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 2v19_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.870 174.900 -0.049 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 K N 1.076 121.437 120.400 -0.066 0.000 2.436 3 K HA 0.527 4.848 4.320 0.002 0.000 0.275 3 K C -0.730 175.755 176.600 -0.192 0.000 0.999 3 K CA -0.043 56.139 56.287 -0.176 0.000 0.980 3 K CB 2.064 34.429 32.500 -0.225 0.000 0.919 3 K HN 0.111 nan 8.250 nan 0.000 0.484 4 V N 3.173 122.915 119.914 -0.287 0.000 2.604 4 V HA 0.310 4.431 4.120 0.002 0.000 0.305 4 V C -1.016 174.859 176.094 -0.366 0.000 1.043 4 V CA -0.968 61.217 62.300 -0.193 0.000 0.888 4 V CB 0.694 32.462 31.823 -0.092 0.000 0.995 4 V HN 0.588 nan 8.190 nan 0.000 0.429 5 Y N 2.263 122.555 120.300 -0.014 0.000 2.457 5 Y HA 0.639 5.190 4.550 0.002 0.000 0.333 5 Y C 0.205 175.995 175.900 -0.183 0.000 1.119 5 Y CA -0.729 57.336 58.100 -0.059 0.000 1.143 5 Y CB 1.717 40.270 38.460 0.156 0.000 1.230 5 Y HN 0.515 nan 8.280 nan 0.000 0.469 6 K N 1.885 122.073 120.400 -0.354 0.000 2.203 6 K HA 0.508 4.829 4.320 0.002 0.000 0.251 6 K C -1.450 174.885 176.600 -0.442 0.000 0.944 6 K CA -0.801 55.227 56.287 -0.433 0.000 0.829 6 K CB 0.999 33.138 32.500 -0.601 0.000 1.125 6 K HN 0.611 nan 8.250 nan 0.000 0.430 7 K N 2.412 122.704 120.400 -0.180 0.000 2.244 7 K HA 0.363 4.684 4.320 0.002 0.000 0.260 7 K C -1.026 175.572 176.600 -0.003 0.000 0.951 7 K CA -1.000 55.219 56.287 -0.114 0.000 0.826 7 K CB 1.922 34.390 32.500 -0.053 0.000 1.108 7 K HN 0.439 nan 8.250 nan 0.000 0.433 8 V N -1.049 118.903 119.914 0.063 0.000 2.769 8 V HA 0.469 4.590 4.120 0.002 0.000 0.312 8 V C -0.549 175.568 176.094 0.038 0.000 1.061 8 V CA -0.922 61.427 62.300 0.081 0.000 0.931 8 V CB 1.802 33.713 31.823 0.146 0.000 1.010 8 V HN 0.810 nan 8.190 nan 0.000 0.433 9 E N 2.837 123.056 120.200 0.031 0.000 2.081 9 E HA 0.614 4.965 4.350 0.002 0.000 0.276 9 E C -1.351 175.258 176.600 0.015 0.000 0.950 9 E CA -0.485 55.928 56.400 0.022 0.000 0.776 9 E CB 1.208 30.923 29.700 0.024 0.000 1.094 9 E HN 0.737 nan 8.360 nan 0.000 0.402 10 L N 3.322 124.549 121.223 0.007 0.000 2.333 10 L HA 0.576 4.917 4.340 0.002 0.000 0.269 10 L C -0.760 176.108 176.870 -0.004 0.000 1.010 10 L CA -1.274 53.563 54.840 -0.005 0.000 0.818 10 L CB 2.136 44.182 42.059 -0.022 0.000 1.306 10 L HN 0.272 nan 8.230 nan 0.000 0.430 11 V N 0.984 120.894 119.914 -0.006 0.000 2.376 11 V HA 0.476 4.597 4.120 0.002 0.000 0.287 11 V C 0.488 176.575 176.094 -0.011 0.000 1.015 11 V CA -0.602 61.697 62.300 -0.002 0.000 0.834 11 V CB 1.248 33.074 31.823 0.005 0.000 1.001 11 V HN 0.865 nan 8.190 nan 