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 1hb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.650 174.600 0.083 0.000 1.055 1 S CA 0.000 58.230 58.200 0.050 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 Q N 3.111 122.945 119.800 0.057 0.000 2.124 2 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 2 Q C 1.978 178.069 176.000 0.152 0.000 0.977 2 Q CA 2.200 58.060 55.803 0.095 0.000 0.850 2 Q CB -0.548 28.214 28.738 0.041 0.000 0.901 2 Q HN 0.586 nan 8.270 nan 0.000 0.429 3 A N 0.401 123.279 122.820 0.098 0.000 1.883 3 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 3 A C 1.927 179.569 177.584 0.097 0.000 1.186 3 A CA 1.796 53.883 52.037 0.083 0.000 0.624 3 A CB -0.655 18.378 19.000 0.054 0.000 0.822 3 A HN 0.585 nan 8.150 nan 0.000 0.444 4 E N -1.473 118.794 120.200 0.112 0.000 2.110 4 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 4 E C 1.749 178.451 176.600 0.170 0.000 0.988 4 E CA 1.238 57.709 56.400 0.118 0.000 0.804 4 E CB -0.280 29.489 29.700 0.115 0.000 0.745 4 E HN 0.695 nan 8.360 nan 0.000 0.458 5 F N 2.480 122.470 119.950 0.067 0.000 2.102 5 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 5 F C 1.667 177.519 175.800 0.087 0.000 1.105 5 F CA 1.586 59.635 58.000 0.083 0.000 1.239 5 F CB -0.075 38.920 39.000 -0.007 0.000 0.991 5 F HN -0.117 nan 8.300 nan 0.000 0.474 6 D N 0.397 120.821 120.400 0.041 0.000 2.178 6 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 6 D C 2.164 178.428 176.300 -0.060 0.000 0.980 6 D CA 1.251 55.219 54.000 -0.052 0.000 0.842 6 D CB -0.380 40.455 40.800 0.059 0.000 0.948 6 D HN 0.385 nan 8.370 nan 0.000 0.472 7 K N 0.763 121.157 120.400 -0.010 0.000 2.062 7 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 7 K C 2.053 178.648 176.600 -0.010 0.000 1.051 7 K CA 1.067 57.351 56.287 -0.005 0.000 0.941 7 K CB 0.022 32.531 32.500 0.014 0.000 0.719 7 K HN -0.014 nan 8.250 nan 0.000 0.440 8 A N 1.132 123.958 122.820 0.010 0.000 1.933 8 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 8 A C 2.302 179.925 177.584 0.066 0.000 1.175 8 A CA 1.804 53.870 52.037 0.048 0.000 0.628 8 A CB -0.764 18.321 19.000 0.142 0.000 0.814 8 A HN 0.481 nan 8.150 nan 0.000 0.444 9 A N -0.859 121.956 122.820 -0.007 0.000 2.019 9 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 9 A C 1.976 179.550 177.584 -0.017 0.000 1.164 9 A CA 1.676 53.694 52.037 -0.032 0.000 0.644 9 A CB -0.280 18.550 19.000 -0.284 0.000 0.805 9 A HN 0.445 nan 8.150 nan 0.000 0.449 10 E N -0.008 120.185 120.200 -0.012 0.000 2.086 10 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 10 E C 1.933 178.575 176.600 0.070 0.000 0.975 10 E CA 0.983 57.397 56.400 0.025 0.000 0.813 10 E CB -0.284 29.418 29.700 0.003 0.000 0.768 10 E HN 0.768 nan 8.360 nan 0.000 0.457 11 E N 0.603 120.815 120.200 0.020 0.000 2.106 11 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 11 E C 2.113 178.763 176.600 0.083 0.000 0.984 11 E CA 0.684 57.093 56.400 0.014 0.000 0.806 11 E CB -0.061 29.625 29.700 -0.023 0.000 0.750 11 E HN -0.010 nan 8.360 nan 0.000 0.458 12 V N 1.663 121.603 119.914 0.044 0.000 2.720 12 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 12 V C 1.649 177.767 176.094 0.040 0.000 1.082 12 V CA 1.695 64.007 62.300 0.020 0.000 1.101 12 V CB -0.286 31.520 31.823 -0.029 0.000 0.693 12 V HN 0.164 nan 8.190 nan 0.000 0.479 13 K N -0.947 119.503 120.400 0.084 0.000 2.439 13 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 13 K C 1.258 177.801 176.600 -0.095 0.000 1.041 13 K CA 0.953 57.242 56.287 0.004 0.000 0.970 13 K CB -0.060 32.441 32.500 0.002 0.000 0.773 13 K HN 0.611 nan 8.250 nan 0.000 0.479 14 H N -0.167 118.888 119.070 -0.024 0.000 2.542 14 H HA 0.202 4.759 4.556 0.000 0.000 0.283 14 H C -0.306 175.015 175.328 -0.012 0.000 1.059 14 H CA -0.328 55.710 56.048 -0.017 0.000 1.162 14 H CB 0.057 29.812 29.762 -0.012 0.000 1.539 14 H HN -0.062 nan 8.280 nan 0.000 0.543 15 L N 1.196 122.455 121.223 0.061 0.000 2.578 15 L HA -0.083 4.257 4.340 -0.000 0.000 0.279 15 L C 1.259 178.138 176.870 0.014 0.000 1.227 15 L CA 0.414 55.280 54.840 0.043 0.000 0.900 15 L CB 0.763 42.822 42.059 0.000 0.000 1.144 15 L HN 0.319 nan 8.230 nan 0.000 0.496 16 K N 0.835 121.261 120.400 0.043 0.000 2.283 16 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 16 K C 0.540 177.133 176.600 -0.012 0.000 1.048 16 K CA 1.057 57.359 56.287 0.026 0.000 0.948 16 K CB -0.050 32.482 32.500 0.053 0.000 0.742 16 K HN 0.828 nan 8.250 nan 0.000 0.458 17 T N -2.320 112.201 114.554 -0.056 0.000 2.864 17 T HA 0.246 4.596 4.350 -0.000 0.000 0.299 17 T C -1.011 173.516 174.700 -0.289 0.000 1.166 17 T CA -1.172 60.850 62.100 -0.130 0.000 1.007 17 T CB 2.063 70.886 68.868 -0.075 0.000 1.219 17 T HN -0.104 nan 8.240 nan 0.000 0.506 18 K N 2.618 122.874 120.400 -0.241 0.000 2.412 18 K HA 0.257 4.577 4.320 -0.000 0.000 0.284 18 K C -1.805 174.542 176.600 -0.421 0.000 1.046 18 K CA -1.256 54.879 56.287 -0.255 0.000 0.999 18 K CB 0.152 32.567 32.500 -0.142 0.000 0.941 18 K HN 0.454 nan 8.250 nan 0.000 0.474 19 P HA 0.087 nan 4.420 nan 0.000 0.275 19 P C -0.906 176.301 177.300 -0.155 0.000 1.266 19 P CA -0.552 62.245 63.100 -0.506 0.000 0.793 19 P CB 0.613 32.140 31.700 -0.289 0.000 1.074 20 A N 0.240 123.058 122.820 -0.004 0.000 2.425 20 A HA 0.027 4.347 4.320 -0.000 0.000 0.242 20 A C 1.352 178.959 177.584 0.040 0.000 1.077 20 A CA 0.233 52.293 52.037 0.038 0.000 0.781 20 A CB -0.663 18.387 19.000 0.084 0.000 1.020 20 A HN 0.648 nan 8.150 nan 0.000 0.494 21 D N 0.129 120.554 120.400 0.042 0.000 2.116 21 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 21 D C 1.772 178.126 176.300 0.091 0.000 0.998 21 D CA 2.098 56.132 54.000 0.056 0.000 0.836 21 D CB 0.151 40.982 40.800 0.051 0.000 0.951 21 D HN 0.662 nan 8.370 nan 0.000 0.449 22 E N 0.505 120.764 120.200 0.098 0.000 2.204 22 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 22 E C 1.890 178.593 176.600 0.172 0.000 0.989 22 E CA 0.829 57.311 56.400 0.135 0.000 0.824 22 E CB -0.549 29.221 29.700 0.117 0.000 0.756 22 E HN 0.552 nan 8.360 