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 2wrr_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.682 177.584 0.164 0.000 1.274 2 A CA 0.000 52.074 52.037 0.062 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 H N 1.418 120.488 119.070 0.000 0.000 3.330 3 H HA 0.121 4.677 4.556 0.000 0.000 0.260 3 H C 0.279 175.607 175.328 0.000 0.000 1.439 3 H CA 0.260 56.309 56.048 0.000 0.000 1.540 3 H CB 0.247 30.009 29.762 0.000 0.000 1.698 3 H HN 0.336 nan 8.280 nan 0.000 0.516 4 K N 4.731 125.193 120.400 0.104 0.000 2.265 4 K HA 0.039 4.359 4.320 0.000 0.000 0.242 4 K C -0.197 176.424 176.600 0.034 0.000 1.137 4 K CA -0.811 55.510 56.287 0.056 0.000 1.082 4 K CB -0.017 32.506 32.500 0.038 0.000 1.731 4 K HN 0.293 nan 8.250 nan 0.000 0.392 5 K N 1.477 121.899 120.400 0.036 0.000 2.579 5 K HA -0.112 4.208 4.320 0.000 0.000 0.277 5 K C 0.641 177.245 176.600 0.007 0.000 0.985 5 K CA 0.528 56.824 56.287 0.014 0.000 1.088 5 K CB 0.049 32.559 32.500 0.018 0.000 0.836 5 K HN 0.765 nan 8.250 nan 0.000 0.487 6 G N 2.114 110.912 108.800 -0.003 0.000 2.664 6 G HA2 0.355 4.315 3.960 0.000 0.000 0.242 6 G HA3 0.355 4.315 3.960 0.000 0.000 0.242 6 G C -0.318 174.582 174.900 0.000 0.000 1.225 6 G CA -0.494 44.605 45.100 -0.002 0.000 0.849 6 G HN 0.440 nan 8.290 nan 0.000 0.581 7 L N -0.306 120.917 121.223 0.000 0.000 2.393 7 L HA 0.583 4.923 4.340 0.000 0.000 0.260 7 L C 1.093 177.963 176.870 0.000 0.000 1.002 7 L CA -0.747 54.094 54.840 0.001 0.000 0.818 7 L CB 2.291 44.352 42.059 0.003 0.000 1.369 7 L HN 0.771 nan 8.230 nan 0.000 0.412 8 G N 0.136 108.936 108.800 0.000 0.000 3.229 8 G HA2 0.616 4.576 3.960 0.000 0.000 0.165 8 G HA3 0.616 4.576 3.960 0.000 0.000 0.165 8 G C -0.144 174.756 174.900 0.000 0.000 1.753 8 G CA 0.655 45.755 45.100 0.000 0.000 1.054 8 G HN 0.717 nan 8.290 nan 0.000 0.544 9 S N -3.640 112.060 115.700 0.001 0.000 2.755 9 S HA 0.684 5.154 4.470 0.000 0.000 0.286 9 S C -1.059 173.542 174.600 0.001 0.000 1.207 9 S CA -0.424 57.777 58.200 0.001 0.000 0.892 9 S CB 1.448 64.648 63.200 0.001 0.000 1.240 9 S HN 0.706 nan 8.310 nan 0.000 0.525 10 T N 0.726 115.281 114.554 0.001 0.000 2.896 10 T HA 0.630 4.980 4.350 0.000 0.000 0.297 10 T C -0.916 173.785 174.700 0.001 0.000 1.108 10 T CA -0.825 61.275 62.100 0.001 0.000 1.004 10 T CB 1.755 70.623 68.868 0.001 0.000 1.159 10 T HN 0.608 nan 8.240 nan 0.000 0.499 11 R N 1.593 122.094 120.500 0.001 0.000 2.834 11 R HA 0.334 4.674 4.340 0.000 0.000 0.362 11 R C -0.350 175.950 176.300 0.001 0.000 1.147 11 R CA -0.226 55.874 56.100 0.001 0.000 1.125 11 R CB -0.080 30.220 30.300 0.001 0.000 1.361 11 R HN 0.483 nan 8.270 nan 0.000 0.598 12 N N -1.192 117.509 118.700 0.001 0.000 1.986 12 N HA 0.005 4.745 4.740 0.000 0.000 0.227 12 N C 0.812 176.323 175.510 0.002 0.000 1.387 12 N CA -0.119 52.932 53.050 0.001 0.000 0.810 12 