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 3ofd_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 F N 0.297 120.177 119.950 -0.118 0.000 2.659 2 F HA -0.124 4.403 4.527 -0.000 0.000 0.368 2 F C 0.258 175.946 175.800 -0.186 0.000 1.083 2 F CA 1.359 59.247 58.000 -0.186 0.000 1.195 2 F CB -1.934 36.905 39.000 -0.269 0.000 1.616 2 F HN 0.652 nan 8.300 nan 0.000 0.801 3 T N -0.151 114.415 114.554 0.021 0.000 2.855 3 T HA 0.936 5.286 4.350 -0.000 0.000 0.281 3 T C -0.128 174.554 174.700 -0.030 0.000 1.007 3 T CA -0.828 61.253 62.100 -0.033 0.000 1.009 3 T CB 2.860 71.704 68.868 -0.040 0.000 0.983 3 T HN 0.302 nan 8.240 nan 0.000 0.455 4 I N 1.626 122.158 120.570 -0.065 0.000 2.802 4 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 4 I C -0.659 175.427 176.117 -0.052 0.000 1.176 4 I CA -1.202 60.074 61.300 -0.041 0.000 1.025 4 I CB 2.444 40.422 38.000 -0.036 0.000 1.243 4 I HN 0.644 nan 8.210 nan 0.000 0.424 5 N N 3.225 121.914 118.700 -0.018 0.000 2.529 5 N HA 0.696 5.436 4.740 -0.000 0.000 0.278 5 N C -1.083 174.416 175.510 -0.019 0.000 1.146 5 N CA -0.095 52.944 53.050 -0.019 0.000 0.980 5 N CB 1.400 39.886 38.487 -0.000 0.000 1.124 5 N HN 0.801 nan 8.380 nan 0.000 0.458 6 A N 2.425 125.226 122.820 -0.032 0.000 2.429 6 A HA 0.428 4.748 4.320 -0.000 0.000 0.289 6 A C -0.790 176.781 177.584 -0.022 0.000 1.043 6 A CA -0.838 51.181 52.037 -0.030 0.000 0.722 6 A CB 0.916 19.880 19.000 -0.060 0.000 1.243 6 A HN 0.670 nan 8.150 nan 0.000 0.415 7 E N 0.696 120.891 120.200 -0.010 0.000 2.302 7 E HA 0.489 4.839 4.350 -0.000 0.000 0.255 7 E C 0.343 176.940 176.600 -0.005 0.000 1.099 7 E CA -0.614 55.783 56.400 -0.005 0.000 0.929 7 E CB 1.253 30.955 29.700 0.003 0.000 1.203 7 E HN 0.763 nan 8.360 nan 0.000 0.459 8 V N -0.869 119.044 119.914 -0.001 0.000 2.686 8 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 8 V C 0.185 176.281 176.094 0.004 0.000 1.055 8 V CA -0.725 61.576 62.300 0.002 0.000 1.050 8 V CB 0.289 32.114 31.823 0.002 0.000 0.984 8 V HN 0.653 nan 8.190 nan 0.000 0.482 9 R N 3.213 123.717 120.500 0.006 0.000 2.360 9 R HA 0.499 4.839 4.340 -0.000 0.000 0.318 9 R C 0.227 176.531 176.300 0.007 0.000 0.950 9 R CA -0.744 55.360 56.100 0.007 0.000 0.837 9 R CB 1.321 31.625 30.300 0.005 0.000 1.165 9 R HN 0.889 nan 8.270 nan 0.000 0.458 10 K N 2.146 122.550 120.400 0.007 0.000 2.458 10 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 10 K C -0.594 176.009 176.600 0.005 0.000 1.024 10 K CA 0.231 56.521 56.287 0.006 0.000 1.108 10 K CB 0.362 32.866 32.500 0.006 0.000 0.846 10 K HN 0.700 nan 8.250 nan 0.000 0.518 11 E N 0.320 120.523 120.200 0.005 0.000 2.442 11 E HA 0.237 4.587 4.350 -0.000 0.000 0.261 11 E C -1.151 175.449 176.600 -0.001 0.000 0.935 11 E CA -1.166 55.236 56.400 0.003 0.000 0.856 11 E CB 1.427 31.129 29.700 0.004 0.000 1.571 11 E HN 0.228 nan 8.360 nan 0.000 0.431 12 Q N -1.049 118.748 119.800 -0.005 0.000 2.804 12 Q HA 0.570 4.910 4.340 -0.000 0.000 0.302 12 Q C -0.289 175.701 176.000 -0.018 0.000 0.885 12 Q CA -0.364 55.431 55.803 -0.013 0.000 0.759 12 Q CB 0.789 29.519 28.738 -0.013 0.000 1.465 12 Q HN 0.838 nan 8.270 nan 0.000 0.432 13 G N 0.437 109.219 108.800 -0.030 0.000 2.796 13 