nan 0.000 0.477 23 E N 0.522 120.799 120.200 0.127 0.000 2.072 23 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 23 E C 2.106 178.806 176.600 0.167 0.000 0.982 23 E CA 0.739 57.211 56.400 0.119 0.000 0.803 23 E CB -0.170 29.584 29.700 0.091 0.000 0.755 23 E HN 0.120 nan 8.360 nan 0.000 0.453 24 M N 1.041 120.720 119.600 0.131 0.000 2.117 24 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 24 M C 1.968 178.403 176.300 0.224 0.000 1.065 24 M CA 1.572 56.953 55.300 0.136 0.000 1.114 24 M CB -0.335 32.311 32.600 0.077 0.000 1.361 24 M HN 0.144 nan 8.290 nan 0.000 0.408 25 L N -0.891 120.470 121.223 0.230 0.000 2.141 25 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 25 L C 2.432 179.518 176.870 0.361 0.000 1.094 25 L CA 0.886 55.895 54.840 0.281 0.000 0.763 25 L CB -0.813 41.379 42.059 0.221 0.000 0.908 25 L HN 0.205 nan 8.230 nan 0.000 0.437 26 F N 0.707 120.788 119.950 0.218 0.000 2.102 26 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 26 F C 2.361 178.351 175.800 0.318 0.000 1.105 26 F CA 1.413 59.572 58.000 0.266 0.000 1.239 26 F CB -0.001 39.069 39.000 0.117 0.000 0.991 26 F HN -0.124 nan 8.300 nan 0.000 0.474 27 I N -0.320 120.548 120.570 0.497 0.000 2.179 27 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 27 I C 2.336 178.711 176.117 0.431 0.000 1.088 27 I CA 1.608 63.143 61.300 0.391 0.000 1.357 27 I CB -1.683 36.437 38.000 0.201 0.000 1.051 27 I HN 0.265 nan 8.210 nan 0.000 0.409 28 Y N 2.505 122.953 120.300 0.246 0.000 2.114 28 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 28 Y C 2.978 178.935 175.900 0.094 0.000 1.143 28 Y CA 2.478 60.680 58.100 0.169 0.000 1.135 28 Y CB -0.463 38.062 38.460 0.108 0.000 0.980 28 Y HN 0.279 nan 8.280 nan 0.000 0.499 29 S N -0.855 114.871 115.700 0.043 0.000 2.370 29 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 29 S C 1.667 176.048 174.600 -0.366 0.000 1.033 29 S CA 1.815 59.907 58.200 -0.181 0.000 1.011 29 S CB -1.074 62.127 63.200 0.001 0.000 0.852 29 S HN 0.681 nan 8.310 nan 0.000 0.457 30 H N -0.573 118.400 119.070 -0.162 0.000 2.462 30 H HA 0.119 4.675 4.556 -0.000 0.000 0.292 30 H C 1.810 177.084 175.328 -0.089 0.000 1.049 30 H CA 1.353 57.343 56.048 -0.098 0.000 1.334 30 H CB -0.463 29.316 29.762 0.028 0.000 1.404 30 H HN 0.586 nan 8.280 nan 0.000 0.544 31 Y N 1.839 122.111 120.300 -0.048 0.000 2.163 31 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 31 Y C 1.796 177.445 175.900 -0.419 0.000 1.136 31 Y CA 1.281 59.254 58.100 -0.213 0.000 1.147 31 Y CB 0.125 38.483 38.460 -0.171 0.000 0.987 31 Y HN -0.095 nan 8.280 nan 0.000 0.509 32 K N 0.033 119.934 120.400 -0.833 0.000 2.097 32 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 32 K C 2.058 178.112 176.600 -0.911 0.000 1.050 32 K CA 1.453 57.005 56.287 -1.224 0.000 0.938 32 K CB -0.569 30.548 32.500 -2.305 0.000 0.718 32 K HN 0.356 nan 8.250 nan 0.000 0.442 33 Q N 0.776 120.162 119.800 -0.689 0.000 2.167 33 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 33 Q C 1.680 177.496 176.000 -0.305 