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 1txy_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNRLVLSGTV CRAPLRKXXX XXXPHCQFVL EHRSVQEEAG FHRQAWCQXP DATA SEQUENCE VIVSGHENQA ITHSITVGSR ITVQGFISCH XXXXXXXXXV LHAEQIE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 N N 2.062 120.769 118.700 0.012 0.000 2.701 3 N HA 0.291 5.032 4.740 0.001 0.000 0.258 3 N C -1.307 174.258 175.510 0.092 0.000 1.262 3 N CA -0.455 52.625 53.050 0.050 0.000 0.780 3 N CB 1.104 39.621 38.487 0.051 0.000 1.380 3 N HN 0.676 nan 8.380 nan 0.000 0.548 4 R N 2.958 123.499 120.500 0.067 0.000 2.510 4 R HA 0.434 4.774 4.340 0.001 0.000 0.294 4 R C -1.718 174.604 176.300 0.037 0.000 1.056 4 R CA -0.715 55.424 56.100 0.065 0.000 0.918 4 R CB 1.057 31.384 30.300 0.044 0.000 1.187 4 R HN 0.363 nan 8.270 nan 0.000 0.437 5 L N 5.036 126.277 121.223 0.030 0.000 2.333 5 L HA 0.534 4.875 4.340 0.001 0.000 0.280 5 L C -1.498 175.363 176.870 -0.016 0.000 1.004 5 L CA -0.514 54.321 54.840 -0.008 0.000 0.820 5 L CB 2.068 44.110 42.059 -0.028 0.000 1.247 5 L HN 0.337 nan 8.230 nan 0.000 0.416 6 V N 6.373 126.271 119.914 -0.026 0.000 2.357 6 V HA 0.559 4.680 4.120 0.001 0.000 0.284 6 V C -0.728 175.334 176.094 -0.054 0.000 1.018 6 V CA -0.469 61.817 62.300 -0.023 0.000 0.841 6 V CB 1.379 33.198 31.823 -0.007 0.000 0.991 6 V HN 0.652 nan 8.190 nan 0.000 0.437 7 L N 4.678 125.870 121.223 -0.053 0.000 2.438 7 L HA 0.674 5.014 4.340 0.001 0.000 0.270 7 L C -0.082 176.786 176.870 -0.003 0.000 0.972 7 L CA 0.397 55.184 54.840 -0.088 0.000 0.831 7 L CB 2.421 44.394 42.059 -0.143 0.000 1.273 7 L HN 0.612 nan 8.230 nan 0.000 0.405 8 S N 2.172 117.908 115.700 0.059 0.000 2.565 8 S HA 0.984 5.455 4.470 0.001 0.000 0.290 8 S C 0.003 174.721 174.600 0.198 0.000 1.150 8 S CA 0.038 58.307 58.200 0.116 0.000 1.058 8 S CB 1.581 64.848 63.200 0.112 0.000 1.032 8 S HN 1.024 nan 8.310 nan 0.000 0.510 9 G N 0.338 109.214 108.800 0.126 0.000 2.428 9 G HA2 0.495 4.456 3.960 0.001 0.000 0.304 9 G HA3 0.495 4.456 3.960 0.001 0.000 0.304 9 G C -1.365 173.575 174.900 0.067 0.000 1.303 9 G CA -0.479 44.687 45.100 0.109 0.000 0.825 9 G HN 0.647 nan 8.290 nan 0.000 0.484 10 T N -0.419 114.169 114.554 0.055 0.000 2.823 10 T HA 0.515 4.865 4.350 0.001 0.000 0.279 10 T C -0.003 174.729 174.700 0.053 0.000 0.998 10 T CA -0.339 61.785 62.100 0.040 0.000 0.994 10 T CB 1.138 70.024 68.868 0.031 0.000 0.960 10 T HN 0.714 nan 8.240 nan 0.000 0.448 11 V N 6.040 125.970 119.914 0.026 0.000 2.450 11 V HA 0.081 4.201 4.120 0.001 0.000 0.281 11 V C 1.696 177.816 176.094 