0.000 0.428 12 G N 3.026 111.816 108.800 -0.018 0.000 2.444 12 G HA2 0.607 4.568 3.960 0.002 0.000 0.268 12 G HA3 0.607 4.568 3.960 0.002 0.000 0.268 12 G C 0.026 174.927 174.900 0.002 0.000 1.203 12 G CA 0.063 45.149 45.100 -0.023 0.000 0.835 12 G HN 0.789 nan 8.290 nan 0.000 0.543 13 T N -2.096 112.462 114.554 0.007 0.000 2.906 13 T HA 0.759 5.110 4.350 0.002 0.000 0.295 13 T C -0.478 174.244 174.700 0.038 0.000 1.061 13 T CA -0.690 61.429 62.100 0.031 0.000 1.000 13 T CB 2.092 70.973 68.868 0.021 0.000 1.103 13 T HN 1.305 nan 8.240 nan 0.000 0.486 14 S N 0.130 115.878 115.700 0.079 0.000 2.558 14 S HA 0.295 4.766 4.470 0.002 0.000 0.277 14 S C -0.021 174.670 174.600 0.152 0.000 1.143 14 S CA -0.643 57.607 58.200 0.083 0.000 0.865 14 S CB 1.579 64.813 63.200 0.057 0.000 1.102 14 S HN 0.820 nan 8.310 nan 0.000 0.454 15 E N 1.714 121.978 120.200 0.107 0.000 2.435 15 E HA -0.000 4.351 4.350 0.002 0.000 0.195 15 E C 1.048 177.764 176.600 0.194 0.000 1.029 15 E CA 0.525 56.996 56.400 0.118 0.000 0.865 15 E CB 0.213 29.944 29.700 0.051 0.000 0.833 15 E HN 0.699 nan 8.360 nan 0.000 0.510 16 E N 0.318 120.608 120.200 0.150 0.000 2.060 16 E HA 0.091 4.442 4.350 0.002 0.000 0.189 16 E C 0.991 177.624 176.600 0.055 0.000 0.974 16 E CA 0.645 57.101 56.400 0.094 0.000 0.808 16 E CB 0.412 30.129 29.700 0.027 0.000 0.768 16 E HN 0.160 nan 8.360 nan 0.000 0.453 17 G N -0.989 107.763 108.800 -0.081 0.000 2.341 17 G HA2 0.167 4.128 3.960 0.002 0.000 0.299 17 G HA3 0.167 4.128 3.960 0.002 0.000 0.299 17 G C -0.127 174.461 174.900 -0.519 0.000 1.274 17 G CA -0.794 43.973 45.100 -0.554 0.000 0.853 17 G HN 0.005 nan 8.290 nan 0.000 0.493 18 L N -0.305 120.597 121.223 -0.535 0.000 2.068 18 L HA 0.093 4.434 4.340 0.002 0.000 0.204 18 L C 2.795 179.577 176.870 -0.147 0.000 1.076 18 L CA 1.385 56.054 54.840 -0.285 0.000 0.753 18 L CB -0.347 41.581 42.059 -0.217 0.000 0.910 18 L HN 0.620 nan 8.230 nan 0.000 0.439 19 E N 0.581 120.702 120.200 -0.131 0.000 2.058 19 E HA -0.230 4.121 4.350 0.002 0.000 0.194 19 E C 2.257 178.803 176.600 -0.090 0.000 0.997 19 E CA 1.568 57.916 56.400 -0.087 0.000 0.801 19 E CB -0.313 29.347 29.700 -0.065 0.000 0.746 19 E HN 0.448 nan 8.360 nan 0.000 0.450 20 A N 0.765 123.532 122.820 -0.089 0.000 1.933 20 A HA -0.092 4.229 4.320 0.002 0.000 0.218 20 A C 2.328 179.878 177.584 -0.057 0.000 1.175 20 A CA 1.763 53.763 52.037 -0.063 0.000 0.628 20 A CB -0.773 18.201 19.000 -0.043 0.000 0.814 20 A HN 0.295 nan 8.150 nan 0.000 0.444 21 A N 0.178 122.966 122.820 -0.053 0.000 1.858 21 A HA -0.102 4.219 4.320 0.002 0.000 0.216 21 A C 2.103 179.642 177.584 -0.075 0.000 1.190 21 A CA 1.560 53.577 52.037 -0.033 0.000 0.617 21 A CB -0.668 18.336 19.000 0.006 0.000 0.827 21 A HN 0.480 nan 8.150 nan 0.000 0.443 22 I N -0.295 120.209 120.570 -0.111 0.000 2.163 22 I HA -0.321 3.850 4.170 0.002 0.000 0.243 22 I C 2.746 178.726 176.117 -0.228 0.000 1.085 22 I CA 1.423 62.601 61.300 -0.204 0.000 1.347 22 I CB -0.365 37.469 38.000 -0.278 0.000 1.044 22 I HN 0.366 nan 8.210 nan 0.000 0.408 23 Q N 0.487 120.184 119.800 -0.171 0.000 2.124 23 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 23 Q C 2.496 178.429 176.000 -0.111 0.000 0.977 23 Q CA 1.796 57.514 55.803 -0.142 0.000 0.850 23 Q CB -0.440 28.240 28.738 -0.096 0.000 0.901 23 Q HN 0.609 nan 8.270 nan 0.000 0.429 24 A N 1.223 123.991 122.820 -0.088 0.000 1.902 24 A HA -0.110 4.211 4.320 0.002 0.000 0.217 24 A C 2.363 179.901 177.584 -0.076 0.000 1.181 24 A CA 1.913 53.910 52.037 -0.066 0.000 0.623 24 A CB -0.663 18.310 19.000 -0.044 0.000 0.818 24 A HN 0.376 nan 8.150 nan 0.000 0.443 25 A N -0.200 122.564 122.820 -0.093 0.000 1.877 25 A HA -0.050 4.271 4.320 0.002 0.000 0.216 25 A C 2.183 179.700 177.584 -0.112 0.000 1.186 25 A CA 1.525 53.505 52.037 -0.095 0.000 0.620 25 A CB -0.633 18.305 19.000 -0.103 0.000 0.822 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 L N -0.857 120.277 121.223 -0.147 0.000 2.046 26 L HA -0.189 4.152 4.340 0.002 0.000 0.208 26 L C 3.116 179.925 176.870 -0.102 0.000 1.077 26 L CA 1.041 55.797 54.840 -0.140 0.000 0.747 26 L CB -0.669 41.282 42.059 -0.181 0.000 0.896 26 L HN 0.456 nan 8.230 nan 0.000 0.432 27 A N 0.348 123.113 122.820 -0.091 0.000 1.908 27 A HA -0.265 4.056 4.320 0.002 0.000 0.218 27 A C 2.362 179.903 177.584 -0.071 0.000 1.181 27 A CA 2.032 54.026 52.037 -0.072 0.000 0.627 27 A CB -0.464 18.500 19.000 -0.061 0.000 0.818 27 A HN 0.309 nan 8.150 nan 0.000 0.445 28 R N 0.082 120.539 120.500 -0.072 0.000 2.073 28 R HA 0.109 4.450 4.340 0.002 0.000 0.229 28 R C 2.143 178.392 176.300 -0.085 0.000 1.120 28 R CA 1.778 57.837 56.100 -0.069 0.000 0.967 28 R CB -1.028 29.236 30.300 -0.059 0.000 0.862 28 R HN 0.348 nan 8.270 nan 0.000 0.436 29 A N 1.027 123.788 122.820 -0.099 0.000 1.892 29 A HA -0.234 4.087 4.320 0.002 0.000 0.218 29 A C 2.257 179.754 177.584 -0.145 0.000 1.188 29 A CA 1.904 53.862 52.037 -0.131 0.000 0.631 29 A CB -0.694 18.227 19.000 -0.132 0.000 0.822 29 A HN 0.453 nan 8.150 nan 0.000 0.447 30 R N -0.307 120.124 120.500 -0.116 0.000 2.237 30 R HA -0.071 4.270 4.340 0.002 0.000 0.219 30 R C 1.828 178.065 176.300 -0.105 0.000 1.080 30 R CA 1.498 57.532 56.100 -0.109 0.000 0.995 30 R CB -0.193 30.059 30.300 -0.079 0.000 0.875 30 R HN 0.523 nan 8.270 nan 0.000 0.462 31 K N -0.791 119.552 120.400 -0.095 0.000 2.217 31 K HA -0.045 4.276 4.320 0.002 0.000 0.202 31 K C 1.336 177.881 176.600 -0.091 0.000 1.051 31 K CA 1.767 58.005 56.287 -0.081 0.000 0.952 31 K CB 0.372 32.833 32.500 -0.066 0.000 0.736 31 K HN 0.369 nan 8.250 nan 0.000 0.453 32 T N -2.950 111.534 114.554 -0.116 0.000 2.986 32 T HA 0.294 4.645 4.350 0.002 0.000 0.264 32 T C 0.405 175.003 174.700 -0.170 0.000 0.964 32 T CA -0.432 61.596 62.100 -0.120 0.000 0.895 32 T CB 0.290 69.097 68.868 -0.101 0.000 1.163 32 T HN -0.137 nan 8.240 nan 0.000 0.517 33 L N 1.520 122.601 121.223 -0.237 0.000 2.334 33 L HA 0.676 5.017 4.340 0.002 0.000 0.276 33 L C -0.139 176.548 176.870 -0.305 0.000 1.014 33 L CA -1.211 53.407 54.840 -0.371 0.000 0.815 33 L CB 2.123 43.794 42.059 -0.647 0.000 1.268 33 L HN -0.026 nan 8.230 nan 0.000 0.428 34 R N 1.086 121.413 120.500 -0.289 0.000 2.732 34 R HA 0.486 4.827 4.340 0.002 0.000 0.278 34 R C -0.708 175.469 176.300 -0.206 0.000 0.976 34 R CA -0.946 54.945 56.100 -0.349 0.000 0.963 34 R CB 1.207 31.205 30.300 -0.503 0.000 1.150 34 R HN 0.655 nan 8.270 nan 0.000 0.478 35 H N 0.045 119.160 119.070 0.076 0.000 2.886 35 H HA -0.140 4.417 4.556 0.002 0.000 0.294 35 H C -0.597 174.868 175.328 0.229 0.000 1.246 35 H CA 0.207 56.349 56.048 0.156 0.000 1.142 35 H CB -1.847 28.026 29.762 0.184 0.000 1.358 35 H HN 0.447 nan 8.280 nan 0.000 0.406 36 L N 1.165 122.505 121.223 0.196 0.000 2.477 36 L HA 0.008 4.349 4.340 0.002 0.000 0.272 36 L C 1.284 178.300 176.870 0.243 0.000 1.157 36 L CA 0.495 55.452 54.840 0.194 0.000 0.889 36 L CB 0.453 42.548 42.059 0.060 0.000 1.158 36 L HN 0.107 nan 8.230 nan 0.000 0.473 37 D N 1.674 122.256 120.400 0.304 0.000 2.856 37 D HA 0.102 4.743 4.640 0.002 0.000 0.283 37 D C -0.219 176.336 176.300 0.424 0.000 1.051 37 D CA 0.578 54.809 54.000 0.385 0.000 0.965 37 D CB 0.458 41.585 40.800 0.545 0.000 1.201 37 D HN 0.549 nan 8.370 nan 0.000 0.474 38 W N 0.812 122.192 121.300 0.133 0.000 3.075 38 W HA 0.578 5.238 4.660 -0.000 0.000 0.334 38 W C -1.861 174.767 176.519 0.182 0.000 1.243 38 W CA -1.417 55.977 57.345 0.083 0.000 1.170 38 W CB 0.455 29.879 29.460 -0.061 0.000 1.452 38 W HN -0.156 nan 8.180 nan 0.000 0.572 39 F N 0.052 120.018 119.950 0.027 0.000 2.599 39 F HA 0.827 5.353 4.527 -0.001 0.000 0.311 39 F C -1.112 174.757 175.800 0.114 0.000 1.076 39 F CA -1.539 56.406 58.000 -0.093 0.000 0.937 39 F CB 2.077 41.048 39.000 -0.048 0.000 1.282 39 F HN 0.471 nan 8.300 nan 0.000 0.460 40 E N 1.616 121.925 120.200 0.181 0.000 2.234 40 E HA 0.514 4.865 4.350 