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 1wap_1_Q DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.426 176.300 0.211 0.000 2.045 8 D CA 0.000 54.065 54.000 0.108 0.000 0.868 8 D CB 0.000 40.894 40.800 0.156 0.000 0.688 9 F N 0.227 120.222 119.950 0.076 0.000 2.643 9 F HA 0.837 5.364 4.527 0.000 0.000 0.314 9 F C -1.090 174.677 175.800 -0.056 0.000 1.096 9 F CA -1.495 56.484 58.000 -0.035 0.000 0.953 9 F CB 1.374 40.347 39.000 -0.045 0.000 1.345 9 F HN -0.026 nan 8.300 nan 0.000 0.468 10 V N 0.043 120.064 119.914 0.178 0.000 2.680 10 V HA 0.869 4.990 4.120 0.001 0.000 0.309 10 V C -1.250 174.945 176.094 0.169 0.000 1.052 10 V CA -1.022 61.340 62.300 0.102 0.000 0.908 10 V CB 1.235 33.045 31.823 -0.021 0.000 1.001 10 V HN 0.867 nan 8.190 nan 0.000 0.431 11 V N 5.536 125.537 119.914 0.145 0.000 2.394 11 V HA 0.568 4.689 4.120 0.001 0.000 0.282 11 V C -0.108 176.005 176.094 0.031 0.000 1.031 11 V CA -0.234 62.118 62.300 0.087 0.000 0.881 11 V CB 1.254 33.138 31.823 0.102 0.000 0.982 11 V HN 0.816 nan 8.190 nan 0.000 0.451 12 I N 4.906 125.479 120.570 0.006 0.000 2.466 12 I HA 0.488 4.659 4.170 0.001 0.000 0.289 12 I C -0.269 175.842 176.117 -0.010 0.000 1.026 12 I CA -0.497 60.800 61.300 -0.006 0.000 1.078 12 I CB 1.847 39.835 38.000 -0.020 0.000 1.249 12 I HN 0.488 nan 8.210 nan 0.000 0.429 13 K N 5.484 125.879 120.400 -0.007 0.000 2.274 13 K HA 0.744 5.064 4.320 0.001 0.000 0.262 13 K C -0.689 175.905 176.600 -0.010 0.000 0.961 13 K CA -0.556 55.726 56.287 -0.009 0.000 0.833 13 K CB 1.746 34.243 32.500 -0.005 0.000 1.102 13 K HN 0.731 nan 8.250 nan 0.000 0.436 14 A N 3.818 126.630 122.820 -0.013 0.000 2.404 14 A HA 0.212 4.532 4.320 0.001 0.000 0.273 14 A C 0.690 178.268 177.584 -0.010 0.000 1.144 14 A CA -0.465 51.564 52.037 -0.014 0.000 0.806 14 A CB 0.701 19.691 19.000 -0.017 0.000 1.080 14 A HN 0.615 nan 8.150 nan 0.000 0.509 15 V N 2.409 122.317 119.914 -0.009 0.000 3.354 15 V HA 0.070 4.190 4.120 0.001 0.000 0.258 15 V C 0.960 177.049 176.094 -0.007 0.000 1.159 15 V CA 1.711 64.007 62.300 -0.007 0.000 1.125 15 V CB -0.988 30.832 31.823 -0.005 0.000 0.774 15 V HN 1.005 nan 8.190 nan 0.000 0.464 16 E N -1.157 119.037 120.200 -0.009 0.000 2.459 16 E HA 0.305 4.656 4.350 0.001 0.000 0.275 16 E C -1.575 175.018 176.600 -0.011 0.000 0.987 16 E CA -0.892 55.502 56.400 -0.009 0.000 0.828 16 E CB 1.333 31.028 29.700 -0.008 0.000 1.428 16 E HN 0.003 nan 8.360 nan 0.000 0.457 17 D N -0.300 120.094 120.400 -0.011 0.000 2.368 17 D HA 0.285 4.926 4.640 0.001 0.000 0.240 17 D C 0.801 177.092 176.300 -0.016 0.000 1.169 17 D CA 1.612 55.605 54.000 -0.013 0.000 