0.044 0.000 1.019 11 V CA -0.134 62.187 62.300 0.035 0.000 1.062 11 V CB -0.305 31.460 31.823 -0.096 0.000 0.979 11 V HN 1.167 nan 8.190 nan 0.000 0.477 12 C N 3.034 122.381 119.300 0.079 0.000 2.865 12 C HA 0.482 4.942 4.460 0.001 0.000 0.280 12 C C 0.928 175.954 174.990 0.060 0.000 1.255 12 C CA -0.489 58.568 59.018 0.064 0.000 1.705 12 C CB -0.710 27.075 27.740 0.074 0.000 2.080 12 C HN 0.763 nan 8.230 nan 0.000 0.591 13 R N 1.502 122.051 120.500 0.083 0.000 2.451 13 R HA 0.620 4.960 4.340 0.001 0.000 0.307 13 R C -0.093 176.253 176.300 0.076 0.000 0.965 13 R CA 0.113 56.256 56.100 0.071 0.000 0.865 13 R CB 1.125 31.468 30.300 0.071 0.000 1.174 13 R HN 0.405 nan 8.270 nan 0.000 0.455 14 A N 6.116 128.949 122.820 0.023 0.000 2.561 14 A HA 0.196 4.516 4.320 0.001 0.000 0.234 14 A C -1.944 175.643 177.584 0.005 0.000 1.055 14 A CA -0.685 51.342 52.037 -0.017 0.000 0.756 14 A CB -0.388 18.596 19.000 -0.028 0.000 0.986 14 A HN 0.607 nan 8.150 nan 0.000 0.505 15 P HA 0.257 nan 4.420 nan 0.000 0.266 15 P C -1.019 176.250 177.300 -0.051 0.000 1.215 15 P CA 0.149 63.242 63.100 -0.011 0.000 0.763 15 P CB 0.275 31.878 31.700 -0.161 0.000 0.806 16 L N 2.313 123.524 121.223 -0.021 0.000 2.287 16 L HA 0.584 4.925 4.340 0.001 0.000 0.287 16 L C 0.242 177.045 176.870 -0.112 0.000 1.022 16 L CA -0.867 53.932 54.840 -0.068 0.000 0.814 16 L CB 1.258 43.290 42.059 -0.046 0.000 1.217 16 L HN 0.091 nan 8.230 nan 0.000 0.420 17 R N 3.293 123.701 120.500 -0.154 0.000 2.325 17 R HA 0.324 4.664 4.340 0.001 0.000 0.323 17 R C -0.096 176.106 176.300 -0.164 0.000 1.177 17 R CA -0.402 55.595 56.100 -0.172 0.000 1.018 17 R CB 0.273 30.468 30.300 -0.175 0.000 1.070 17 R HN 0.539 nan 8.270 nan 0.000 0.495 26 H N -0.200 118.906 119.070 0.060 0.000 3.046 26 H HA 0.570 5.126 4.556 0.001 0.000 0.363 26 H C -1.406 173.943 175.328 0.035 0.000 1.203 26 H CA -0.847 55.233 56.048 0.054 0.000 1.169 26 H CB 1.177 30.960 29.762 0.035 0.000 1.851 26 H HN 0.479 nan 8.280 nan 0.000 0.546 27 C N 2.857 122.214 119.300 0.095 0.000 2.350 27 C HA 0.559 5.019 4.460 0.001 0.000 0.348 27 C C -0.127 174.937 174.990 0.123 0.000 1.260 27 C CA -0.036 59.006 59.018 0.041 0.000 1.966 27 C CB 0.502 28.282 27.740 0.067 0.000 2.380 27 C HN 0.883 nan 8.230 nan 0.000 0.535 28 Q N 3.748 123.599 119.800 0.084 0.000 2.356 28 Q HA 0.783 5.123 4.340 0.001 0.000 0.270 28 Q C -1.167 174.901 176.000 0.114 0.000 1.058 28 Q CA -0.509 55.307 55.803 0.022 0.000 0.802 28 Q CB 1.711 30.453 28.738 0.006 0.000 1.303 28 Q HN 0.861 nan 8.270 nan 0.000 0.444 29 F N -0.341 