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.571 13 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.571 13 G C 0.172 175.056 174.900 -0.027 0.000 1.370 13 G CA 0.084 45.166 45.100 -0.030 0.000 0.856 13 G HN 0.954 nan 8.290 nan 0.000 0.538 14 K N 0.010 120.397 120.400 -0.022 0.000 1.987 14 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 14 K C 2.784 179.384 176.600 -0.001 0.000 1.051 14 K CA 2.723 59.003 56.287 -0.013 0.000 0.942 14 K CB -1.081 31.414 32.500 -0.008 0.000 0.722 14 K HN 1.176 nan 8.250 nan 0.000 0.444 15 G N 0.384 109.185 108.800 0.001 0.000 2.681 15 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.220 15 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.220 15 G C 1.600 176.507 174.900 0.012 0.000 1.210 15 G CA 1.744 46.848 45.100 0.007 0.000 0.783 15 G HN 0.557 nan 8.290 nan 0.000 0.609 16 A N -0.572 122.253 122.820 0.008 0.000 1.970 16 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 16 A C 2.588 180.183 177.584 0.017 0.000 1.170 16 A CA 1.910 53.954 52.037 0.013 0.000 0.645 16 A CB -0.516 18.489 19.000 0.008 0.000 0.816 16 A HN 0.372 nan 8.150 nan 0.000 0.447 17 S N -0.758 114.948 115.700 0.010 0.000 2.447 17 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 17 S C 1.989 176.612 174.600 0.038 0.000 1.006 17 S CA 1.104 59.311 58.200 0.012 0.000 0.957 17 S CB -0.250 62.941 63.200 -0.016 0.000 0.773 17 S HN 0.618 nan 8.310 nan 0.000 0.507 18 R N 0.114 120.637 120.500 0.039 0.000 2.246 18 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 18 R C 1.881 178.219 176.300 0.064 0.000 0.984 18 R CA 0.386 56.520 56.100 0.058 0.000 1.015 18 R CB 0.061 30.389 30.300 0.046 0.000 0.930 18 R HN 0.289 nan 8.270 nan 0.000 0.475 19 R N 0.317 120.847 120.500 0.051 0.000 2.310 19 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 19 R C 1.425 177.762 176.300 0.061 0.000 0.933 19 R CA 0.313 56.443 56.100 0.050 0.000 1.054 19 R CB 0.093 30.414 30.300 0.036 0.000 0.985 19 R HN 0.182 nan 8.270 nan 0.000 0.489 20 L N 0.150 121.417 121.223 0.074 0.000 2.115 20 L HA 0.035 4.375 4.340 -0.000 0.000 0.200 20 L C 2.337 179.294 176.870 0.144 0.000 1.094 20 L CA 0.825 55.721 54.840 0.094 0.000 0.769 20 L CB -0.541 41.567 42.059 0.082 0.000 0.931 20 L HN 0.016 nan 8.230 nan 0.000 0.455 21 R N 0.825 121.436 120.500 0.184 0.000 2.133 21 R HA -0.215 4.125 4.340 -0.000 0.000 0.245 21 R C 2.118 178.530 176.300 0.186 0.000 1.137 21 R CA 1.766 58.032 56.100 0.277 0.000 0.947 21 R CB -0.805 29.663 30.300 0.280 0.000 0.865 21 R HN 0.399 nan 8.270 nan 0.000 0.437 22 A N 0.195 123.087 122.820 0.121 0.000 2.248 22 A HA 0.140 4.460 4.320 -0.000 0.000 0.210 22 A C 1.316 178.935 177.584 0.059 0.000 1.174 22 A CA 1.246 53.327 52.037 0.074 0.000 0.750 22 A CB -0.058 18.979 19.000 0.061 0.000 0.780 22 A HN 0.408 nan 8.150 nan 0.000 0.478 23 A N -0.950 121.916 122.820 0.077 0.000 2.585 23 A HA 0.483 4.803 4.320 -0.000 0.000 0.281 23 A C 0.424 178.055 177.584 0.079 0.000 0.945 23 A CA 0.189 52.263 52.037 0.062 0.000 1.031 23 A CB -0.594 18.439 19.000 0.054 0.000 1.221 23 A HN 0.524 nan 8.150 nan 0.000 0.496 24 N N -0.862 117.899 118.700 0.101 0.000 2.909 24 N HA -0.198 4.542 4.740 -0.000 0.000 0.242 24 N C 0.378 175.996 175.510 0.179 0.000 0.975 24 N CA 1.610 54.730 