0.918 38.918 38.000 -0.000 0.000 1.405 15 I HN -0.446 7.953 8.210 -0.037 -0.211 0.548 16 A N 7.986 130.822 122.820 0.026 0.000 2.876 16 A HA 0.422 nan 4.320 nan 0.000 0.309 16 A C -1.455 176.156 177.584 0.046 0.000 1.168 16 A CA -0.587 51.484 52.037 0.056 0.000 0.762 16 A CB 0.795 19.837 19.000 0.071 0.000 1.262 16 A HN 0.170 8.332 8.150 0.019 0.000 0.435 17 I N 1.962 122.553 120.570 0.035 0.000 2.474 17 I HA 0.276 nan 4.170 nan 0.000 0.294 17 I C -0.881 175.241 176.117 0.007 0.000 1.005 17 I CA -2.206 59.108 61.300 0.024 0.000 1.113 17 I CB 3.250 41.262 38.000 0.021 0.000 1.289 17 I HN 0.507 8.738 8.210 0.035 0.000 0.436 18 S N 6.989 122.689 115.700 0.001 0.000 2.525 18 S HA 0.347 nan 4.470 nan 0.000 0.278 18 S C -1.054 173.536 174.600 -0.016 0.000 1.234 18 S CA -3.615 54.554 58.200 -0.052 0.000 1.058 18 S CB 1.003 64.188 63.200 -0.024 0.000 0.983 18 S HN 0.299 8.621 8.310 0.020 0.000 0.495 19 P HA 0.135 nan 4.420 nan 0.000 0.249 19 P C -1.368 176.093 177.300 0.268 0.000 1.229 19 P CA 0.533 63.687 63.100 0.090 0.000 0.788 19 P CB 0.385 32.137 31.700 0.087 0.000 1.072 20 Y N 0.335 120.688 120.300 0.089 0.000 2.307 20 Y HA 0.002 nan 4.550 nan 0.000 0.324 20 Y C 0.342 176.252 175.900 0.017 0.000 1.238 20 Y CA -2.345 55.815 58.100 0.101 0.000 1.280 20 Y CB 0.418 39.029 38.460 0.251 0.000 1.248 20 Y HN -0.735 7.572 8.280 0.167 0.072 0.508 21 K N 1.661 122.101 120.400 0.066 0.000 2.412 21 K HA -0.104 nan 4.320 nan 0.000 0.281 21 K C 1.193 177.636 176.600 -0.261 0.000 1.027 21 K CA 0.873 57.093 56.287 -0.113 0.000 0.989 21 K CB 0.443 32.815 32.500 -0.212 0.000 0.935 21 K HN 0.273 8.545 8.250 0.037 0.000 0.475 22 Q N 2.437 122.127 119.800 -0.183 0.000 2.454 22 Q HA -0.348 nan 4.340 nan 0.000 0.167 22 Q C -0.759 175.238 176.000 -0.005 0.000 2.377 22 Q CA 2.123 57.808 55.803 -0.196 0.000 0.877 22 Q CB -0.491 27.984 28.738 -0.439 0.000 0.837 22 Q HN 0.633 8.844 8.270 -0.098 0.000 0.783 23 W N -1.060 120.322 121.300 0.136 0.000 2.438 23 W HA 0.220 nan 4.660 nan 0.000 0.324 23 W C 0.082 176.673 176.519 0.119 0.000 1.119 23 W CA -1.815 55.620 57.345 0.149 0.000 1.221 23 W CB 0.668 30.257 29.460 0.215 0.000 1.253 23 W HN -0.279 7.894 8.180 0.151 0.098 0.555 24 T N 0.011 114.752 114.554 0.311 0.000 2.849 24 T HA 0.353 nan 4.350 nan 0.000 0.284 24 T C -0.217 174.553 174.700 0.117 0.000 1.004 24 T CA -0.710 61.489 62.100 0.165 0.000 1.021 24 T CB 1.261 70.200 68.868 0.119 0.000 1.013 24 T HN 0.051 8.490 8.240 0.333 0.000 0.527 25 R N -0.249 120.269 120.500 0.029 0.000 2.922 25 R HA 0.434 nan 4.340 nan 0.000 0.256 25 R C -1.056 175.245 