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 3f1h_1_0 DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.701 174.700 0.002 0.000 0.000 10 T CA 0.000 62.101 62.100 0.002 0.000 0.000 10 T CB 0.000 68.869 68.868 0.002 0.000 0.000 11 K N 2.870 123.272 120.400 0.002 0.000 2.466 11 K HA 0.480 4.800 4.320 -0.000 0.000 0.278 11 K C 0.627 177.228 176.600 0.002 0.000 1.048 11 K CA 0.292 56.581 56.287 0.002 0.000 1.088 11 K CB -0.043 32.458 32.500 0.002 0.000 0.884 11 K HN 0.483 nan 8.250 nan 0.000 0.478 12 N N 1.090 119.792 118.700 0.002 0.000 2.146 12 N HA -0.012 4.728 4.740 -0.000 0.000 0.302 12 N C 0.924 176.436 175.510 0.003 0.000 1.273 12 N CA 0.678 53.729 53.050 0.003 0.000 1.214 12 N CB -0.361 38.128 38.487 0.003 0.000 1.768 12 N HN 0.628 nan 8.380 nan 0.000 0.835 13 G N 0.738 109.540 108.800 0.003 0.000 2.843 13 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.205 13 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.205 13 G C 0.706 175.608 174.900 0.003 0.000 1.160 13 G CA 0.286 45.388 45.100 0.003 0.000 0.819 13 G HN 0.096 nan 8.290 nan 0.000 0.516 14 R N -0.539 119.963 120.500 0.003 0.000 2.577 14 R HA 0.569 4.909 4.340 -0.000 0.000 0.269 14 R C -0.722 175.581 176.300 0.004 0.000 1.084 14 R CA -0.253 55.849 56.100 0.003 0.000 1.163 14 R CB 0.756 31.058 30.300 0.003 0.000 1.100 14 R HN 0.155 nan 8.270 nan 0.000 0.547 15 D N -1.274 119.129 120.400 0.004 0.000 2.807 15 D HA 0.096 4.736 4.640 -0.000 0.000 0.279 15 D C -1.410 174.894 176.300 0.005 0.000 1.247 15 D CA -0.255 53.749 54.000 0.005 0.000 0.749 15 D CB 1.041 41.845 40.800 0.006 0.000 1.264 15 D HN 0.447 nan 8.370 nan 0.000 0.421 16 S N -0.192 115.511 115.700 0.006 0.000 2.722 16 S HA 0.641 5.111 4.470 -0.000 0.000 0.292 16 S C -0.126 174.478 174.600 0.006 0.000 1.135 16 S CA -0.725 57.479 58.200 0.006 0.000 1.003 16 S CB 1.492 64.696 63.200 0.007 0.000 1.067 16 S HN 0.546 nan 8.310 nan 0.000 0.546 17 Q N 0.765 120.568 119.800 0.005 0.000 2.299 17 Q HA 0.631 4.971 4.340 -0.000 0.000 0.246 17 Q C -0.111 175.893 176.000 0.007 0.000 0.935 17 Q CA -0.867 54.938 55.803 0.005 0.000 0.887 17 Q CB 0.838 29.577 28.738 0.003 0.000 1.223 17 Q HN 0.931 nan 8.270 nan 0.000 0.439 18 A N 2.917 125.742 122.820 0.008 0.000 2.498 18 A HA 0.079 4.399 4.320 -0.000 0.000 0.239 18 A C 0.274 177.864 177.584 0.011 0.000 1.068 18 A CA -0.249 51.795 52.037 0.011 0.000 0.766 18 A CB 0.257 19.264 19.000 0.012 0.000 1.003 18 A HN 0.843 nan 8.150 nan 0.000 0.497 19 K N 1.012 121.421 120.400 0.014 0.000 2.367 19 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 19 K C -0.219 176.390 176.600 0.015 0.000 1.027 19 