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 1wyx_1_A DATA FIRST_RESID 2 DATA SEQUENCE LNVLAKALYD NVAESPDELS FRKGDIMTVL EQDTQGLDGW WLCSLHGRQG DATA SEQUENCE IVPGNRLKIL VGMYDKKP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.871 176.870 0.001 0.000 1.165 2 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 2 L CB 0.000 41.826 42.059 -0.388 0.000 0.961 3 N N 0.864 119.617 118.700 0.087 0.000 2.456 3 N HA 0.437 5.220 4.740 0.071 0.000 0.288 3 N C -0.410 175.228 175.510 0.213 0.000 1.059 3 N CA -0.467 52.646 53.050 0.106 0.000 0.946 3 N CB 2.533 41.049 38.487 0.048 0.000 1.150 3 N HN 0.231 nan 8.380 nan 0.000 0.479 4 V N 2.594 122.589 119.914 0.135 0.000 2.788 4 V HA 0.016 4.178 4.120 0.071 0.000 0.307 4 V C 0.753 176.815 176.094 -0.055 0.000 1.069 4 V CA 0.128 62.428 62.300 0.001 0.000 1.173 4 V CB 0.199 31.983 31.823 -0.066 0.000 0.925 4 V HN 0.384 nan 8.190 nan 0.000 0.492 5 L N 3.933 125.073 121.223 -0.137 0.000 2.334 5 L HA 0.837 5.220 4.340 0.071 0.000 0.275 5 L C 0.114 176.940 176.870 -0.074 0.000 1.036 5 L CA -0.346 54.438 54.840 -0.093 0.000 0.807 5 L CB 1.663 43.656 42.059 -0.109 0.000 1.231 5 L HN 0.766 nan 8.230 nan 0.000 0.438 6 A N 2.574 125.372 122.820 -0.036 0.000 2.475 6 A HA 0.606 4.968 4.320 0.071 0.000 0.301 6 A C -1.207 176.341 177.584 -0.060 0.000 1.059 6 A CA -0.685 51.349 52.037 -0.004 0.000 0.710 6 A CB 1.870 20.945 19.000 0.126 0.000 1.288 6 A HN 0.657 nan 8.150 nan 0.000 0.408 7 K N 1.628 121.991 120.400 -0.061 0.000 2.159 7 K HA 0.681 5.044 4.320 0.071 0.000 0.266 7 K C -0.011 176.528 176.600 -0.101 0.000 0.975 7 K CA -0.410 55.827 56.287 -0.083 0.000 0.865 7 K CB 1.468 33.931 32.500 -0.062 0.000 1.087 7 K HN 0.965 nan 8.250 nan 0.000 0.446 8 A N 4.847 127.595 122.820 -0.120 0.000 2.454 8 A HA 0.180 4.542 4.320 0.071 0.000 0.260 8 A C 0.703 178.272 177.584 -0.026 0.000 1.106 8 A CA -0.211 51.791 52.037 -0.059 0.000 0.780 8 A CB -0.062 18.963 19.000 0.042 0.000 1.044 8 A HN 0.926 nan 8.150 nan 0.000 0.498 9 L N 1.486 122.676 121.223 -0.055 0.000 2.509 9 L HA 0.142 4.525 4.340 0.071 0.000 0.222 9 L C -0.458 176.056 176.870 -0.593 0.000 1.123 9 L CA 0.598 55.242 54.840 -0.328 0.000 0.856 9 L CB -0.338 41.463 42.059 -0.429 0.000 0.985 9 L HN 0.764 nan 8.230 nan 0.000 0.456 10 Y N -2.058 118.297 120.300 0.092 0.000 2.625 10 Y HA 0.319 4.909 4.550 0.066 0.000 0.338 10 Y C -0.425 175.535 175.900 0.100 0.000 1.123 10 Y CA -1.689 56.450 58.100 0.065 0.000 1.046 10 Y CB 0.875 39.348 38.460 0.021 0.000 1.299 10 Y HN -0.221 nan 8.280 nan 0.000 0.464 11 D N 0.935 121.440 120.400 0.175 0.000 2.357 11 D HA 0.214 4.896 4.640 0.071 0.000 0.242 11 D