N CB 0.938 39.426 38.487 0.001 0.000 1.140 12 N HN 0.230 nan 8.380 nan 0.000 0.504 13 G N 1.490 110.291 108.800 0.002 0.000 3.266 13 G HA2 0.035 3.995 3.960 0.000 0.000 0.238 13 G HA3 0.035 3.995 3.960 0.000 0.000 0.238 13 G C -0.159 174.742 174.900 0.002 0.000 1.076 13 G CA -0.106 44.995 45.100 0.002 0.000 1.804 13 G HN 0.218 nan 8.290 nan 0.000 0.600 14 R N -0.087 120.414 120.500 0.002 0.000 2.698 14 R HA 0.702 5.042 4.340 0.000 0.000 0.275 14 R C -2.219 174.082 176.300 0.002 0.000 1.001 14 R CA -1.089 55.012 56.100 0.002 0.000 0.896 14 R CB 2.093 32.394 30.300 0.002 0.000 1.218 14 R HN 0.028 nan 8.270 nan 0.000 0.462 15 D N 0.686 121.087 120.400 0.002 0.000 2.871 15 D HA 0.090 4.730 4.640 0.000 0.000 0.209 15 D C -1.329 174.973 176.300 0.003 0.000 1.292 15 D CA -0.234 53.768 54.000 0.003 0.000 0.869 15 D CB 2.599 43.401 40.800 0.003 0.000 1.663 15 D HN 0.439 nan 8.370 nan 0.000 0.557 16 S N 2.488 118.189 115.700 0.003 0.000 2.549 16 S HA 0.175 4.645 4.470 0.000 0.000 0.279 16 S C 0.173 174.775 174.600 0.003 0.000 1.321 16 S CA -0.161 58.041 58.200 0.003 0.000 1.054 16 S CB 0.660 63.862 63.200 0.003 0.000 0.899 16 S HN 0.454 nan 8.310 nan 0.000 0.497 17 Q N 2.709 122.511 119.800 0.003 0.000 2.658 17 Q HA 0.025 4.365 4.340 0.000 0.000 0.367 17 Q C -0.227 175.775 176.000 0.004 0.000 1.107 17 Q CA 0.975 56.780 55.803 0.003 0.000 1.128 17 Q CB 0.085 28.825 28.738 0.003 0.000 1.099 17 Q HN 0.764 nan 8.270 nan 0.000 0.418 18 A N 5.316 128.139 122.820 0.005 0.000 2.395 18 A HA 0.242 4.562 4.320 0.000 0.000 0.286 18 A C -0.544 177.044 177.584 0.006 0.000 1.193 18 A CA -0.378 51.662 52.037 0.006 0.000 0.852 18 A CB 0.040 19.044 19.000 0.006 0.000 1.118 18 A HN 0.671 nan 8.150 nan 0.000 0.524 19 K N 2.875 123.279 120.400 0.006 0.000 2.273 19 K HA 0.224 4.544 4.320 0.000 0.000 0.287 19 K C -0.510 176.094 176.600 0.006 0.000 1.089 19 K CA -0.291 56.000 56.287 0.006 0.000 0.909 19 K CB 0.795 33.299 32.500 0.007 0.000 1.123 19 K HN 0.559 nan 8.250 nan 0.000 0.473 20 R N 3.307 123.811 120.500 0.006 0.000 2.853 20 R HA 0.094 4.434 4.340 0.000 0.000 0.238 20 R C -0.123 176.179 176.300 0.003 0.000 1.538 20 R CA 0.217 56.321 56.100 0.006 0.000 1.166 20 R CB -0.776 29.528 30.300 0.007 0.000 1.201 20 R HN 0.404 nan 8.270 nan 0.000 0.606 21 L N -0.076 121.149 121.223 0.002 0.000 2.492 21 L HA 0.830 5.170 4.340 0.000 0.000 0.263 21 L C 1.016 177.879 176.870 -0.012 0.000 1.062 21 L CA -0.805 54.033 54.840 -0.003 0.000 0.817 21 L CB 0.934 42.996 42.059 0.004 0.000 1.441 21 L HN 0.634 nan 8.230 nan 0.000 0.493 22 G N -0.918 107.865 108.800 -0.029 0.000 2.343 22 G HA2 -0.008 3.952 3.960 0.000 0.000 0.562 22 G HA3 -0.008 3.952 3.960 0.000 0.000 0.562 22 G C -1.168 173.666 174.900 -0.110 0.000 1.269 22 G CA -0.818 44.249 45.100 -0.054 0.000 1.011 22 G HN 0.409 nan 8.290 nan 0.000 0.498 23 V N 1.305 