K CA 0.058 56.354 56.287 0.014 0.000 1.075 19 K CB 0.162 32.673 32.500 0.018 0.000 0.845 19 K HN 0.788 nan 8.250 nan 0.000 0.529 20 R N 1.209 121.720 120.500 0.017 0.000 2.709 20 R HA -0.189 4.151 4.340 -0.000 0.000 0.275 20 R C -0.800 175.512 176.300 0.021 0.000 0.947 20 R CA 0.223 56.334 56.100 0.017 0.000 0.784 20 R CB -1.879 28.427 30.300 0.010 0.000 2.000 20 R HN 0.035 nan 8.270 nan 0.000 0.517 21 L N -0.881 120.361 121.223 0.032 0.000 2.327 21 L HA 1.033 5.373 4.340 -0.000 0.000 0.258 21 L C 0.772 177.673 176.870 0.051 0.000 1.024 21 L CA -0.428 54.435 54.840 0.039 0.000 0.825 21 L CB 1.965 44.054 42.059 0.050 0.000 1.386 21 L HN 0.441 nan 8.230 nan 0.000 0.417 22 G N -1.112 107.720 108.800 0.054 0.000 2.362 22 G HA2 0.342 4.301 3.960 -0.000 0.000 0.288 22 G HA3 0.342 4.301 3.960 -0.000 0.000 0.288 22 G C -1.630 173.293 174.900 0.039 0.000 1.305 22 G CA -0.409 44.734 45.100 0.071 0.000 0.910 22 G HN 0.605 nan 8.290 nan 0.000 0.518 23 V N 1.745 121.703 119.914 0.074 0.000 2.572 23 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 23 V C 1.039 177.113 176.094 -0.033 0.000 1.039 23 V CA 0.244 62.581 62.300 0.062 0.000 1.055 23 V CB 1.399 33.397 31.823 0.292 0.000 0.969 23 V HN 0.714 nan 8.190 nan 0.000 0.482 24 K N 3.275 123.613 120.400 -0.103 0.000 2.313 24 K HA 0.244 4.564 4.320 -0.000 0.000 0.197 24 K C 0.635 177.058 176.600 -0.296 0.000 1.061 24 K CA 0.320 56.500 56.287 -0.179 0.000 0.980 24 K CB 0.256 32.700 32.500 -0.093 0.000 0.888 24 K HN 0.396 nan 8.250 nan 0.000 0.502 25 R N -0.068 120.309 120.500 -0.205 0.000 2.561 25 R HA 0.372 4.712 4.340 -0.000 0.000 0.297 25 R C -0.870 175.450 176.300 0.034 0.000 0.969 25 R CA -0.428 55.573 56.100 -0.165 0.000 0.879 25 R CB 0.959 31.230 30.300 -0.048 0.000 1.178 25 R HN -0.013 nan 8.270 nan 0.000 0.445 26 Y N 0.210 120.582 120.300 0.120 0.000 2.408 26 Y HA 0.264 4.814 4.550 -0.000 0.000 0.324 26 Y C 0.822 176.871 175.900 0.249 0.000 1.302 26 Y CA -0.975 57.216 58.100 0.151 0.000 1.384 26 Y CB 0.937 39.407 38.460 0.016 0.000 1.367 26 Y HN 0.424 nan 8.280 nan 0.000 0.525 27 E N 0.549 121.019 120.200 0.451 0.000 2.376 27 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 27 E C 0.117 176.849 176.600 0.220 0.000 1.009 27 E CA 0.644 57.283 56.400 0.399 0.000 0.902 27 E CB 0.181 30.076 29.700 0.325 0.000 0.972 27 E HN 0.845 nan 8.360 nan 0.000 0.439 28 G N 3.926 112.835 108.800 0.183 0.000 2.370 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.268 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.268 28 G C -0.319 174.643 174.900 0.104 0.000 1.122 28 G CA 0.347 45.519 45.100 0.119 0.000 0.963 28 G HN 