C -0.702 175.484 176.300 -0.191 0.000 1.153 11 D CA 0.194 54.201 54.000 0.012 0.000 0.918 11 D CB 0.599 41.395 40.800 -0.007 0.000 1.181 11 D HN 0.494 nan 8.370 nan 0.000 0.435 12 N N -0.034 118.347 118.700 -0.532 0.000 2.500 12 N HA 0.267 5.050 4.740 0.071 0.000 0.291 12 N C -1.893 173.352 175.510 -0.441 0.000 1.092 12 N CA -0.516 52.146 53.050 -0.646 0.000 0.890 12 N CB 1.200 38.862 38.487 -1.374 0.000 1.466 12 N HN 0.008 nan 8.380 nan 0.000 0.507 13 V N 2.685 122.458 119.914 -0.234 0.000 2.405 13 V HA 0.534 4.697 4.120 0.071 0.000 0.264 13 V C 0.640 176.674 176.094 -0.101 0.000 1.048 13 V CA -0.583 61.635 62.300 -0.137 0.000 0.966 13 V CB 0.405 32.178 31.823 -0.084 0.000 1.015 13 V HN 0.827 nan 8.190 nan 0.000 0.477 14 A N 4.461 127.239 122.820 -0.071 0.000 2.401 14 A HA 0.412 4.774 4.320 0.071 0.000 0.259 14 A C 0.812 178.392 177.584 -0.005 0.000 1.103 14 A CA -0.278 51.752 52.037 -0.013 0.000 0.789 14 A CB 0.193 19.204 19.000 0.018 0.000 1.035 14 A HN 0.916 nan 8.150 nan 0.000 0.491 15 E N 0.787 120.991 120.200 0.007 0.000 2.526 15 E HA 0.112 4.505 4.350 0.071 0.000 0.208 15 E C -0.046 176.556 176.600 0.003 0.000 0.997 15 E CA 0.513 56.915 56.400 0.003 0.000 0.961 15 E CB 0.437 30.138 29.700 0.003 0.000 1.030 15 E HN 0.693 nan 8.360 nan 0.000 0.483 16 S N -0.177 115.527 115.700 0.007 0.000 2.564 16 S HA 0.361 4.873 4.470 0.071 0.000 0.274 16 S C -2.569 172.035 174.600 0.006 0.000 1.124 16 S CA -1.413 56.786 58.200 -0.002 0.000 0.869 16 S CB 2.156 65.345 63.200 -0.019 0.000 1.105 16 S HN -0.310 nan 8.310 nan 0.000 0.472 17 P HA 0.020 nan 4.420 nan 0.000 0.225 17 P C 0.355 177.664 177.300 0.016 0.000 1.148 17 P CA 0.915 64.022 63.100 0.013 0.000 0.779 17 P CB -0.017 31.688 31.700 0.008 0.000 0.780 18 D N -0.419 119.980 120.400 -0.002 0.000 2.219 18 D HA -0.068 4.614 4.640 0.071 0.000 0.205 18 D C 0.569 176.888 176.300 0.031 0.000 0.970 18 D CA 0.921 54.917 54.000 -0.007 0.000 0.851 18 D CB -0.212 40.550 40.800 -0.064 0.000 0.943 18 D HN 0.354 nan 8.370 nan 0.000 0.488 19 E N 0.127 120.357 120.200 0.051 0.000 2.277 19 E HA 0.359 4.752 4.350 0.071 0.000 0.274 19 E C -0.128 176.555 176.600 0.138 0.000 1.022 19 E CA -0.467 56.009 56.400 0.126 0.000 0.853 19 E CB 1.725 31.502 29.700 0.128 0.000 1.086 19 E HN 0.041 nan 8.360 nan 0.000 0.397 20 L N 1.823 123.174 121.223 0.213 0.000 2.312 20 L HA 0.265 4.648 4.340 0.071 0.000 0.281 20 L C 0.122 177.115 176.870 0.206 0.000 1.070 20 L CA -0.465 54.518 54.840 0.238 0.000 0.805 20 L CB 1.316 43.572 42.059 0.328 0.000 1.174 20 L HN 0.449 nan 8.230 nan 0.000 0.434 21 S N 2.540 118.315 115.700 0.124 0.000 2.585 21 S HA 0.767 5.280 