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 1ehh_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGAT cPGLRccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGGK cQYRcSSS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.172 176.300 -0.213 0.000 0.893 2 R CA 0.000 55.842 56.100 -0.430 0.000 0.921 2 R CB 0.000 29.993 30.300 -0.512 0.000 0.687 3 c N -1.713 116.767 118.600 -0.199 0.000 3.284 3 c HA 0.896 5.466 4.570 0.000 0.000 0.348 3 c C 0.782 174.814 174.090 -0.098 0.000 1.448 3 c CA 0.133 56.397 56.329 -0.108 0.000 1.223 3 c CB 0.943 43.421 42.510 -0.053 0.000 1.588 3 c HN 1.339 nan 8.230 nan 0.000 0.451 4 G N 1.251 110.008 108.800 -0.072 0.000 2.641 4 G HA2 -0.001 3.959 3.960 0.000 0.000 0.254 4 G HA3 -0.001 3.959 3.960 0.000 0.000 0.254 4 G C 0.836 175.693 174.900 -0.071 0.000 1.315 4 G CA 1.011 46.072 45.100 -0.066 0.000 0.907 4 G HN 2.526 nan 8.290 nan 0.000 0.572 5 S N -1.422 114.239 115.700 -0.066 0.000 2.383 5 S HA -0.099 4.371 4.470 0.000 0.000 0.227 5 S C 2.049 176.612 174.600 -0.062 0.000 1.026 5 S CA 2.142 60.306 58.200 -0.060 0.000 0.981 5 S CB -0.188 62.979 63.200 -0.055 0.000 0.818 5 S HN 0.677 nan 8.310 nan 0.000 0.472 6 Q N 1.717 121.477 119.800 -0.066 0.000 2.137 6 Q HA 0.248 4.588 4.340 0.000 0.000 0.198 6 Q C 1.812 177.747 176.000 -0.109 0.000 0.960 6 Q CA 1.301 57.068 55.803 -0.060 0.000 0.847 6 Q CB -0.823 27.902 28.738 -0.021 0.000 0.915 6 Q HN 0.673 nan 8.270 nan 0.000 0.448 7 G N -1.239 107.465 108.800 -0.160 0.000 3.562 7 G HA2 0.437 4.398 3.960 0.000 0.000 0.279 7 G HA3 0.437 4.398 3.960 0.000 0.000 0.279 7 G C 0.646 175.451 174.900 -0.158 0.000 1.314 7 G CA 0.313 45.271 45.100 -0.236 0.000 1.189 7 G HN 0.448 nan 8.290 nan 0.000 0.562 8 G N -0.260 108.475 108.800 -0.109 0.000 4.794 8 G HA2 0.083 4.044 3.960 0.000 0.000 0.275 8 G HA3 0.083 4.044 3.960 0.000 0.000 0.275 8 G C 0.960 175.819 174.900 -0.068 0.000 1.648 8 G CA 0.568 45.618 45.100 -0.082 0.000 1.154 8 G HN 1.591 nan 8.290 nan 0.000 0.680 9 G N -0.096 108.662 108.800 -0.069 0.000 4.211 9 G HA2 0.659 4.620 3.960 0.000 0.000 0.192 9 G HA3 0.659 4.620 3.960 0.000 0.000 0.192 9 G C 0.383 175.249 174.900 -0.057 0.000 0.951 9 G CA 1.540 46.605 45.100 -0.058 0.000 0.804 9 G HN 1.925 nan 8.290 nan 0.000 0.489 10 A N 0.215 122.998 122.820 -0.063 0.000 2.272 10 A HA 0.753 5.074 4.320 0.000 0.000 0.275 10 A C 0.333 177.883 177.584 -0.057 0.000 1.096 10 A CA 0.184 52.186 52.037 -0.057 0.000 0.822 10 A CB 0.460 19.425 19.000 -0.058 0.000 1.088 10 A HN 0.162 nan 8.150 nan 0.000 0.495 11 T N 0.640 115.161 114.554 -0.055 0.000 2.837 11 T HA 0.354 4.705 4.350 0.000 0.000 0.285 11 T C 0.092 174.760 174.700 -0.053 0.000 0.984 11 T CA -0.197 61.868 62.100 -0.058 0.000 1.049 11 T CB 0.261 69.087 68.868 -0.070 0.000 0.947 11 T HN 0.705 nan 8.240 nan 0.000 0.472 12 c N 5.088 123.660 118.600 -0.046 0.000 2.665 12 c HA 0.132 4.703 4.570 0.000 0.000 0.416 12 c C -1.762 172.303 174.090 -0.041 0.000 1.305 12 c CA -1.028 55.281 56.329 -0.034 0.000 