0.536 nan 8.290 nan 0.000 0.500 29 Q N -0.455 119.406 119.800 0.101 0.000 2.271 29 Q HA 0.541 4.881 4.340 -0.000 0.000 0.268 29 Q C 0.312 176.342 176.000 0.051 0.000 1.021 29 Q CA -0.854 54.994 55.803 0.074 0.000 0.802 29 Q CB 2.380 31.167 28.738 0.082 0.000 1.282 29 Q HN 0.360 nan 8.270 nan 0.000 0.431 30 V N 3.039 122.975 119.914 0.036 0.000 2.872 30 V HA 0.221 4.341 4.120 -0.000 0.000 0.307 30 V C 0.175 176.281 176.094 0.020 0.000 1.072 30 V CA 0.025 62.341 62.300 0.026 0.000 1.148 30 V CB 0.772 32.607 31.823 0.021 0.000 0.954 30 V HN 0.576 nan 8.190 nan 0.000 0.490 31 V N 2.038 121.962 119.914 0.017 0.000 2.888 31 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 31 V C -0.284 175.819 176.094 0.014 0.000 1.114 31 V CA -1.204 61.103 62.300 0.013 0.000 0.940 31 V CB 1.911 33.740 31.823 0.011 0.000 1.021 31 V HN 0.726 nan 8.190 nan 0.000 0.426 32 R N 2.175 122.684 120.500 0.015 0.000 2.652 32 R HA 0.651 4.991 4.340 -0.000 0.000 0.272 32 R C 0.658 176.973 176.300 0.025 0.000 1.162 32 R CA 0.149 56.259 56.100 0.017 0.000 1.199 32 R CB 1.228 31.537 30.300 0.014 0.000 1.166 32 R HN 1.196 nan 8.270 nan 0.000 0.597 33 A N 0.536 123.372 122.820 0.027 0.000 2.535 33 A HA 0.318 4.638 4.320 -0.000 0.000 0.290 33 A C 1.019 178.639 177.584 0.060 0.000 1.270 33 A CA 0.937 52.996 52.037 0.037 0.000 0.937 33 A CB -1.144 17.875 19.000 0.031 0.000 1.096 33 A HN 0.849 nan 8.150 nan 0.000 0.534 34 G N 2.423 111.276 108.800 0.088 0.000 2.136 34 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 34 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 34 G C -0.071 174.922 174.900 0.155 0.000 0.989 34 G CA 0.135 45.337 45.100 0.171 0.000 0.682 34 G HN 1.297 nan 8.290 nan 0.000 0.522 35 N N 0.449 119.204 118.700 0.092 0.000 2.525 35 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 35 N C 0.688 176.250 175.510 0.088 0.000 1.194 35 N CA -0.736 52.352 53.050 0.064 0.000 0.964 35 N CB 0.910 39.413 38.487 0.026 0.000 1.126 35 N HN 0.332 nan 8.380 nan 0.000 0.452 36 I N 0.543 121.152 120.570 0.064 0.000 2.892 36 I HA -0.112 4.058 4.170 -0.000 0.000 0.287 36 I C 1.028 177.164 176.117 0.031 0.000 1.205 36 I CA 0.068 61.414 61.300 0.076 0.000 1.409 36 I CB 0.369 38.386 38.000 0.030 0.000 1.367 36 I HN 0.511 nan 8.210 nan 0.000 0.597 37 L N 4.733 125.969 121.223 0.021 0.000 2.806 37 L HA 0.318 4.658 4.340 -0.000 0.000 0.242 37 L C -0.390 176.445 176.870 -0.060 0.000 1.068 37 L CA 0.221 55.041 54.840 -0.034 0.000 0.923 37 L CB 0.762 42.780 42.059 -0.069 0.000 1.364 37 L HN 0.307 nan 8.230 nan 0.000 0.511 38 V N 0.629 120.512 119.914 -0.052 0.000 2.789 38 V HA 0.349 4.469 4.120 -0.000 