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_D 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.868 174.900 -0.053 0.000 0.946 2 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 3 K N 0.315 120.671 120.400 -0.073 0.000 2.469 3 K HA 0.429 4.749 4.320 0.000 0.000 0.274 3 K C -0.748 175.734 176.600 -0.196 0.000 0.983 3 K CA 0.193 56.370 56.287 -0.183 0.000 0.974 3 K CB 1.542 33.900 32.500 -0.238 0.000 0.913 3 K HN 0.232 nan 8.250 nan 0.000 0.493 4 V N 2.739 122.470 119.914 -0.305 0.000 2.638 4 V HA 0.307 4.427 4.120 0.000 0.000 0.306 4 V C -1.081 174.797 176.094 -0.360 0.000 1.052 4 V CA -1.012 61.164 62.300 -0.207 0.000 0.885 4 V CB 0.888 32.651 31.823 -0.101 0.000 0.999 4 V HN 0.594 nan 8.190 nan 0.000 0.424 5 Y N 2.140 122.426 120.300 -0.024 0.000 2.496 5 Y HA 0.682 5.232 4.550 0.000 0.000 0.331 5 Y C 0.199 175.980 175.900 -0.198 0.000 1.140 5 Y CA -0.776 57.276 58.100 -0.079 0.000 1.166 5 Y CB 1.733 40.270 38.460 0.128 0.000 1.249 5 Y HN 0.532 nan 8.280 nan 0.000 0.479 6 K N 1.495 121.681 120.400 -0.357 0.000 2.259 6 K HA 0.524 4.844 4.320 0.000 0.000 0.249 6 K C -1.569 174.781 176.600 -0.418 0.000 0.942 6 K CA -0.844 55.189 56.287 -0.424 0.000 0.816 6 K CB 1.128 33.271 32.500 -0.595 0.000 1.155 6 K HN 0.615 nan 8.250 nan 0.000 0.428 7 K N 2.503 122.804 120.400 -0.166 0.000 2.323 7 K HA 0.335 4.655 4.320 0.000 0.000 0.259 7 K C -0.989 175.617 176.600 0.011 0.000 0.947 7 K CA -0.980 55.247 56.287 -0.100 0.000 0.819 7 K CB 1.911 34.377 32.500 -0.057 0.000 1.109 7 K HN 0.442 nan 8.250 nan 0.000 0.429 8 V N -0.799 119.165 119.914 0.083 0.000 2.667 8 V HA 0.461 4.581 4.120 0.000 0.000 0.308 8 V C -0.388 175.729 176.094 0.038 0.000 1.048 8 V CA -0.908 61.444 62.300 0.087 0.000 0.928 8 V CB 1.737 33.645 31.823 0.141 0.000 1.004 8 V HN 0.788 nan 8.190 nan 0.000 0.444 9 E N 2.864 123.082 120.200 0.030 0.000 2.115 9 E HA 0.616 4.966 4.350 0.000 0.000 0.282 9 E C -1.247 175.360 176.600 0.012 0.000 0.987 9 E CA -0.490 55.922 56.400 0.020 0.000 0.797 9 E CB 1.239 30.952 29.700 0.022 0.000 1.086 9 E HN 0.736 nan 8.360 nan 0.000 0.397 10 L N 3.130 124.354 121.223 0.003 0.000 2.303 10 L HA 0.599 4.939 4.340 0.000 0.000 0.266 10 L C -0.811 176.056 176.870 -0.005 0.000 1.011 10 L CA -1.291 53.544 54.840 -0.008 0.000 0.818 10 L CB 2.098 44.141 42.059 -0.027 0.000 1.326 10 L HN 0.284 nan 8.230 nan 0.000 0.435 11 V N 0.699 120.608 119.914 -0.008 0.000 2.409 11 V HA 0.481 4.601 4.120 0.000 0.000 0.290 11 V C 0.408 176.495 176.094 -0.012 0.000 1.017 11 V CA -0.596 61.702 62.300 -0.004 0.000 0.841 11 V CB 1.282 33.107 31.823 0.004 0.000 1.003 11 V HN 0.860 