1.903 12 c CB -0.820 41.675 42.510 -0.025 0.000 2.704 12 c HN 0.651 nan 8.230 nan 0.000 0.629 13 P HA 0.146 nan 4.420 nan 0.000 0.257 13 P C 0.726 178.014 177.300 -0.019 0.000 1.162 13 P CA 2.102 65.190 63.100 -0.020 0.000 0.762 13 P CB -0.035 31.662 31.700 -0.006 0.000 0.753 14 G N 3.295 112.082 108.800 -0.021 0.000 2.160 14 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 14 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 14 G C 0.471 175.355 174.900 -0.026 0.000 1.008 14 G CA -0.033 45.070 45.100 0.006 0.000 0.724 14 G HN 0.641 nan 8.290 nan 0.000 0.514 15 L N -1.928 119.228 121.223 -0.113 0.000 3.678 15 L HA -0.227 4.113 4.340 0.000 0.000 0.425 15 L C 1.469 178.302 176.870 -0.061 0.000 1.240 15 L CA 1.144 55.880 54.840 -0.174 0.000 0.876 15 L CB -1.082 40.679 42.059 -0.496 0.000 1.766 15 L HN 0.609 nan 8.230 nan 0.000 0.917 16 R N -0.832 119.651 120.500 -0.029 0.000 2.726 16 R HA 0.357 4.698 4.340 0.000 0.000 0.272 16 R C 0.413 176.698 176.300 -0.025 0.000 1.097 16 R CA -0.385 55.708 56.100 -0.012 0.000 1.198 16 R CB 0.513 30.795 30.300 -0.030 0.000 1.114 16 R HN 0.249 nan 8.270 nan 0.000 0.550 17 c N 0.465 119.044 118.600 -0.036 0.000 2.601 17 c HA 0.181 4.751 4.570 0.000 0.000 0.409 17 c C 0.726 174.836 174.090 0.034 0.000 1.293 17 c CA -0.999 55.306 56.329 -0.040 0.000 2.101 17 c CB -0.178 42.259 42.510 -0.121 0.000 2.639 17 c HN 0.652 nan 8.230 nan 0.000 0.592 18 c N 4.756 123.373 118.600 0.028 0.000 2.303 18 c HA 0.633 5.203 4.570 0.000 0.000 0.326 18 c C 0.842 174.973 174.090 0.068 0.000 1.285 18 c CA -0.271 56.101 56.329 0.072 0.000 1.675 18 c CB -0.632 41.884 42.510 0.010 0.000 2.289 18 c HN 1.090 nan 8.230 nan 0.000 0.512 19 S N 5.275 121.072 115.700 0.162 0.000 2.624 19 S HA 0.258 4.728 4.470 0.000 0.000 0.263 19 S C 1.165 175.707 174.600 -0.097 0.000 1.287 19 S CA -0.327 57.898 58.200 0.041 0.000 0.990 19 S CB 0.439 63.742 63.200 0.172 0.000 0.950 19 S HN 0.997 nan 8.310 nan 0.000 0.561 20 I N -2.364 117.982 120.570 -0.373 0.000 3.164 20 I HA 0.062 4.233 4.170 0.000 0.000 0.278 20 I C 0.349 176.176 176.117 -0.484 0.000 1.320 20 I CA 0.524 61.538 61.300 -0.477 0.000 1.422 20 I CB -0.511 37.090 38.000 -0.666 0.000 1.066 20 I HN 0.544 nan 8.210 nan 0.000 0.503 21 W N 1.933 123.257 121.300 0.040 0.000 3.008 21 W HA 0.419 5.080 4.660 0.001 0.000 0.355 21 W C 1.385 177.943 176.519 0.065 0.000 1.095 21 W CA 0.248 57.647 57.345 0.090 0.000 1.738 21 W CB 0.201 29.764 29.460 0.172 0.000 1.091 21 W HN 0.441 nan 8.180 nan 0.000 0.574 22 G N 0.517 109.400 108.800 0.138 0.000 2.142 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.225 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.225 22 G C -0.723 174.048 174.900 -0.214 0.000 1.015 22 G CA -0.430 44.625 45.100 -0.074 0.000 0.716 22 G HN 0.164 nan 8.290 nan 0.000 0.508 23 W N -1.101 120.313 121.300 0.189 0.000 2.864 23 W HA 0.670 5.330 4.660 0.001 0.000 0.343 23 W C 0.459 177.135 176.519 0.262 0.000 1.109 23 W CA -1.112 56.362 57.345 0.214 0.000 1.192 