0.000 0.300 38 V C -1.096 174.990 176.094 -0.013 0.000 1.184 38 V CA -0.549 61.702 62.300 -0.082 0.000 0.930 38 V CB 2.679 34.360 31.823 -0.237 0.000 1.041 38 V HN 0.122 nan 8.190 nan 0.000 0.430 39 R N 4.108 124.612 120.500 0.007 0.000 2.343 39 R HA 0.674 5.014 4.340 -0.000 0.000 0.320 39 R C -0.649 175.698 176.300 0.079 0.000 0.956 39 R CA -0.531 55.598 56.100 0.048 0.000 0.836 39 R CB 1.850 32.170 30.300 0.034 0.000 1.151 39 R HN 0.837 nan 8.270 nan 0.000 0.450 40 Q N 2.048 121.924 119.800 0.127 0.000 2.389 40 Q HA 0.379 4.719 4.340 -0.000 0.000 0.277 40 Q C -0.104 176.012 176.000 0.193 0.000 1.082 40 Q CA -1.056 54.845 55.803 0.164 0.000 0.810 40 Q CB 2.170 31.032 28.738 0.207 0.000 1.374 40 Q HN 0.378 nan 8.270 nan 0.000 0.422 41 R N 1.127 121.724 120.500 0.162 0.000 2.083 41 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 41 R C 1.164 177.620 176.300 0.260 0.000 1.137 41 R CA 2.082 58.282 56.100 0.167 0.000 0.951 41 R CB -0.228 30.137 30.300 0.109 0.000 0.851 41 R HN 0.798 nan 8.270 nan 0.000 0.434 42 G N -1.406 107.471 108.800 0.128 0.000 2.581 42 G HA2 0.065 4.025 3.960 -0.000 0.000 0.194 42 G HA3 0.065 4.025 3.960 -0.000 0.000 0.194 42 G C -0.162 174.388 174.900 -0.584 0.000 1.814 42 G CA -0.077 44.943 45.100 -0.132 0.000 0.745 42 G HN 0.167 nan 8.290 nan 0.000 0.802 43 T N 1.389 115.694 114.554 -0.414 0.000 3.624 43 T HA 0.285 4.635 4.350 -0.000 0.000 0.244 43 T C 1.238 175.831 174.700 -0.178 0.000 1.063 43 T CA -0.494 61.403 62.100 -0.338 0.000 1.252 43 T CB 0.786 69.416 68.868 -0.396 0.000 1.021 43 T HN 0.245 nan 8.240 nan 0.000 0.590 44 R N 0.567 121.026 120.500 -0.069 0.000 2.200 44 R HA 0.050 4.390 4.340 -0.000 0.000 0.234 44 R C -0.306 175.764 176.300 -0.383 0.000 1.127 44 R CA 1.055 57.077 56.100 -0.130 0.000 0.989 44 R CB -0.113 30.229 30.300 0.069 0.000 0.869 44 R HN 0.334 nan 8.270 nan 0.000 0.459 45 F N -0.343 119.546 119.950 -0.103 0.000 2.601 45 F HA 0.412 4.939 4.527 -0.000 0.000 0.309 45 F C -0.080 175.571 175.800 -0.249 0.000 1.089 45 F CA -1.083 56.835 58.000 -0.136 0.000 0.940 45 F CB 1.831 40.794 39.000 -0.063 0.000 1.273 45 F HN -0.402 nan 8.300 nan 0.000 0.450 46 K N 2.826 123.068 120.400 -0.262 0.000 2.238 46 K HA 0.528 4.848 4.320 -0.000 0.000 0.239 46 K C -2.331 174.072 176.600 -0.327 0.000 0.987 46 K CA -1.829 54.193 56.287 -0.442 0.000 0.857 46 K CB 1.504 33.432 32.500 -0.953 0.000 1.154 46 K HN 0.198 nan 8.250 nan 0.000 0.439 47 P HA -0.035 nan 4.420 nan 0.000 0.304 47 P C 0.057 177.363 177.300 0.010 0.000 1.332 47 P CA 0.100 63.144 63.100 -0.093 0.000 0.807 47 P CB 0.220 31.892 31.700 -0.047 0.000 1.545 48 G N -2.484 