121.122 119.914 -0.162 0.000 2.963 23 V HA 0.397 4.517 4.120 0.000 0.000 0.306 23 V C 1.043 177.013 176.094 -0.206 0.000 1.077 23 V CA 0.654 62.799 62.300 -0.258 0.000 1.124 23 V CB 1.500 33.099 31.823 -0.373 0.000 0.987 23 V HN 0.802 nan 8.190 nan 0.000 0.487 24 K N 1.914 122.172 120.400 -0.236 0.000 2.493 24 K HA 0.320 4.640 4.320 0.000 0.000 0.201 24 K C 0.581 177.100 176.600 -0.136 0.000 1.355 24 K CA 0.127 56.335 56.287 -0.131 0.000 0.953 24 K CB 0.520 32.978 32.500 -0.069 0.000 1.316 24 K HN 0.451 nan 8.250 nan 0.000 0.522 25 R N -0.246 120.109 120.500 -0.243 0.000 3.029 25 R HA 0.547 4.887 4.340 0.000 0.000 0.239 25 R C -0.286 175.815 176.300 -0.331 0.000 1.351 25 R CA -0.649 55.388 56.100 -0.104 0.000 1.052 25 R CB 0.375 30.666 30.300 -0.015 0.000 1.354 25 R HN -0.095 nan 8.270 nan 0.000 0.499 26 Y N -0.689 119.675 120.300 0.106 0.000 2.900 26 Y HA 0.266 4.816 4.550 0.000 0.000 0.318 26 Y C -0.519 175.459 175.900 0.130 0.000 1.457 26 Y CA -1.211 57.012 58.100 0.205 0.000 1.082 26 Y CB 0.629 39.194 38.460 0.174 0.000 1.419 26 Y HN 0.353 nan 8.280 nan 0.000 0.459 27 E N -0.129 120.312 120.200 0.402 0.000 2.283 27 E HA 0.512 4.862 4.350 0.000 0.000 0.278 27 E C 0.596 177.298 176.600 0.171 0.000 1.027 27 E CA 0.187 56.721 56.400 0.222 0.000 0.843 27 E CB 0.903 30.754 29.700 0.251 0.000 1.062 27 E HN 0.878 nan 8.360 nan 0.000 0.401 28 G N 2.361 111.226 108.800 0.109 0.000 2.179 28 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 28 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 28 G C -0.373 174.571 174.900 0.072 0.000 0.990 28 G CA -0.248 44.898 45.100 0.077 0.000 0.646 28 G HN 0.446 nan 8.290 nan 0.000 0.517 29 Q N 0.567 120.422 119.800 0.092 0.000 2.303 29 Q HA 0.583 4.923 4.340 0.000 0.000 0.267 29 Q C 0.288 176.325 176.000 0.063 0.000 1.011 29 Q CA -0.605 55.249 55.803 0.084 0.000 0.740 29 Q CB 2.895 31.711 28.738 0.130 0.000 1.250 29 Q HN 0.858 nan 8.270 nan 0.000 0.458 30 V N 0.202 120.143 119.914 0.044 0.000 3.319 30 V HA 0.680 4.800 4.120 0.000 0.000 0.303 30 V C 0.092 176.205 176.094 0.031 0.000 1.094 30 V CA -0.416 61.902 62.300 0.031 0.000 1.106 30 V CB 1.341 33.179 31.823 0.024 0.000 1.099 30 V HN 0.572 nan 8.190 nan 0.000 0.476 31 V N 0.222 120.150 119.914 0.023 0.000 2.719 31 V HA 0.529 4.649 4.120 0.000 0.000 0.289 31 V C -0.139 175.965 176.094 0.017 0.000 1.167 31 V CA -1.088 61.225 62.300 0.023 0.000 0.929 31 V CB 0.642 32.480 31.823 0.024 0.000 1.050 31 V HN 1.086 nan 8.190 nan 0.000 0.448 32 R N 2.462 122.970 120.500 0.013 0.000 2.802 32 R HA 0.448 4.788 4.340 0.000 0.000 0.264 32 R C 0.838 177.138 176.300 0.001 0.000 0.996 32 R CA 0.560 56.663 56.100 0.004 0.000 1.123 32 R CB 0.390 30.690 30.300 0.001 0.000 0.996 32 R HN 1.178 nan 8.270 nan 0.000 0.444 33 A N 1.001 123.813 122.820 -0.014 0.000 2.462 33 A HA 0.406 4.726 4.320 0.000 0.000 