119.569 119.950 -0.067 0.000 2.831 29 F HA 0.761 5.288 4.527 0.001 0.000 0.318 29 F C -1.888 173.870 175.800 -0.070 0.000 1.174 29 F CA -1.105 56.856 58.000 -0.065 0.000 0.918 29 F CB 0.792 39.757 39.000 -0.059 0.000 1.364 29 F HN 0.167 nan 8.300 nan 0.000 0.475 30 V N 2.053 122.057 119.914 0.150 0.000 2.555 30 V HA 0.568 4.689 4.120 0.001 0.000 0.302 30 V C -1.152 175.033 176.094 0.152 0.000 1.038 30 V CA -0.651 61.658 62.300 0.016 0.000 0.887 30 V CB 1.637 33.461 31.823 0.002 0.000 0.991 30 V HN 0.758 nan 8.190 nan 0.000 0.434 31 L N 3.857 125.104 121.223 0.041 0.000 2.287 31 L HA 0.592 4.932 4.340 0.001 0.000 0.287 31 L C -0.084 176.784 176.870 -0.002 0.000 1.022 31 L CA -0.102 54.793 54.840 0.092 0.000 0.814 31 L CB 1.479 43.590 42.059 0.086 0.000 1.217 31 L HN 0.819 nan 8.230 nan 0.000 0.420 32 E N 4.361 124.575 120.200 0.024 0.000 2.115 32 E HA 0.192 4.542 4.350 0.001 0.000 0.282 32 E C -1.210 175.392 176.600 0.003 0.000 0.987 32 E CA -0.290 56.096 56.400 -0.023 0.000 0.797 32 E CB 0.431 30.169 29.700 0.063 0.000 1.086 32 E HN 0.628 nan 8.360 nan 0.000 0.397 33 H N 5.295 124.257 119.070 -0.180 0.000 2.457 33 H HA 0.516 5.072 4.556 0.000 0.000 0.335 33 H C -1.109 174.203 175.328 -0.026 0.000 1.115 33 H CA -0.914 55.075 56.048 -0.098 0.000 1.219 33 H CB 1.152 30.840 29.762 -0.122 0.000 1.471 33 H HN 0.567 nan 8.280 nan 0.000 0.491 34 R N 3.301 123.425 120.500 -0.627 0.000 2.533 34 R HA 0.329 4.670 4.340 0.001 0.000 0.288 34 R C -1.579 174.435 176.300 -0.477 0.000 1.039 34 R CA -0.410 55.477 56.100 -0.355 0.000 0.909 34 R CB 1.308 31.613 30.300 0.008 0.000 1.195 34 R HN 0.831 nan 8.270 nan 0.000 0.438 35 S N 1.301 116.822 115.700 -0.298 0.000 2.656 35 S HA 0.582 5.052 4.470 0.001 0.000 0.273 35 S C -1.275 173.351 174.600 0.042 0.000 1.168 35 S CA -0.792 57.354 58.200 -0.091 0.000 0.817 35 S CB 1.898 65.118 63.200 0.035 0.000 1.146 35 S HN 0.193 nan 8.310 nan 0.000 0.475 36 V N 2.122 122.075 119.914 0.064 0.000 2.398 36 V HA 0.616 4.736 4.120 0.001 0.000 0.286 36 V C -0.649 175.524 176.094 0.132 0.000 1.026 36 V CA -0.488 61.870 62.300 0.096 0.000 0.868 36 V CB 1.306 33.166 31.823 0.063 0.000 0.982 36 V HN 0.829 nan 8.190 nan 0.000 0.443 37 Q N 2.226 122.120 119.800 0.155 0.000 2.399 37 Q HA 0.514 4.854 4.340 0.001 0.000 0.276 37 Q C -0.681 175.413 176.000 0.158 0.000 1.098 37 Q CA -0.647 55.244 55.803 0.147 0.000 0.827 37 Q CB 3.031 31.843 28.738 0.124 0.000 1.386 37 Q HN 0.849 nan 8.270 nan 0.000 0.443 38 E N 1.179 121.450 120.200 0.118 0.000 2.197 38 E HA 0.318 4.668 4.350 0.001 0.000 0.281 38 E