nan 8.190 nan 0.000 0.426 12 G N 2.923 111.712 108.800 -0.018 0.000 2.444 12 G HA2 0.628 4.589 3.960 0.000 0.000 0.268 12 G HA3 0.628 4.589 3.960 0.000 0.000 0.268 12 G C -0.017 174.885 174.900 0.002 0.000 1.203 12 G CA 0.033 45.120 45.100 -0.023 0.000 0.835 12 G HN 0.797 nan 8.290 nan 0.000 0.543 13 T N -2.166 112.392 114.554 0.007 0.000 2.900 13 T HA 0.745 5.095 4.350 0.000 0.000 0.295 13 T C -0.537 174.185 174.700 0.037 0.000 1.044 13 T CA -0.715 61.404 62.100 0.031 0.000 0.995 13 T CB 2.071 70.951 68.868 0.020 0.000 1.072 13 T HN 1.174 nan 8.240 nan 0.000 0.473 14 S N 0.293 116.040 115.700 0.078 0.000 2.552 14 S HA 0.339 4.809 4.470 0.000 0.000 0.272 14 S C -0.043 174.644 174.600 0.145 0.000 1.150 14 S CA -0.664 57.584 58.200 0.080 0.000 0.849 14 S CB 1.718 64.951 63.200 0.054 0.000 1.113 14 S HN 0.816 nan 8.310 nan 0.000 0.458 15 E N 1.341 121.604 120.200 0.106 0.000 2.442 15 E HA 0.032 4.382 4.350 0.000 0.000 0.195 15 E C 0.981 177.699 176.600 0.196 0.000 1.030 15 E CA 0.390 56.864 56.400 0.123 0.000 0.869 15 E CB 0.240 29.974 29.700 0.056 0.000 0.857 15 E HN 0.671 nan 8.360 nan 0.000 0.505 16 E N 0.394 120.683 120.200 0.147 0.000 2.060 16 E HA 0.096 4.446 4.350 0.000 0.000 0.189 16 E C 0.956 177.576 176.600 0.032 0.000 0.974 16 E CA 0.612 57.063 56.400 0.085 0.000 0.808 16 E CB 0.443 30.155 29.700 0.021 0.000 0.768 16 E HN 0.152 nan 8.360 nan 0.000 0.453 17 G N -1.028 107.700 108.800 -0.119 0.000 2.320 17 G HA2 0.167 4.127 3.960 0.000 0.000 0.296 17 G HA3 0.167 4.127 3.960 0.000 0.000 0.296 17 G C -0.098 174.458 174.900 -0.573 0.000 1.306 17 G CA -0.826 43.914 45.100 -0.600 0.000 0.836 17 G HN 0.001 nan 8.290 nan 0.000 0.517 18 L N -0.301 120.562 121.223 -0.599 0.000 2.005 18 L HA 0.026 4.367 4.340 0.000 0.000 0.207 18 L C 2.834 179.611 176.870 -0.155 0.000 1.072 18 L CA 1.633 56.293 54.840 -0.300 0.000 0.744 18 L CB -0.384 41.550 42.059 -0.208 0.000 0.895 18 L HN 0.666 nan 8.230 nan 0.000 0.433 19 E N 0.432 120.549 120.200 -0.139 0.000 2.070 19 E HA -0.256 4.094 4.350 0.000 0.000 0.197 19 E C 2.226 178.773 176.600 -0.089 0.000 1.004 19 E CA 1.644 57.992 56.400 -0.088 0.000 0.805 19 E CB -0.321 29.339 29.700 -0.067 0.000 0.744 19 E HN 0.468 nan 8.360 nan 0.000 0.451 20 A N 0.615 123.381 122.820 -0.090 0.000 1.972 20 A HA -0.084 4.236 4.320 0.000 0.000 0.219 20 A C 2.304 179.853 177.584 -0.057 0.000 1.169 20 A CA 1.722 53.720 52.037 -0.064 0.000 0.635 20 A CB -0.691 18.281 19.000 -0.045 0.000 0.810 20 A HN 0.300 nan 8.150 nan 0.000 0.446 21 A N 0.153 122.940 122.820 -0.055 0.000 1.873 21 A HA -0.059 4.261 4.320 0.000 0.000 0.215 21 A C 2.096 