0.243 33 A C 1.372 178.924 177.584 -0.053 0.000 1.076 33 A CA 0.627 52.642 52.037 -0.037 0.000 0.773 33 A CB -0.012 18.952 19.000 -0.060 0.000 1.010 33 A HN 0.879 nan 8.150 nan 0.000 0.493 34 G N 2.028 110.782 108.800 -0.078 0.000 2.397 34 G HA2 -0.244 3.716 3.960 0.000 0.000 0.211 34 G HA3 -0.244 3.716 3.960 0.000 0.000 0.211 34 G C 0.309 175.219 174.900 0.016 0.000 1.077 34 G CA 0.193 45.249 45.100 -0.072 0.000 0.649 34 G HN 0.949 nan 8.290 nan 0.000 0.511 35 N N 1.534 120.251 118.700 0.028 0.000 2.329 35 N HA 0.444 5.184 4.740 0.000 0.000 0.237 35 N C 0.562 176.128 175.510 0.093 0.000 1.258 35 N CA 0.958 54.036 53.050 0.046 0.000 0.866 35 N CB 0.617 39.124 38.487 0.034 0.000 1.102 35 N HN 0.934 nan 8.380 nan 0.000 0.440 36 I N -1.384 119.232 120.570 0.077 0.000 2.525 36 I HA 0.313 4.483 4.170 0.000 0.000 0.301 36 I C 0.218 176.337 176.117 0.004 0.000 0.992 36 I CA -0.803 60.546 61.300 0.082 0.000 1.162 36 I CB 1.234 39.271 38.000 0.062 0.000 1.332 36 I HN 0.388 nan 8.210 nan 0.000 0.458 37 L N 4.382 125.580 121.223 -0.042 0.000 2.116 37 L HA 0.343 4.683 4.340 0.000 0.000 0.200 37 L C 0.198 176.971 176.870 -0.161 0.000 1.084 37 L CA 0.554 55.325 54.840 -0.115 0.000 0.766 37 L CB -0.221 41.745 42.059 -0.154 0.000 0.930 37 L HN 0.477 nan 8.230 nan 0.000 0.453 38 V N 0.186 119.996 119.914 -0.174 0.000 2.733 38 V HA 0.372 4.492 4.120 0.000 0.000 0.306 38 V C -0.614 175.403 176.094 -0.129 0.000 1.084 38 V CA -0.781 61.403 62.300 -0.193 0.000 0.905 38 V CB 2.413 34.037 31.823 -0.332 0.000 1.010 38 V HN 0.149 nan 8.190 nan 0.000 0.424 39 R N 3.988 124.436 120.500 -0.087 0.000 2.608 39 R HA 0.286 4.626 4.340 0.000 0.000 0.277 39 R C 0.229 176.514 176.300 -0.024 0.000 1.341 39 R CA -0.085 55.991 56.100 -0.040 0.000 1.199 39 R CB 0.606 30.892 30.300 -0.023 0.000 1.156 39 R HN 0.942 nan 8.270 nan 0.000 0.558 40 Q N 0.204 120.000 119.800 -0.005 0.000 2.166 40 Q HA 0.466 4.806 4.340 0.000 0.000 0.226 40 Q C 0.241 176.292 176.000 0.085 0.000 0.989 40 Q CA -0.856 54.967 55.803 0.034 0.000 0.966 40 Q CB 1.385 30.149 28.738 0.043 0.000 1.173 40 Q HN 0.024 nan 8.270 nan 0.000 0.509 41 R N 0.078 120.630 120.500 0.086 0.000 1.769 41 R HA 0.297 4.637 4.340 0.000 0.000 0.141 41 R C 1.810 178.222 176.300 0.187 0.000 1.855 41 R CA 1.214 57.383 56.100 0.117 0.000 1.662 41 R CB -1.208 29.133 30.300 0.069 0.000 1.064 41 R HN 0.844 nan 8.270 nan 0.000 0.499 42 G N -1.848 106.991 108.800 0.064 0.000 2.454 42 G HA2 -0.087 3.873 3.960 0.000 0.000 0.214 42 G HA3 -0.087 3.873 3.960 0.000 0.000 0.214 42 G C 0.028 174.614 174.900 -0.524 0.000 1.217 42 G CA 1.501 46.577 45.100 -0.040 0.000 0.799 42 G HN 0.463 nan 8.290 nan 0.000 0.538 43 T N -0.915 113.427 114.554 -0.353 0.000 4.350 43 T HA 0.186 4.536 4.350 0.000 0.000 0.164 43 T C 1.086 175.639 174.700 -0.245 0.000 0.638 43 T CA -0.424 61.425 62.100 -0.418 0.000 1.149 43 T CB -0.541 68.004 68.868 -0.538 0.000 1.068 43 T HN 0.250 nan 8.240 nan 0.000 0.531 44 R N 0.547 120.975 120.500 -0.121 0.000 2.092 44 R HA 0.158 4.498 4.340 0.000 0.000 0.231 44 R C -0.229 175.828 176.300 -0.404 0.000 1.119 44 R CA 1.101 57.098 56.100 -0.172 0.000 0.970 44 R CB 0.121 30.450 30.300 0.049 0.000 0.864 44 R HN 0.380 nan 8.270 nan 0.000 0.440 45 F N 1.474 121.295 119.950 -0.214 0.000 2.552 45 F HA 0.332 4.859 4.527 0.000 0.000 0.369 45 F C -0.237 175.323 175.800 -0.399 0.000 1.112 45 F CA -1.151 56.700 58.000 -0.248 0.000 1.129 45 F CB 1.008 39.941 39.000 -0.112 0.000 1.360 45 F HN -0.371 nan 8.300 nan 0.000 0.473 46 K N 3.691 123.762 120.400 -0.549 0.000 2.451 46 K HA 0.116 4.436 4.320 0.000 0.000 0.280 46 K C -2.163 174.105 176.600 -0.554 0.000 1.020 46 K CA -1.309 54.591 56.287 -0.644 0.000 1.008 46 K CB 0.251 32.232 32.500 -0.866 0.000 0.917 46 K HN 0.190 nan 8.250 nan 0.000 0.478 47 P HA -0.204 nan 4.420 nan 0.000 0.277 47 P C -0.080 177.265 177.300 0.076 0.000 1.237 47 P CA 0.420 63.481 63.100 -0.065 0.000 0.819 47 P CB 0.426 32.114 31.700 -0.020 0.000 0.841 48 G N -0.626 108.208 108.800 0.056 0.000 3.042 48 G HA2 0.467 4.427 3.960 0.000 0.000 0.278 48 G HA3 0.467 4.427 3.960 0.000 0.000 0.278 48 G C -1.253 173.842 174.900 0.324 0.000 1.371 48 G CA -0.860 44.307 45.100 0.112 0.000 1.009 48 G HN 0.278 nan 8.290 nan 0.000 0.523 49 K N 0.677 121.440 120.400 0.605 0.000 2.451 49 K HA 0.108 4.428 4.320 0.000 0.000 0.280 49 K C -0.092 176.603 176.600 0.158 0.000 1.020 49 K CA 0.311 56.735 56.287 0.227 0.000 1.008 49 K CB 0.276 32.794 32.500 0.031 0.000 0.917 49 K HN 0.499 nan 8.250 nan 0.000 0.478 50 N N -0.128 118.639 118.700 0.111 0.000 2.741 50 N HA -0.170 4.570 4.740 0.000 0.000 0.250 50 N C -1.621 173.962 175.510 0.122 0.000 1.115 50 N CA 0.837 53.943 53.050 0.092 0.000 0.724 50 N CB -0.913 37.611 38.487 0.062 0.000 1.090 50 N HN 0.225 nan 8.380 nan 0.000 0.558 51 V N -0.564 119.437 119.914 0.145 0.000 2.445 51 V HA 0.770 4.890 4.120 0.000 0.000 0.283 51 V C 0.912 177.089 176.094 0.138 0.000 1.014 51 V CA -0.323 62.065 62.300 0.148 0.000 0.852 51 V CB 1.596 33.463 31.823 0.073 0.000 1.021 51 V HN 0.279 nan 8.190 nan 0.000 0.435 52 G N 3.381 112.329 108.800 0.247 0.000 2.753 52 G HA2 0.912 4.872 3.960 0.000 0.000 0.285 52 G HA3 0.912 4.872 3.960 0.000 0.000 0.285 52 G C -0.888 173.921 174.900 -0.152 0.000 1.344 52 G CA -0.742 44.469 45.100 0.185 0.000 1.050 52 G HN 0.650 nan 8.290 nan 0.000 0.532 53 M N -0.801 118.737 119.600 -0.103 0.000 2.490 53 M HA 0.554 5.034 4.480 0.000 0.000 0.286 53 M C -0.619 175.687 176.300 0.011 0.000 1.185 53 M CA -0.479 54.648 55.300 -0.288 0.000 0.912 53 M CB 1.624 34.116 32.600 -0.181 0.000 1.744 53 M HN 0.911 nan 8.290 nan 0.000 0.494 54 G N 2.057 110.869 108.800 0.020 0.000 3.212 54 G HA2 0.517 4.477 