4.470 0.071 0.000 0.277 21 S C -0.606 174.078 174.600 0.141 0.000 1.241 21 S CA -0.434 57.758 58.200 -0.015 0.000 1.041 21 S CB 0.926 64.119 63.200 -0.011 0.000 0.987 21 S HN 0.430 nan 8.310 nan 0.000 0.512 22 F N -0.577 119.403 119.950 0.050 0.000 2.773 22 F HA 0.686 5.250 4.527 0.063 0.000 0.314 22 F C -0.929 174.900 175.800 0.048 0.000 1.160 22 F CA -1.481 56.550 58.000 0.052 0.000 0.920 22 F CB 1.066 40.089 39.000 0.038 0.000 1.323 22 F HN 0.291 nan 8.300 nan 0.000 0.457 23 R N 0.884 121.581 120.500 0.328 0.000 2.711 23 R HA 0.415 4.797 4.340 0.071 0.000 0.284 23 R C -0.939 175.499 176.300 0.229 0.000 0.968 23 R CA -1.314 54.904 56.100 0.197 0.000 0.924 23 R CB 2.235 32.611 30.300 0.128 0.000 1.162 23 R HN 0.763 nan 8.270 nan 0.000 0.465 24 K N 0.711 121.204 120.400 0.155 0.000 2.530 24 K HA -0.097 4.266 4.320 0.071 0.000 0.280 24 K C 0.706 177.340 176.600 0.057 0.000 1.004 24 K CA 1.679 58.021 56.287 0.092 0.000 1.071 24 K CB 0.091 32.607 32.500 0.027 0.000 0.876 24 K HN 0.825 nan 8.250 nan 0.000 0.487 25 G N 3.104 111.919 108.800 0.025 0.000 2.234 25 G HA2 -0.216 3.786 3.960 0.071 0.000 0.235 25 G HA3 -0.216 3.786 3.960 0.071 0.000 0.235 25 G C -0.348 174.558 174.900 0.010 0.000 0.997 25 G CA 0.122 45.226 45.100 0.007 0.000 0.623 25 G HN 0.729 nan 8.290 nan 0.000 0.514 26 D N 0.702 121.121 120.400 0.032 0.000 2.443 26 D HA 0.438 5.120 4.640 0.071 0.000 0.239 26 D C 0.809 177.060 176.300 -0.082 0.000 1.136 26 D CA 0.461 54.463 54.000 0.002 0.000 0.879 26 D CB 0.767 41.587 40.800 0.035 0.000 1.195 26 D HN 0.396 nan 8.370 nan 0.000 0.443 27 I N 2.777 123.288 120.570 -0.098 0.000 2.378 27 I HA 0.309 4.521 4.170 0.071 0.000 0.291 27 I C 0.303 176.323 176.117 -0.163 0.000 0.992 27 I CA -0.607 60.624 61.300 -0.114 0.000 1.154 27 I CB 0.937 38.893 38.000 -0.073 0.000 1.315 27 I HN 0.174 nan 8.210 nan 0.000 0.448 28 M N 3.213 122.720 119.600 -0.155 0.000 2.644 28 M HA 0.596 5.119 4.480 0.071 0.000 0.304 28 M C -0.956 175.300 176.300 -0.073 0.000 1.215 28 M CA -0.620 54.594 55.300 -0.144 0.000 0.871 28 M CB 2.067 34.558 32.600 -0.182 0.000 1.740 28 M HN 0.221 nan 8.290 nan 0.000 0.464 29 T N 1.911 116.437 114.554 -0.048 0.000 2.817 29 T HA 0.416 4.808 4.350 0.071 0.000 0.293 29 T C -0.217 174.491 174.700 0.013 0.000 0.964 29 T CA -0.439 61.653 62.100 -0.013 0.000 1.085 29 T CB 0.887 69.753 68.868 -0.003 0.000 0.921 29 T HN 0.475 nan 8.240 nan 0.000 0.502 30 V N 6.055 125.977 119.914 0.014 0.000 2.334 30 V HA 0.183 4.346 4.120 0.071 0.000 0.267 30 V C 1.198 177.281 176.094 -0.017 0.000 1.040 30 V CA -0.144 62.166 62.300 0.016 0.000 0.866 30 V CB 0.500 32.286 31.823 -0.062 0.000 