179.638 177.584 -0.070 0.000 1.186 21 A CA 1.466 53.484 52.037 -0.031 0.000 0.616 21 A CB -0.606 18.399 19.000 0.008 0.000 0.823 21 A HN 0.475 nan 8.150 nan 0.000 0.442 22 I N -0.366 120.141 120.570 -0.105 0.000 2.163 22 I HA -0.309 3.861 4.170 0.000 0.000 0.243 22 I C 2.726 178.712 176.117 -0.219 0.000 1.085 22 I CA 1.369 62.554 61.300 -0.193 0.000 1.347 22 I CB -0.397 37.450 38.000 -0.254 0.000 1.044 22 I HN 0.350 nan 8.210 nan 0.000 0.408 23 Q N 0.527 120.228 119.800 -0.165 0.000 2.135 23 Q HA -0.207 4.134 4.340 0.000 0.000 0.204 23 Q C 2.454 178.388 176.000 -0.110 0.000 0.981 23 Q CA 1.866 57.586 55.803 -0.137 0.000 0.856 23 Q CB -0.397 28.286 28.738 -0.092 0.000 0.902 23 Q HN 0.620 nan 8.270 nan 0.000 0.425 24 A N 1.017 123.784 122.820 -0.089 0.000 1.873 24 A HA -0.064 4.256 4.320 0.000 0.000 0.215 24 A C 2.355 179.892 177.584 -0.078 0.000 1.186 24 A CA 1.784 53.780 52.037 -0.068 0.000 0.616 24 A CB -0.655 18.318 19.000 -0.046 0.000 0.823 24 A HN 0.372 nan 8.150 nan 0.000 0.442 25 A N -0.176 122.587 122.820 -0.095 0.000 1.902 25 A HA -0.054 4.266 4.320 0.000 0.000 0.217 25 A C 2.163 179.679 177.584 -0.113 0.000 1.181 25 A CA 1.538 53.517 52.037 -0.096 0.000 0.623 25 A CB -0.628 18.311 19.000 -0.102 0.000 0.818 25 A HN 0.474 nan 8.150 nan 0.000 0.443 26 L N -0.940 120.193 121.223 -0.149 0.000 2.093 26 L HA -0.155 4.185 4.340 0.000 0.000 0.208 26 L C 3.046 179.854 176.870 -0.104 0.000 1.085 26 L CA 0.925 55.679 54.840 -0.143 0.000 0.755 26 L CB -0.571 41.374 42.059 -0.189 0.000 0.904 26 L HN 0.444 nan 8.230 nan 0.000 0.435 27 A N 0.224 122.989 122.820 -0.092 0.000 1.969 27 A HA -0.225 4.095 4.320 0.000 0.000 0.218 27 A C 2.365 179.907 177.584 -0.070 0.000 1.169 27 A CA 1.693 53.687 52.037 -0.072 0.000 0.635 27 A CB -0.381 18.583 19.000 -0.060 0.000 0.810 27 A HN 0.284 nan 8.150 nan 0.000 0.445 28 R N 0.109 120.565 120.500 -0.073 0.000 2.075 28 R HA 0.149 4.489 4.340 0.000 0.000 0.226 28 R C 2.134 178.382 176.300 -0.086 0.000 1.114 28 R CA 1.691 57.749 56.100 -0.070 0.000 0.972 28 R CB -1.004 29.260 30.300 -0.061 0.000 0.869 28 R HN 0.325 nan 8.270 nan 0.000 0.437 29 A N 1.258 124.018 122.820 -0.100 0.000 1.892 29 A HA -0.234 4.086 4.320 0.000 0.000 0.218 29 A C 2.199 179.698 177.584 -0.142 0.000 1.188 29 A CA 1.925 53.883 52.037 -0.132 0.000 0.631 29 A CB -0.691 18.229 19.000 -0.134 0.000 0.822 29 A HN 0.471 nan 8.150 nan 0.000 0.447 30 R N -0.432 120.001 120.500 -0.112 0.000 2.316 30 R HA -0.024 4.316 4.340 0.000 0.000 0.202 30 R C 1.563 177.804 176.300 -0.098 0.000 1.029 30 R CA 1.386 57.424 56.100 -0.104 0.000 1.018 30 R CB -0.181 30.074 30.300 -0.075 