176.300 0.001 0.000 1.138 25 R CA -1.034 55.046 56.100 -0.033 0.000 0.995 25 R CB 3.075 33.270 30.300 -0.174 0.000 1.226 25 R HN 0.100 8.388 8.270 0.030 0.000 0.481 26 G N -1.305 107.494 108.800 -0.003 0.000 2.434 26 G HA2 0.216 nan 3.960 nan 0.000 0.330 26 G HA3 0.216 nan 3.960 nan 0.000 0.330 26 G C -1.535 173.407 174.900 0.070 0.000 1.155 26 G CA -1.316 43.807 45.100 0.038 0.000 0.917 26 G HN 0.049 8.655 8.290 -0.029 -0.334 0.493 27 Y N 1.747 122.043 120.300 -0.006 0.000 2.712 27 Y HA -0.348 nan 4.550 nan 0.000 0.333 27 Y C 0.363 176.267 175.900 0.008 0.000 1.225 27 Y CA 0.889 59.005 58.100 0.026 0.000 1.499 27 Y CB 0.126 38.608 38.460 0.036 0.000 1.288 27 Y HN 0.095 8.508 8.280 0.222 0.000 0.575 28 M N -0.111 119.175 119.600 -0.524 0.000 2.979 28 M HA -0.446 nan 4.480 nan 0.000 0.202 28 M C -0.622 175.558 176.300 -0.200 0.000 0.602 28 M CA 1.574 56.606 55.300 -0.446 0.000 0.774 28 M CB -0.921 31.417 32.600 -0.437 0.000 2.769 28 M HN 0.469 8.483 8.290 -0.460 0.000 0.294 29 E N 0.334 120.457 120.200 -0.128 0.000 2.392 29 E HA 0.101 nan 4.350 nan 0.000 0.264 29 E C -1.262 175.292 176.600 -0.076 0.000 1.024 29 E CA -1.418 54.931 56.400 -0.084 0.000 0.903 29 E CB -0.045 29.611 29.700 -0.074 0.000 0.963 29 E HN -0.658 7.560 8.360 -0.112 0.075 0.432 30 P HA -0.139 nan 4.420 nan 0.000 0.271 30 P C 0.000 177.284 177.300 -0.027 0.000 1.220 30 P CA 0.460 63.540 63.100 -0.034 0.000 0.768 30 P CB 0.211 31.903 31.700 -0.014 0.000 0.848 31 G N 2.380 111.167 108.800 -0.022 0.000 2.201 31 G HA2 -0.321 nan 3.960 nan 0.000 0.212 31 G HA3 -0.321 nan 3.960 nan 0.000 0.212 31 G C -0.550 174.331 174.900 -0.031 0.000 0.994 31 G CA -0.345 44.749 45.100 -0.011 0.000 0.644 31 G HN 0.431 8.707 8.290 -0.024 0.000 0.508 32 N N 0.912 119.584 118.700 -0.046 0.000 2.482 32 N HA -0.004 nan 4.740 nan 0.000 0.260 32 N C -0.642 174.865 175.510 -0.005 0.000 1.236 32 N CA 0.650 53.678 53.050 -0.036 0.000 0.938 32 N CB 0.741 39.215 38.487 -0.021 0.000 1.128 32 N HN -0.642 7.649 8.380 -0.051 0.059 0.448 33 I N 1.741 122.315 120.570 0.006 0.000 2.354 33 I HA 0.107 nan 4.170 nan 0.000 0.292 33 I C -1.004 175.128 176.117 0.025 0.000 0.989 33 I CA -0.261 61.048 61.300 0.014 0.000 1.188 33 I CB 1.603 39.611 38.000 0.014 0.000 1.342 33 I HN 0.417 8.520 8.210 0.005 0.110 0.457 34 G N 6.073 114.889 108.800 0.026 0.000 2.603 34 G HA2 -0.282 nan 3.960 nan 0.000 0.686 34 G HA3 -0.282 nan 3.960 nan 0.000 0.686 34 G C -1.407 173.526 174.900 0.054 0.000 1.286 34 G CA -0.501 44.617 45.100 0.030 0.000 0.871 34 G HN 0.230 8.533 8.290 0.021 0.000 0.568 35 N N 0.991 119.724 118.700 