23 W CB 1.273 30.905 29.460 0.286 0.000 1.426 23 W HN 0.268 nan 8.180 nan 0.000 0.529 24 c N 2.056 120.885 118.600 0.381 0.000 2.370 24 c HA 0.993 5.563 4.570 0.000 0.000 0.354 24 c C 0.821 174.795 174.090 -0.193 0.000 1.218 24 c CA 0.048 56.460 56.329 0.138 0.000 2.154 24 c CB 0.221 42.758 42.510 0.046 0.000 2.391 24 c HN 0.853 nan 8.230 nan 0.000 0.540 25 G N 1.297 109.861 108.800 -0.393 0.000 2.428 25 G HA2 0.563 4.524 3.960 0.000 0.000 0.305 25 G HA3 0.563 4.524 3.960 0.000 0.000 0.305 25 G C -1.354 173.305 174.900 -0.402 0.000 1.260 25 G CA 0.039 44.596 45.100 -0.905 0.000 0.853 25 G HN 0.631 nan 8.290 nan 0.000 0.480 26 D N -1.658 118.561 120.400 -0.303 0.000 2.704 26 D HA 0.300 4.941 4.640 0.000 0.000 0.291 26 D C 0.585 176.954 176.300 0.116 0.000 1.610 26 D CA 0.588 54.564 54.000 -0.039 0.000 0.807 26 D CB 0.344 41.160 40.800 0.027 0.000 1.233 26 D HN 0.569 nan 8.370 nan 0.000 0.445 27 S N -0.975 114.827 115.700 0.170 0.000 2.786 27 S HA 0.328 4.798 4.470 0.000 0.000 0.307 27 S C 1.172 175.843 174.600 0.119 0.000 1.121 27 S CA -0.811 57.555 58.200 0.276 0.000 0.975 27 S CB 1.977 65.347 63.200 0.283 0.000 1.220 27 S HN 0.061 nan 8.310 nan 0.000 0.550 28 E N 1.077 121.410 120.200 0.221 0.000 2.086 28 E HA -0.153 4.197 4.350 0.000 0.000 0.200 28 E C -0.971 175.618 176.600 -0.019 0.000 1.012 28 E CA 1.786 58.245 56.400 0.099 0.000 0.812 28 E CB -1.398 28.453 29.700 0.251 0.000 0.743 28 E HN 0.484 nan 8.360 nan 0.000 0.453 29 P HA -0.121 nan 4.420 nan 0.000 0.225 29 P C 0.189 177.361 177.300 -0.213 0.000 1.148 29 P CA 1.240 64.283 63.100 -0.095 0.000 0.779 29 P CB -0.105 31.476 31.700 -0.199 0.000 0.780 30 Y N -3.021 117.257 120.300 -0.037 0.000 2.522 30 Y HA 0.094 4.645 4.550 0.000 0.000 0.277 30 Y C 2.144 177.894 175.900 -0.251 0.000 1.104 30 Y CA 0.449 58.507 58.100 -0.070 0.000 1.260 30 Y CB -0.573 37.854 38.460 -0.056 0.000 1.151 30 Y HN -0.074 nan 8.280 nan 0.000 0.539 31 c N -0.832 117.554 118.600 -0.356 0.000 3.230 31 c HA 0.514 5.084 4.570 0.000 0.000 0.300 31 c C 1.956 175.628 174.090 -0.698 0.000 1.292 31 c CA 0.307 56.137 56.329 -0.832 0.000 1.707 31 c CB -0.632 40.710 42.510 -1.947 0.000 2.181 31 c HN 0.613 nan 8.230 nan 0.000 0.655 32 G N 0.499 109.091 108.800 -0.347 0.000 3.374 32 G HA2 0.188 4.148 3.960 0.000 0.000 0.200 32 G HA3 0.188 4.148 3.960 0.000 0.000 0.200 32 G C 1.176 176.071 174.900 -0.009 0.000 1.801 32 G CA -0.138 44.959 45.100 -0.006 0.000 0.842 32 G HN 0.121 nan 8.290 nan 0.000 0.688 33 R N 0.449 120.963 120.500 0.023 0.000 2.091 33 R HA -0.081 4.259 4.340 0.000 0.000 0.238 33 R C 2.198 178.460 176.300 -0.064 0.000 1.136 33 R CA 1.889 57.989 56.100 0.000 0.000 0.959 33 R CB -1.243 29.070 30.300 0.022 0.000 0.856 33 R HN 0.523 nan 8.270 nan 0.000 0.437 34 T N -2.250 112.246 114.554 -0.097 0.000 3.273 34 T HA 0.158 4.509 4.350 0.000 0.000 0.254 34 T C 0.706 175.254 174.700 -0.253 0.000 1.002 34 T CA -0.536 61.426 62.100 -0.229 0.000 0.913 34 T CB -0.663 68.053 68.868 -0.253 0.000 1.056 34 T