0.000 0.888 30 R HN 0.462 nan 8.270 nan 0.000 0.471 31 K N -0.459 119.886 120.400 -0.092 0.000 2.167 31 K HA -0.014 4.306 4.320 0.000 0.000 0.203 31 K C 1.475 178.022 176.600 -0.088 0.000 1.052 31 K CA 1.737 57.977 56.287 -0.078 0.000 0.956 31 K CB 0.445 32.906 32.500 -0.064 0.000 0.735 31 K HN 0.375 nan 8.250 nan 0.000 0.451 32 T N -2.869 111.617 114.554 -0.112 0.000 2.958 32 T HA 0.303 4.653 4.350 0.000 0.000 0.256 32 T C 0.374 174.974 174.700 -0.167 0.000 0.983 32 T CA -0.414 61.615 62.100 -0.117 0.000 0.924 32 T CB 0.265 69.072 68.868 -0.101 0.000 1.136 32 T HN -0.140 nan 8.240 nan 0.000 0.506 33 L N 1.622 122.708 121.223 -0.230 0.000 2.334 33 L HA 0.663 5.003 4.340 0.000 0.000 0.276 33 L C -0.077 176.621 176.870 -0.286 0.000 1.014 33 L CA -1.177 53.450 54.840 -0.356 0.000 0.815 33 L CB 2.024 43.712 42.059 -0.618 0.000 1.268 33 L HN -0.019 nan 8.230 nan 0.000 0.428 34 R N 1.257 121.596 120.500 -0.267 0.000 2.732 34 R HA 0.475 4.815 4.340 0.000 0.000 0.278 34 R C -0.640 175.551 176.300 -0.182 0.000 0.976 34 R CA -0.963 54.951 56.100 -0.310 0.000 0.963 34 R CB 1.188 31.213 30.300 -0.457 0.000 1.150 34 R HN 0.647 nan 8.270 nan 0.000 0.478 35 H N 0.031 119.150 119.070 0.081 0.000 2.839 35 H HA -0.147 4.409 4.556 0.000 0.000 0.298 35 H C -0.529 174.935 175.328 0.227 0.000 1.224 35 H CA 0.253 56.394 56.048 0.156 0.000 1.144 35 H CB -1.853 28.019 29.762 0.184 0.000 1.372 35 H HN 0.447 nan 8.280 nan 0.000 0.408 36 L N 1.097 122.440 121.223 0.201 0.000 2.513 36 L HA -0.005 4.335 4.340 0.000 0.000 0.272 36 L C 1.299 178.314 176.870 0.241 0.000 1.187 36 L CA 0.560 55.518 54.840 0.197 0.000 0.895 36 L CB 0.437 42.534 42.059 0.064 0.000 1.147 36 L HN 0.117 nan 8.230 nan 0.000 0.483 37 D N 1.637 122.213 120.400 0.294 0.000 2.856 37 D HA 0.106 4.746 4.640 0.000 0.000 0.283 37 D C -0.182 176.371 176.300 0.422 0.000 1.051 37 D CA 0.545 54.771 54.000 0.377 0.000 0.965 37 D CB 0.500 41.621 40.800 0.535 0.000 1.201 37 D HN 0.557 nan 8.370 nan 0.000 0.474 38 W N 0.825 122.201 121.300 0.127 0.000 3.042 38 W HA 0.588 5.248 4.660 -0.000 0.000 0.342 38 W C -1.847 174.785 176.519 0.188 0.000 1.240 38 W CA -1.355 56.037 57.345 0.079 0.000 1.166 38 W CB 0.502 29.924 29.460 -0.063 0.000 1.469 38 W HN -0.152 nan 8.180 nan 0.000 0.579 39 F N -0.152 119.819 119.950 0.036 0.000 2.613 39 F HA 0.788 5.315 4.527 0.000 0.000 0.310 39 F C -1.236 174.627 175.800 0.105 0.000 1.085 39 F CA -1.527 56.417 58.000 -0.093 0.000 0.945 39 F CB 1.992 40.963 39.000 -0.049 0.000 1.298 39 F HN 0.476 nan 8.300 nan 0.000 0.455 40 E N 1.854 122.166 120.200 0.186 0.000 2.234 40 E HA 0.531 4.881 4.350 