0.054 0.000 2.238 35 N HA 0.282 nan 4.740 nan 0.000 0.235 35 N C -0.554 175.014 175.510 0.098 0.000 1.209 35 N CA -0.354 52.756 53.050 0.099 0.000 0.879 35 N CB 1.652 40.176 38.487 0.062 0.000 1.136 35 N HN 0.020 8.742 8.380 0.028 -0.325 0.517 36 G N -0.193 108.622 108.800 0.024 0.000 2.795 36 G HA2 0.246 nan 3.960 nan 0.000 0.267 36 G HA3 0.246 nan 3.960 nan 0.000 0.267 36 G C -3.120 171.724 174.900 -0.094 0.000 1.362 36 G CA -0.721 44.277 45.100 -0.171 0.000 1.048 36 G HN 0.041 8.359 8.290 0.046 0.000 0.547 37 Y N -5.727 114.490 120.300 -0.138 0.000 2.638 37 Y HA 0.329 nan 4.550 nan 0.000 0.335 37 Y C -1.626 174.217 175.900 -0.095 0.000 1.155 37 Y CA -1.336 56.678 58.100 -0.142 0.000 1.046 37 Y CB 1.171 39.387 38.460 -0.407 0.000 1.303 37 Y HN -0.364 7.586 8.280 -0.549 0.000 0.460 38 V N 1.106 121.149 119.914 0.216 0.000 2.769 38 V HA 0.281 nan 4.120 nan 0.000 0.312 38 V C -0.042 176.113 176.094 0.101 0.000 1.061 38 V CA -0.586 61.796 62.300 0.136 0.000 0.931 38 V CB 1.174 33.044 31.823 0.078 0.000 1.010 38 V HN 0.253 8.560 8.190 0.195 0.000 0.433 39 T N 3.990 118.585 114.554 0.068 0.000 2.716 39 T HA 0.617 nan 4.350 nan 0.000 0.286 39 T C -1.689 173.021 174.700 0.016 0.000 1.052 39 T CA -0.657 61.451 62.100 0.013 0.000 1.024 39 T CB 1.915 70.769 68.868 -0.023 0.000 1.349 39 T HN -0.085 8.199 8.240 0.073 0.000 0.525 40 G N -0.552 108.248 108.800 0.001 0.000 2.489 40 G HA2 0.267 nan 3.960 nan 0.000 0.305 40 G HA3 0.267 nan 3.960 nan 0.000 0.305 40 G C -2.419 172.479 174.900 -0.003 0.000 1.311 40 G CA 0.014 45.117 45.100 0.005 0.000 0.813 40 G HN -0.083 8.199 8.290 -0.013 0.000 0.480 41 L N 0.848 122.070 121.223 -0.001 0.000 2.376 41 L HA 0.300 nan 4.340 nan 0.000 0.275 41 L C -0.849 176.016 176.870 -0.008 0.000 0.987 41 L CA 0.004 54.840 54.840 -0.006 0.000 0.828 41 L CB 1.918 43.975 42.059 -0.004 0.000 1.249 41 L HN 0.062 8.294 8.230 0.003 0.000 0.409 42 K N 4.427 124.818 120.400 -0.016 0.000 2.545 42 K HA 0.297 nan 4.320 nan 0.000 0.252 42 K C -1.346 175.234 176.600 -0.032 0.000 0.948 42 K CA -0.016 56.257 56.287 -0.023 0.000 0.827 42 K CB 1.109 33.591 32.500 -0.030 0.000 1.128 42 K HN 0.260 8.499 8.250 -0.018 0.000 0.429 43 V N 0.099 119.994 119.914 -0.031 0.000 2.483 43 V HA 0.480 nan 4.120 nan 0.000 0.297 43 V C -1.152 174.916 176.094 -0.043 0.000 1.027 43 V CA -1.132 61.145 62.300 -0.038 0.000 0.855 43 V CB 1.586 33.394 31.823 -0.026 0.000 0.995 43 V HN 0.367 8.543 8.190 -0.024 0.000 0.424 44 D N 3.146 123.507 120.400 -0.065 0.000 2.583 44 D HA 0.288 nan 4.640 nan 0.000 0.248 44 D C -2.008 174.243 176.300 -0.080 