106.380 108.800 0.107 0.000 2.333 48 G HA2 0.126 4.086 3.960 -0.000 0.000 0.288 48 G HA3 0.126 4.086 3.960 -0.000 0.000 0.288 48 G C -1.551 173.472 174.900 0.204 0.000 1.286 48 G CA -0.838 44.471 45.100 0.348 0.000 0.865 48 G HN 0.333 nan 8.290 nan 0.000 0.506 49 K N 1.948 122.462 120.400 0.190 0.000 2.402 49 K HA 0.129 4.449 4.320 -0.000 0.000 0.279 49 K C -0.056 176.555 176.600 0.018 0.000 1.082 49 K CA 0.518 56.811 56.287 0.011 0.000 1.080 49 K CB -0.154 32.269 32.500 -0.129 0.000 0.899 49 K HN 0.553 nan 8.250 nan 0.000 0.469 50 N N 0.221 118.908 118.700 -0.020 0.000 2.758 50 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 50 N C -1.247 174.197 175.510 -0.109 0.000 1.076 50 N CA 0.685 53.702 53.050 -0.055 0.000 0.696 50 N CB -1.346 37.119 38.487 -0.038 0.000 0.979 50 N HN 0.259 nan 8.380 nan 0.000 0.550 51 V N -0.380 119.450 119.914 -0.140 0.000 2.555 51 V HA 0.636 4.756 4.120 -0.000 0.000 0.283 51 V C 0.895 176.801 176.094 -0.314 0.000 1.020 51 V CA -0.426 61.723 62.300 -0.251 0.000 0.883 51 V CB 1.661 33.392 31.823 -0.154 0.000 1.030 51 V HN 0.408 nan 8.190 nan 0.000 0.448 52 G N 4.148 112.585 108.800 -0.604 0.000 2.535 52 G HA2 0.860 4.820 3.960 -0.000 0.000 0.303 52 G HA3 0.860 4.820 3.960 -0.000 0.000 0.303 52 G C -0.605 174.067 174.900 -0.380 0.000 1.237 52 G CA -0.730 44.089 45.100 -0.467 0.000 0.986 52 G HN 0.801 nan 8.290 nan 0.000 0.494 53 M N -0.701 118.952 119.600 0.089 0.000 2.433 53 M HA 0.690 5.170 4.480 -0.000 0.000 0.290 53 M C -0.109 176.415 176.300 0.373 0.000 1.173 53 M CA -0.817 54.679 55.300 0.327 0.000 0.905 53 M CB 1.997 34.712 32.600 0.193 0.000 1.692 53 M HN 0.714 nan 8.290 nan 0.000 0.462 54 G N 1.574 110.562 108.800 0.314 0.000 2.532 54 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 54 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 54 G C 0.221 175.128 174.900 0.011 0.000 1.349 54 G CA -1.021 44.143 45.100 0.105 0.000 1.038 54 G HN 0.911 nan 8.290 nan 0.000 0.518 55 R N -0.070 120.385 120.500 -0.075 0.000 2.103 55 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 55 R C 1.448 177.534 176.300 -0.357 0.000 1.142 55 R CA 1.747 57.742 56.100 -0.174 0.000 0.960 55 R CB -0.316 29.898 30.300 -0.142 0.000 0.858 55 R HN 0.637 nan 8.270 nan 0.000 0.439 56 D N -0.345 119.908 120.400 -0.245 0.000 2.319 56 D HA -0.075 4.565 4.640 -0.000 0.000 0.230 56 D C -0.111 176.108 176.300 -0.134 0.000 1.094 56 D CA -0.161 53.680 54.000 -0.266 0.000 0.856 56 D CB -0.235 40.502 40.800 -0.105 0.000 0.915 56 D HN 0.185 nan 8.370 nan 0.000 0.517 57 F N -0.981 118.992 119.950 0.038 0.000 2.884 57 F HA -0.241 4.286 4.527 -0.000 0.000 