0.000 0.970 33 Q CA 1.627 57.271 55.803 -0.264 0.000 0.855 33 Q CB -0.185 28.423 28.738 -0.217 0.000 0.911 33 Q HN 0.286 nan 8.270 nan 0.000 0.438 34 A N -1.048 121.496 122.820 -0.461 0.000 2.072 34 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 34 A C 2.022 179.219 177.584 -0.645 0.000 1.156 34 A CA 1.464 53.140 52.037 -0.603 0.000 0.701 34 A CB -0.392 18.049 19.000 -0.932 0.000 0.816 34 A HN 0.558 nan 8.150 nan 0.000 0.458 35 T N -4.362 109.817 114.554 -0.625 0.000 3.045 35 T HA 0.093 4.443 4.350 -0.000 0.000 0.239 35 T C 1.591 176.116 174.700 -0.292 0.000 1.008 35 T CA 1.144 62.950 62.100 -0.491 0.000 1.143 35 T CB -0.292 68.195 68.868 -0.635 0.000 0.894 35 T HN -0.018 nan 8.240 nan 0.000 0.451 36 V N 1.165 120.925 119.914 -0.256 0.000 2.575 36 V HA 0.511 4.631 4.120 -0.000 0.000 0.242 36 V C 1.820 177.918 176.094 0.007 0.000 1.045 36 V CA 1.112 63.378 62.300 -0.057 0.000 1.065 36 V CB -0.704 31.181 31.823 0.103 0.000 0.717 36 V HN 1.059 nan 8.190 nan 0.000 0.467 37 G N 0.125 108.934 108.800 0.016 0.000 2.418 37 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 37 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 37 G C -1.150 173.844 174.900 0.157 0.000 1.202 37 G CA -0.240 44.875 45.100 0.026 0.000 1.061 37 G HN 0.240 nan 8.290 nan 0.000 0.563 38 D N 0.498 120.913 120.400 0.026 0.000 2.472 38 D HA 0.249 4.889 4.640 -0.000 0.000 0.237 38 D C 1.037 177.184 176.300 -0.256 0.000 1.141 38 D CA 0.241 54.186 54.000 -0.092 0.000 0.875 38 D CB 0.947 41.668 40.800 -0.131 0.000 1.192 38 D HN 0.643 nan 8.370 nan 0.000 0.450 39 I N 2.238 122.323 120.570 -0.808 0.000 2.826 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.295 39 I C 0.746 176.432 176.117 -0.719 0.000 1.213 39 I CA 0.305 60.670 61.300 -1.557 0.000 1.436 39 I CB 0.270 37.096 38.000 -1.957 0.000 1.348 39 I HN 0.338 nan 8.210 nan 0.000 0.570 40 N N 4.479 122.869 118.700 -0.516 0.000 2.377 40 N HA 0.094 4.834 4.740 -0.000 0.000 0.259 40 N C -0.565 174.929 175.510 -0.027 0.000 1.332 40 N CA -0.274 52.678 53.050 -0.163 0.000 0.877 40 N CB 0.271 38.729 38.487 -0.049 0.000 1.299 40 N HN 0.591 nan 8.380 nan 0.000 0.501 41 T N -2.940 111.622 114.554 0.013 0.000 2.926 41 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 41 T C -0.420 174.495 174.700 0.358 0.000 1.054 41 T CA -0.685 61.543 62.100 0.212 0.000 1.015 41 T CB 2.119 71.183 68.868 0.326 0.000 1.167 41 T HN -0.095 nan 8.240 nan 0.000 0.526 42 E N 1.176 121.498 120.200 0.202 0.000 2.283 42 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 42 E C 0.049 176.504 176.600 -0.241 0.000 1.027 42 E CA -0.440 55.969 56.400 0.016 0.000 0.843 42 E CB 1.389 31.068 29.700 -0.035 0.000 1.062 42 E HN 0.539 nan 8.360 nan 0.000 0.401 43 R N 3.550 123.533 120.500 -0.863 0.000 2.522 43 R HA 0.087 4.427 4.340 -0.000 0.000 0.284 43 R C -2.017 173.912 176.300 -0.618 0.000 1.032 43 R CA -0.986 54.189 56.100 -1.541 0.000 1.049 43 R CB 0.062 29.300 30.300 -1.770 0.000 0.956 43 R HN 0.186 nan 8.270 nan 0.000 0.422 44 P HA 0.113 nan 4.420 nan 0.000 