HN 0.135 nan 8.240 nan 0.000 0.576 35 c N 1.447 119.947 118.600 -0.168 0.000 2.536 35 c HA 0.430 5.000 4.570 0.000 0.000 0.396 35 c C 1.727 175.734 174.090 -0.138 0.000 1.279 35 c CA -0.286 55.957 56.329 -0.144 0.000 2.148 35 c CB 0.713 43.138 42.510 -0.143 0.000 2.584 35 c HN 0.826 nan 8.230 nan 0.000 0.579 36 E N 2.657 122.785 120.200 -0.120 0.000 2.206 36 E HA 0.102 4.453 4.350 0.000 0.000 0.195 36 E C 0.358 176.915 176.600 -0.072 0.000 0.935 36 E CA 0.280 56.615 56.400 -0.107 0.000 0.875 36 E CB 0.135 29.766 29.700 -0.114 0.000 0.841 36 E HN 0.923 nan 8.360 nan 0.000 0.477 37 N N -0.572 118.094 118.700 -0.057 0.000 2.416 37 N HA 0.125 4.865 4.740 0.000 0.000 0.276 37 N C -1.075 174.411 175.510 -0.040 0.000 1.261 37 N CA -0.640 52.384 53.050 -0.044 0.000 0.790 37 N CB 1.484 39.945 38.487 -0.043 0.000 1.554 37 N HN -0.196 nan 8.380 nan 0.000 0.481 38 K N 0.000 120.384 120.400 -0.028 0.000 3.419 38 K HA -0.122 4.198 4.320 0.000 0.000 0.272 38 K C -0.760 175.834 176.600 -0.009 0.000 0.973 38 K CA 0.314 56.593 56.287 -0.013 0.000 0.749 38 K CB -2.395 30.086 32.500 -0.032 0.000 1.403 38 K HN 0.677 nan 8.250 nan 0.000 0.456 39 c N -0.239 118.362 118.600 0.002 0.000 2.351 39 c HA 0.383 4.953 4.570 0.000 0.000 0.359 39 c C 2.162 176.319 174.090 0.111 0.000 1.193 39 c CA -0.962 55.354 56.329 -0.022 0.000 2.270 39 c CB 0.350 42.847 42.510 -0.022 0.000 2.369 39 c HN 0.656 nan 8.230 nan 0.000 0.553 40 W N 1.541 122.874 121.300 0.055 0.000 2.325 40 W HA -0.143 4.517 4.660 -0.000 0.000 0.299 40 W C 2.515 179.062 176.519 0.046 0.000 1.215 40 W CA 2.024 59.401 57.345 0.053 0.000 1.244 40 W CB -1.563 27.928 29.460 0.051 0.000 1.140 40 W HN 0.854 nan 8.180 nan 0.000 0.523 41 S N -0.611 115.247 115.700 0.262 0.000 2.507 41 S HA 0.018 4.488 4.470 0.000 0.000 0.235 41 S C 1.870 176.539 174.600 0.115 0.000 0.988 41 S CA 1.109 59.404 58.200 0.158 0.000 0.944 41 S CB -0.702 62.565 63.200 0.112 0.000 0.762 41 S HN 0.156 nan 8.310 nan 0.000 0.526 42 G N 0.634 109.504 108.800 0.116 0.000 2.985 42 G HA2 0.106 4.066 3.960 0.000 0.000 0.209 42 G HA3 0.106 4.066 3.960 0.000 0.000 0.209 42 G C 0.185 175.141 174.900 0.094 0.000 1.165 42 G CA -0.466 44.685 45.100 0.084 0.000 0.776 42 G HN 0.635 nan 8.290 nan 0.000 0.541 43 E N 1.019 121.293 120.200 0.124 0.000 2.452 43 E HA 0.112 4.463 4.350 0.000 0.000 0.261 43 E C 0.310 176.959 176.600 0.081 0.000 0.987 43 E CA -0.443 56.032 56.400 0.125 0.000 0.926 43 E CB 0.487 30.280 29.700 0.157 0.000 0.934 43 E HN 0.200 nan 8.360 nan 0.000 0.452 44 R N 1.805 122.339 120.500 0.056 0.000 2.679 44 R HA -0.033 4.307 4.340 0.000 0.000 0.268 44 R C 1.625 177.873 176.300 -0.088 0.000 1.044 44 R CA 0.521 56.619 56.100 -0.003 0.000 1.105 44 R CB 0.419 30.712 30.300 -0.012 0.000 0.989 44 R HN 0.707 nan 8.270 nan 0.000 0.447 45 S N 0.817 116.451 115.700 -0.109 0.000 2.400 45 S HA -0.199 4.271 4.470 0.000 0.000 0.232 45 S C 1.084 175.439 174.600 -0.408 0.000 1.025 45 S CA 1.611 59.702 58.200 -0.181 0.000 0.993 45 S CB -0.287 