1.019 30 V HN 0.848 nan 8.190 nan 0.000 0.468 31 L N 2.817 124.046 121.223 0.010 0.000 2.127 31 L HA 0.268 4.651 4.340 0.071 0.000 0.203 31 L C 1.004 177.858 176.870 -0.027 0.000 1.080 31 L CA 1.053 55.893 54.840 0.001 0.000 0.768 31 L CB 0.216 42.289 42.059 0.024 0.000 0.924 31 L HN 0.648 nan 8.230 nan 0.000 0.444 32 E N -0.145 120.036 120.200 -0.032 0.000 2.343 32 E HA 0.200 4.592 4.350 0.071 0.000 0.288 32 E C -1.190 175.340 176.600 -0.116 0.000 0.907 32 E CA -0.382 55.980 56.400 -0.063 0.000 0.792 32 E CB 1.261 30.959 29.700 -0.004 0.000 1.275 32 E HN 0.076 nan 8.360 nan 0.000 0.402 33 Q N 2.216 121.833 119.800 -0.305 0.000 2.299 33 Q HA 0.164 4.546 4.340 0.071 0.000 0.246 33 Q C -0.759 175.191 176.000 -0.082 0.000 0.935 33 Q CA -0.403 55.097 55.803 -0.505 0.000 0.887 33 Q CB 0.672 28.918 28.738 -0.819 0.000 1.223 33 Q HN 0.519 nan 8.270 nan 0.000 0.439 34 D N 1.019 121.518 120.400 0.165 0.000 2.697 34 D HA -0.151 4.532 4.640 0.071 0.000 0.235 34 D C -0.462 175.931 176.300 0.154 0.000 1.167 34 D CA 1.056 55.183 54.000 0.211 0.000 0.656 34 D CB -1.269 39.611 40.800 0.133 0.000 1.025 34 D HN 0.475 nan 8.370 nan 0.000 0.419 35 T N -0.192 114.474 114.554 0.188 0.000 2.928 35 T HA 0.074 4.466 4.350 0.071 0.000 0.305 35 T C 0.991 175.752 174.700 0.101 0.000 1.035 35 T CA 0.781 62.955 62.100 0.124 0.000 1.145 35 T CB 0.389 69.341 68.868 0.139 0.000 0.963 35 T HN 0.359 nan 8.240 nan 0.000 0.545 36 Q N 2.431 122.267 119.800 0.060 0.000 2.480 36 Q HA -0.259 4.123 4.340 0.071 0.000 0.265 36 Q C 0.942 176.972 176.000 0.049 0.000 1.072 36 Q CA 0.798 56.626 55.803 0.041 0.000 1.018 36 Q CB -2.048 26.704 28.738 0.023 0.000 1.433 36 Q HN 1.384 nan 8.270 nan 0.000 0.513 37 G N -0.356 108.483 108.800 0.065 0.000 2.162 37 G HA2 -0.314 3.688 3.960 0.071 0.000 0.260 37 G HA3 -0.314 3.688 3.960 0.071 0.000 0.260 37 G C 0.118 175.078 174.900 0.099 0.000 0.976 37 G CA 0.404 45.546 45.100 0.069 0.000 0.655 37 G HN 0.331 nan 8.290 nan 0.000 0.533 38 L N 1.559 122.863 121.223 0.136 0.000 2.342 38 L HA 0.271 4.653 4.340 0.071 0.000 0.285 38 L C 0.528 177.566 176.870 0.280 0.000 1.095 38 L CA -0.776 54.185 54.840 0.201 0.000 0.843 38 L CB 0.756 42.939 42.059 0.206 0.000 1.201 38 L HN 0.112 nan 8.230 nan 0.000 0.445 39 D N 3.726 124.260 120.400 0.224 0.000 2.479 39 D HA 0.081 4.763 4.640 0.071 0.000 0.257 39 D C 1.208 177.616 176.300 0.181 0.000 1.230 39 D CA 1.344 55.455 54.000 0.185 0.000 0.912 39 D CB 0.705 41.581 40.800 0.127 0.000 1.130 39 D HN 0.795 nan 8.370 nan 0.000 0.515 40 G N 3.147 112.053 108.800 0.177 0.000 2.176 40 G HA2 -0.282 3.720 3.960 0.071 0.000 0.253 40 G HA3 -0.282 3.720 3.960 