0.269 44 P C -0.506 176.668 177.300 -0.210 0.000 1.217 44 P CA -0.228 62.755 63.100 -0.195 0.000 0.783 44 P CB 0.904 32.544 31.700 -0.100 0.000 0.898 45 G N -0.563 108.135 108.800 -0.170 0.000 3.209 45 G HA2 0.659 4.619 3.960 -0.000 0.000 0.236 45 G HA3 0.659 4.619 3.960 -0.000 0.000 0.236 45 G C -0.410 174.375 174.900 -0.191 0.000 1.329 45 G CA -0.847 44.156 45.100 -0.163 0.000 1.015 45 G HN 0.512 nan 8.290 nan 0.000 0.571 46 M N -2.050 117.453 119.600 -0.161 0.000 7.319 46 M HA -0.242 4.238 4.480 -0.000 0.000 0.213 46 M C 1.007 177.086 176.300 -0.369 0.000 0.480 46 M CA 1.521 56.712 55.300 -0.181 0.000 1.311 46 M CB -1.078 31.431 32.600 -0.150 0.000 0.421 46 M HN 0.271 nan 8.290 nan 0.000 0.606 47 L N 0.319 121.289 121.223 -0.421 0.000 2.688 47 L HA 0.143 4.483 4.340 -0.000 0.000 0.234 47 L C 0.410 176.731 176.870 -0.915 0.000 1.192 47 L CA -0.087 54.288 54.840 -0.775 0.000 0.984 47 L CB -0.653 41.233 42.059 -0.289 0.000 1.232 47 L HN 0.426 nan 8.230 nan 0.000 0.465 48 D N -0.014 119.986 120.400 -0.667 0.000 2.619 48 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 48 D C 1.022 177.100 176.300 -0.370 0.000 1.133 48 D CA -0.246 53.516 54.000 -0.397 0.000 1.017 48 D CB 0.160 40.832 40.800 -0.213 0.000 1.077 48 D HN 0.014 nan 8.370 nan 0.000 0.503 49 F N 1.066 121.015 119.950 -0.002 0.000 2.325 49 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 49 F C 2.372 178.179 175.800 0.011 0.000 1.090 49 F CA 0.553 58.556 58.000 0.006 0.000 1.392 49 F CB -0.284 38.719 39.000 0.006 0.000 1.053 49 F HN 0.265 nan 8.300 nan 0.000 0.521 50 K N 0.529 120.997 120.400 0.113 0.000 2.026 50 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 50 K C 2.445 179.061 176.600 0.026 0.000 1.048 50 K CA 1.499 57.822 56.287 0.060 0.000 0.929 50 K CB -0.738 31.774 32.500 0.020 0.000 0.713 50 K HN 0.294 nan 8.250 nan 0.000 0.439 51 G N 0.961 109.766 108.800 0.007 0.000 2.422 51 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 51 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 51 G C 1.271 176.231 174.900 0.101 0.000 1.140 51 G CA 0.600 45.714 45.100 0.022 0.000 0.775 51 G HN 0.288 nan 8.290 nan 0.000 0.545 52 K N 0.476 120.934 120.400 0.097 0.000 2.097 52 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 52 K C 2.932 179.670 176.600 0.229 0.000 1.050 52 K CA 0.882 57.264 56.287 0.159 0.000 0.938 52 K CB -0.160 32.431 32.500 0.152 0.000 0.718 52 K HN 0.255 nan 8.250 nan 0.000 0.442 53 A N 1.855 124.783 122.820 0.180 0.000 1.902 53 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 53 A C 1.898 179.582 177.584 0.167 0.000 1.181 53 A CA 1.509 53.644 52.037 0.163 0.000 0.623 53 A CB -0.254 18.818 19.000 0.121 0.000 0.818 53 A HN 0.168 nan 8.150 nan 0.000 0.443 54 K N -2.007 118.450 120.400 0.095 0.000 2.057 54 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 54 K C 1.840 178.633 176.600 0.322 0.000 1.050 54 K CA 1.483 57.779 56.287 0.014 0.000 0.935 54 K CB -0.274 31.907 32.500 -0.530 0.000 0.715 54 K HN 0.690 nan 8.250 nan 0.000 0.439 55 W N 2.790 