0.000 1.209 44 D CA -0.019 53.942 54.000 -0.065 0.000 0.848 44 D CB 2.863 43.621 40.800 -0.071 0.000 1.431 44 D HN 0.203 8.525 8.370 -0.081 0.000 0.436 45 A N -0.121 122.660 122.820 -0.064 0.000 2.386 45 A HA 0.416 nan 4.320 nan 0.000 0.311 45 A C -1.540 176.010 177.584 -0.056 0.000 1.068 45 A CA -0.245 51.756 52.037 -0.061 0.000 0.743 45 A CB 2.184 21.162 19.000 -0.036 0.000 1.258 45 A HN 0.254 8.374 8.150 -0.049 0.000 0.429 46 G N -1.102 107.663 108.800 -0.057 0.000 2.574 46 G HA2 0.212 nan 3.960 nan 0.000 0.299 46 G HA3 0.212 nan 3.960 nan 0.000 0.299 46 G C -1.509 173.382 174.900 -0.016 0.000 1.298 46 G CA -0.644 44.434 45.100 -0.037 0.000 0.952 46 G HN -0.081 8.171 8.290 -0.064 0.000 0.477 47 V N -4.829 115.083 119.914 -0.005 0.000 3.074 47 V HA 0.524 nan 4.120 nan 0.000 0.314 47 V C -2.083 174.016 176.094 0.009 0.000 1.117 47 V CA -1.975 60.327 62.300 0.003 0.000 1.014 47 V CB 3.366 35.190 31.823 0.002 0.000 1.057 47 V HN -0.089 8.099 8.190 -0.004 0.000 0.438 48 R N 0.427 120.935 120.500 0.012 0.000 2.740 48 R HA 0.273 nan 4.340 nan 0.000 0.273 48 R C -1.814 174.493 176.300 0.011 0.000 0.998 48 R CA -0.439 55.669 56.100 0.014 0.000 0.900 48 R CB 3.045 33.356 30.300 0.019 0.000 1.223 48 R HN 0.117 8.394 8.270 0.012 0.000 0.466 49 D N 3.505 123.911 120.400 0.010 0.000 2.382 49 D HA 0.064 nan 4.640 nan 0.000 0.245 49 D C -0.105 176.200 176.300 0.009 0.000 1.120 49 D CA -0.048 53.957 54.000 0.008 0.000 0.890 49 D CB 0.574 41.378 40.800 0.007 0.000 1.201 49 D HN 0.111 8.488 8.370 0.010 0.000 0.433 50 K N 1.219 121.623 120.400 0.008 0.000 2.451 50 K HA -0.076 nan 4.320 nan 0.000 0.280 50 K C -0.478 176.126 176.600 0.007 0.000 1.020 50 K CA 0.241 56.533 56.287 0.008 0.000 1.008 50 K CB 0.562 33.066 32.500 0.007 0.000 0.917 50 K HN 0.122 8.377 8.250 0.007 0.000 0.478 51 S N 6.127 121.831 115.700 0.007 0.000 2.786 51 S HA 0.163 nan 4.470 nan 0.000 0.307 51 S C -0.328 174.275 174.600 0.005 0.000 1.121 51 S CA -0.754 57.449 58.200 0.006 0.000 0.975 51 S CB 2.276 65.479 63.200 0.006 0.000 1.220 51 S HN -0.085 8.698 8.310 0.008 -0.469 0.550 52 D N -2.266 118.136 120.400 0.004 0.000 2.265 52 D HA -0.221 nan 4.640 nan 0.000 0.208 52 D C -0.737 175.565 176.300 0.002 0.000 0.977 52 D CA 1.530 55.532 54.000 0.003 0.000 0.871 52 D CB -0.184 40.618 40.800 0.002 0.000 0.925 52 D HN 0.027 8.399 8.370 0.004 0.000 0.485 53 D N -0.236 120.166 120.400 0.003 0.000 2.471 53 D HA 0.242 nan 4.640 nan 0.000 0.245 53 D C -0.500 175.801 176.300 0.003 0.000 1.116 53 D CA -1.029 52.972 54.000 0.002 0.000 0.853 53 D CB 2.197 42.998 40.800 0.001 0.000 