0.294 57 F C 0.526 176.364 175.800 0.064 0.000 0.723 57 F CA 0.256 58.286 58.000 0.049 0.000 1.294 57 F CB -2.856 36.169 39.000 0.042 0.000 1.551 57 F HN -0.091 nan 8.300 nan 0.000 0.363 58 T N 2.450 117.123 114.554 0.199 0.000 2.900 58 T HA 0.511 4.861 4.350 -0.000 0.000 0.307 58 T C 0.522 175.366 174.700 0.239 0.000 1.065 58 T CA 0.018 62.217 62.100 0.164 0.000 1.105 58 T CB 0.893 69.814 68.868 0.088 0.000 0.979 58 T HN 0.152 nan 8.240 nan 0.000 0.544 59 L N 4.100 125.435 121.223 0.188 0.000 2.343 59 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 59 L C -0.634 176.343 176.870 0.178 0.000 0.996 59 L CA -0.900 54.025 54.840 0.142 0.000 0.831 59 L CB 0.753 42.804 42.059 -0.014 0.000 1.232 59 L HN 0.677 nan 8.230 nan 0.000 0.413 60 F N 1.151 121.082 119.950 -0.031 0.000 2.603 60 F HA 0.930 5.457 4.527 -0.000 0.000 0.317 60 F C 0.050 175.834 175.800 -0.025 0.000 1.066 60 F CA -1.227 56.755 58.000 -0.031 0.000 0.941 60 F CB 1.267 40.255 39.000 -0.020 0.000 1.291 60 F HN 0.407 nan 8.300 nan 0.000 0.472 61 A N 2.204 125.040 122.820 0.026 0.000 2.407 61 A HA 0.521 4.841 4.320 -0.000 0.000 0.248 61 A C 0.304 177.865 177.584 -0.039 0.000 1.082 61 A CA -0.586 51.418 52.037 -0.055 0.000 0.785 61 A CB 0.306 19.308 19.000 0.003 0.000 1.020 61 A HN 0.981 nan 8.150 nan 0.000 0.489 62 L N 1.598 122.769 121.223 -0.086 0.000 2.672 62 L HA 0.222 4.562 4.340 -0.000 0.000 0.236 62 L C 0.275 177.146 176.870 0.002 0.000 1.092 62 L CA 0.263 55.082 54.840 -0.035 0.000 0.887 62 L CB -0.293 41.714 42.059 -0.086 0.000 1.168 62 L HN 0.682 nan 8.230 nan 0.000 0.502 63 V N -4.846 115.064 119.914 -0.006 0.000 3.165 63 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 63 V C -1.097 175.001 176.094 0.006 0.000 1.267 63 V CA -0.968 61.334 62.300 0.003 0.000 1.067 63 V CB 2.094 33.915 31.823 -0.004 0.000 1.082 63 V HN -0.135 nan 8.190 nan 0.000 0.451 64 D N -0.131 120.274 120.400 0.008 0.000 2.425 64 D HA 0.748 5.388 4.640 -0.000 0.000 0.274 64 D C 0.596 176.900 176.300 0.008 0.000 1.242 64 D CA 1.413 55.419 54.000 0.010 0.000 1.060 64 D CB 0.485 41.291 40.800 0.011 0.000 1.112 64 D HN 1.600 nan 8.370 nan 0.000 0.561 65 G N -2.117 106.690 108.800 0.011 0.000 2.500 65 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.209 65 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.209 65 G C -1.112 173.800 174.900 0.020 0.000 1.283 65 G CA -0.425 44.683 45.100 0.014 0.000 0.960 65 G HN 0.502 nan 8.290 nan 0.000 0.528 66 V N -0.326 119.604 119.914 0.027 0.000 2.732 66 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 66 V C 0.683 176.804 176.094 0.046 0.000 1.053 66 V CA -0.761 61.563 