C -1.148 175.467 176.600 0.026 0.000 0.995 38 E CA -0.044 56.380 56.400 0.041 0.000 0.808 38 E CB 0.949 30.660 29.700 0.018 0.000 1.093 38 E HN 0.505 nan 8.360 nan 0.000 0.394 39 E N 3.003 123.213 120.200 0.016 0.000 2.343 39 E HA 0.355 4.705 4.350 0.001 0.000 0.288 39 E C -1.291 175.372 176.600 0.104 0.000 0.907 39 E CA -0.004 56.428 56.400 0.055 0.000 0.792 39 E CB 1.256 30.998 29.700 0.070 0.000 1.275 39 E HN 0.721 nan 8.360 nan 0.000 0.402 40 A N 3.148 126.018 122.820 0.082 0.000 2.640 40 A HA -0.148 4.173 4.320 0.001 0.000 0.300 40 A C 1.178 178.865 177.584 0.173 0.000 1.499 40 A CA 1.862 53.978 52.037 0.131 0.000 0.759 40 A CB -2.359 16.742 19.000 0.168 0.000 1.048 40 A HN 1.866 nan 8.150 nan 0.000 0.450 41 G N -3.647 105.108 108.800 -0.075 0.000 2.176 41 G HA2 -0.167 3.793 3.960 0.001 0.000 0.253 41 G HA3 -0.167 3.793 3.960 0.001 0.000 0.253 41 G C 0.023 174.479 174.900 -0.740 0.000 0.979 41 G CA 0.695 45.548 45.100 -0.411 0.000 0.641 41 G HN 1.569 nan 8.290 nan 0.000 0.530 42 F N 0.015 119.852 119.950 -0.188 0.000 2.620 42 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 42 F C 0.330 175.944 175.800 -0.311 0.000 1.069 42 F CA -1.204 56.669 58.000 -0.212 0.000 0.953 42 F CB 1.305 40.263 39.000 -0.070 0.000 1.322 42 F HN -0.030 nan 8.300 nan 0.000 0.479 43 H N 2.238 121.440 119.070 0.220 0.000 2.552 43 H HA 0.465 5.022 4.556 0.001 0.000 0.311 43 H C -0.529 174.874 175.328 0.125 0.000 1.071 43 H CA -0.576 55.551 56.048 0.132 0.000 1.307 43 H CB 1.049 30.864 29.762 0.089 0.000 1.416 43 H HN 0.238 nan 8.280 nan 0.000 0.464 44 R N 2.769 123.384 120.500 0.192 0.000 2.534 44 R HA 0.237 4.577 4.340 0.001 0.000 0.301 44 R C 0.086 176.463 176.300 0.128 0.000 0.961 44 R CA -0.766 55.414 56.100 0.133 0.000 0.871 44 R CB 2.164 32.522 30.300 0.097 0.000 1.170 44 R HN 0.678 nan 8.270 nan 0.000 0.446 45 Q N 0.869 120.734 119.800 0.108 0.000 2.373 45 Q HA 0.494 4.834 4.340 0.001 0.000 0.255 45 Q C -0.399 175.683 176.000 0.137 0.000 0.980 45 Q CA -0.039 55.828 55.803 0.108 0.000 0.882 45 Q CB 1.227 30.013 28.738 0.080 0.000 1.249 45 Q HN 0.614 nan 8.270 nan 0.000 0.438 46 A N 2.077 124.999 122.820 0.170 0.000 2.393 46 A HA 0.658 4.978 4.320 0.001 0.000 0.306 46 A C -2.006 175.766 177.584 0.314 0.000 1.050 46 A CA -0.506 51.671 52.037 0.233 0.000 0.724 46 A CB 0.977 20.123 19.000 0.245 0.000 1.248 46 A HN 0.772 nan 8.150 nan 0.000 0.424 47 W N 1.745 123.118 121.300 0.121 0.000 3.138 47 W HA 0.639 5.299 4.660 0.000 0.000 0.331 47 W C -1.596 174.998 176.519 0.125 0.000 1.166 47 W CA -0.327 57.082 57.345 