0.906 17 D CB 0.789 41.582 40.800 -0.011 0.000 1.187 17 D HN 0.807 nan 8.370 nan 0.000 0.435 18 G N 0.332 109.121 108.800 -0.019 0.000 2.225 18 G HA2 -0.262 3.698 3.960 0.001 0.000 0.267 18 G HA3 -0.262 3.698 3.960 0.001 0.000 0.267 18 G C 0.399 175.281 174.900 -0.030 0.000 1.024 18 G CA 0.269 45.354 45.100 -0.024 0.000 0.784 18 G HN 0.450 nan 8.290 nan 0.000 0.507 19 V N -0.091 119.805 119.914 -0.031 0.000 2.788 19 V HA 0.152 4.272 4.120 0.001 0.000 0.307 19 V C 0.766 176.827 176.094 -0.055 0.000 1.069 19 V CA 0.484 62.761 62.300 -0.039 0.000 1.173 19 V CB 0.808 32.611 31.823 -0.033 0.000 0.925 19 V HN 0.495 nan 8.190 nan 0.000 0.492 20 N N 2.422 121.079 118.700 -0.072 0.000 2.392 20 N HA 0.548 5.289 4.740 0.001 0.000 0.283 20 N C -1.068 174.369 175.510 -0.122 0.000 1.003 20 N CA -0.456 52.531 53.050 -0.106 0.000 0.892 20 N CB 2.017 40.428 38.487 -0.126 0.000 1.193 20 N HN 0.427 nan 8.380 nan 0.000 0.487 21 V N 3.660 123.499 119.914 -0.125 0.000 2.328 21 V HA 0.443 4.563 4.120 0.001 0.000 0.278 21 V C -0.147 175.842 176.094 -0.174 0.000 1.021 21 V CA -0.566 61.659 62.300 -0.126 0.000 0.838 21 V CB 0.328 32.104 31.823 -0.077 0.000 0.999 21 V HN 0.572 nan 8.190 nan 0.000 0.447 22 I N 3.876 124.296 120.570 -0.250 0.000 2.404 22 I HA 0.620 4.791 4.170 0.001 0.000 0.293 22 I C 0.845 176.776 176.117 -0.309 0.000 0.992 22 I CA -0.300 60.773 61.300 -0.379 0.000 1.149 22 I CB 1.866 39.441 38.000 -0.709 0.000 1.315 22 I HN 0.665 nan 8.210 nan 0.000 0.446 23 G N 6.505 115.106 108.800 -0.332 0.000 2.332 23 G HA2 0.622 4.583 3.960 0.001 0.000 0.310 23 G HA3 0.622 4.583 3.960 0.001 0.000 0.310 23 G C -0.909 173.808 174.900 -0.304 0.000 1.123 23 G CA -0.373 44.539 45.100 -0.312 0.000 0.873 23 G HN 0.264 nan 8.290 nan 0.000 0.460 24 L N 1.751 122.987 121.223 0.022 0.000 2.325 24 L HA 0.418 4.758 4.340 0.001 0.000 0.279 24 L C 1.244 178.300 176.870 0.310 0.000 1.054 24 L CA -0.508 54.453 54.840 0.202 0.000 0.804 24 L CB 1.724 43.920 42.059 0.228 0.000 1.200 24 L HN 0.664 nan 8.230 nan 0.000 0.436 25 T N 0.197 114.957 114.554 0.342 0.000 2.888 25 T HA 0.229 4.579 4.350 0.001 0.000 0.301 25 T C 0.326 175.150 174.700 0.206 0.000 1.001 25 T CA -0.651 61.645 62.100 0.326 0.000 1.147 25 T CB 0.326 69.341 68.868 0.245 0.000 0.931 25 T HN 0.542 nan 8.240 nan 0.000 0.541 26 R N 1.853 122.457 120.500 0.172 0.000 2.442 26 R HA 0.509 4.850 4.340 0.001 0.000 0.291 26 R C 0.770 177.112 176.300 0.070 0.000 1.069 26 R CA 0.965 57.126 56.100 0.101 0.000 1.022 26 R CB -0.372 29.961 30.300 0.055 0.000 0.976 26 R HN 1.159 nan 8.270 nan 0.000 0.443 27 G N 1.067 109.899 108.800 0.053 0.000 2.293 27 G HA2 -0.233 3.727 3.960 0.001 0.000 0.282 27 G HA3 -0.233 3.727 3.960 0.001 0.000 0.282 27 G C 0.485 175.408 174.900 0.037 0.000 1.299 27 G CA -0.135 44.988 45.100 0.038 0.000 1.018 27 G HN 0.567 nan 8.290 nan 0.000 0.478 28 T N -1.836 112.736 114.554 0.031 0.000 2.746 28 T HA 0.064 4.415 4.350 0.001 0.000 0.267 28 T C 0.615 175.333 174.700 0.030 0.000 1.039 28 T CA 2.190 64.305 62.100 0.026 0.000 1.142 28 T CB -0.278 68.601 68.868 0.019 0.000 0.866 28 T HN 0.480 nan 8.240 nan 0.000 0.444 29 D N 1.553 121.976 120.400 0.038 0.000 2.225 29 D HA 0.472 5.112 4.640 0.001 0.000 0.249 29 D C -0.676 175.659 176.300 0.058 0.000 1.052 29 D CA -0.075 53.949 54.000 0.040 0.000 0.909 29 D CB 1.516 42.339 40.800 0.038 0.000 1.186 29 D HN 0.188 nan 8.370 nan 0.000 0.431 30 T N 2.271 116.856 114.554 0.051 0.000 2.833 30 T HA 0.481 4.831 4.350 0.001 0.000 0.297 30 T C -0.004 174.725 174.700 0.048 0.000 1.015 30 T CA -0.752 61.393 62.100 0.074 0.000 0.963 30 T CB 0.948 69.859 68.868 0.071 0.000 0.955 30 T HN 0.107 nan 8.240 nan 0.000 0.449 31 K N 1.535 121.987 120.400 0.086 0.000 2.512 31 K HA 0.612 4.932 4.320 0.001 0.000 0.263 31 K C -1.154 175.568 176.600 0.204 0.000 0.966 31 K CA -0.990 55.319 56.287 0.035 0.000 0.851 31 K CB 1.702 34.240 32.500 0.063 0.000 1.395 31 K HN 0.263 nan 8.250 nan 0.000 0.440 32 F N 2.328 122.291 119.950 0.022 0.000 2.456 32 F HA 0.139 4.666 4.527 0.000 0.000 0.358 32 F C 1.508 177.313 175.800 0.009 0.000 1.095 32 F CA -0.479 57.501 58.000 -0.034 0.000 1.216 32 F CB 0.252 39.219 39.000 -0.055 0.000 1.125 32 F HN 0.688 nan 8.300 nan 0.000 0.549 33 H N -1.038 118.182 119.070 0.250 0.000 2.885 33 H HA 0.288 4.844 4.556 0.001 0.000 0.260 33 H C -0.404 175.047 175.328 0.204 0.000 0.985 33 H CA 0.106 56.261 56.048 0.177 0.000 1.210 33 H CB 0.171 30.015 29.762 0.137 0.000 1.466 33 H HN 0.592 nan 8.280 nan 0.000 0.493 34 H N -0.422 118.550 119.070 -0.164 0.000 3.140 34 H HA 0.451 5.008 4.556 0.001 0.000 0.336 34 H C -1.725 173.510 175.328 -0.156 0.000 1.142 34 H CA -0.641 55.366 56.048 -0.068 0.000 1.308 34 H CB 1.822 31.609 29.762 0.042 0.000 1.970 34 H HN 0.163 nan 8.280 nan 0.000 0.521 35 S N 3.481 118.763 115.700 -0.695 0.000 2.640 35 S HA 0.298 4.768 4.470 0.001 0.000 0.320 35 S C -0.921 173.295 174.600 -0.640 0.000 1.097 35 S CA -0.699 57.189 58.200 -0.520 0.000 1.092 35 S CB 0.673 63.691 63.200 -0.303 0.000 0.988 35 S HN 0.626 nan 8.310 nan 0.000 0.470 36 E N 3.690 123.675 120.200 -0.359 0.000 2.194 36 E HA 0.243 4.594 4.350 0.001 0.000 0.284 36 E C -0.365 176.178 176.600 -0.095 0.000 1.035 36 E CA -0.254 56.077 56.400 -0.115 0.000 0.836 36 E CB 0.644 30.401 