0.071 0.000 0.253 40 G C -0.045 174.752 174.900 -0.171 0.000 0.979 40 G CA 0.055 45.160 45.100 0.008 0.000 0.641 40 G HN 0.473 nan 8.290 nan 0.000 0.530 41 W N -0.180 121.206 121.300 0.144 0.000 2.478 41 W HA 0.744 5.430 4.660 0.044 0.000 0.318 41 W C -0.448 176.300 176.519 0.381 0.000 1.062 41 W CA -1.050 56.374 57.345 0.131 0.000 1.210 41 W CB 0.877 30.393 29.460 0.094 0.000 1.325 41 W HN 0.067 nan 8.180 nan 0.000 0.496 42 W N 4.626 126.079 121.300 0.255 0.000 2.632 42 W HA 0.438 5.119 4.660 0.035 0.000 0.328 42 W C -0.821 175.789 176.519 0.153 0.000 1.044 42 W CA -1.999 55.435 57.345 0.148 0.000 1.225 42 W CB 0.592 30.093 29.460 0.068 0.000 1.396 42 W HN -0.060 nan 8.180 nan 0.000 0.499 43 L N 4.318 125.728 121.223 0.311 0.000 2.315 43 L HA 0.439 4.822 4.340 0.071 0.000 0.283 43 L C -0.471 176.502 176.870 0.171 0.000 1.089 43 L CA 0.306 55.264 54.840 0.197 0.000 0.833 43 L CB -0.230 41.901 42.059 0.119 0.000 1.170 43 L HN 0.415 nan 8.230 nan 0.000 0.442 44 C N 2.422 121.816 119.300 0.156 0.000 2.848 44 C HA 0.758 5.261 4.460 0.071 0.000 0.317 44 C C 0.032 175.062 174.990 0.067 0.000 1.260 44 C CA -0.823 58.261 59.018 0.109 0.000 1.656 44 C CB 1.960 29.764 27.740 0.105 0.000 2.174 44 C HN 0.795 nan 8.230 nan 0.000 0.479 45 S N 0.938 116.657 115.700 0.031 0.000 2.561 45 S HA 0.763 5.275 4.470 0.071 0.000 0.303 45 S C -1.446 173.136 174.600 -0.030 0.000 1.110 45 S CA -0.348 57.862 58.200 0.017 0.000 1.034 45 S CB 0.776 63.988 63.200 0.019 0.000 1.010 45 S HN 0.621 nan 8.310 nan 0.000 0.482 46 L N 5.739 126.943 121.223 -0.033 0.000 2.372 46 L HA 0.592 4.974 4.340 0.071 0.000 0.274 46 L C -0.144 176.689 176.870 -0.062 0.000 0.988 46 L CA 0.275 55.031 54.840 -0.141 0.000 0.833 46 L CB 0.379 42.369 42.059 -0.115 0.000 1.236 46 L HN 1.022 nan 8.230 nan 0.000 0.410 47 H N 3.984 123.073 119.070 0.032 0.000 2.655 47 H HA -0.141 4.462 4.556 0.079 0.000 0.313 47 H C 1.230 176.577 175.328 0.032 0.000 1.141 47 H CA 1.016 57.083 56.048 0.031 0.000 1.138 47 H CB -1.136 28.647 29.762 0.036 0.000 1.446 47 H HN 1.211 nan 8.280 nan 0.000 0.415 48 G N -0.118 108.744 108.800 0.103 0.000 2.159 48 G HA2 -0.379 3.623 3.960 0.071 0.000 0.256 48 G HA3 -0.379 3.623 3.960 0.071 0.000 0.256 48 G C 0.223 175.164 174.900 0.068 0.000 0.977 48 G CA 0.278 45.423 45.100 0.075 0.000 0.652 48 G HN 0.718 nan 8.290 nan 0.000 0.531 49 R N 0.413 120.958 120.500 0.075 0.000 2.437 49 R HA 0.559 4.942 4.340 0.071 0.000 0.310 49 R C -0.116 176.223 176.300 0.064 0.000 0.955 49 R CA -0.586 55.556 56.100 0.070 0.000 0.851 49 R CB 0.735 31.085 30.300 0.085 0.000 1.161 49 R HN 0.351 nan 8.270 nan 0.000 0.446 50 Q N 