0.107 0.000 1.212 47 W CB 1.824 31.308 29.460 0.038 0.000 1.399 47 W HN 0.871 nan 8.180 nan 0.000 0.514 48 C N 4.238 122.995 119.300 -0.905 0.000 3.171 48 C HA 0.492 4.952 4.460 0.001 0.000 0.336 48 C C -0.434 173.881 174.990 -1.124 0.000 1.198 48 C CA -0.410 58.012 59.018 -0.994 0.000 1.319 48 C CB 1.907 29.424 27.740 -0.373 0.000 1.682 48 C HN 0.788 nan 8.230 nan 0.000 0.497 52 V N 2.795 122.359 119.914 -0.585 0.000 2.656 52 V HA 0.597 4.717 4.120 0.001 0.000 0.307 52 V C -0.296 175.407 176.094 -0.651 0.000 1.051 52 V CA -0.471 61.411 62.300 -0.696 0.000 0.893 52 V CB 2.133 33.347 31.823 -1.015 0.000 0.999 52 V HN 0.478 nan 8.190 nan 0.000 0.426 53 I N 4.196 124.463 120.570 -0.506 0.000 2.436 53 I HA 0.510 4.680 4.170 0.001 0.000 0.289 53 I C -0.915 175.089 176.117 -0.188 0.000 1.010 53 I CA -0.774 60.325 61.300 -0.335 0.000 1.098 53 I CB 2.193 39.918 38.000 -0.459 0.000 1.266 53 I HN 0.284 nan 8.210 nan 0.000 0.434 54 V N 5.223 125.128 119.914 -0.015 0.000 2.350 54 V HA 0.412 4.532 4.120 0.001 0.000 0.285 54 V C -0.208 175.965 176.094 0.131 0.000 1.014 54 V CA -0.477 61.863 62.300 0.066 0.000 0.831 54 V CB 1.296 33.204 31.823 0.141 0.000 1.000 54 V HN 0.807 nan 8.190 nan 0.000 0.433 55 S N 2.437 118.207 115.700 0.116 0.000 2.482 55 S HA 0.957 5.428 4.470 0.001 0.000 0.303 55 S C 0.055 174.729 174.600 0.123 0.000 1.091 55 S CA -0.436 57.854 58.200 0.149 0.000 1.057 55 S CB 1.875 65.158 63.200 0.138 0.000 1.031 55 S HN 1.763 nan 8.310 nan 0.000 0.485 56 G N 2.330 111.211 108.800 0.135 0.000 3.162 56 G HA2 0.076 4.037 3.960 0.001 0.000 0.599 56 G HA3 0.076 4.037 3.960 0.001 0.000 0.599 56 G C 0.045 174.995 174.900 0.082 0.000 1.335 56 G CA -0.347 44.819 45.100 0.109 0.000 1.091 56 G HN 1.076 nan 8.290 nan 0.000 0.570 57 H N 1.615 120.721 119.070 0.060 0.000 2.489 57 H HA -0.107 4.449 4.556 0.001 0.000 0.293 57 H C 1.883 177.229 175.328 0.030 0.000 1.066 57 H CA 1.658 57.731 56.048 0.043 0.000 1.305 57 H CB 0.084 29.863 29.762 0.028 0.000 1.386 57 H HN 0.703 nan 8.280 nan 0.000 0.551 58 E N 2.193 122.005 120.200 -0.647 0.000 2.085 58 E HA -0.208 4.142 4.350 0.001 0.000 0.194 58 E C 0.047 176.554 176.600 -0.155 0.000 0.994 58 E CA 1.098 57.234 56.400 -0.440 0.000 0.801 58 E CB -0.688 28.812 29.700 -0.333 0.000 0.743 58 E HN 0.621 nan 8.360 nan 0.000 0.453 59 N N 1.132 119.789 118.700 -0.073 0.000 3.228 59 N HA 0.113 4.854 4.740 0.001 0.000 0.289 59 N C 0.124 175.670 175.510 0.060 0.000 1.419 59 N CA -0.152 52.900 53.050 0.004 0.000 1.088 59 N CB 0.896 39.404 38.487 0.035 0.000 1.357 59 N HN 0.111 nan 