62.863 63.200 -0.082 0.000 0.808 45 S HN 0.825 nan 8.310 nan 0.000 0.478 46 D N 0.039 120.273 120.400 -0.276 0.000 2.340 46 D HA -0.044 4.596 4.640 0.000 0.000 0.220 46 D C 0.216 176.463 176.300 -0.088 0.000 1.039 46 D CA 0.099 53.982 54.000 -0.195 0.000 0.866 46 D CB -0.918 39.897 40.800 0.026 0.000 0.913 46 D HN 0.528 nan 8.370 nan 0.000 0.523 47 H N -0.958 118.212 119.070 0.168 0.000 2.861 47 H HA -0.157 4.400 4.556 0.000 0.000 0.289 47 H C -0.200 175.243 175.328 0.192 0.000 1.176 47 H CA 0.703 56.868 56.048 0.194 0.000 1.146 47 H CB -1.705 28.202 29.762 0.242 0.000 1.330 47 H HN 0.318 nan 8.280 nan 0.000 0.379 48 R N 0.581 121.088 120.500 0.012 0.000 2.582 48 R HA 0.450 4.790 4.340 0.000 0.000 0.271 48 R C 0.968 177.166 176.300 -0.169 0.000 1.078 48 R CA 0.604 56.482 56.100 -0.369 0.000 1.127 48 R CB 1.372 31.428 30.300 -0.407 0.000 1.038 48 R HN 0.506 nan 8.270 nan 0.000 0.500 49 c N -1.990 116.484 118.600 -0.210 0.000 3.340 49 c HA 0.940 5.510 4.570 0.000 0.000 0.333 49 c C 0.308 174.369 174.090 -0.048 0.000 1.464 49 c CA -0.104 56.198 56.329 -0.044 0.000 1.337 49 c CB 0.988 43.474 42.510 -0.039 0.000 1.740 49 c HN 1.043 nan 8.230 nan 0.000 0.450 50 G N -0.612 108.286 108.800 0.164 0.000 2.603 50 G HA2 0.438 4.399 3.960 0.000 0.000 0.686 50 G HA3 0.438 4.399 3.960 0.000 0.000 0.686 50 G C 0.562 175.531 174.900 0.114 0.000 1.286 50 G CA 0.278 45.486 45.100 0.180 0.000 0.871 50 G HN 2.414 nan 8.290 nan 0.000 0.568 51 A N -0.121 122.750 122.820 0.085 0.000 1.927 51 A HA 0.178 4.499 4.320 0.000 0.000 0.220 51 A C 2.980 180.568 177.584 0.006 0.000 1.185 51 A CA 3.783 55.841 52.037 0.034 0.000 0.639 51 A CB -0.988 18.027 19.000 0.025 0.000 0.820 51 A HN 2.559 nan 8.150 nan 0.000 0.451 52 A N -0.658 122.156 122.820 -0.010 0.000 2.125 52 A HA 0.125 4.446 4.320 0.000 0.000 0.219 52 A C 1.536 179.102 177.584 -0.029 0.000 1.156 52 A CA 1.757 53.779 52.037 -0.023 0.000 0.671 52 A CB -0.694 18.282 19.000 -0.039 0.000 0.794 52 A HN 1.276 nan 8.150 nan 0.000 0.459 53 V N -5.463 114.435 119.914 -0.027 0.000 2.991 53 V HA 0.631 4.752 4.120 0.000 0.000 0.355 53 V C 0.856 176.945 176.094 -0.008 0.000 1.384 53 V CA 0.168 62.452 62.300 -0.027 0.000 1.171 53 V CB -0.734 31.058 31.823 -0.051 0.000 1.190 53 V HN 1.363 nan 8.190 nan 0.000 0.540 54 G N 1.224 110.022 108.800 -0.004 0.000 2.147 54 G HA2 -0.293 3.668 3.960 0.000 0.000 0.244 54 G HA3 -0.293 3.668 3.960 0.000 0.000 0.244 54 G C 0.189 175.084 174.900 -0.009 0.000 1.005 54 G CA 0.104 45.200 45.100 -0.008 0.000 0.713 54 G HN 0.844 nan 8.290 nan 0.000 0.515 55 N N -1.144 117.569 118.700 0.022 0.000 2.696 55 N HA -0.123 4.617 4.740 0.000 0.000 0.256 55 N C -1.705 173.812 175.510 0.013 0.000 1.031 55 N CA 1.475 54.535 53.050 0.017 0.000 0.730 55 N CB -0.804 37.586 38.487 -0.161 0.000 0.894 55 N HN 0.631 nan 8.380 nan 0.000 0.544 56 P HA 0.218 nan 4.420 nan 0.000 0.273 56 P C -2.354 175.050 177.300 0.173 0.000 1.250 56 P CA -0.714 62.440 63.100 0.090 0.000 0.793 56 P CB 0.471 32.216 31.700 