0.002 0.000 0.266 40 E C -1.496 175.223 176.600 0.199 0.000 0.877 40 E CA -1.219 55.268 56.400 0.145 0.000 0.758 40 E CB 2.942 32.736 29.700 0.156 0.000 1.170 40 E HN 0.543 nan 8.360 nan 0.000 0.415 41 V N 4.478 124.504 119.914 0.186 0.000 2.455 41 V HA 0.047 4.168 4.120 0.002 0.000 0.273 41 V C 0.825 176.978 176.094 0.099 0.000 1.045 41 V CA -0.042 62.353 62.300 0.158 0.000 0.976 41 V CB 0.948 32.865 31.823 0.157 0.000 0.993 41 V HN 0.641 nan 8.190 nan 0.000 0.475 42 K N 3.075 123.524 120.400 0.082 0.000 2.190 42 K HA 0.260 4.581 4.320 0.002 0.000 0.202 42 K C 0.401 177.032 176.600 0.052 0.000 1.045 42 K CA 0.782 57.106 56.287 0.061 0.000 0.976 42 K CB 0.454 32.987 32.500 0.054 0.000 0.849 42 K HN 0.776 nan 8.250 nan 0.000 0.468 43 E N 0.138 120.369 120.200 0.052 0.000 2.367 43 E HA 0.485 4.836 4.350 0.002 0.000 0.273 43 E C -0.824 175.808 176.600 0.053 0.000 0.903 43 E CA -0.530 55.898 56.400 0.046 0.000 0.764 43 E CB 2.616 32.339 29.700 0.038 0.000 1.252 43 E HN -0.089 nan 8.360 nan 0.000 0.446 44 I N 1.625 122.227 120.570 0.055 0.000 2.418 44 I HA 0.668 4.839 4.170 0.002 0.000 0.287 44 I C -0.406 175.749 176.117 0.065 0.000 1.008 44 I CA -0.456 60.885 61.300 0.068 0.000 1.104 44 I CB 1.540 39.586 38.000 0.075 0.000 1.264 44 I HN 0.630 nan 8.210 nan 0.000 0.438 45 A N 4.339 127.198 122.820 0.066 0.000 2.504 45 A HA 1.051 5.372 4.320 0.002 0.000 0.285 45 A C -0.481 177.127 177.584 0.039 0.000 1.261 45 A CA -0.477 51.587 52.037 0.045 0.000 0.741 45 A CB 1.870 20.886 19.000 0.026 0.000 1.327 45 A HN 0.823 nan 8.150 nan 0.000 0.441 46 G N -1.602 107.194 108.800 -0.005 0.000 2.441 46 G HA2 0.635 4.597 3.960 0.002 0.000 0.294 46 G HA3 0.635 4.597 3.960 0.002 0.000 0.294 46 G C -0.646 174.212 174.900 -0.071 0.000 1.393 46 G CA 0.363 45.430 45.100 -0.055 0.000 0.796 46 G HN 1.550 nan 8.290 nan 0.000 0.494 47 T N -1.768 112.728 114.554 -0.096 0.000 2.952 47 T HA 0.792 5.143 4.350 0.002 0.000 0.286 47 T C -0.195 174.443 174.700 -0.103 0.000 1.024 47 T CA -0.670 61.383 62.100 -0.079 0.000 1.029 47 T CB 1.727 70.559 68.868 -0.060 0.000 1.094 47 T HN 0.531 nan 8.240 nan 0.000 0.515 48 I N 0.762 121.288 120.570 -0.074 0.000 2.509 48 I HA 0.658 4.829 4.170 0.002 0.000 0.293 48 I C 0.705 176.789 176.117 -0.055 0.000 1.020 48 I CA -0.790 60.467 61.300 -0.072 0.000 1.088 48 I CB 2.046 40.014 38.000 -0.053 0.000 1.267 48 I HN 0.979 nan 8.210 nan 0.000 0.430 49 G N 3.038 111.805 108.800 -0.055 0.000 3.262 49 G HA2 0.296 4.257 3.960 0.002 0.000 0.229 49 G HA3 0.296 4.257 3.960 0.002 0.000 0.229 49 G C 0.316 175.198 174.900 -0.031 0.000 1.280 49 G CA -0.122 44.955 45.100 -0.039 0.000 0.951 49 G HN 0.478 nan 8.290 nan 0.000 0.589 50 E N -0.128 120.058 120.200 -0.024 0.000 2.153 50 E HA -0.069 4.282 4.350 0.002 0.000 0.194 50 E C 2.103 178.693 176.600 -0.017 0.000 0.988 50 E CA 1.191 57.581 56.400 -0.018 0.000 0.811 50 E CB -0.083 29.609 29.700 -0.013 0.000 0.746 50 E HN 0.384 nan 8.360 nan 0.000 0.466 51 A N 0.010 122.818 122.820 -0.020 0.000 2.460 51 A HA 0.507 4.828 4.320 0.002 0.000 0.258 51 A C 1.067 178.638 177.584 -0.022 0.000 1.300 51 A CA 0.776 52.803 52.037 -0.016 0.000 0.913 51 A CB 0.040 19.033 19.000 -0.011 0.000 1.031 51 A HN 0.247 nan 8.150 nan 0.000 0.512 52 G N -1.010 107.770 108.800 -0.033 0.000 2.601 52 G HA2 -0.127 3.834 3.960 0.002 0.000 0.224 52 G HA3 -0.127 3.834 3.960 0.002 0.000 0.224 52 G C -0.093 174.756 174.900 -0.085 0.000 1.171 52 G CA -0.357 44.717 45.100 -0.045 0.000 1.009 52 G HN 0.794 nan 8.290 nan 0.000 0.589 53 V N 2.491 122.325 119.914 -0.132 0.000 2.493 53 V HA 0.251 4.372 4.120 0.002 0.000 0.292 53 V C 1.770 177.738 176.094 -0.210 0.000 1.016 53 V CA 1.851 63.992 62.300 -0.266 0.000 1.097 53 V CB 1.108 32.599 31.823 -0.553 0.000 0.947 53 V HN 0.905 nan 8.190 nan 0.000 0.479 54 K N 3.944 124.235 120.400 -0.182 0.000 2.044 54 K HA 0.116 4.437 4.320 0.002 0.000 0.204 54 K C 0.735 177.254 176.600 -0.136 0.000 1.045 54 K CA 0.850 57.064 56.287 -0.121 0.000 0.951 54 K CB 0.312 32.763 32.500 -0.082 0.000 0.738 54 K HN 0.766 nan 8.250 nan 0.000 0.443 55 E N -0.376 119.715 120.200 -0.182 0.000 2.263 55 E HA 0.185 4.536 4.350 0.002 0.000 0.268 55 E C -1.641 174.847 176.600 -0.188 0.000 0.884 55 E CA -0.764 55.567 56.400 -0.116 0.000 0.766 55 E CB 1.143 30.814 29.700 -0.049 0.000 1.196 55 E HN 0.065 nan 8.360 nan 0.000 0.416 56 Y N 1.776 122.072 120.300 -0.005 0.000 2.304 56 Y HA 0.219 4.773 4.550 0.005 0.000 0.328 56 Y C 0.251 176.147 175.900 -0.007 0.000 1.123 56 Y CA -0.070 58.027 58.100 -0.004 0.000 1.218 56 Y CB 1.103 39.560 38.460 -0.004 0.000 1.207 56 Y HN 0.306 nan 8.280 nan 0.000 0.495 57 Q N 2.326 122.212 119.800 0.144 0.000 2.310 57 Q HA 0.588 4.929 4.340 0.002 0.000 0.270 57 Q C -1.562 174.483 176.000 0.075 0.000 1.025 57 Q CA -0.814 55.036 55.803 0.079 0.000 0.772 57 Q CB 2.548 31.310 28.738 0.041 0.000 1.253 57 Q HN 0.411 nan 8.270 nan 0.000 0.450 58 V N 2.972 122.917 119.914 0.053 0.000 2.378 58 V HA 0.328 4.449 4.120 0.002 0.000 0.288 58 V C -0.198 175.914 176.094 0.030 0.000 1.016 58 V CA -0.826 61.500 62.300 0.044 0.000 0.840 58 V CB 1.668 33.508 31.823 0.029 0.000 0.994 58 V HN 0.532 nan 8.190 nan 0.000 0.431 59 V N 7.053 126.990 119.914 0.038 0.000 2.432 59 V HA 0.493 4.614 