8.380 nan 0.000 0.504 60 Q N -0.270 119.549 119.800 0.031 0.000 2.210 60 Q HA 0.237 4.578 4.340 0.001 0.000 0.252 60 Q C 1.405 177.316 176.000 -0.149 0.000 0.811 60 Q CA 0.070 55.902 55.803 0.048 0.000 0.953 60 Q CB 0.717 29.477 28.738 0.037 0.000 1.136 60 Q HN 0.503 nan 8.270 nan 0.000 0.491 61 A N 1.795 124.557 122.820 -0.097 0.000 1.874 61 A HA -0.069 4.251 4.320 0.001 0.000 0.214 61 A C 2.080 179.655 177.584 -0.014 0.000 1.189 61 A CA 1.096 53.070 52.037 -0.104 0.000 0.615 61 A CB -0.655 18.307 19.000 -0.063 0.000 0.830 61 A HN 0.353 nan 8.150 nan 0.000 0.443 62 I N -2.505 118.073 120.570 0.013 0.000 2.226 62 I HA -0.178 3.992 4.170 0.001 0.000 0.245 62 I C 2.246 178.390 176.117 0.045 0.000 1.100 62 I CA 1.978 63.291 61.300 0.021 0.000 1.374 62 I CB -1.485 36.523 38.000 0.013 0.000 1.057 62 I HN 0.120 nan 8.210 nan 0.000 0.413 63 T N 0.540 115.166 114.554 0.121 0.000 2.684 63 T HA -0.192 4.158 4.350 0.001 0.000 0.267 63 T C 1.659 176.418 174.700 0.097 0.000 1.036 63 T CA 1.922 64.095 62.100 0.123 0.000 1.148 63 T CB -0.625 68.386 68.868 0.239 0.000 0.863 63 T HN 0.579 nan 8.240 nan 0.000 0.436 64 H N 0.332 119.377 119.070 -0.042 0.000 2.556 64 H HA 0.125 4.682 4.556 0.000 0.000 0.268 64 H C 2.512 177.810 175.328 -0.051 0.000 0.996 64 H CA 0.741 56.764 56.048 -0.042 0.000 1.157 64 H CB 0.165 29.915 29.762 -0.020 0.000 1.355 64 H HN 0.426 nan 8.280 nan 0.000 0.597 65 S N 1.145 116.882 115.700 0.060 0.000 2.387 65 S HA -0.019 4.451 4.470 0.001 0.000 0.221 65 S C 1.032 175.605 174.600 -0.045 0.000 1.041 65 S CA -0.319 57.883 58.200 0.004 0.000 0.959 65 S CB -0.513 62.684 63.200 -0.005 0.000 0.843 65 S HN 0.151 nan 8.310 nan 0.000 0.488 66 I N 2.571 123.088 120.570 -0.089 0.000 2.989 66 I HA 0.029 4.199 4.170 0.001 0.000 0.311 66 I C 0.642 176.663 176.117 -0.159 0.000 1.221 66 I CA 0.627 61.828 61.300 -0.165 0.000 1.449 66 I CB 0.082 37.894 38.000 -0.314 0.000 1.325 66 I HN 0.348 nan 8.210 nan 0.000 0.557 67 T N 4.794 119.268 114.554 -0.134 0.000 2.883 67 T HA 0.432 4.782 4.350 0.001 0.000 0.296 67 T C -0.444 174.199 174.700 -0.094 0.000 1.117 67 T CA -0.656 61.382 62.100 -0.103 0.000 1.006 67 T CB 1.371 70.201 68.868 -0.062 0.000 1.191 67 T HN 0.210 nan 8.240 nan 0.000 0.508 68 V N 3.019 122.894 119.914 -0.064 0.000 2.644 68 V HA 0.384 4.505 4.120 0.001 0.000 0.305 68 V C 1.930 178.006 176.094 -0.029 0.000 1.053 68 V CA 1.750 64.028 62.300 -0.037 0.000 1.186 68 V CB 0.163 31.977 31.823 -0.014 0.000 0.895 68 V HN 1.432 nan 8.190 nan 0.000 0.490 69 G N 3.676 112.464 108.800 -0.020 0.000 2.232 69 G