124.201 121.300 0.185 0.000 2.335 55 W HA -0.231 4.429 4.660 0.000 0.000 0.311 55 W C 1.472 178.116 176.519 0.208 0.000 1.213 55 W CA 1.683 59.183 57.345 0.259 0.000 1.274 55 W CB -0.068 29.475 29.460 0.138 0.000 1.148 55 W HN 0.085 nan 8.180 nan 0.000 0.498 56 D N -0.087 120.608 120.400 0.491 0.000 2.144 56 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 56 D C 2.235 178.628 176.300 0.155 0.000 0.984 56 D CA 1.940 56.134 54.000 0.324 0.000 0.834 56 D CB -0.956 40.020 40.800 0.294 0.000 0.955 56 D HN 0.253 nan 8.370 nan 0.000 0.465 57 A N 0.379 123.320 122.820 0.202 0.000 1.930 57 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 57 A C 2.079 179.758 177.584 0.157 0.000 1.175 57 A CA 1.179 53.321 52.037 0.176 0.000 0.627 57 A CB -0.980 18.158 19.000 0.231 0.000 0.815 57 A HN 0.352 nan 8.150 nan 0.000 0.443 58 W N 1.536 122.806 121.300 -0.050 0.000 2.381 58 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 58 W C 1.743 178.079 176.519 -0.306 0.000 1.205 58 W CA 1.347 58.578 57.345 -0.190 0.000 1.285 58 W CB -0.930 28.426 29.460 -0.173 0.000 1.133 58 W HN 0.462 nan 8.180 nan 0.000 0.521 59 N N 0.481 118.958 118.700 -0.372 0.000 2.149 59 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 59 N C 1.569 176.935 175.510 -0.241 0.000 1.019 59 N CA 1.981 54.703 53.050 -0.545 0.000 0.857 59 N CB -0.382 37.715 38.487 -0.649 0.000 0.997 59 N HN 0.015 nan 8.380 nan 0.000 0.426 60 E N -0.108 120.027 120.200 -0.108 0.000 2.265 60 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 60 E C 1.379 177.935 176.600 -0.073 0.000 0.996 60 E CA 0.512 56.880 56.400 -0.054 0.000 0.832 60 E CB -0.051 29.649 29.700 0.001 0.000 0.756 60 E HN 0.550 nan 8.360 nan 0.000 0.491 61 L N 0.611 121.776 121.223 -0.096 0.000 2.592 61 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 61 L C 1.197 178.006 176.870 -0.102 0.000 1.127 61 L CA -0.159 54.611 54.840 -0.117 0.000 0.884 61 L CB -0.118 41.827 42.059 -0.191 0.000 1.065 61 L HN -0.117 nan 8.230 nan 0.000 0.457 62 K N 1.239 121.562 120.400 -0.130 0.000 2.504 62 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 62 K C 1.139 177.686 176.600 -0.088 0.000 1.025 62 K CA 1.120 57.326 56.287 -0.136 0.000 1.093 62 K CB 0.193 32.595 32.500 -0.164 0.000 0.873 62 K HN 0.271 nan 8.250 nan 0.000 0.483 63 G N 2.595 111.350 108.800 -0.076 0.000 2.213 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 63 G C 0.079 174.950 174.900 -0.048 0.000 0.991 63 G CA 0.198 45.265 45.100 -0.055 0.000 0.629 63 G HN 0.661 nan 8.290 nan 0.000 0.517 64 T N 2.421 116.941 114.554 -0.056 0.000 2.851 64 T HA 0.520 4.870 4.350 -0.000 0.000 0.298 64 T C 0.933 175.601 174.700 -0.054 0.000 0.977 64 T CA 0.552 62.622 62.100 -0.051 0.000 1.126 64 T CB 1.340 70.163 68.868 -0.074 0.000 0.916 64 T HN 1.167 nan 8.240 nan 0.000 0.529 65 S N 3.162 118.836 115.700 -0.044 0.000 2.585 65 S HA 0.214 4.684 4.470 -0.000 0.000 0.273 65 S C 1.261 175.814 174.600 -0.078 0.000 1.339 65 S CA -0.707 57.461 58.200 -0.054 0.000 1.028 65 S CB 0.843 64.020 63.200 -0.040 