53.050 0.117 0.000 0.921 24 N CB -0.977 37.548 38.487 0.063 0.000 1.112 24 N HN 0.669 nan 8.380 nan 0.000 0.581 25 K N 0.194 120.708 120.400 0.191 0.000 2.720 25 K HA 0.731 5.051 4.320 -0.000 0.000 0.281 25 K C -0.405 176.385 176.600 0.316 0.000 1.019 25 K CA -0.423 55.990 56.287 0.209 0.000 1.088 25 K CB 0.860 33.438 32.500 0.130 0.000 1.449 25 K HN 0.133 nan 8.250 nan 0.000 0.542 26 F N 0.780 120.748 119.950 0.029 0.000 2.871 26 F HA 0.204 4.731 4.527 -0.000 0.000 0.322 26 F C -3.124 172.680 175.800 0.006 0.000 1.029 26 F CA -1.533 56.441 58.000 -0.044 0.000 1.197 26 F CB 1.149 39.981 39.000 -0.280 0.000 1.478 26 F HN 0.225 nan 8.300 nan 0.000 0.709 27 P HA 0.610 nan 4.420 nan 0.000 0.274 27 P C -0.990 176.110 177.300 -0.333 0.000 1.231 27 P CA 0.069 63.019 63.100 -0.250 0.000 0.790 27 P CB 1.911 33.598 31.700 -0.023 0.000 0.951 28 A N 1.658 124.393 122.820 -0.142 0.000 2.549 28 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 28 A C -1.211 176.371 177.584 -0.003 0.000 1.034 28 A CA -0.539 51.347 52.037 -0.252 0.000 0.655 28 A CB 0.426 19.140 19.000 -0.476 0.000 1.299 28 A HN 0.443 nan 8.150 nan 0.000 0.427 29 I N -1.588 118.987 120.570 0.008 0.000 3.108 29 I HA 0.879 5.049 4.170 -0.000 0.000 0.312 29 I C -0.607 175.594 176.117 0.141 0.000 1.095 29 I CA -1.260 60.127 61.300 0.145 0.000 1.000 29 I CB 1.527 39.679 38.000 0.253 0.000 1.229 29 I HN 0.538 nan 8.210 nan 0.000 0.454 30 I N 2.502 123.156 120.570 0.140 0.000 2.533 30 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 30 I C -1.503 174.687 176.117 0.121 0.000 1.056 30 I CA -0.631 60.709 61.300 0.066 0.000 1.057 30 I CB 1.980 40.007 38.000 0.045 0.000 1.240 30 I HN 0.781 nan 8.210 nan 0.000 0.423 31 Y N 3.745 124.085 120.300 0.066 0.000 2.581 31 Y HA 0.944 5.494 4.550 -0.000 0.000 0.337 31 Y C -0.183 175.741 175.900 0.040 0.000 1.108 31 Y CA -0.705 57.422 58.100 0.044 0.000 1.033 31 Y CB 1.460 39.943 38.460 0.039 0.000 1.318 31 Y HN 0.755 nan 8.280 nan 0.000 0.459 32 G N 0.271 109.218 108.800 0.245 0.000 2.534 32 G HA2 0.448 4.408 3.960 -0.000 0.000 0.142 32 G HA3 0.448 4.408 3.960 -0.000 0.000 0.142 32 G C 0.493 175.453 174.900 0.100 0.000 1.178 32 G CA 0.085 45.278 45.100 0.156 0.000 1.037 32 G HN 1.741 nan 8.290 nan 0.000 0.474 33 G N 0.863 109.700 108.800 0.061 0.000 3.025 33 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.529 33 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.529 33 G C 1.350 176.277 174.900 0.044 0.000 0.974 33 G CA 3.538 48.664 45.100 0.043 0.000 0.795 33 G HN 1.753 nan 8.290 nan 0.000 0.992 34 K N -0.318 120.103 120.400 0.035 0.000 2.424 34 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 34 K C 0.922 177.541 176.600 0.032 0.000 1.190 34 K CA 0.338 56.643 56.287 0.030 0.000 0.935 34 K CB 0.272 32.784 32.500 0.021 0.000 1.087 34 K HN 0.574 nan 8.250 nan 0.000 0.524 35 E N 1.851 122.071 120.200 0.032 0.000 2.458 35 E HA 0.092 4.442 4.350 -0.000 0.000 0.264 35 E C -0.154 176.471 176.600 0.042 0.000 1.097 35 E CA -0.096 56.322 56.400 0.031 0.000 0.973 35 E CB 0.414 30.131 29.700 0.027 0.000 0.963 35 E HN 0.406 nan 8.360 nan 0.000 0.451 36 A N 2.973 125.814 122.820 0.035 0.000 2.366 36 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 36 A C -1.964 175.656 177.584 0.059 0.000 1.084 36 A CA -1.186 50.875 52.037 0.039 0.000 0.794 36 A CB -0.329 18.686 19.000 0.026 0.000 1.034 36 A HN 0.415 nan 8.150 nan 0.000 0.491 37 P HA 0.190 nan 4.420 nan 0.000 0.263 37 P C -0.926 176.428 177.300 0.089 0.000 1.195 37 P CA 0.088 63.251 63.100 0.105 0.000 0.762 37 P CB 0.467 32.208 31.700 0.069 0.000 0.799 38 L N 3.342 124.630 121.223 0.108 0.000 2.322 38 L HA 0.677 5.017 4.340 -0.000 0.000 0.279 38 L C -0.496 176.425 176.870 0.086 0.000 1.036 38 L CA -0.595 54.290 54.840 0.074 0.000 0.807 38 L CB 1.562 43.652 42.059 0.052 0.000 1.226 38 L HN 0.495 nan 8.230 nan 0.000 0.433 39 A N 6.756 129.612 122.820 0.059 0.000 2.363 39 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 39 A C -0.523 177.081 177.584 0.034 0.000 1.237 39 A CA -0.571 51.502 52.037 0.059 0.000 0.773 39 A CB 0.175 19.205 19.000 0.050 0.000 1.153 39 A HN 0.675 nan 8.150 nan 0.000 0.473 40 I N -0.822 119.765 120.570 0.029 0.000 3.869 40 I HA 0.854 5.024 4.170 -0.000 0.000 0.260 40 I C -0.302 175.799 176.117 -0.026 0.000 1.160 40 I CA -0.753 60.548 61.300 0.001 0.000 1.248 40 I CB 1.203 39.197 38.000 -0.009 0.000 1.393 40 I HN 0.675 nan 8.210 nan 0.000 0.473 41 E N 0.358 120.529 120.200 -0.047 0.000 2.425 41 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 41 E C -1.763 174.794 176.600 -0.072 0.000 1.061 41 E CA -0.576 55.758 56.400 -0.109 0.000 0.877 41 E CB 2.333 31.994 29.700 -0.066 0.000 1.590 41 E HN 0.749 nan 8.360 nan 0.000 0.462 42 L N -0.920 120.270 121.223 -0.055 0.000 2.572 42 L HA 0.507 4.847 4.340 -0.000 0.000 0.236 42 L C -0.829 176.192 176.870 0.252 0.000 1.190 42 L CA -0.959 53.956 54.840 0.125 0.000 1.206 42 L CB 1.123 43.329 42.059 0.245 0.000 1.619 42 L HN 0.504 nan 8.230 nan 0.000 0.446 43 D N -1.251 119.343 120.400 0.325 0.000 2.375 43 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 43 D C 0.072 176.523 176.300 0.252 0.000 1.061 43 D CA -0.194 53.963 54.000 0.261 0.000 0.834 43 D CB 1.856 42.752 40.800 0.159 0.000 1.247 43 D HN 0.502 nan 8.370 nan 0.000 0.489 44 H N 1.979 121.112 119.070 0.104 0.000 2.545 44 H HA -0.082 4.474 4.556 -0.000 0.000 0.282 44 H C 0.911 176.155 175.328 -0.141 0.000 1.020 44 H CA 1.127 57.100 56.048 -0.124 0.000 1.243 44 H CB 0.776 30.500 29.762 -0.063 0.000 1.377 44 H HN 0.332 nan 8.280 nan 0.000 0.581 45 D N -0.543 119.916 120.400 0.098 0.000 2.735 45 D HA -0.046 4.594 4.640 -0.000 0.000 0.267 45 D C 1.886 178.219 176.300 0.054 0.000 1.081 45 D CA 0.329 54.360 54.000 0.051 0.000 0.980 45 D CB 0.323 41.149 40.800 0.043 0.000 1.129 45 D HN 0.006 nan 8.370 nan 0.000 0.459 46 K N 0.649 121.097 120.400 0.080 0.000 2.015 46 K HA -0.138 4.182 4.320 -0.000 0.000 0.220 46 K C 2.035 178.710 176.600 0.125 0.000 1.055 46 K CA 1.435 57.781 56.287 0.098 0.000 0.951 46 K CB -0.759 31.805 32.500 0.107 0.000 0.725 46 K HN 0.022 nan 8.250 nan 0.000 0.449 47 V N 0.703 120.704 119.914 0.146 0.000 3.026 47 V HA -0.212 3.908 4.120 -0.000 0.000 0.265 47 V C 2.065 178.214 176.094 0.092 0.000 1.121 47 V CA 1.531 63.950 62.300 0.199 0.000 1.142 47 V CB -0.530 31.464 31.823 0.285 0.000 0.730 47 V HN 0.325 nan 8.190 nan 0.000 0.503 48 M N 0.841 120.451 119.600 0.017 0.000 2.160 48 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 