1.123 53 D HN -0.403 7.901 8.370 0.004 0.068 0.540 54 D N 7.114 127.516 120.400 0.002 0.000 2.117 54 D HA -0.232 nan 4.640 nan 0.000 0.197 54 D C 2.026 178.328 176.300 0.003 0.000 0.987 54 D CA 2.882 56.884 54.000 0.004 0.000 0.829 54 D CB -0.073 40.728 40.800 0.002 0.000 0.961 54 D HN 0.483 8.854 8.370 0.001 0.000 0.460 55 V N -0.144 119.768 119.914 -0.003 0.000 2.295 55 V HA -0.353 nan 4.120 nan 0.000 0.246 55 V C 1.941 178.032 176.094 -0.005 0.000 1.049 55 V CA 3.975 66.270 62.300 -0.008 0.000 1.024 55 V CB -0.561 31.254 31.823 -0.013 0.000 0.648 55 V HN -0.503 7.810 8.190 -0.003 -0.125 0.447 56 L N -1.960 119.262 121.223 -0.000 0.000 2.109 56 L HA -0.421 nan 4.340 nan 0.000 0.207 56 L C 1.963 178.841 176.870 0.013 0.000 1.086 56 L CA 2.987 57.830 54.840 0.004 0.000 0.760 56 L CB -0.749 41.312 42.059 0.004 0.000 0.910 56 L HN -0.746 7.711 8.230 -0.001 -0.228 0.437 57 D N -0.447 119.961 120.400 0.014 0.000 2.097 57 D HA -0.206 nan 4.640 nan 0.000 0.195 57 D C 3.081 179.400 176.300 0.033 0.000 0.989 57 D CA 3.642 57.655 54.000 0.021 0.000 0.827 57 D CB -0.617 40.193 40.800 0.017 0.000 0.966 57 D HN -0.127 8.249 8.370 0.010 0.000 0.456 58 G N 0.042 108.861 108.800 0.032 0.000 2.422 58 G HA2 -0.258 nan 3.960 nan 0.000 0.218 58 G HA3 -0.258 nan 3.960 nan 0.000 0.218 58 G C 1.294 176.237 174.900 0.073 0.000 1.146 58 G CA 2.003 47.133 45.100 0.051 0.000 0.769 58 G HN 0.199 8.500 8.290 0.020 0.000 0.547 59 I N 2.182 122.774 120.570 0.037 0.000 2.202 59 I HA -0.473 nan 4.170 nan 0.000 0.242 59 I C 1.664 177.832 176.117 0.085 0.000 1.091 59 I CA 4.080 65.403 61.300 0.038 0.000 1.368 59 I CB 0.117 38.118 38.000 0.001 0.000 1.058 59 I HN -0.230 7.911 8.210 0.019 0.081 0.410 60 V N -0.366 119.585 119.914 0.061 0.000 2.379 60 V HA -0.433 nan 4.120 nan 0.000 0.245 60 V C 2.012 178.144 176.094 0.064 0.000 1.044 60 V CA 4.681 67.015 62.300 0.056 0.000 1.036 60 V CB -0.916 30.927 31.823 0.035 0.000 0.664 60 V HN 0.023 8.239 8.190 0.044 0.000 0.453 61 S N 1.535 117.274 115.700 0.066 0.000 2.383 61 S HA -0.378 nan 4.470 nan 0.000 0.227 61 S C 1.832 176.464 174.600 0.053 0.000 1.026 61 S CA 4.103 62.332 58.200 0.048 0.000 0.981 61 S CB -0.163 63.063 63.200 0.043 0.000 0.818 61 S HN -0.014 8.333 8.310 0.063 0.000 0.472 62 Y N 3.566 123.860 120.300 -0.010 0.000 2.114 62 Y HA -0.473 nan 4.550 nan 0.000 0.284 62 Y C 1.352 177.240 175.900 -0.019 0.000 1.143 62 Y CA 4.490 62.581 58.100 -0.016 0.000 1.135 62 Y CB 0.157 38.605 38.460 -0.019 0.000 0.980 62 Y HN -0.214 8.201 8.280 0.225 0.000 0.499 63 D N -1.605 118.900 120.400 0.175 0.000 2.123 63 D