0.075 0.000 1.011 57 P HA 0.219 nan 4.420 nan 0.000 0.282 57 P C -0.543 176.896 177.300 0.232 0.000 1.287 57 P CA -0.212 63.018 63.100 0.216 0.000 0.792 57 P CB 0.765 32.558 31.700 0.155 0.000 1.163 58 c N -1.450 117.303 118.600 0.255 0.000 2.822 58 c HA 0.774 5.344 4.570 0.000 0.000 0.341 58 c C 1.240 175.481 174.090 0.253 0.000 1.301 58 c CA -0.198 56.251 56.329 0.200 0.000 1.706 58 c CB 1.423 44.019 42.510 0.143 0.000 2.178 58 c HN 0.730 nan 8.230 nan 0.000 0.481 59 G N -0.349 108.530 108.800 0.131 0.000 2.525 59 G HA2 0.425 4.386 3.960 0.000 0.000 0.287 59 G HA3 0.425 4.386 3.960 0.000 0.000 0.287 59 G C -0.661 174.063 174.900 -0.294 0.000 1.350 59 G CA -0.167 44.945 45.100 0.020 0.000 1.039 59 G HN 0.846 nan 8.290 nan 0.000 0.513 60 Q N -0.151 119.131 119.800 -0.864 0.000 2.300 60 Q HA 0.109 4.449 4.340 0.000 0.000 0.280 60 Q C -0.295 175.412 176.000 -0.488 0.000 1.033 60 Q CA 0.331 55.406 55.803 -1.213 0.000 0.903 60 Q CB 0.183 28.060 28.738 -1.435 0.000 1.195 60 Q HN 0.562 nan 8.270 nan 0.000 0.386 61 D N 2.219 122.455 120.400 -0.273 0.000 2.911 61 D HA -0.210 4.430 4.640 0.000 0.000 0.227 61 D C -0.878 175.360 176.300 -0.104 0.000 1.164 61 D CA 1.128 55.053 54.000 -0.126 0.000 0.782 61 D CB -0.646 40.071 40.800 -0.138 0.000 1.094 61 D HN 0.595 nan 8.370 nan 0.000 0.425 62 R N -0.803 119.644 120.500 -0.088 0.000 2.750 62 R HA 0.745 5.085 4.340 0.000 0.000 0.281 62 R C -0.568 175.727 176.300 -0.007 0.000 0.972 62 R CA -0.555 55.489 56.100 -0.094 0.000 0.912 62 R CB 2.109 32.332 30.300 -0.129 0.000 1.187 62 R HN 0.073 nan 8.270 nan 0.000 0.464 63 c N 0.151 118.745 118.600 -0.010 0.000 2.971 63 c HA 0.504 5.074 4.570 0.000 0.000 0.310 63 c C -0.175 173.924 174.090 0.015 0.000 1.285 63 c CA -0.962 55.392 56.329 0.041 0.000 1.593 63 c CB 1.769 44.325 42.510 0.077 0.000 2.076 63 c HN 0.904 nan 8.230 nan 0.000 0.472 64 c N 3.317 121.851 118.600 -0.111 0.000 2.225 64 c HA 0.616 5.186 4.570 0.000 0.000 0.328 64 c C 0.953 174.944 174.090 -0.166 0.000 1.187 64 c CA -0.078 56.086 56.329 -0.274 0.000 1.665 64 c CB -1.480 40.417 42.510 -1.021 0.000 2.253 64 c HN 1.048 nan 8.230 nan 0.000 0.497 65 S N 4.249 119.992 115.700 0.072 0.000 2.584 65 S HA 0.143 4.613 4.470 0.000 0.000 0.270 65 S C 1.248 175.804 174.600 -0.074 0.000 1.346 65 S CA 0.036 58.273 58.200 0.062 0.000 1.018 65 S CB 1.014 64.321 63.200 0.178 0.000 0.899 65 S HN 1.526 nan 8.310 nan 0.000 0.542 66 V N -0.811 118.995 119.914 -0.179 0.000 3.026 66 V HA -0.097 4.024 4.120 0.000 0.000 0.265 66 V C 1.634 177.550 176.094 -0.297 0.000 1.121 66 V CA 1.382 63.528 62.300 -0.258 0.000 1.142 66 V CB -1.603 30.027 31.823 -0.322 0.000 0.730 66 V HN 0.938 nan 8.190 nan 0.000 0.503 67 H N 1.256 120.359 119.070 0.055 0.000 2.539 67 H HA 0.355 4.911 4.556 0.001 0.000 0.267 67 H C 1.915 177.305 175.328 0.103 0.000 0.982 67 H CA 0.595 56.721 56.048 0.130 0.000 1.146 67 H CB 0.355 30.239 29.762 0.204 0.000 1.382 67 H HN 0.651 nan 8.280 nan 0.000 0.577 68 G N 0.551 109.356 108.800 0.009 