62.300 0.041 0.000 0.957 66 V CB 1.745 33.598 31.823 0.049 0.000 1.018 66 V HN 0.920 nan 8.190 nan 0.000 0.452 67 V N 3.535 123.485 119.914 0.060 0.000 2.439 67 V HA 0.426 4.545 4.120 -0.000 0.000 0.282 67 V C -0.009 176.150 176.094 0.108 0.000 1.039 67 V CA -0.289 62.036 62.300 0.043 0.000 0.913 67 V CB 1.280 33.126 31.823 0.039 0.000 0.983 67 V HN 1.061 nan 8.190 nan 0.000 0.460 68 E N 4.352 124.598 120.200 0.077 0.000 2.272 68 E HA 0.612 4.962 4.350 -0.000 0.000 0.269 68 E C -1.675 174.970 176.600 0.075 0.000 0.877 68 E CA -0.740 55.771 56.400 0.185 0.000 0.755 68 E CB 1.881 31.700 29.700 0.198 0.000 1.192 68 E HN 0.316 nan 8.360 nan 0.000 0.422 69 F N 1.064 121.061 119.950 0.079 0.000 2.403 69 F HA 0.427 4.954 4.527 -0.000 0.000 0.326 69 F C 0.289 176.142 175.800 0.088 0.000 1.081 69 F CA -0.474 57.566 58.000 0.067 0.000 1.041 69 F CB 1.820 40.885 39.000 0.109 0.000 1.234 69 F HN 0.545 nan 8.300 nan 0.000 0.503 70 Q N 1.827 121.786 119.800 0.264 0.000 2.313 70 Q HA 0.207 4.547 4.340 -0.000 0.000 0.255 70 Q C -2.265 173.835 176.000 0.166 0.000 0.944 70 Q CA -0.746 55.172 55.803 0.191 0.000 0.881 70 Q CB 1.957 30.810 28.738 0.190 0.000 1.375 70 Q HN 0.658 nan 8.270 nan 0.000 0.422 71 D N 2.766 123.236 120.400 0.117 0.000 2.280 71 D HA 0.208 4.848 4.640 -0.000 0.000 0.243 71 D C -0.250 176.073 176.300 0.039 0.000 1.129 71 D CA -0.134 53.915 54.000 0.082 0.000 0.848 71 D CB 0.807 41.636 40.800 0.049 0.000 1.107 71 D HN 0.471 nan 8.370 nan 0.000 0.471 72 R N 3.360 123.881 120.500 0.034 0.000 2.791 72 R HA 0.330 4.670 4.340 -0.000 0.000 0.357 72 R C 1.255 177.558 176.300 0.005 0.000 1.173 72 R CA -0.094 55.990 56.100 -0.026 0.000 1.060 72 R CB 0.336 30.540 30.300 -0.161 0.000 1.406 72 R HN 0.717 nan 8.270 nan 0.000 0.580 73 G N 2.492 111.300 108.800 0.012 0.000 2.672 73 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.324 73 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.324 73 G C 1.052 175.959 174.900 0.012 0.000 1.286 73 G CA 0.484 45.587 45.100 0.005 0.000 1.004 73 G HN 0.395 nan 8.290 nan 0.000 0.548 74 R N 0.165 120.669 120.500 0.006 0.000 2.185 74 R HA -0.087 4.253 4.340 -0.000 0.000 0.247 74 R C 2.746 179.063 176.300 0.028 0.000 1.159 74 R CA 1.681 57.786 56.100 0.009 0.000 0.988 74 R CB -0.693 29.610 30.300 0.005 0.000 0.871 74 R HN 0.560 nan 8.270 nan 0.000 0.458 75 L N -0.408 120.843 121.223 0.047 0.000 1.988 75 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 75 L C 1.408 178.398 176.870 0.199 0.000 1.071 75 L CA 1.413 56.317 54.840 0.107 0.000 0.744 75 L CB -0.366 41.732 42.059 0.066 0.000 0.893 75 L HN 0.444 nan 8.230 nan 0.000 0.433 