48 M C 1.913 178.235 176.300 0.037 0.000 1.073 48 M CA 1.646 56.934 55.300 -0.020 0.000 1.142 48 M CB -0.603 31.979 32.600 -0.030 0.000 1.358 48 M HN 0.247 nan 8.290 nan 0.000 0.422 49 N N -0.426 118.317 118.700 0.071 0.000 2.270 49 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 49 N C 1.694 177.304 175.510 0.168 0.000 1.016 49 N CA 1.385 54.492 53.050 0.095 0.000 0.870 49 N CB -0.262 38.274 38.487 0.081 0.000 0.979 49 N HN 0.458 nan 8.380 nan 0.000 0.431 50 M N 0.731 120.472 119.600 0.236 0.000 2.059 50 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 50 M C 2.291 178.880 176.300 0.481 0.000 1.072 50 M CA 1.632 57.181 55.300 0.416 0.000 1.117 50 M CB -0.468 32.404 32.600 0.454 0.000 1.320 50 M HN 0.067 nan 8.290 nan 0.000 0.408 51 Q N 0.984 120.928 119.800 0.241 0.000 2.234 51 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 51 Q C 1.686 177.707 176.000 0.034 0.000 0.980 51 Q CA 2.097 57.776 55.803 -0.208 0.000 0.869 51 Q CB -0.686 27.810 28.738 -0.404 0.000 0.912 51 Q HN 0.440 nan 8.270 nan 0.000 0.436 52 A N 0.938 123.812 122.820 0.090 0.000 1.972 52 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 52 A C 0.734 178.403 177.584 0.141 0.000 1.169 52 A CA 0.768 52.859 52.037 0.091 0.000 0.635 52 A CB -0.314 18.730 19.000 0.073 0.000 0.810 52 A HN 0.175 nan 8.150 nan 0.000 0.446 53 K N 0.837 121.368 120.400 0.219 0.000 2.395 53 K HA 0.240 4.560 4.320 -0.000 0.000 0.283 53 K C 1.174 177.938 176.600 0.275 0.000 1.068 53 K CA 0.562 57.008 56.287 0.265 0.000 1.039 53 K CB 0.443 33.186 32.500 0.405 0.000 0.924 53 K HN 0.292 nan 8.250 nan 0.000 0.468 54 A N 4.481 127.421 122.820 0.199 0.000 2.084 54 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 54 A C 1.690 179.416 177.584 0.236 0.000 1.161 54 A CA 1.486 53.627 52.037 0.174 0.000 0.653 54 A CB -0.194 18.869 19.000 0.105 0.000 0.802 54 A HN 0.824 nan 8.150 nan 0.000 0.457 55 E N -1.683 118.688 120.200 0.285 0.000 1.994 55 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 55 E C 1.301 178.090 176.600 0.314 0.000 0.982 55 E CA 0.794 57.383 56.400 0.316 0.000 0.855 55 E CB -0.366 29.587 29.700 0.422 0.000 0.806 55 E HN 0.388 nan 8.360 nan 0.000 0.495 56 F N 0.503 120.382 119.950 -0.118 0.000 1.942 56 F HA -0.415 4.112 4.527 -0.000 0.000 0.208 56 F C 1.736 177.247 175.800 -0.481 0.000 1.228 56 F CA 2.312 59.871 58.000 -0.736 0.000 1.995 56 F CB -1.381 37.291 39.000 -0.547 0.000 0.551 56 F HN 0.211 nan 8.300 nan 0.000 0.280 57 Y N 0.803 121.280 120.300 0.295 0.000 2.688 57 Y HA 0.105 4.655 4.550 -0.000 0.000 0.311 57 Y C 2.176 178.122 175.900 0.077 0.000 1.185 57 Y CA 0.718 58.923 58.100 0.176 0.000 1.336 57 Y CB -1.214 37.299 38.460 0.089 0.000 1.015 57 Y HN 0.289 nan 8.280 nan 0.000 0.522 58 S N -0.251 115.558 115.700 0.181 0.000 2.269 58 S HA -0.085 4.385 4.470 -0.000 0.000 0.167 58 S C 1.075 175.730 174.600 0.092 0.000 1.319 58 S CA 0.042 58.327 58.200 0.143 0.000 2.086 58 S CB -0.206 63.102 63.200 0.181 0.000 0.582 58 S HN 0.506 nan 8.310 nan 0.000 0.360 59 E N -0.160 120.094 120.200 0.090 0.000 2.816 59 E HA 0.201 4.551 4.350 -0.000 0.000 0.260 59 E C -0.792 175.816 176.600 0.014 0.000 1.414 59 E CA -0.272 56.166 56.400 0.063 0.000 1.074 59 E CB 