0.000 0.000 0.266 40 E C -1.450 175.269 176.600 0.198 0.000 0.877 40 E CA -1.246 55.242 56.400 0.146 0.000 0.758 40 E CB 2.973 32.765 29.700 0.154 0.000 1.170 40 E HN 0.546 nan 8.360 nan 0.000 0.415 41 V N 4.319 124.344 119.914 0.185 0.000 2.488 41 V HA 0.056 4.176 4.120 0.000 0.000 0.277 41 V C 0.798 176.951 176.094 0.097 0.000 1.046 41 V CA -0.016 62.378 62.300 0.157 0.000 0.986 41 V CB 1.035 32.951 31.823 0.154 0.000 0.989 41 V HN 0.651 nan 8.190 nan 0.000 0.475 42 K N 2.883 123.332 120.400 0.080 0.000 2.262 42 K HA 0.302 4.622 4.320 0.000 0.000 0.200 42 K C 0.305 176.936 176.600 0.050 0.000 1.058 42 K CA 0.648 56.971 56.287 0.060 0.000 0.974 42 K CB 0.596 33.128 32.500 0.053 0.000 0.910 42 K HN 0.783 nan 8.250 nan 0.000 0.484 43 E N 0.201 120.432 120.200 0.051 0.000 2.356 43 E HA 0.470 4.820 4.350 0.000 0.000 0.275 43 E C -0.887 175.744 176.600 0.052 0.000 0.904 43 E CA -0.492 55.935 56.400 0.045 0.000 0.757 43 E CB 2.655 32.378 29.700 0.037 0.000 1.232 43 E HN -0.099 nan 8.360 nan 0.000 0.442 44 I N 1.612 122.214 120.570 0.054 0.000 2.418 44 I HA 0.705 4.875 4.170 0.000 0.000 0.287 44 I C -0.366 175.789 176.117 0.063 0.000 1.008 44 I CA -0.504 60.837 61.300 0.068 0.000 1.104 44 I CB 1.585 39.631 38.000 0.078 0.000 1.264 44 I HN 0.650 nan 8.210 nan 0.000 0.438 45 A N 4.302 127.160 122.820 0.063 0.000 2.525 45 A HA 1.055 5.375 4.320 0.000 0.000 0.291 45 A C -0.485 177.118 177.584 0.032 0.000 1.268 45 A CA -0.474 51.588 52.037 0.041 0.000 0.712 45 A CB 1.830 20.844 19.000 0.023 0.000 1.320 45 A HN 0.843 nan 8.150 nan 0.000 0.456 46 G N -1.685 107.107 108.800 -0.013 0.000 2.451 46 G HA2 0.632 4.592 3.960 0.000 0.000 0.292 46 G HA3 0.632 4.592 3.960 0.000 0.000 0.292 46 G C -0.665 174.189 174.900 -0.076 0.000 1.427 46 G CA 0.380 45.440 45.100 -0.066 0.000 0.792 46 G HN 1.614 nan 8.290 nan 0.000 0.498 47 T N -1.816 112.678 114.554 -0.101 0.000 2.945 47 T HA 0.790 5.140 4.350 0.000 0.000 0.286 47 T C -0.249 174.388 174.700 -0.104 0.000 1.025 47 T CA -0.694 61.358 62.100 -0.080 0.000 1.039 47 T CB 1.681 70.514 68.868 -0.059 0.000 1.068 47 T HN 0.552 nan 8.240 nan 0.000 0.497 48 I N 1.158 121.684 120.570 -0.074 0.000 2.465 48 I HA 0.650 4.820 4.170 0.000 0.000 0.291 48 I C 0.719 176.803 176.117 -0.054 0.000 1.014 48 I CA -0.792 60.465 61.300 -0.072 0.000 1.093 48 I CB 1.902 39.869 38.000 -0.054 0.000 1.267 48 I HN 0.981 nan 8.210 nan 0.000 0.431 49 G N 3.296 112.063 108.800 -0.054 0.000 3.251 49 G HA2 0.319 4.279 3.960 0.000 0.000 0.248 49 G HA3 0.319 4.279 3.960 0.000 0.000 0.248 49 G C 0.260 175.142 174.900 -0.031 0.000 1.320 49 G CA -0.154 44.923 45.100 -0.038 0.000 0.982 49 G HN 0.474 nan 8.290 nan 0.000 0.575 50 E N -0.209 119.977 120.200 -0.023 0.000 2.347 50 E HA -0.010 4.341 4.350 0.000 0.000 0.196 50 E C 2.020 178.610 176.600 -0.016 0.000 1.008 50 E CA 0.897 57.287 56.400 -0.017 0.000 0.852 50 E CB 0.108 29.800 29.700 -0.013 0.000 0.783 50 E HN 0.394 nan 8.360 nan 0.000 0.505 51 A N 0.070 122.879 122.820 -0.018 0.000 2.423 51 A HA 0.519 4.839 4.320 0.000 0.000 0.246 51 A C 1.118 178.690 177.584 -0.020 0.000 1.278 51 A CA 0.720 52.748 52.037 -0.014 0.000 0.903 51 A CB 0.004 18.999 19.000 -0.009 0.000 0.997 51 A HN 0.231 nan 8.150 nan 0.000 0.510 52 G N -1.042 107.739 108.800 -0.031 0.000 2.601 52 G HA2 -0.120 3.840 3.960 0.000 0.000 0.224 52 G HA3 -0.120 3.840 3.960 0.000 0.000 0.224 52 G C -0.086 174.763 174.900 -0.084 0.000 1.171 52 G CA -0.375 44.698 45.100 -0.044 0.000 1.009 52 G HN 0.786 nan 8.290 nan 0.000 0.589 53 V N 2.431 122.268 119.914 -0.130 0.000 2.509 53 V HA 0.217 4.337 4.120 0.000 0.000 0.297 53 V C 1.779 177.749 176.094 -0.206 0.000 1.014 53 V CA 2.014 64.156 62.300 -0.264 0.000 1.127 53 V CB 1.053 32.549 31.823 -0.545 0.000 0.925 53 V HN 0.911 nan 8.190 nan 0.000 0.480 54 K N 4.064 124.356 120.400 -0.180 0.000 2.078 54 K HA 0.140 4.460 4.320 0.000 0.000 0.203 54 K C 0.728 177.253 176.600 -0.124 0.000 1.043 54 K CA 0.758 56.976 56.287 -0.115 0.000 0.960 54 K CB 0.345 32.797 32.500 -0.079 0.000 0.761 54 K HN 0.752 nan 8.250 nan 0.000 0.448 55 E N -0.138 119.959 120.200 -0.172 0.000 2.260 55 E HA 0.164 4.514 4.350 0.000 0.000 0.266 55 E C -1.641 174.856 176.600 -0.173 0.000 0.887 55 E CA -0.715 55.620 56.400 -0.108 0.000 0.777 55 E CB 1.034 30.706 29.700 -0.046 0.000 1.205 55 E HN 0.073 nan 8.360 nan 0.000 0.414 56 Y N 1.889 122.186 120.300 -0.005 0.000 2.359 56 Y HA 0.158 4.708 4.550 -0.000 0.000 0.330 56 Y C 0.382 176.278 175.900 -0.006 0.000 1.143 56 Y CA 0.131 58.229 58.100 -0.004 0.000 1.318 56 Y CB 0.878 39.335 38.460 -0.004 0.000 1.234 56 Y HN 0.306 nan 8.280 nan 0.000 0.522 57 Q N 2.420 122.301 119.800 0.135 0.000 2.309 57 Q HA 0.560 4.900 4.340 0.000 0.000 0.270 57 Q C -1.527 174.516 176.000 0.072 0.000 1.023 57 Q CA -0.797 55.051 55.803 0.076 0.000 0.758 57 Q CB 2.448 31.209 28.738 0.038 0.000 1.247 57 Q HN 0.411 nan 8.270 nan 0.000 0.455 58 V N 3.061 123.006 119.914 0.052 0.000 2.357 58 V HA 0.293 4.413 4.120 0.000 0.000 0.284 58 V C -0.098 176.013 176.094 0.029 0.000 1.018 58 V CA -0.821 61.504 62.300 0.043 0.000 0.841 58 V CB 1.615 33.456 31.823 0.029 0.000 0.991 58 V HN 0.534 nan 8.190 nan 0.000 0.437 59 V N 7.193 127.129 119.914 0.037 0.000 2.455 59 V HA 0.417 4.537 