76 G N -1.140 107.800 108.800 0.233 0.000 2.359 76 G HA2 0.136 4.096 3.960 -0.000 0.000 0.293 76 G HA3 0.136 4.096 3.960 -0.000 0.000 0.293 76 G C -1.463 173.585 174.900 0.246 0.000 1.300 76 G CA -0.959 44.248 45.100 0.178 0.000 0.888 76 G HN -0.013 nan 8.290 nan 0.000 0.541 77 R N -0.104 120.422 120.500 0.043 0.000 2.295 77 R HA 0.594 4.934 4.340 -0.000 0.000 0.324 77 R C -1.187 175.203 176.300 0.151 0.000 0.968 77 R CA -0.491 55.666 56.100 0.095 0.000 0.837 77 R CB 1.252 31.434 30.300 -0.197 0.000 1.133 77 R HN 0.457 nan 8.270 nan 0.000 0.450 78 Y N 0.823 121.124 120.300 0.002 0.000 2.534 78 Y HA 0.570 5.120 4.550 -0.000 0.000 0.329 78 Y C 0.108 175.833 175.900 -0.291 0.000 1.154 78 Y CA -1.064 56.973 58.100 -0.105 0.000 1.192 78 Y CB 1.794 40.181 38.460 -0.122 0.000 1.275 78 Y HN 0.134 nan 8.280 nan 0.000 0.491 79 V N 2.610 122.293 119.914 -0.385 0.000 2.711 79 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 79 V C -0.819 174.929 176.094 -0.577 0.000 1.097 79 V CA -0.886 61.015 62.300 -0.666 0.000 0.906 79 V CB 1.607 33.009 31.823 -0.702 0.000 1.015 79 V HN 0.953 nan 8.190 nan 0.000 0.427 80 H N 2.124 121.096 119.070 -0.163 0.000 2.985 80 H HA 0.785 5.341 4.556 -0.000 0.000 0.360 80 H C -1.536 173.735 175.328 -0.095 0.000 1.221 80 H CA -1.048 54.937 56.048 -0.105 0.000 1.121 80 H CB 2.278 32.015 29.762 -0.042 0.000 1.854 80 H HN 0.340 nan 8.280 nan 0.000 0.551 81 V N 1.983 121.946 119.914 0.082 0.000 2.370 81 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 81 V C 0.499 176.609 176.094 0.026 0.000 1.029 81 V CA -0.903 61.416 62.300 0.032 0.000 0.870 81 V CB 0.781 32.603 31.823 -0.002 0.000 0.984 81 V HN 0.712 nan 8.190 nan 0.000 0.451 82 R N 5.630 126.146 120.500 0.028 0.000 2.408 82 R HA 0.412 4.752 4.340 -0.000 0.000 0.308 82 R C -2.507 173.796 176.300 0.006 0.000 1.210 82 R CA -1.341 54.763 56.100 0.007 0.000 1.115 82 R CB 0.158 30.465 30.300 0.013 0.000 1.127 82 R HN 0.434 nan 8.270 nan 0.000 0.523 83 P HA 0.061 nan 4.420 nan 0.000 0.272 83 P C -0.886 176.415 177.300 0.002 0.000 1.248 83 P CA -0.271 62.829 63.100 0.001 0.000 0.799 83 P CB 0.579 32.276 31.700 -0.005 0.000 0.997 84 L N -3.616 117.610 121.223 0.004 0.000 2.700 84 L HA 0.865 5.205 4.340 -0.000 0.000 0.255 84 L C -1.063 175.810 176.870 0.004 0.000 0.933 84 L CA -1.163 53.679 54.840 0.004 0.000 0.920 84 L CB 0.576 42.638 42.059 0.006 0.000 1.472 84 L HN 0.738 nan 8.230 nan 0.000 0.426 85 A N 0.000 122.822 122.820 0.003 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.039 52.037 0.004 0.000 0.836 85 A CB 0.000 19.002 19.000 0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486