HA2 -0.234 3.726 3.960 0.001 0.000 0.226 69 G HA3 -0.234 3.726 3.960 0.001 0.000 0.226 69 G C 0.416 175.304 174.900 -0.021 0.000 0.996 69 G CA 0.082 45.174 45.100 -0.013 0.000 0.626 69 G HN 0.763 nan 8.290 nan 0.000 0.509 70 S N 2.050 117.725 115.700 -0.042 0.000 2.549 70 S HA 0.494 4.964 4.470 0.001 0.000 0.283 70 S C 0.513 175.093 174.600 -0.033 0.000 1.320 70 S CA -0.197 57.974 58.200 -0.049 0.000 1.058 70 S CB 0.710 63.858 63.200 -0.086 0.000 0.882 70 S HN 0.389 nan 8.310 nan 0.000 0.498 71 R N 3.186 123.674 120.500 -0.019 0.000 2.207 71 R HA 0.461 4.801 4.340 0.001 0.000 0.334 71 R C 0.029 176.329 176.300 0.000 0.000 1.013 71 R CA -0.247 55.852 56.100 -0.001 0.000 0.858 71 R CB -0.315 29.988 30.300 0.005 0.000 1.094 71 R HN 0.687 nan 8.270 nan 0.000 0.457 72 I N -1.969 118.610 120.570 0.015 0.000 3.002 72 I HA 0.594 4.765 4.170 0.001 0.000 0.310 72 I C -0.388 175.758 176.117 0.047 0.000 1.087 72 I CA -0.875 60.438 61.300 0.022 0.000 1.017 72 I CB 2.683 40.689 38.000 0.011 0.000 1.226 72 I HN 0.081 nan 8.210 nan 0.000 0.443 73 T N 2.987 117.567 114.554 0.043 0.000 2.809 73 T HA 0.600 4.950 4.350 0.001 0.000 0.284 73 T C -0.502 174.225 174.700 0.047 0.000 0.992 73 T CA -0.393 61.734 62.100 0.045 0.000 0.957 73 T CB 1.622 70.510 68.868 0.034 0.000 0.942 73 T HN 0.409 nan 8.240 nan 0.000 0.439 74 V N 3.739 123.680 119.914 0.044 0.000 2.715 74 V HA 0.606 4.727 4.120 0.001 0.000 0.310 74 V C -0.238 175.863 176.094 0.012 0.000 1.054 74 V CA -0.809 61.516 62.300 0.040 0.000 0.928 74 V CB 1.971 33.825 31.823 0.051 0.000 1.007 74 V HN 0.796 nan 8.190 nan 0.000 0.437 75 Q N 1.521 121.329 119.800 0.013 0.000 2.347 75 Q HA 0.720 5.061 4.340 0.001 0.000 0.271 75 Q C -0.430 175.577 176.000 0.012 0.000 1.064 75 Q CA -0.090 55.719 55.803 0.011 0.000 0.800 75 Q CB 2.414 31.165 28.738 0.022 0.000 1.304 75 Q HN 1.039 nan 8.270 nan 0.000 0.438 76 G N 1.784 110.593 108.800 0.016 0.000 2.348 76 G HA2 0.371 4.331 3.960 0.001 0.000 0.296 76 G HA3 0.371 4.331 3.960 0.001 0.000 0.296 76 G C -1.870 173.083 174.900 0.089 0.000 1.258 76 G CA -0.534 44.585 45.100 0.032 0.000 0.868 76 G HN 0.603 nan 8.290 nan 0.000 0.488 77 F N 0.072 120.046 119.950 0.040 0.000 2.507 77 F HA 0.856 5.383 4.527 0.000 0.000 0.327 77 F C 0.129 175.970 175.800 0.067 0.000 1.068 77 F CA -1.675 56.342 58.000 0.027 0.000 0.965 77 F CB 1.252 40.250 39.000 -0.004 0.000 1.192 77 F HN 0.595 nan 8.300 nan 0.000 0.476 78 I N 0.518 121.212 120.570 0.207 0.000 2.498 78 I HA 0.786 4.957 4.170 0.001 0.000 0.301 78 I C -0.426 175.838 176.117 0.244 0.000 0.984 