0.000 2.204 68 G HA2 -0.219 3.742 3.960 0.000 0.000 0.244 68 G HA3 -0.219 3.742 3.960 0.000 0.000 0.244 68 G C -0.843 173.697 174.900 -0.599 0.000 1.062 68 G CA -0.147 44.790 45.100 -0.272 0.000 0.798 68 G HN 0.329 nan 8.290 nan 0.000 0.496 69 W N -1.124 120.246 121.300 0.117 0.000 2.998 69 W HA 0.603 5.264 4.660 0.000 0.000 0.335 69 W C 0.396 177.031 176.519 0.193 0.000 1.110 69 W CA -1.290 56.167 57.345 0.186 0.000 1.230 69 W CB 1.164 30.792 29.460 0.280 0.000 1.405 69 W HN 0.282 nan 8.180 nan 0.000 0.493 70 c N 2.568 121.360 118.600 0.320 0.000 2.536 70 c HA 0.942 5.513 4.570 0.000 0.000 0.396 70 c C 0.905 174.855 174.090 -0.234 0.000 1.279 70 c CA 0.325 56.707 56.329 0.088 0.000 2.148 70 c CB -0.162 42.397 42.510 0.082 0.000 2.584 70 c HN 0.859 nan 8.230 nan 0.000 0.579 71 G N 1.241 109.654 108.800 -0.645 0.000 2.349 71 G HA2 0.586 4.547 3.960 0.000 0.000 0.294 71 G HA3 0.586 4.547 3.960 0.000 0.000 0.294 71 G C -0.949 173.436 174.900 -0.858 0.000 1.380 71 G CA 0.022 44.406 45.100 -1.192 0.000 0.811 71 G HN 1.025 nan 8.290 nan 0.000 0.519 72 G N -1.743 106.710 108.800 -0.579 0.000 2.471 72 G HA2 0.932 4.893 3.960 0.000 0.000 0.332 72 G HA3 0.932 4.893 3.960 0.000 0.000 0.332 72 G C 0.527 175.459 174.900 0.052 0.000 1.176 72 G CA 0.484 45.475 45.100 -0.183 0.000 0.949 72 G HN 2.302 nan 8.290 nan 0.000 0.488 73 G N 0.337 109.183 108.800 0.077 0.000 2.685 73 G HA2 -0.224 3.736 3.960 0.000 0.000 0.387 73 G HA3 -0.224 3.736 3.960 0.000 0.000 0.387 73 G C 0.675 175.658 174.900 0.138 0.000 1.324 73 G CA 0.293 45.456 45.100 0.104 0.000 0.878 73 G HN 0.777 nan 8.290 nan 0.000 0.527 74 N N 0.032 118.785 118.700 0.089 0.000 2.205 74 N HA -0.044 4.696 4.740 0.000 0.000 0.186 74 N C 1.624 177.167 175.510 0.056 0.000 1.015 74 N CA 1.659 54.747 53.050 0.064 0.000 0.862 74 N CB -0.056 38.452 38.487 0.035 0.000 0.986 74 N HN 0.505 nan 8.380 nan 0.000 0.429 75 D N -1.439 118.990 120.400 0.048 0.000 2.310 75 D HA -0.082 4.559 4.640 0.000 0.000 0.212 75 D C 0.791 176.964 176.300 -0.213 0.000 0.965 75 D CA 0.921 54.859 54.000 -0.103 0.000 0.879 75 D CB 0.117 40.779 40.800 -0.230 0.000 0.921 75 D HN 0.471 nan 8.370 nan 0.000 0.510 76 Y N -1.432 118.891 120.300 0.039 0.000 2.664 76 Y HA 0.115 4.665 4.550 0.000 0.000 0.278 76 Y C 2.286 178.196 175.900 0.016 0.000 1.130 76 Y CA -0.032 58.091 58.100 0.039 0.000 1.260 76 Y CB 0.052 38.531 38.460 0.031 0.000 1.369 76 Y HN -0.039 nan 8.280 nan 0.000 0.499 77 c N 0.075 118.785 118.600 0.184 0.000 2.590 77 c HA 0.126 4.696 4.570 0.000 0.000 0.272 77 c C 1.441 175.572 174.090 0.070 0.000 1.338 77 c CA 0.156 56.550 56.329 0.107 0.000 1.746 77 c CB -1.035 41.530 42.510 0.091 0.000 2.020 77 c HN 0.456 nan 8.230 nan 0.000 0.531 78 S N 1.210 116.946 115.700 0.059 0.000 2.584 78 S HA 0.437 4.907 4.470 0.000 0.000 0.270 78 S C 0.495 175.112 174.600 0.029 0.000 1.346 78 S CA 0.154 58.377 58.200 0.039 0.000 1.018 78 S CB 0.512 63.730 63.200 0.030 0.000 0.899 78 S HN 0.555 nan 8.310 nan 0.000 0.542 79 G N 0.087 