HA -0.399 nan 4.640 nan 0.000 0.196 63 D C 2.448 178.759 176.300 0.018 0.000 0.992 63 D CA 3.761 57.816 54.000 0.092 0.000 0.833 63 D CB 0.061 40.908 40.800 0.079 0.000 0.954 63 D HN -0.161 8.332 8.370 0.205 0.000 0.455 64 R N -1.247 119.260 120.500 0.012 0.000 2.096 64 R HA -0.319 nan 4.340 nan 0.000 0.235 64 R C 2.267 178.542 176.300 -0.042 0.000 1.127 64 R CA 2.834 58.933 56.100 -0.003 0.000 0.968 64 R CB -0.277 30.025 30.300 0.003 0.000 0.861 64 R HN -0.033 8.255 8.270 0.031 0.000 0.440 65 A N -1.363 121.394 122.820 -0.106 0.000 1.898 65 A HA -0.191 nan 4.320 nan 0.000 0.216 65 A C 2.154 179.639 177.584 -0.166 0.000 1.181 65 A CA 2.950 54.891 52.037 -0.161 0.000 0.620 65 A CB -0.785 18.044 19.000 -0.284 0.000 0.819 65 A HN -0.254 7.735 8.150 -0.115 0.092 0.442 66 E N -2.553 117.535 120.200 -0.186 0.000 2.204 66 E HA -0.393 nan 4.350 nan 0.000 0.195 66 E C 2.234 178.761 176.600 -0.122 0.000 0.990 66 E CA 3.429 59.735 56.400 -0.156 0.000 0.821 66 E CB -0.025 29.603 29.700 -0.120 0.000 0.750 66 E HN 0.094 8.332 8.360 -0.203 0.000 0.477 67 T N -1.594 112.935 114.554 -0.041 0.000 3.051 67 T HA 0.011 nan 4.350 nan 0.000 0.255 67 T C 0.016 174.795 174.700 0.132 0.000 1.085 67 T CA 1.250 63.405 62.100 0.092 0.000 1.109 67 T CB 0.169 69.097 68.868 0.099 0.000 0.921 67 T HN -0.662 7.507 8.240 -0.042 0.045 0.488 68 K N 0.547 120.976 120.400 0.048 0.000 2.218 68 K HA -0.017 nan 4.320 nan 0.000 0.276 68 K C -0.121 176.503 176.600 0.041 0.000 1.022 68 K CA 0.205 56.515 56.287 0.038 0.000 0.946 68 K CB 0.885 33.386 32.500 0.002 0.000 1.000 68 K HN -0.515 7.737 8.250 0.003 0.000 0.468 69 N N 0.153 118.881 118.700 0.046 0.000 1.518 69 N HA -0.504 nan 4.740 nan 0.000 0.146 69 N C -1.104 174.447 175.510 0.068 0.000 0.621 69 N CA 2.284 55.360 53.050 0.043 0.000 1.108 69 N CB -0.637 37.862 38.487 0.020 0.000 1.310 69 N HN 0.362 8.770 8.380 0.046 0.000 0.457 70 A N 1.778 124.629 122.820 0.053 0.000 2.444 70 A HA 0.023 nan 4.320 nan 0.000 0.273 70 A C -1.133 176.513 177.584 0.102 0.000 1.136 70 A CA 0.030 52.111 52.037 0.073 0.000 0.799 70 A CB 0.334 19.358 19.000 0.040 0.000 1.081 70 A HN 0.121 8.288 8.150 0.029 0.000 0.509 71 Y N 5.646 125.955 120.300 0.015 0.000 2.587 71 Y HA -0.135 nan 4.550 nan 0.000 0.344 71 Y C -0.432 175.479 175.900 0.018 0.000 1.061 71 Y CA -0.266 57.844 58.100 0.017 0.000 1.370 71 Y CB 0.179 38.658 38.460 0.030 0.000 1.163 71 Y HN 0.027 8.457 8.280 0.249 0.000 0.527 72 I N 2.599 122.922 120.570 -0.411 0.000 3.707 72 I HA 0.370 nan 4.170 nan 0.000 0.330 72 I C -0.957 174.832 176.117 -0.547 0.000 1.572 72 I CA -1.178 