0.000 0.906 65 S HN 0.677 nan 8.310 nan 0.000 0.528 66 K N 0.720 121.057 120.400 -0.106 0.000 2.103 66 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 66 K C 2.086 178.590 176.600 -0.161 0.000 1.048 66 K CA 1.419 57.605 56.287 -0.168 0.000 0.930 66 K CB -0.143 32.244 32.500 -0.188 0.000 0.716 66 K HN 0.600 nan 8.250 nan 0.000 0.444 67 E N 1.196 121.335 120.200 -0.103 0.000 2.077 67 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 67 E C 1.620 178.202 176.600 -0.030 0.000 0.989 67 E CA 1.291 57.650 56.400 -0.069 0.000 0.800 67 E CB -0.093 29.582 29.700 -0.041 0.000 0.746 67 E HN 0.255 nan 8.360 nan 0.000 0.452 68 D N 0.077 120.468 120.400 -0.014 0.000 2.144 68 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 68 D C 1.794 178.137 176.300 0.071 0.000 0.978 68 D CA 1.245 55.264 54.000 0.032 0.000 0.833 68 D CB -0.223 40.595 40.800 0.030 0.000 0.961 68 D HN 0.149 nan 8.370 nan 0.000 0.470 69 A N 0.866 123.701 122.820 0.024 0.000 1.902 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 69 A C 2.284 179.939 177.584 0.118 0.000 1.181 69 A CA 1.398 53.479 52.037 0.073 0.000 0.623 69 A CB -0.548 18.393 19.000 -0.098 0.000 0.818 69 A HN 0.147 nan 8.150 nan 0.000 0.443 70 M N -0.874 118.702 119.600 -0.040 0.000 2.086 70 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 70 M C 2.333 178.780 176.300 0.246 0.000 1.067 70 M CA 2.077 57.387 55.300 0.016 0.000 1.116 70 M CB -0.381 32.111 32.600 -0.181 0.000 1.348 70 M HN 0.502 nan 8.290 nan 0.000 0.407 71 K N 0.729 121.221 120.400 0.153 0.000 2.063 71 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 71 K C 1.941 178.652 176.600 0.185 0.000 1.048 71 K CA 1.638 58.017 56.287 0.153 0.000 0.928 71 K CB -0.103 32.456 32.500 0.099 0.000 0.713 71 K HN 0.277 nan 8.250 nan 0.000 0.442 72 A N 0.236 123.182 122.820 0.209 0.000 1.930 72 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 72 A C 2.045 179.784 177.584 0.258 0.000 1.175 72 A CA 1.301 53.465 52.037 0.212 0.000 0.627 72 A CB -0.827 18.290 19.000 0.196 0.000 0.815 72 A HN 0.592 nan 8.150 nan 0.000 0.443 73 Y N 0.539 120.961 120.300 0.204 0.000 2.114 73 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 73 Y C 2.011 178.029 175.900 0.196 0.000 1.143 73 Y CA 2.003 60.262 58.100 0.266 0.000 1.135 73 Y CB -0.264 38.452 38.460 0.426 0.000 0.980 73 Y HN 0.263 nan 8.280 nan 0.000 0.499 74 I N 0.212 121.003 120.570 0.369 0.000 2.179 74 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 74 I C 1.913 178.060 176.117 0.051 0.000 1.088 74 I CA 1.665 63.085 61.300 0.200 0.000 1.357 74 I CB -0.486 37.653 38.000 0.232 0.000 1.051 74 I HN 0.232 nan 8.210 nan 0.000 0.409 75 D N 0.746 121.181 120.400 0.058 0.000 2.144 75 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 75 D C 2.077 178.327 176.300 -0.085 0.000 0.984 75 D CA 1.169 55.166 54.000 -0.006 0.000 0.834 75 D CB -0.194 40.611 40.800 0.009 0.000 0.955 75 D HN 0.135 nan 8.370 nan 0.000 0.465 76 K N 0.894 121.220 120.400 -0.124 0.000 2.057 76 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 