3.960 0.000 0.000 0.188 54 G HA3 0.517 4.477 3.960 0.000 0.000 0.188 54 G C 0.072 174.957 174.900 -0.025 0.000 1.254 54 G CA -0.654 44.489 45.100 0.072 0.000 0.957 54 G HN 0.828 nan 8.290 nan 0.000 0.596 55 R N 0.375 120.823 120.500 -0.086 0.000 2.635 55 R HA -0.208 4.132 4.340 0.000 0.000 0.184 55 R C 2.111 178.156 176.300 -0.425 0.000 0.847 55 R CA 2.291 58.248 56.100 -0.238 0.000 0.772 55 R CB -0.992 29.221 30.300 -0.144 0.000 0.660 55 R HN 0.730 nan 8.270 nan 0.000 0.460 56 D N 0.344 120.595 120.400 -0.248 0.000 2.435 56 D HA -0.203 4.437 4.640 0.000 0.000 0.224 56 D C -0.528 175.730 176.300 -0.071 0.000 0.987 56 D CA 0.346 54.231 54.000 -0.193 0.000 0.989 56 D CB -0.503 40.253 40.800 -0.073 0.000 0.861 56 D HN 0.290 nan 8.370 nan 0.000 0.512 57 F N -0.861 119.056 119.950 -0.055 0.000 2.184 57 F HA -0.179 4.348 4.527 0.000 0.000 0.319 57 F C 0.114 175.848 175.800 -0.111 0.000 1.088 57 F CA 0.463 58.413 58.000 -0.084 0.000 1.118 57 F CB -1.976 36.990 39.000 -0.057 0.000 1.600 57 F HN 0.030 nan 8.300 nan 0.000 0.769 58 T N 3.520 118.074 114.554 0.000 0.000 2.816 58 T HA 0.853 5.203 4.350 0.000 0.000 0.299 58 T C -0.432 174.068 174.700 -0.333 0.000 1.230 58 T CA -1.073 60.954 62.100 -0.122 0.000 1.007 58 T CB 2.233 71.048 68.868 -0.088 0.000 1.289 58 T HN 0.358 nan 8.240 nan 0.000 0.508 59 L N 2.289 123.319 121.223 -0.323 0.000 2.342 59 L HA 0.857 5.197 4.340 0.000 0.000 0.271 59 L C -0.757 175.941 176.870 -0.287 0.000 1.008 59 L CA -0.825 53.766 54.840 -0.414 0.000 0.818 59 L CB 1.210 43.119 42.059 -0.249 0.000 1.296 59 L HN 0.710 nan 8.230 nan 0.000 0.427 60 F N 0.088 120.017 119.950 -0.034 0.000 3.750 60 F HA 0.980 5.507 4.527 0.000 0.000 0.327 60 F C -0.888 174.895 175.800 -0.028 0.000 1.225 60 F CA -1.456 56.525 58.000 -0.032 0.000 0.928 60 F CB 0.655 39.645 39.000 -0.017 0.000 1.670 60 F HN 0.495 nan 8.300 nan 0.000 0.521 61 A N -0.156 122.886 122.820 0.370 0.000 2.612 61 A HA 0.685 5.005 4.320 0.000 0.000 0.293 61 A C -0.901 176.668 177.584 -0.025 0.000 1.075 61 A CA -0.279 51.852 52.037 0.156 0.000 0.680 61 A CB 1.070 20.120 19.000 0.084 0.000 1.279 61 A HN 1.247 nan 8.150 nan 0.000 0.411 62 L N -0.464 120.751 121.223 -0.012 0.000 2.766 62 L HA 0.584 4.924 4.340 0.000 0.000 0.242 62 L C -0.119 176.734 176.870 -0.028 0.000 1.136 62 L CA -0.315 54.488 54.840 -0.061 0.000 0.933 62 L CB 0.162 42.194 42.059 -0.045 0.000 1.241 62 L HN 0.753 nan 8.230 nan 0.000 0.522 63 V N -2.674 117.237 119.914 -0.004 0.000 2.697 63 V HA 0.464 4.584 4.120 0.000 0.000 0.300 63 V C -0.770 175.329 176.094 0.007 0.000 1.115 63 V CA -0.992 61.308 62.300 -0.000 0.000 0.912 63 V CB 1.387 33.214 31.823 0.006 0.000 1.024 63 V HN 0.129 nan 8.190 nan 0.000 0.431 64 D N 2.805 123.207 120.400 0.003 0.000 2.243 64 D HA 0.490 5.130 4.640 0.000 0.000 0.237 64 D C 0.650 176.956 176.300 0.011 0.000 1.364 