108.902 108.800 0.024 0.000 2.353 79 G HA2 0.453 4.413 3.960 0.000 0.000 0.239 79 G HA3 0.453 4.413 3.960 0.000 0.000 0.239 79 G C 1.119 176.025 174.900 0.009 0.000 1.295 79 G CA -0.168 44.943 45.100 0.017 0.000 0.884 79 G HN 2.008 nan 8.290 nan 0.000 0.537 80 G N 1.765 110.565 108.800 0.001 0.000 2.527 80 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 80 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 80 G C 1.307 176.192 174.900 -0.024 0.000 1.177 80 G CA 0.675 45.770 45.100 -0.008 0.000 0.695 80 G HN 0.699 nan 8.290 nan 0.000 0.517 81 K N -0.334 120.058 120.400 -0.013 0.000 2.379 81 K HA 0.325 4.645 4.320 0.000 0.000 0.194 81 K C 0.723 177.303 176.600 -0.032 0.000 1.031 81 K CA 0.525 56.797 56.287 -0.025 0.000 1.037 81 K CB 0.856 33.358 32.500 0.003 0.000 0.824 81 K HN 0.409 nan 8.250 nan 0.000 0.516 82 c N 1.096 119.689 118.600 -0.011 0.000 2.376 82 c HA 0.226 4.796 4.570 0.000 0.000 0.335 82 c C 1.517 175.594 174.090 -0.023 0.000 1.229 82 c CA -0.432 55.895 56.329 -0.004 0.000 1.867 82 c CB 1.403 43.931 42.510 0.030 0.000 2.319 82 c HN 0.502 nan 8.230 nan 0.000 0.515 83 Q N 1.973 121.741 119.800 -0.053 0.000 2.462 83 Q HA 0.228 4.568 4.340 0.000 0.000 0.224 83 Q C -0.868 175.185 176.000 0.088 0.000 0.911 83 Q CA 0.591 56.377 55.803 -0.028 0.000 0.925 83 Q CB 0.675 29.349 28.738 -0.106 0.000 1.063 83 Q HN 0.877 nan 8.270 nan 0.000 0.572 84 Y N -3.403 116.920 120.300 0.038 0.000 2.677 84 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 84 Y C -0.999 174.936 175.900 0.057 0.000 1.196 84 Y CA -1.428 56.695 58.100 0.038 0.000 1.059 84 Y CB 0.476 38.953 38.460 0.028 0.000 1.315 84 Y HN 0.084 nan 8.280 nan 0.000 0.455 85 R N -0.520 120.178 120.500 0.329 0.000 3.333 85 R HA -0.156 4.184 4.340 0.000 0.000 0.256 85 R C -1.171 175.220 176.300 0.152 0.000 1.010 85 R CA 0.854 57.096 56.100 0.237 0.000 0.680 85 R CB -2.209 28.280 30.300 0.314 0.000 1.102 85 R HN 0.682 nan 8.270 nan 0.000 0.440 86 c N 0.215 118.887 118.600 0.120 0.000 2.514 86 c HA 0.211 4.781 4.570 0.000 0.000 0.392 86 c C 1.490 175.629 174.090 0.082 0.000 1.294 86 c CA -0.494 55.888 56.329 0.088 0.000 1.957 86 c CB 1.515 44.069 42.510 0.072 0.000 2.541 86 c HN 0.434 nan 8.230 nan 0.000 0.569 87 S N 2.217 117.961 115.700 0.074 0.000 3.697 87 S HA 0.256 4.727 4.470 0.000 0.000 0.207 87 S C 0.924 175.556 174.600 0.053 0.000 1.459 87 S CA 0.160 58.400 58.200 0.066 0.000 1.122 87 S CB -0.458 62.775 63.200 0.055 0.000 1.311 87 S HN 1.052 nan 8.310 nan 0.000 0.487 88 S N -0.695 115.035 115.700 0.051 0.000 7.248 88 S HA 0.164 4.634 4.470 0.000 0.000 0.048 88 S C 0.038 174.662 174.600 0.040 0.000 1.475 88 S CA -0.074 58.151 58.200 0.041 0.000 1.051 88 S CB 0.012 63.235 63.200 0.040 0.000 1.151 88 S HN 0.582 nan 8.310 nan 0.000 0.540 89 S N 0.000 115.726 115.700 0.044 0.000 2.498 89 S HA 0.000 4.470 4.470 0.000 0.000 0.327 89 S CA 0.000 58.226 58.200 0.043 0.000 1.107 89 S CB 0.000 63.224 63.200 0.040 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517