29.700 0.096 0.000 1.070 36 E HN 0.529 nan 8.360 nan 0.000 0.401 37 K N 5.168 125.525 120.400 -0.071 0.000 2.234 37 K HA 0.278 4.598 4.320 0.001 0.000 0.282 37 K C -0.896 175.685 176.600 -0.032 0.000 1.039 37 K CA -0.465 55.789 56.287 -0.056 0.000 0.928 37 K CB 0.526 32.999 32.500 -0.046 0.000 1.039 37 K HN 0.589 nan 8.250 nan 0.000 0.470 38 L N 4.404 125.607 121.223 -0.032 0.000 2.349 38 L HA 0.306 4.647 4.340 0.001 0.000 0.278 38 L C -0.587 176.270 176.870 -0.021 0.000 0.996 38 L CA -0.835 53.990 54.840 -0.024 0.000 0.825 38 L CB 1.795 43.838 42.059 -0.027 0.000 1.243 38 L HN 0.734 nan 8.230 nan 0.000 0.412 39 D N 3.008 123.398 120.400 -0.017 0.000 2.340 39 D HA 0.126 4.766 4.640 0.001 0.000 0.251 39 D C -0.028 176.264 176.300 -0.013 0.000 1.080 39 D CA -0.425 53.566 54.000 -0.014 0.000 0.971 39 D CB 1.444 42.237 40.800 -0.012 0.000 1.137 39 D HN 0.282 nan 8.370 nan 0.000 0.475 40 K N 0.042 120.436 120.400 -0.011 0.000 2.530 40 K HA 0.060 4.380 4.320 0.001 0.000 0.280 40 K C 0.935 177.529 176.600 -0.009 0.000 1.004 40 K CA 1.009 57.290 56.287 -0.010 0.000 1.071 40 K CB -0.072 32.423 32.500 -0.008 0.000 0.876 40 K HN 0.635 nan 8.250 nan 0.000 0.487 41 G N 2.777 111.571 108.800 -0.009 0.000 2.225 41 G HA2 -0.275 3.685 3.960 0.001 0.000 0.254 41 G HA3 -0.275 3.685 3.960 0.001 0.000 0.254 41 G C -0.192 174.701 174.900 -0.011 0.000 0.988 41 G CA 0.384 45.479 45.100 -0.009 0.000 0.625 41 G HN 0.698 nan 8.290 nan 0.000 0.527 42 E N -0.263 119.930 120.200 -0.012 0.000 2.349 42 E HA 0.544 4.895 4.350 0.001 0.000 0.265 42 E C -0.264 176.327 176.600 -0.016 0.000 1.064 42 E CA -0.415 55.977 56.400 -0.014 0.000 0.886 42 E CB 2.095 31.786 29.700 -0.015 0.000 1.036 42 E HN 0.135 nan 8.360 nan 0.000 0.413 43 V N 3.130 123.032 119.914 -0.019 0.000 2.656 43 V HA 0.445 4.565 4.120 0.001 0.000 0.307 43 V C -0.376 175.700 176.094 -0.029 0.000 1.051 43 V CA -0.739 61.548 62.300 -0.022 0.000 0.893 43 V CB 1.813 33.623 31.823 -0.022 0.000 0.999 43 V HN 0.564 nan 8.190 nan 0.000 0.426 44 I N 4.564 125.116 120.570 -0.031 0.000 2.509 44 I HA 0.616 4.786 4.170 0.001 0.000 0.293 44 I C -1.429 174.659 176.117 -0.049 0.000 1.020 44 I CA -0.800 60.476 61.300 -0.040 0.000 1.088 44 I CB 1.829 39.810 38.000 -0.032 0.000 1.267 44 I HN 0.540 nan 8.210 nan 0.000 0.430 45 I N 7.818 128.340 120.570 -0.080 0.000 2.354 45 I HA 0.594 4.764 4.170 0.001 0.000 0.286 45 I C -0.125 175.930 176.117 -0.102 0.000 1.007 45 I CA -0.008 61.224 61.300 -0.114 0.000 1.167 45 I CB 1.554 39.401 38.000 -0.254 0.000 1.320 45 I HN 0.531 nan 8.210 nan 0.000 0.458 46 A N 5.981 128.770 122.820 -0.051 0.000 2.355 46 A HA 0.767 