59.891 61.300 -0.385 0.000 1.104 72 I CB 0.168 38.066 38.000 -0.169 0.000 1.240 72 I HN 0.142 8.157 8.210 -0.325 0.000 0.475 73 G N -1.195 106.952 108.800 -1.087 0.000 2.554 73 G HA2 -0.175 nan 3.960 nan 0.000 0.238 73 G HA3 -0.175 nan 3.960 nan 0.000 0.238 73 G C -0.300 174.384 174.900 -0.360 0.000 1.259 73 G CA -0.214 44.501 45.100 -0.643 0.000 0.843 73 G HN -0.393 6.680 8.290 -2.028 0.000 0.582 74 Q N -3.079 116.631 119.800 -0.150 0.000 2.487 74 Q HA -0.565 nan 4.340 nan 0.000 0.279 74 Q C -1.080 174.861 176.000 -0.099 0.000 1.228 74 Q CA 0.797 56.551 55.803 -0.082 0.000 0.873 74 Q CB -1.800 26.916 28.738 -0.037 0.000 1.260 74 Q HN 0.492 8.691 8.270 -0.118 0.000 0.471 75 I N -6.088 114.423 120.570 -0.098 0.000 2.797 75 I HA 0.281 nan 4.170 nan 0.000 0.307 75 I C -1.045 175.040 176.117 -0.054 0.000 1.033 75 I CA -1.560 59.692 61.300 -0.081 0.000 1.071 75 I CB 1.716 39.667 38.000 -0.082 0.000 1.255 75 I HN -0.512 7.640 8.210 -0.097 0.000 0.445 76 N N 3.320 121.992 118.700 -0.047 0.000 2.439 76 N HA 0.128 nan 4.740 nan 0.000 0.249 76 N C -1.292 174.197 175.510 -0.034 0.000 1.003 76 N CA -0.182 52.843 53.050 -0.041 0.000 0.942 76 N CB 0.657 39.121 38.487 -0.038 0.000 1.115 76 N HN 0.081 8.431 8.380 -0.049 0.000 0.505 77 M N 5.129 124.711 119.600 -0.031 0.000 2.113 77 M HA 0.172 nan 4.480 nan 0.000 0.352 77 M C -0.296 175.987 176.300 -0.029 0.000 1.170 77 M CA -0.145 55.144 55.300 -0.020 0.000 1.053 77 M CB 1.076 33.680 32.600 0.007 0.000 1.601 77 M HN 0.203 8.469 8.290 -0.040 0.000 0.459 78 T N 3.683 118.223 114.554 -0.023 0.000 2.902 78 T HA 0.314 nan 4.350 nan 0.000 0.283 78 T C 0.157 174.846 174.700 -0.018 0.000 1.009 78 T CA -1.051 61.034 62.100 -0.024 0.000 1.051 78 T CB 0.745 69.600 68.868 -0.022 0.000 0.999 78 T HN 0.171 8.400 8.240 -0.018 0.000 0.474 79 T N 3.695 118.238 114.554 -0.019 0.000 2.799 79 T HA 0.267 nan 4.350 nan 0.000 0.286 79 T C -0.733 173.960 174.700 -0.012 0.000 0.973 79 T CA -0.126 61.966 62.100 -0.013 0.000 1.035 79 T CB 0.570 69.429 68.868 -0.014 0.000 0.932 79 T HN 0.135 8.362 8.240 -0.022 0.000 0.469 80 A N 5.885 128.696 122.820 -0.014 0.000 2.318 80 A HA 0.484 nan 4.320 nan 0.000 0.324 80 A C -0.941 176.635 177.584 -0.013 0.000 1.170 80 A CA -0.466 51.563 52.037 -0.014 0.000 0.810 80 A CB 0.834 19.817 19.000 -0.028 0.000 1.198 80 A HN 0.513 8.654 8.150 -0.015 0.000 0.484 81 S N 0.000 115.695 115.700 -0.008 0.000 0.000 81 S HA 0.000 nan 4.470 nan 0.000 0.000 81 S CA 0.000 58.197 58.200 -0.006 0.000 0.000 81 S CB 0.000 63.198 63.200 -0.004 0.000 0.000 81 S HN 0.000 8.307 8.310 -0.005 0.000 0.000