64 D CA 1.175 55.179 54.000 0.007 0.000 0.927 64 D CB 0.602 41.405 40.800 0.005 0.000 1.216 64 D HN 1.746 nan 8.370 nan 0.000 0.517 65 G N -2.111 106.696 108.800 0.013 0.000 2.362 65 G HA2 0.060 4.020 3.960 0.000 0.000 0.656 65 G HA3 0.060 4.020 3.960 0.000 0.000 0.656 65 G C -0.932 173.978 174.900 0.016 0.000 1.376 65 G CA -0.633 44.475 45.100 0.014 0.000 0.971 65 G HN 0.440 nan 8.290 nan 0.000 0.636 66 V N 0.671 120.597 119.914 0.020 0.000 2.655 66 V HA 0.364 4.484 4.120 0.000 0.000 0.300 66 V C 1.278 177.380 176.094 0.014 0.000 1.044 66 V CA 0.085 62.401 62.300 0.026 0.000 1.095 66 V CB 1.107 32.950 31.823 0.034 0.000 0.952 66 V HN 0.841 nan 8.190 nan 0.000 0.485 67 V N 5.054 124.967 119.914 -0.001 0.000 3.262 67 V HA 0.690 4.810 4.120 0.000 0.000 0.313 67 V C -0.081 175.976 176.094 -0.063 0.000 1.070 67 V CA -0.507 61.751 62.300 -0.070 0.000 1.049 67 V CB 1.544 33.272 31.823 -0.159 0.000 1.157 67 V HN 1.069 nan 8.190 nan 0.000 0.454 68 E N -0.083 120.010 120.200 -0.177 0.000 2.389 68 E HA 0.475 4.825 4.350 0.000 0.000 0.281 68 E C -2.144 174.336 176.600 -0.199 0.000 1.072 68 E CA -0.773 55.595 56.400 -0.054 0.000 0.845 68 E CB 1.317 31.062 29.700 0.075 0.000 1.239 68 E HN 0.283 nan 8.360 nan 0.000 0.434 69 F N 0.565 120.587 119.950 0.120 0.000 2.483 69 F HA 0.512 5.039 4.527 0.000 0.000 0.329 69 F C 0.134 176.019 175.800 0.141 0.000 1.064 69 F CA -0.661 57.415 58.000 0.127 0.000 0.986 69 F CB 2.056 41.144 39.000 0.147 0.000 1.218 69 F HN 0.489 nan 8.300 nan 0.000 0.484 70 Q N 2.037 122.036 119.800 0.332 0.000 2.269 70 Q HA 0.196 4.536 4.340 0.000 0.000 0.263 70 Q C -2.036 174.088 176.000 0.206 0.000 0.983 70 Q CA -0.677 55.260 55.803 0.224 0.000 0.777 70 Q CB 1.926 30.784 28.738 0.200 0.000 1.273 70 Q HN 0.755 nan 8.270 nan 0.000 0.440 71 D N 3.261 123.749 120.400 0.147 0.000 2.177 71 D HA 0.293 4.933 4.640 0.000 0.000 0.247 71 D C -0.148 176.192 176.300 0.067 0.000 1.063 71 D CA -0.196 53.869 54.000 0.110 0.000 0.867 71 D CB 1.158 41.997 40.800 0.064 0.000 1.168 71 D HN 0.718 nan 8.370 nan 0.000 0.445 72 R N 1.963 122.506 120.500 0.071 0.000 2.549 72 R HA 0.226 4.566 4.340 0.000 0.000 0.344 72 R C 1.507 177.825 176.300 0.029 0.000 0.979 72 R CA 0.093 56.216 56.100 0.038 0.000 1.140 72 R CB 0.819 31.137 30.300 0.030 0.000 1.377 72 R HN 0.712 nan 8.270 nan 0.000 0.541 73 G N 2.473 111.284 108.800 0.019 0.000 4.297 73 G HA2 -0.413 3.547 3.960 0.000 0.000 0.359 73 G HA3 -0.413 3.547 3.960 0.000 0.000 0.359 73 G C 0.890 175.789 174.900 -0.001 0.000 1.454 73 G CA 0.630 45.729 45.100 -0.003 0.000 1.272 73 G HN 0.250 nan 8.290 nan 0.000 0.797 74 R N 1.064 121.566 120.500 0.004 0.000 2.535 74 R HA 0.427 4.767 4.340 0.000 0.000 0.233 74 R C 1.301 177.612 176.300 0.019 0.000 1.202 74 R CA 0.623 56.726 56.100 0.004 0.000 1.205 74 R CB -0.580 29.721 30.300 0.002 0.000 1.153 74 R