5.087 4.320 0.001 0.000 0.317 46 A C -0.567 176.976 177.584 -0.069 0.000 1.094 46 A CA -0.635 51.359 52.037 -0.072 0.000 0.764 46 A CB 1.080 20.022 19.000 -0.096 0.000 1.230 46 A HN 0.649 nan 8.150 nan 0.000 0.448 47 Q N 0.478 120.247 119.800 -0.052 0.000 2.221 47 Q HA 0.513 4.854 4.340 0.001 0.000 0.242 47 Q C -1.252 174.653 176.000 -0.160 0.000 0.940 47 Q CA -0.357 55.440 55.803 -0.011 0.000 0.896 47 Q CB 1.264 30.049 28.738 0.078 0.000 1.226 47 Q HN 0.658 nan 8.270 nan 0.000 0.463 48 F N 0.743 120.746 119.950 0.087 0.000 2.389 48 F HA 0.279 4.806 4.527 0.000 0.000 0.337 48 F C 0.994 176.831 175.800 0.061 0.000 1.112 48 F CA 0.120 58.162 58.000 0.069 0.000 1.192 48 F CB 1.188 40.217 39.000 0.048 0.000 1.185 48 F HN 0.524 nan 8.300 nan 0.000 0.552 49 T N -2.159 112.540 114.554 0.243 0.000 2.681 49 T HA 0.241 4.592 4.350 0.001 0.000 0.296 49 T C 0.689 175.430 174.700 0.069 0.000 1.157 49 T CA -0.720 61.458 62.100 0.131 0.000 1.025 49 T CB 1.294 70.230 68.868 0.114 0.000 1.441 49 T HN 0.637 nan 8.240 nan 0.000 0.504 50 E N -0.308 119.876 120.200 -0.025 0.000 2.160 50 E HA -0.229 4.121 4.350 0.001 0.000 0.195 50 E C 1.264 177.647 176.600 -0.362 0.000 0.991 50 E CA 1.658 57.936 56.400 -0.204 0.000 0.810 50 E CB -0.170 29.342 29.700 -0.312 0.000 0.742 50 E HN 0.758 nan 8.360 nan 0.000 0.466 51 H N -1.633 117.444 119.070 0.011 0.000 2.654 51 H HA 0.204 4.761 4.556 0.001 0.000 0.264 51 H C -0.308 175.061 175.328 0.069 0.000 0.954 51 H CA 0.618 56.645 56.048 -0.035 0.000 1.199 51 H CB 1.071 30.712 29.762 -0.201 0.000 1.446 51 H HN -0.114 nan 8.280 nan 0.000 0.516 52 T N 0.068 114.766 114.554 0.239 0.000 2.815 52 T HA 0.218 4.568 4.350 0.001 0.000 0.289 52 T C 0.463 175.377 174.700 0.356 0.000 1.000 52 T CA -0.484 61.821 62.100 0.342 0.000 0.958 52 T CB 1.364 70.426 68.868 0.323 0.000 0.944 52 T HN 0.275 nan 8.240 nan 0.000 0.442 53 S N 0.880 116.776 115.700 0.327 0.000 2.603 53 S HA 0.651 5.121 4.470 0.001 0.000 0.232 53 S C 0.436 175.218 174.600 0.302 0.000 1.016 53 S CA -0.443 57.929 58.200 0.286 0.000 0.976 53 S CB 0.527 63.795 63.200 0.114 0.000 0.921 53 S HN 0.863 nan 8.310 nan 0.000 0.516 54 A N 0.971 124.021 122.820 0.383 0.000 2.547 54 A HA 0.798 5.118 4.320 0.001 0.000 0.297 54 A C -1.387 176.356 177.584 0.264 0.000 1.056 54 A CA -0.713 51.541 52.037 0.361 0.000 0.688 54 A CB 1.087 20.207 19.000 0.200 0.000 1.282 54 A HN 0.373 nan 8.150 nan 0.000 0.400 55 I N 1.242 121.934 120.570 0.204 0.000 2.533 55 I HA 0.455 4.626 4.170 0.001 0.000 0.290 55 I C -0.253 175.860 176.117 -0.006 0.000 1.056 55 I CA -0.474 60.834 61.300 0.012 0.000 1.057 55 I CB 2.327 40.265 38.000 -0.104 