78 I CA -0.569 60.806 61.300 0.126 0.000 1.204 78 I CB 1.751 39.790 38.000 0.065 0.000 1.362 78 I HN 0.671 nan 8.210 nan 0.000 0.471 79 S N 3.400 119.234 115.700 0.223 0.000 2.564 79 S HA 0.600 5.071 4.470 0.001 0.000 0.274 79 S C -1.307 173.384 174.600 0.151 0.000 1.124 79 S CA -0.476 57.833 58.200 0.182 0.000 0.869 79 S CB 1.626 64.933 63.200 0.179 0.000 1.105 79 S HN 0.801 nan 8.310 nan 0.000 0.472 80 C N 3.748 123.078 119.300 0.051 0.000 2.281 80 C HA 0.617 5.078 4.460 0.001 0.000 0.323 80 C C 0.089 175.086 174.990 0.011 0.000 1.270 80 C CA -0.562 58.504 59.018 0.080 0.000 1.559 80 C CB -1.172 26.595 27.740 0.046 0.000 2.239 80 C HN 0.935 nan 8.230 nan 0.000 0.488 92 L N 4.594 125.658 121.223 -0.265 0.000 2.255 92 L HA 0.611 4.952 4.340 0.001 0.000 0.289 92 L C -0.090 176.533 176.870 -0.412 0.000 1.046 92 L CA 0.203 54.885 54.840 -0.263 0.000 0.816 92 L CB 0.298 42.224 42.059 -0.220 0.000 1.197 92 L HN 0.842 nan 8.230 nan 0.000 0.427 93 H N 5.515 124.260 119.070 -0.542 0.000 2.911 93 H HA 0.386 4.942 4.556 0.000 0.000 0.273 93 H C -0.004 175.049 175.328 -0.459 0.000 1.157 93 H CA -0.099 55.575 56.048 -0.623 0.000 1.402 93 H CB 0.802 29.851 29.762 -1.189 0.000 1.463 93 H HN 0.835 nan 8.280 nan 0.000 0.475 94 A N 3.144 125.853 122.820 -0.186 0.000 2.409 94 A HA 0.067 4.387 4.320 0.001 0.000 0.262 94 A C 1.323 178.903 177.584 -0.006 0.000 1.113 94 A CA -0.384 51.604 52.037 -0.081 0.000 0.790 94 A CB 0.509 19.480 19.000 -0.049 0.000 1.046 94 A HN 0.886 nan 8.150 nan 0.000 0.496 95 E N 1.460 121.675 120.200 0.026 0.000 2.244 95 E HA 0.056 4.407 4.350 0.001 0.000 0.196 95 E C 0.270 176.895 176.600 0.041 0.000 0.939 95 E CA 0.427 56.860 56.400 0.055 0.000 0.884 95 E CB 0.138 29.887 29.700 0.082 0.000 0.850 95 E HN 0.803 nan 8.360 nan 0.000 0.481 96 Q N 0.421 120.243 119.800 0.036 0.000 2.397 96 Q HA 0.542 4.882 4.340 0.001 0.000 0.275 96 Q C -1.385 174.640 176.000 0.041 0.000 1.090 96 Q CA -0.694 55.129 55.803 0.033 0.000 0.809 96 Q CB 3.109 31.863 28.738 0.028 0.000 1.362 96 Q HN 0.263 nan 8.270 nan 0.000 0.431 97 I N 0.747 121.343 120.570 0.043 0.000 2.599 97 I HA 0.320 4.490 4.170 0.001 0.000 0.285 97 I C -1.150 174.987 176.117 0.035 0.000 1.168 97 I CA -0.045 61.288 61.300 0.056 0.000 1.060 97 I CB 1.370 39.428 38.000 0.097 0.000 1.249 97 I HN 0.642 nan 8.210 nan 0.000 0.442 98 E N 0.000 120.217 120.200 0.029 0.000 2.725 98 E HA 0.000 4.350 4.350 0.001 0.000 0.291 98 E CA 0.000 56.410 56.400 0.016 0.000 0.976 98 E CB 0.000 29.710 29.700 0.016 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440