1.651 121.487 119.800 0.059 0.000 2.230 50 Q HA 0.581 4.964 4.340 0.071 0.000 0.253 50 Q C -0.364 175.680 176.000 0.073 0.000 0.919 50 Q CA -0.572 55.268 55.803 0.062 0.000 0.908 50 Q CB 2.233 31.002 28.738 0.051 0.000 1.245 50 Q HN 0.881 nan 8.270 nan 0.000 0.437 51 G N 0.947 109.804 108.800 0.094 0.000 2.550 51 G HA2 0.465 4.467 3.960 0.071 0.000 0.293 51 G HA3 0.465 4.467 3.960 0.071 0.000 0.293 51 G C -1.351 173.641 174.900 0.153 0.000 1.402 51 G CA -0.930 44.234 45.100 0.107 0.000 0.784 51 G HN 0.663 nan 8.290 nan 0.000 0.482 52 I N -1.540 119.133 120.570 0.172 0.000 2.488 52 I HA 0.854 5.067 4.170 0.071 0.000 0.299 52 I C -0.733 175.657 176.117 0.455 0.000 0.984 52 I CA -1.097 60.378 61.300 0.292 0.000 1.250 52 I CB 1.802 39.911 38.000 0.183 0.000 1.389 52 I HN 0.250 nan 8.210 nan 0.000 0.488 53 V N 4.345 124.558 119.914 0.498 0.000 2.808 53 V HA 0.426 4.588 4.120 0.071 0.000 0.308 53 V C -2.537 173.515 176.094 -0.071 0.000 1.099 53 V CA -1.663 60.822 62.300 0.309 0.000 0.920 53 V CB 2.127 34.051 31.823 0.169 0.000 1.014 53 V HN 0.687 nan 8.190 nan 0.000 0.425 54 P HA 0.173 nan 4.420 nan 0.000 0.271 54 P C 1.025 177.858 177.300 -0.777 0.000 1.233 54 P CA 0.151 62.738 63.100 -0.856 0.000 0.764 54 P CB 0.948 32.166 31.700 -0.803 0.000 0.825 55 G N 3.936 112.021 108.800 -1.192 0.000 2.462 55 G HA2 -0.285 3.718 3.960 0.071 0.000 0.220 55 G HA3 -0.285 3.718 3.960 0.071 0.000 0.220 55 G C 1.033 175.420 174.900 -0.855 0.000 1.121 55 G CA 0.460 44.476 45.100 -1.807 0.000 0.758 55 G HN 0.687 nan 8.290 nan 0.000 0.559 56 N N -0.279 118.107 118.700 -0.524 0.000 2.571 56 N HA -0.011 4.771 4.740 0.071 0.000 0.189 56 N C 1.697 177.120 175.510 -0.145 0.000 1.154 56 N CA -0.068 52.820 53.050 -0.271 0.000 0.907 56 N CB -0.146 38.208 38.487 -0.221 0.000 0.977 56 N HN 0.246 nan 8.380 nan 0.000 0.449 57 R N 0.132 120.536 120.500 -0.160 0.000 2.334 57 R HA 0.328 4.711 4.340 0.071 0.000 0.216 57 R C -0.095 176.250 176.300 0.075 0.000 0.905 57 R CA 0.019 56.186 56.100 0.111 0.000 1.064 57 R CB 0.427 30.843 30.300 0.192 0.000 1.046 57 R HN 0.241 nan 8.270 nan 0.000 0.508 58 L N 0.158 121.307 121.223 -0.124 0.000 2.323 58 L HA 0.490 4.872 4.340 0.071 0.000 0.265 58 L C -0.507 176.335 176.870 -0.047 0.000 1.012 58 L CA -1.001 53.764 54.840 -0.126 0.000 0.820 58 L CB 2.095 44.024 42.059 -0.218 0.000 1.334 58 L HN -0.211 nan 8.230 nan 0.000 0.427 59 K N 2.136 122.531 120.400 -0.009 0.000 2.502 59 K HA 0.431 4.794 4.320 0.071 0.000 0.254 59 K C -0.841 175.785 176.600 0.044 0.000 0.947 59 K CA -0.691 55.608 56.287 0.021 0.000 0.834 59 K CB 1.313 33.803 32.500 -0.018 0.000 1.112 59 K HN 0.396 nan 