0.000 1.240 55 I HN 0.687 nan 8.210 nan 0.000 0.423 56 K N 5.323 125.665 120.400 -0.097 0.000 2.270 56 K HA 0.755 5.075 4.320 0.001 0.000 0.255 56 K C -1.590 174.932 176.600 -0.129 0.000 0.936 56 K CA -0.570 55.656 56.287 -0.103 0.000 0.809 56 K CB 2.125 34.524 32.500 -0.167 0.000 1.131 56 K HN 0.388 nan 8.250 nan 0.000 0.427 57 V N 4.278 124.145 119.914 -0.079 0.000 2.448 57 V HA 0.484 4.604 4.120 0.001 0.000 0.295 57 V C -0.528 175.530 176.094 -0.060 0.000 1.025 57 V CA -0.857 61.400 62.300 -0.073 0.000 0.859 57 V CB 1.467 33.263 31.823 -0.044 0.000 0.988 57 V HN 0.758 nan 8.190 nan 0.000 0.431 58 R N 3.018 123.477 120.500 -0.068 0.000 2.480 58 R HA 0.730 5.070 4.340 0.001 0.000 0.306 58 R C -0.023 176.254 176.300 -0.038 0.000 0.958 58 R CA 0.512 56.584 56.100 -0.047 0.000 0.861 58 R CB 1.752 32.018 30.300 -0.056 0.000 1.171 58 R HN 1.207 nan 8.270 nan 0.000 0.445 59 G N 2.176 110.962 108.800 -0.023 0.000 2.479 59 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 59 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 59 G C -1.351 173.540 174.900 -0.015 0.000 1.295 59 G CA -0.820 44.269 45.100 -0.019 0.000 0.922 59 G HN 0.647 nan 8.290 nan 0.000 0.582 60 E N 0.107 120.300 120.200 -0.012 0.000 2.180 60 E HA 0.566 4.916 4.350 0.001 0.000 0.283 60 E C 0.273 176.867 176.600 -0.010 0.000 1.061 60 E CA 0.262 56.656 56.400 -0.009 0.000 0.861 60 E CB 0.501 30.197 29.700 -0.006 0.000 1.056 60 E HN 1.488 nan 8.360 nan 0.000 0.407 61 A N 4.178 126.993 122.820 -0.008 0.000 2.604 61 A HA 0.448 4.769 4.320 0.001 0.000 0.295 61 A C -1.896 175.685 177.584 -0.004 0.000 1.067 61 A CA -0.809 51.223 52.037 -0.009 0.000 0.683 61 A CB 1.251 20.243 19.000 -0.015 0.000 1.281 61 A HN 0.543 nan 8.150 nan 0.000 0.407 62 L N 1.732 122.954 121.223 -0.002 0.000 2.295 62 L HA 0.799 5.140 4.340 0.001 0.000 0.285 62 L C -1.032 175.840 176.870 0.004 0.000 1.035 62 L CA -0.205 54.637 54.840 0.003 0.000 0.806 62 L CB 0.696 42.758 42.059 0.004 0.000 1.214 62 L HN 0.531 nan 8.230 nan 0.000 0.426 63 I N 4.613 125.188 120.570 0.007 0.000 2.433 63 I HA 0.435 4.606 4.170 0.001 0.000 0.292 63 I C -0.382 175.743 176.117 0.012 0.000 1.001 63 I CA -0.400 60.906 61.300 0.009 0.000 1.119 63 I CB 1.721 39.726 38.000 0.009 0.000 1.289 63 I HN 0.590 nan 8.210 nan 0.000 0.438 64 Q N 4.152 123.961 119.800 0.015 0.000 2.337 64 Q HA 0.643 4.983 4.340 0.001 0.000 0.266 64 Q C -0.690 175.300 176.000 -0.018 0.000 1.023 64 Q CA -0.605 55.203 55.803 0.009 0.000 0.829 64 Q CB 2.650 31.405 28.738 0.029 0.000 1.306 64 Q HN 0.813 nan 8.270 nan 0.000 0.449 65 T N -2.148 112.360 114.554 -0.077 0.000 2.804 65 T HA 0.604 