4.120 0.002 0.000 0.271 59 V C -0.132 175.991 176.094 0.049 0.000 1.046 59 V CA -0.247 62.074 62.300 0.034 0.000 0.945 59 V CB 0.987 32.831 31.823 0.034 0.000 0.992 59 V HN 0.761 nan 8.190 nan 0.000 0.471 60 L N 2.820 124.069 121.223 0.043 0.000 2.393 60 L HA 0.780 5.121 4.340 0.002 0.000 0.260 60 L C -0.495 176.407 176.870 0.053 0.000 1.002 60 L CA -0.738 54.146 54.840 0.074 0.000 0.818 60 L CB 1.816 43.933 42.059 0.098 0.000 1.369 60 L HN 0.419 nan 8.230 nan 0.000 0.412 61 E N 1.416 121.654 120.200 0.063 0.000 2.156 61 E HA 0.536 4.887 4.350 0.002 0.000 0.279 61 E C -1.141 175.423 176.600 -0.059 0.000 0.965 61 E CA -0.739 55.667 56.400 0.010 0.000 0.789 61 E CB 2.668 32.380 29.700 0.020 0.000 1.098 61 E HN 0.481 nan 8.360 nan 0.000 0.397 62 V N 2.143 122.000 119.914 -0.095 0.000 2.370 62 V HA 0.446 4.567 4.120 0.002 0.000 0.283 62 V C 0.473 176.382 176.094 -0.309 0.000 1.023 62 V CA -0.711 61.489 62.300 -0.166 0.000 0.857 62 V CB 1.691 33.492 31.823 -0.037 0.000 0.985 62 V HN 0.747 nan 8.190 nan 0.000 0.443 63 G N 4.399 112.683 108.800 -0.859 0.000 2.356 63 G HA2 0.753 4.714 3.960 0.002 0.000 0.322 63 G HA3 0.753 4.714 3.960 0.002 0.000 0.322 63 G C -1.064 173.638 174.900 -0.331 0.000 1.125 63 G CA -0.389 44.020 45.100 -1.153 0.000 0.885 63 G HN 0.724 nan 8.290 nan 0.000 0.467 64 F N 0.114 120.016 119.950 -0.081 0.000 2.601 64 F HA 0.695 5.223 4.527 0.001 0.000 0.309 64 F C -0.267 175.721 175.800 0.314 0.000 1.089 64 F CA -1.712 56.388 58.000 0.168 0.000 0.940 64 F CB 1.687 40.738 39.000 0.084 0.000 1.273 64 F HN 0.535 nan 8.300 nan 0.000 0.450 65 R N 3.243 123.997 120.500 0.423 0.000 2.442 65 R HA 0.449 4.790 4.340 0.002 0.000 0.291 65 R C -1.034 175.281 176.300 0.025 0.000 1.069 65 R CA -0.424 55.672 56.100 -0.007 0.000 1.022 65 R CB 0.545 30.795 30.300 -0.083 0.000 0.976 65 R HN 0.911 nan 8.270 nan 0.000 0.443 66 L N 4.247 125.379 121.223 -0.151 0.000 2.349 66 L HA 0.167 4.508 4.340 0.002 0.000 0.275 66 L C 0.557 177.407 176.870 -0.034 0.000 1.115 66 L CA -0.020 54.801 54.840 -0.031 0.000 0.820 66 L CB 1.211 43.215 42.059 -0.090 0.000 1.135 66 L HN 0.696 nan 8.230 nan 0.000 0.445 67 E N 2.147 122.381 120.200 0.057 0.000 2.369 67 E HA 0.166 4.517 4.350 0.002 0.000 0.255 67 E C -0.395 176.206 176.600 0.002 0.000 1.172 67 E CA -0.550 55.863 56.400 0.022 0.000 0.932 67 E CB 0.995 30.752 29.700 0.094 0.000 1.040 67 E HN 0.498 nan 8.360 nan 0.000 0.454 68 E N 0.000 120.195 120.200 -0.008 0.000 2.725 68 E HA 0.000 4.351 4.350 0.002 0.000 0.291 68 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 68 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440