HN 0.619 nan 8.270 nan 0.000 0.512 75 L N -2.712 118.535 121.223 0.040 0.000 4.194 75 L HA 0.183 4.523 4.340 0.000 0.000 0.409 75 L C 0.519 177.479 176.870 0.149 0.000 1.084 75 L CA 0.311 55.204 54.840 0.088 0.000 1.510 75 L CB 0.819 42.938 42.059 0.099 0.000 1.780 75 L HN 0.404 nan 8.230 nan 0.000 0.634 76 G N 1.193 110.055 108.800 0.104 0.000 2.384 76 G HA2 -0.040 3.920 3.960 0.000 0.000 0.668 76 G HA3 -0.040 3.920 3.960 0.000 0.000 0.668 76 G C -1.251 173.733 174.900 0.141 0.000 1.280 76 G CA -0.926 44.193 45.100 0.032 0.000 0.992 76 G HN 0.042 nan 8.290 nan 0.000 0.512 77 R N -0.756 119.709 120.500 -0.058 0.000 2.711 77 R HA 0.756 5.096 4.340 0.000 0.000 0.284 77 R C -1.133 175.270 176.300 0.171 0.000 0.968 77 R CA -0.721 55.429 56.100 0.083 0.000 0.924 77 R CB 1.700 31.835 30.300 -0.275 0.000 1.162 77 R HN 0.510 nan 8.270 nan 0.000 0.465 78 Y N -0.498 119.859 120.300 0.094 0.000 2.698 78 Y HA 0.582 5.132 4.550 0.000 0.000 0.332 78 Y C -0.414 175.482 175.900 -0.006 0.000 1.119 78 Y CA -1.183 56.916 58.100 -0.002 0.000 1.109 78 Y CB 1.696 40.008 38.460 -0.248 0.000 1.308 78 Y HN 0.131 nan 8.280 nan 0.000 0.499 79 V N 1.957 121.796 119.914 -0.125 0.000 2.501 79 V HA 0.264 4.384 4.120 0.000 0.000 0.277 79 V C -0.973 174.913 176.094 -0.346 0.000 1.004 79 V CA -0.856 61.207 62.300 -0.394 0.000 0.862 79 V CB 0.382 31.966 31.823 -0.398 0.000 1.035 79 V HN 0.685 nan 8.190 nan 0.000 0.448 80 H N 2.404 121.398 119.070 -0.127 0.000 2.481 80 H HA 0.518 5.074 4.556 0.000 0.000 0.339 80 H C -0.362 174.904 175.328 -0.103 0.000 1.131 80 H CA -0.449 55.559 56.048 -0.067 0.000 1.301 80 H CB 2.633 32.377 29.762 -0.030 0.000 1.476 80 H HN 0.360 nan 8.280 nan 0.000 0.529 81 V N 4.331 124.292 119.914 0.077 0.000 2.217 81 V HA 0.116 4.236 4.120 0.000 0.000 0.264 81 V C 0.857 176.968 176.094 0.029 0.000 1.107 81 V CA -0.533 61.782 62.300 0.024 0.000 0.913 81 V CB -0.092 31.746 31.823 0.025 0.000 1.153 81 V HN 0.572 nan 8.190 nan 0.000 0.469 82 R N 5.045 125.559 120.500 0.024 0.000 2.502 82 R HA 0.088 4.428 4.340 0.000 0.000 0.292 82 R C -2.086 174.221 176.300 0.011 0.000 0.998 82 R CA -0.680 55.428 56.100 0.013 0.000 1.056 82 R CB 0.755 31.063 30.300 0.013 0.000 0.939 82 R HN 0.379 nan 8.270 nan 0.000 0.411 83 P HA 0.078 nan 4.420 nan 0.000 0.342 83 P C -1.314 175.990 177.300 0.006 0.000 1.397 83 P CA -0.178 62.926 63.100 0.006 0.000 0.838 83 P CB 0.347 32.049 31.700 0.003 0.000 2.030 84 L N -3.433 117.792 121.223 0.004 0.000 2.518 84 L HA 0.824 5.164 4.340 0.000 0.000 0.262 84 L C -0.493 176.378 176.870 0.002 0.000 0.982 84 L CA -1.100 53.743 54.840 0.004 0.000 0.873 84 L CB 0.448 42.510 42.059 0.005 0.000 1.198 84 L HN 0.197 nan 8.230 nan 0.000 0.427 85 A N 0.000 122.821 122.820 0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 85 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486