0.441 30.192 29.700 0.085 0.000 1.123 59 E HN 0.338 nan 8.360 nan 0.000 0.664 60 V N 3.251 123.168 119.914 0.006 0.000 2.397 60 V HA 0.061 4.181 4.120 -0.000 0.000 0.262 60 V C 0.040 176.096 176.094 -0.062 0.000 1.047 60 V CA -0.052 62.232 62.300 -0.027 0.000 1.003 60 V CB -0.806 31.006 31.823 -0.019 0.000 1.037 60 V HN 0.340 nan 8.190 nan 0.000 0.480 61 L N 3.561 124.698 121.223 -0.143 0.000 2.456 61 L HA 0.381 4.721 4.340 -0.000 0.000 0.277 61 L C 0.823 177.576 176.870 -0.195 0.000 1.124 61 L CA -0.201 54.503 54.840 -0.227 0.000 0.880 61 L CB -0.401 41.372 42.059 -0.477 0.000 1.192 61 L HN 0.672 nan 8.230 nan 0.000 0.463 62 T N 1.038 115.513 114.554 -0.133 0.000 2.992 62 T HA 0.506 4.856 4.350 -0.000 0.000 0.299 62 T C -0.043 174.559 174.700 -0.164 0.000 1.027 62 T CA -0.459 61.562 62.100 -0.132 0.000 1.001 62 T CB -0.076 68.745 68.868 -0.079 0.000 1.005 62 T HN 0.369 nan 8.240 nan 0.000 0.599 63 I N 4.561 124.982 120.570 -0.248 0.000 2.269 63 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 63 I C 0.288 176.293 176.117 -0.186 0.000 1.106 63 I CA -0.608 60.535 61.300 -0.260 0.000 1.248 63 I CB 0.775 38.498 38.000 -0.462 0.000 1.444 63 I HN 0.441 nan 8.210 nan 0.000 0.497 64 V N 7.017 126.858 119.914 -0.121 0.000 2.585 64 V HA 0.188 4.308 4.120 -0.000 0.000 0.296 64 V C 0.173 176.220 176.094 -0.079 0.000 1.035 64 V CA -0.160 62.088 62.300 -0.087 0.000 1.084 64 V CB 1.272 33.058 31.823 -0.061 0.000 0.953 64 V HN 0.486 nan 8.190 nan 0.000 0.483 65 V N 4.489 124.363 119.914 -0.067 0.000 2.569 65 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 65 V C -0.449 175.624 176.094 -0.035 0.000 1.044 65 V CA -0.586 61.684 62.300 -0.051 0.000 0.874 65 V CB 1.507 33.296 31.823 -0.056 0.000 1.002 65 V HN 0.991 nan 8.190 nan 0.000 0.424 66 D N 5.032 125.417 120.400 -0.025 0.000 2.737 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.238 66 D C 1.076 177.364 176.300 -0.019 0.000 1.157 66 D CA 1.791 55.780 54.000 -0.018 0.000 0.694 66 D CB -1.161 39.631 40.800 -0.014 0.000 1.021 66 D HN 1.969 nan 8.370 nan 0.000 0.420 67 G N 0.302 109.090 108.800 -0.020 0.000 2.160 67 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 67 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 67 G C 0.266 175.153 174.900 -0.022 0.000 1.008 67 G CA 1.347 46.436 45.100 -0.019 0.000 0.724 67 G HN 0.889 nan 8.290 nan 0.000 0.514 68 K N -1.470 118.913 120.400 -0.028 0.000 2.571 68 K HA 0.733 5.053 4.320 -0.000 0.000 0.289 68 K C -0.948 175.628 176.600 -0.041 0.000 1.028 68 K CA -1.127 55.142 56.287 -0.030 0.000 0.895 68 K CB 1.483 33.968 32.500 -0.025 0.000 1.534 68 K HN 0.102 nan 8.250 nan 0.000 0.421 69 E N 1.812 121.987 120.200 -0.042 0.000 2.212 69 E HA 0.263 4.613 4.350 -0.000 0.000 0.270 69 E C -0.067 176.500 176.600 -0.055 0.000 0.956 69 E CA -0.746 55.622 56.400 -0.054 0.000 0.825 69 E CB 1.256 30.927 29.700 -0.048 0.000 1.167 69 E HN 0.732 nan 8.360 nan 0.000 0.400 70 I N -0.465 120.061 120.570 -0.073 0.000 4.730 70 I HA 0.245 4.415 4.170 -0.000 0.000 0.332 70 I C -0.046 176.028 176.117 -0.071 0.000 1.299 70 I CA -0.307 60.951 61.300 -0.069 0.000 1.294 70 I CB -0.682 37.270 38.000 -0.082 0.000 1.317 70 I HN 0.580 nan 8.210 nan 0.000 0.457 71 K N 3.051 123.398 120.400 -0.087 0.000 4.361 71 K HA -0.100 4.220 4.320 -0.000 0.000 0.294 71 K C 0.055 176.605 176.600 -0.083 0.000 0.970 71 K CA 0.601 56.840 56.287 -0.079 0.000 0.913 71 K CB -1.187 31.284 32.500 -0.048 0.000 1.583 71 K HN 0.508 nan 8.250 nan 0.000 0.438 72 V N -1.362 118.473 119.914 -0.132 0.000 3.036 72 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 72 V C 0.356 176.431 176.094 -0.031 0.000 1.070 72 V CA -0.503 61.738 62.300 -0.098 0.000 1.056 72 V CB 1.907 33.599 31.823 -0.219 0.000 1.084 72 V HN 0.312 nan 8.190 nan 0.000 0.471 73 K N 1.821 122.250 120.400 0.047 0.000 2.427 73 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 73 K C -0.384 176.294 176.600 0.129 0.000 0.931 73 K CA -0.337 55.989 56.287 0.064 0.000 0.793 73 K CB 1.934 34.455 32.500 0.035 0.000 1.211 73 K HN 1.199 nan 8.250 nan 0.000 0.426 74 A N 3.809 126.717 122.820 0.146 0.000 2.515 74 A HA 0.035 4.355 4.320 -0.000 0.000 0.263 74 A C 0.764 178.404 177.584 0.094 0.000 1.096 74 A CA 0.473 52.590 52.037 0.134 0.000 0.769 74 A CB 0.262 19.346 19.000 0.139 0.000 1.040 74 A HN 0.746 nan 8.150 nan 0.000 0.505 75 Q N 1.342 121.138 119.800 -0.007 0.000 2.514 75 Q HA 0.136 4.476 4.340 -0.000 0.000 0.191 75 Q C -0.590 175.409 176.000 -0.002 0.000 0.968 75 Q CA 0.957 56.754 55.803 -0.011 0.000 0.852 75 Q CB 0.257 28.953 28.738 -0.069 0.000 1.051 75 Q HN 0.869 nan 8.270 nan 0.000 0.604 76 D N -0.496 119.870 120.400 -0.057 0.000 2.780 76 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 76 D C -1.584 174.662 176.300 -0.091 0.000 1.135 76 D CA -0.235 53.743 54.000 -0.036 0.000 0.859 76 D CB 2.905 43.705 40.800 -0.000 0.000 1.530 76 D HN -0.108 nan 8.370 nan 0.000 0.493 77 V N 3.125 123.011 119.914 -0.048 0.000 2.357 77 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 77 V C -0.862 175.221 176.094 -0.018 0.000 1.018 77 V CA -0.407 61.854 62.300 -0.064 0.000 0.841 77 V CB 1.364 33.164 31.823 -0.038 0.000 0.991 77 V HN 0.509 nan 8.190 nan 0.000 0.437 78 Q N 7.376 127.180 119.800 0.007 0.000 2.503 78 Q HA 0.363 4.703 4.340 -0.000 0.000 0.227 78 Q C 0.637 176.680 176.000 0.072 0.000 1.109 78 Q CA -0.550 55.288 55.803 0.058 0.000 0.922 78 Q CB 0.532 29.342 28.738 0.120 0.000 1.249 78 Q HN 0.927 nan 8.270 nan 0.000 0.530 79 R N 1.542 122.070 120.500 0.048 0.000 2.716 79 R HA 0.256 4.596 4.340 -0.000 0.000 0.202 79 R C -0.311 176.052 176.300 0.105 0.000 1.114 79 R CA -0.500 55.637 56.100 0.062 0.000 1.084 79 R CB 0.078 30.402 30.300 0.040 0.000 1.282 79 R HN 0.474 nan 8.270 nan 0.000 0.506 80 H N -0.367 118.714 119.070 0.018 0.000 2.472 80 H HA 0.265 4.821 4.556 -0.000 0.000 0.338 80 H C -1.875 173.477 175.328 0.041 0.000 1.133 80 H CA -1.933 54.128 56.048 0.021 0.000 1.216 80 H CB 1.874 31.624 29.762 -0.021 0.000 1.497 80 H HN 0.355 nan 8.280 nan 0.000 0.500 81 P HA -0.198 nan 4.420 nan 0.000 0.216 81 P C -0.106 177.367 177.300 0.289 0.000 1.154 81 P CA 2.277 65.380 63.100 0.006 0.000 0.865 81 P CB 0.101 31.796 31.700 -0.009 0.000 0.789 82 Y N -5.282 115.187 120.300 0.282 0.000 3.189 82 Y HA 0.382 4.932 4.550 -0.000 0.000 0.213 82 Y C 0.141 176.175 175.900 0.224 0.000 1.032 82 Y CA -0.872 57.368 58.100 0.233 0.000 1.482 82 Y CB -0.353 38.183 38.460 0.127 0.000 1.460 82 Y HN -0.498 nan 