76 K C 1.906 178.386 176.600 -0.201 0.000 1.050 76 K CA 0.649 56.787 56.287 -0.248 0.000 0.935 76 K CB -0.494 31.813 32.500 -0.322 0.000 0.715 76 K HN -0.056 nan 8.250 nan 0.000 0.439 77 V N 1.633 121.414 119.914 -0.222 0.000 2.407 77 V HA -0.205 3.914 4.120 -0.000 0.000 0.248 77 V C 2.191 178.225 176.094 -0.101 0.000 1.055 77 V CA 1.921 64.106 62.300 -0.191 0.000 1.049 77 V CB -0.468 31.214 31.823 -0.235 0.000 0.662 77 V HN 0.361 nan 8.190 nan 0.000 0.455 78 E N -0.108 120.043 120.200 -0.082 0.000 2.077 78 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 78 E C 2.197 178.754 176.600 -0.072 0.000 0.989 78 E CA 1.336 57.701 56.400 -0.058 0.000 0.800 78 E CB -0.206 29.469 29.700 -0.042 0.000 0.746 78 E HN 0.741 nan 8.360 nan 0.000 0.452 79 E N 0.577 120.718 120.200 -0.098 0.000 2.077 79 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 79 E C 2.258 178.790 176.600 -0.114 0.000 0.989 79 E CA 0.677 57.006 56.400 -0.117 0.000 0.800 79 E CB 0.007 29.614 29.700 -0.155 0.000 0.746 79 E HN 0.175 nan 8.360 nan 0.000 0.452 80 L N 0.342 121.521 121.223 -0.074 0.000 2.093 80 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 80 L C 2.556 179.447 176.870 0.034 0.000 1.085 80 L CA 1.031 55.883 54.840 0.021 0.000 0.755 80 L CB -0.316 41.801 42.059 0.097 0.000 0.904 80 L HN 0.056 nan 8.230 nan 0.000 0.435 81 K N 0.578 120.976 120.400 -0.002 0.000 2.063 81 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 81 K C 2.135 178.722 176.600 -0.022 0.000 1.048 81 K CA 1.516 57.806 56.287 0.005 0.000 0.928 81 K CB -0.048 32.444 32.500 -0.013 0.000 0.713 81 K HN 0.287 nan 8.250 nan 0.000 0.442 82 K N 0.771 121.134 120.400 -0.061 0.000 2.057 82 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 82 K C 2.158 178.677 176.600 -0.134 0.000 1.050 82 K CA 1.146 57.384 56.287 -0.081 0.000 0.935 82 K CB -0.033 32.415 32.500 -0.086 0.000 0.715 82 K HN 0.048 nan 8.250 nan 0.000 0.439 83 K N 0.142 120.404 120.400 -0.231 0.000 2.057 83 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 83 K C 1.275 177.560 176.600 -0.525 0.000 1.050 83 K CA 1.452 57.465 56.287 -0.455 0.000 0.935 83 K CB 0.097 32.166 32.500 -0.719 0.000 0.715 83 K HN 0.128 nan 8.250 nan 0.000 0.439 84 Y N -0.728 119.554 120.300 -0.029 0.000 2.462 84 Y HA 0.318 4.868 4.550 0.000 0.000 0.253 84 Y C 0.677 176.568 175.900 -0.015 0.000 1.095 84 Y CA 0.179 58.267 58.100 -0.021 0.000 1.283 84 Y CB 0.965 39.412 38.460 -0.021 0.000 1.138 84 Y HN 0.234 nan 8.280 nan 0.000 0.522 85 G N 1.192 110.050 108.800 0.097 0.000 2.716 85 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 85 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 85 G C -0.863 174.081 174.900 0.074 0.000 1.337 85 G CA -0.723 44.413 45.100 0.060 0.000 0.829 85 G HN -0.020 nan 8.290 nan 0.000 0.599 86 I N 0.000 120.600 120.570 0.050 0.000 2.984 86 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 86 I CA 0.000 61.337 61.300 0.062 0.000 1.566 86 I CB 0.000 38.019 38.000 0.032 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494