8.250 nan 0.000 0.427 60 I N 5.389 126.011 120.570 0.086 0.000 2.683 60 I HA -0.020 4.193 4.170 0.071 0.000 0.286 60 I C 0.220 176.320 176.117 -0.029 0.000 1.175 60 I CA 0.144 61.468 61.300 0.039 0.000 1.429 60 I CB 0.219 38.241 38.000 0.036 0.000 1.371 60 I HN 0.586 nan 8.210 nan 0.000 0.569 61 L N 7.086 128.262 121.223 -0.079 0.000 2.259 61 L HA 0.267 4.650 4.340 0.071 0.000 0.288 61 L C 0.027 176.799 176.870 -0.163 0.000 1.051 61 L CA -0.686 54.090 54.840 -0.106 0.000 0.824 61 L CB 1.124 43.115 42.059 -0.114 0.000 1.206 61 L HN 0.260 nan 8.230 nan 0.000 0.429 62 V N 3.693 123.539 119.914 -0.113 0.000 2.557 62 V HA 0.081 4.243 4.120 0.071 0.000 0.301 62 V C 1.376 177.386 176.094 -0.139 0.000 1.026 62 V CA 1.364 63.598 62.300 -0.110 0.000 1.137 62 V CB 0.560 32.354 31.823 -0.049 0.000 0.917 62 V HN 1.118 nan 8.190 nan 0.000 0.484 63 G N 4.397 113.089 108.800 -0.179 0.000 2.162 63 G HA2 -0.268 3.734 3.960 0.071 0.000 0.260 63 G HA3 -0.268 3.734 3.960 0.071 0.000 0.260 63 G C 0.036 174.798 174.900 -0.231 0.000 0.976 63 G CA 0.368 45.416 45.100 -0.086 0.000 0.655 63 G HN 0.568 nan 8.290 nan 0.000 0.533 64 M N -0.335 118.954 119.600 -0.518 0.000 2.227 64 M HA 0.687 5.210 4.480 0.071 0.000 0.335 64 M C -0.749 175.160 176.300 -0.652 0.000 1.053 64 M CA -0.649 54.425 55.300 -0.376 0.000 0.973 64 M CB 1.641 34.114 32.600 -0.212 0.000 1.623 64 M HN 0.105 nan 8.290 nan 0.000 0.434 65 Y N -0.180 120.110 120.300 -0.016 0.000 2.553 65 Y HA 0.402 4.992 4.550 0.066 0.000 0.347 65 Y C -0.424 175.466 175.900 -0.016 0.000 1.019 65 Y CA -1.179 56.910 58.100 -0.019 0.000 1.032 65 Y CB 1.450 39.898 38.460 -0.020 0.000 1.284 65 Y HN 0.512 nan 8.280 nan 0.000 0.466 66 D N 1.896 122.388 120.400 0.152 0.000 2.163 66 D HA 0.295 4.977 4.640 0.071 0.000 0.248 66 D C -1.279 175.065 176.300 0.074 0.000 1.035 66 D CA -0.522 53.525 54.000 0.079 0.000 0.872 66 D CB 1.403 42.229 40.800 0.043 0.000 1.183 66 D HN 0.572 nan 8.370 nan 0.000 0.445 67 K N 3.410 123.840 120.400 0.049 0.000 2.637 67 K HA 0.178 4.540 4.320 0.071 0.000 0.248 67 K C -0.563 176.051 176.600 0.023 0.000 0.971 67 K CA -0.767 55.537 56.287 0.030 0.000 0.858 67 K CB 1.239 33.753 32.500 0.023 0.000 1.170 67 K HN 0.310 nan 8.250 nan 0.000 0.443 68 K N 4.543 124.954 120.400 0.019 0.000 2.484 68 K HA 0.096 4.458 4.320 0.071 0.000 0.280 68 K C -1.796 174.813 176.600 0.015 0.000 1.013 68 K CA -0.937 55.360 56.287 0.018 0.000 1.029 68 K CB 0.320 32.830 32.500 0.015 0.000 0.902 68 K HN 0.381 nan 8.250 nan 0.000 0.481 69 P HA 0.000 nan 4.420 nan 0.000 0.000 69 P CA 0.000 63.108 63.100 0.014 0.000 0.000 69 P CB 0.000 31.710 31.700 0.016 0.000 0.000