8.280 nan 0.000 0.398 83 K N 4.384 124.508 120.400 -0.461 0.000 2.430 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 83 K C -2.631 173.706 176.600 -0.438 0.000 1.063 83 K CA -1.432 54.490 56.287 -0.607 0.000 1.071 83 K CB 0.068 31.973 32.500 -0.992 0.000 0.899 83 K HN 0.200 nan 8.250 nan 0.000 0.473 84 P HA -0.081 nan 4.420 nan 0.000 0.250 84 P C -0.445 176.758 177.300 -0.161 0.000 1.198 84 P CA 0.646 63.670 63.100 -0.126 0.000 1.118 84 P CB -0.079 31.570 31.700 -0.084 0.000 1.208 85 K N 1.249 121.580 120.400 -0.116 0.000 2.770 85 K HA 0.495 4.815 4.320 -0.000 0.000 0.289 85 K C -1.379 175.257 176.600 0.059 0.000 1.051 85 K CA -1.063 55.208 56.287 -0.026 0.000 0.814 85 K CB 0.541 32.979 32.500 -0.104 0.000 1.512 85 K HN -0.017 nan 8.250 nan 0.000 0.368 86 L N -0.160 121.054 121.223 -0.016 0.000 2.421 86 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 86 L C 0.587 177.403 176.870 -0.090 0.000 1.036 86 L CA -0.632 54.084 54.840 -0.207 0.000 0.829 86 L CB 1.443 43.116 42.059 -0.644 0.000 1.437 86 L HN 0.835 nan 8.230 nan 0.000 0.488 87 Q N -1.571 118.319 119.800 0.150 0.000 2.106 87 Q HA 0.158 4.498 4.340 -0.000 0.000 0.230 87 Q C -1.020 175.245 176.000 0.442 0.000 0.720 87 Q CA -0.169 55.822 55.803 0.314 0.000 0.899 87 Q CB 1.759 30.629 28.738 0.220 0.000 1.232 87 Q HN 0.639 nan 8.270 nan 0.000 0.461 88 H N -0.237 119.010 119.070 0.295 0.000 2.988 88 H HA 0.418 4.974 4.556 -0.000 0.000 0.284 88 H C -1.934 173.406 175.328 0.021 0.000 1.284 88 H CA -0.717 55.365 56.048 0.058 0.000 1.431 88 H CB 0.766 30.526 29.762 -0.004 0.000 1.954 88 H HN 0.147 nan 8.280 nan 0.000 0.509 89 I N 0.145 120.210 120.570 -0.843 0.000 2.913 89 I HA 0.502 4.672 4.170 -0.000 0.000 0.302 89 I C -1.317 174.303 176.117 -0.828 0.000 1.246 89 I CA -1.033 59.856 61.300 -0.685 0.000 1.010 89 I CB 2.679 40.333 38.000 -0.576 0.000 1.259 89 I HN 0.442 nan 8.210 nan 0.000 0.434 90 D N 4.761 124.844 120.400 -0.529 0.000 2.479 90 D HA 0.450 5.090 4.640 -0.000 0.000 0.218 90 D C -0.812 175.223 176.300 -0.442 0.000 1.131 90 D CA 0.213 54.003 54.000 -0.351 0.000 0.916 90 D CB 0.472 41.228 40.800 -0.074 0.000 1.022 90 D HN 0.277 nan 8.370 nan 0.000 0.515 91 F N 1.169 120.960 119.950 -0.265 0.000 2.410 91 F HA 0.326 4.853 4.527 -0.000 0.000 0.334 91 F C 1.250 176.810 175.800 -0.399 0.000 1.134 91 F CA -0.606 57.245 58.000 -0.248 0.000 1.227 91 F CB 0.747 39.645 39.000 -0.171 0.000 1.194 91 F HN 0.067 nan 8.300 nan 0.000 0.571 92 V N 0.916 120.786 119.914 -0.074 0.000 3.271 92 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 92 V C 0.027 176.083 176.094 -0.064 0.000 1.303 92 V CA -0.801 61.391 62.300 -0.181 0.000 1.038 92 V CB 2.047 33.774 31.823 -0.159 0.000 1.197 92 V HN 0.810 nan 8.190 nan 0.000 0.478 93 R N -0.445 120.031 120.500 -0.040 0.000 2.562 93 R HA 0.725 5.065 4.340 -0.000 0.000 0.191 93 R C 0.500 176.797 176.300 -0.005 0.000 0.835 93 R CA 0.579 56.668 56.100 -0.019 0.000 1.036 93 R CB 0.924 31.221 30.300 -0.005 0.000 1.437 93 R HN 0.935 nan 8.270 nan 0.000 0.654 94 A N 0.000 122.824 122.820 0.007 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.046 52.037 0.015 0.000 0.836 94 A CB 0.000 19.013 19.000 0.022 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486