4.955 4.350 0.001 0.000 0.290 65 T C 0.693 175.245 174.700 -0.247 0.000 1.099 65 T CA -0.088 61.886 62.100 -0.209 0.000 1.011 65 T CB 0.881 69.577 68.868 -0.287 0.000 1.291 65 T HN 0.473 nan 8.240 nan 0.000 0.523 66 A N -0.200 122.366 122.820 -0.424 0.000 1.978 66 A HA 0.017 4.338 4.320 0.001 0.000 0.220 66 A C 1.582 179.101 177.584 -0.107 0.000 1.170 66 A CA 1.357 53.211 52.037 -0.305 0.000 0.636 66 A CB -1.272 17.499 19.000 -0.382 0.000 0.810 66 A HN 0.822 nan 8.150 nan 0.000 0.448 67 Y N -0.412 119.873 120.300 -0.024 0.000 2.529 67 Y HA 0.399 4.949 4.550 0.000 0.000 0.290 67 Y C 1.608 177.505 175.900 -0.006 0.000 1.177 67 Y CA -0.237 57.855 58.100 -0.014 0.000 1.305 67 Y CB -1.119 37.335 38.460 -0.011 0.000 1.047 67 Y HN 0.514 nan 8.280 nan 0.000 0.522 68 G N -0.013 108.831 108.800 0.074 0.000 2.378 68 G HA2 -0.117 3.843 3.960 0.001 0.000 0.198 68 G HA3 -0.117 3.843 3.960 0.001 0.000 0.198 68 G C -0.954 173.964 174.900 0.029 0.000 1.223 68 G CA -0.972 44.158 45.100 0.050 0.000 1.088 68 G HN 0.110 nan 8.290 nan 0.000 0.530 69 E N -0.671 119.548 120.200 0.031 0.000 2.221 69 E HA 0.695 5.046 4.350 0.001 0.000 0.268 69 E C -0.429 176.188 176.600 0.028 0.000 0.933 69 E CA -0.787 55.628 56.400 0.024 0.000 0.809 69 E CB 2.063 31.775 29.700 0.020 0.000 1.190 69 E HN 0.563 nan 8.360 nan 0.000 0.406 70 M N 2.055 121.670 119.600 0.024 0.000 2.484 70 M HA 0.303 4.783 4.480 0.001 0.000 0.289 70 M C -1.895 174.415 176.300 0.017 0.000 1.206 70 M CA -0.581 54.734 55.300 0.025 0.000 0.892 70 M CB 2.063 34.682 32.600 0.032 0.000 1.712 70 M HN 0.283 nan 8.290 nan 0.000 0.462 71 K N 1.954 122.363 120.400 0.015 0.000 2.292 71 K HA 0.684 5.004 4.320 0.001 0.000 0.257 71 K C -1.253 175.352 176.600 0.008 0.000 0.940 71 K CA -0.418 55.875 56.287 0.010 0.000 0.811 71 K CB 1.667 34.172 32.500 0.008 0.000 1.120 71 K HN 0.719 nan 8.250 nan 0.000 0.428 72 S N 3.155 118.857 115.700 0.004 0.000 2.586 72 S HA 0.277 4.747 4.470 0.001 0.000 0.274 72 S C -0.842 173.758 174.600 -0.001 0.000 1.281 72 S CA -0.637 57.564 58.200 0.001 0.000 1.035 72 S CB 0.601 63.798 63.200 -0.005 0.000 0.962 72 S HN 0.626 nan 8.310 nan 0.000 0.512 73 E N 2.482 122.683 120.200 0.000 0.000 2.263 73 E HA 0.410 4.760 4.350 0.001 0.000 0.264 73 E C -0.746 175.853 176.600 -0.002 0.000 0.923 73 E CA -0.890 55.510 56.400 -0.000 0.000 0.802 73 E CB 1.706 31.407 29.700 0.002 0.000 1.228 73 E HN 0.575 nan 8.360 nan 0.000 0.417 74 K N 0.000 120.398 120.400 -0.003 0.000 2.780 74 K HA 0.000 4.320 4.320 0.001 0.000 0.191 74 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 74 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543