4.120 0.000 0.000 0.273 59 V C -0.097 176.025 176.094 0.047 0.000 1.045 59 V CA -0.169 62.151 62.300 0.033 0.000 0.976 59 V CB 0.800 32.643 31.823 0.034 0.000 0.993 59 V HN 0.748 nan 8.190 nan 0.000 0.475 60 L N 2.961 124.208 121.223 0.040 0.000 2.393 60 L HA 0.779 5.119 4.340 0.000 0.000 0.260 60 L C -0.491 176.408 176.870 0.049 0.000 1.002 60 L CA -0.783 54.099 54.840 0.070 0.000 0.818 60 L CB 1.776 43.891 42.059 0.092 0.000 1.369 60 L HN 0.409 nan 8.230 nan 0.000 0.412 61 E N 1.384 121.619 120.200 0.059 0.000 2.197 61 E HA 0.549 4.899 4.350 0.000 0.000 0.281 61 E C -1.115 175.453 176.600 -0.053 0.000 0.995 61 E CA -0.733 55.671 56.400 0.007 0.000 0.808 61 E CB 2.679 32.387 29.700 0.013 0.000 1.093 61 E HN 0.483 nan 8.360 nan 0.000 0.394 62 V N 2.004 121.866 119.914 -0.087 0.000 2.417 62 V HA 0.467 4.587 4.120 0.000 0.000 0.291 62 V C 0.450 176.376 176.094 -0.280 0.000 1.024 62 V CA -0.714 61.496 62.300 -0.150 0.000 0.861 62 V CB 1.747 33.547 31.823 -0.038 0.000 0.985 62 V HN 0.750 nan 8.190 nan 0.000 0.436 63 G N 4.310 112.639 108.800 -0.785 0.000 2.379 63 G HA2 0.768 4.728 3.960 0.000 0.000 0.327 63 G HA3 0.768 4.728 3.960 0.000 0.000 0.327 63 G C -1.102 173.611 174.900 -0.313 0.000 1.145 63 G CA -0.399 44.047 45.100 -1.089 0.000 0.905 63 G HN 0.739 nan 8.290 nan 0.000 0.466 64 F N 0.091 119.993 119.950 -0.079 0.000 2.631 64 F HA 0.698 5.225 4.527 0.000 0.000 0.308 64 F C -0.392 175.599 175.800 0.319 0.000 1.097 64 F CA -1.685 56.415 58.000 0.167 0.000 0.952 64 F CB 1.702 40.752 39.000 0.083 0.000 1.307 64 F HN 0.536 nan 8.300 nan 0.000 0.450 65 R N 3.252 124.009 120.500 0.429 0.000 2.340 65 R HA 0.504 4.844 4.340 0.000 0.000 0.300 65 R C -1.080 175.249 176.300 0.048 0.000 1.069 65 R CA -0.484 55.634 56.100 0.030 0.000 0.984 65 R CB 0.643 30.901 30.300 -0.070 0.000 1.003 65 R HN 0.919 nan 8.270 nan 0.000 0.459 66 L N 4.179 125.324 121.223 -0.132 0.000 2.380 66 L HA 0.153 4.493 4.340 0.000 0.000 0.273 66 L C 0.691 177.550 176.870 -0.019 0.000 1.138 66 L CA 0.081 54.910 54.840 -0.019 0.000 0.832 66 L CB 1.118 43.127 42.059 -0.083 0.000 1.124 66 L HN 0.697 nan 8.230 nan 0.000 0.454 67 E N 1.823 122.066 120.200 0.072 0.000 2.622 67 E HA 0.142 4.492 4.350 0.000 0.000 0.255 67 E C -0.410 176.196 176.600 0.011 0.000 1.313 67 E CA -0.837 55.587 56.400 0.040 0.000 1.011 67 E CB 0.713 30.483 29.700 0.117 0.000 1.173 67 E HN 0.435 nan 8.360 nan 0.000 0.601 68 E N 0.000 120.204 120.200 0.007 0.000 2.725 68 E HA 0.000 4.350 4.350 0.000 0.000 0.291 68 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 68 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440