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 3i1z_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 L N 1.904 123.125 121.223 -0.003 0.000 2.455 2 L HA 0.686 5.026 4.340 0.001 0.000 0.264 2 L C -0.258 176.601 176.870 -0.018 0.000 0.968 2 L CA -0.193 54.642 54.840 -0.010 0.000 0.827 2 L CB 1.940 43.998 42.059 -0.002 0.000 1.317 2 L HN 0.151 nan 8.230 nan 0.000 0.407 3 S N 1.060 116.741 115.700 -0.032 0.000 2.784 3 S HA -0.034 4.436 4.470 0.001 0.000 0.322 3 S C 1.524 176.114 174.600 -0.016 0.000 1.234 3 S CA 0.537 58.721 58.200 -0.027 0.000 1.064 3 S CB 0.124 63.302 63.200 -0.037 0.000 0.787 3 S HN 0.902 nan 8.310 nan 0.000 0.506 4 T N 2.241 116.788 114.554 -0.011 0.000 2.849 4 T HA -0.206 4.144 4.350 0.001 0.000 0.270 4 T C 1.307 176.006 174.700 -0.002 0.000 1.066 4 T CA 1.494 63.591 62.100 -0.005 0.000 1.130 4 T CB -0.456 68.409 68.868 -0.004 0.000 0.864 4 T HN 0.907 nan 8.240 nan 0.000 0.481 5 E N 1.035 121.232 120.200 -0.005 0.000 2.442 5 E HA 0.372 4.722 4.350 0.001 0.000 0.195 5 E C 2.096 178.696 176.600 -0.000 0.000 1.030 5 E CA 0.449 56.847 56.400 -0.002 0.000 0.869 5 E CB -0.182 29.515 29.700 -0.005 0.000 0.857 5 E HN 0.629 nan 8.360 nan 0.000 0.505 6 A N 1.850 124.667 122.820 -0.005 0.000 1.956 6 A HA -0.045 4.276 4.320 0.001 0.000 0.212 6 A C 2.450 180.040 177.584 0.010 0.000 1.188 6 A CA 1.196 53.231 52.037 -0.003 0.000 0.675 6 A CB -0.694 18.293 19.000 -0.022 0.000 0.845 6 A HN 0.364 nan 8.150 nan 0.000 0.455 7 T N -1.922 112.635 114.554 0.006 0.000 2.821 7 T HA 0.050 4.400 4.350 0.001 0.000 0.267 7 T C 1.911 176.626 174.700 0.025 0.000 1.046 7 T CA 1.545 63.652 62.100 0.012 0.000 1.139 7 T CB -0.518 68.352 68.868 0.004 0.000 0.871 7 T HN 0.482 nan 8.240 nan 0.000 0.454 8 A N 1.958 124.790 122.820 0.020 0.000 2.015 8 A HA 0.006 4.327 4.320 0.001 0.000 0.219 8 A C 2.409 180.014 177.584 0.035 0.000 1.163 8 A CA 1.355 53.406 52.037 0.024 0.000 0.646 8 A CB -0.540 18.469 19.000 0.015 0.000 0.806 8 A HN 0.603 nan 8.150 nan 0.000 0.448 9 K N -0.225 120.197 120.400 0.036 0.000 2.057 9 K HA -0.040 4.280 4.320 0.001 0.000 0.206 9 K C 1.743 178.394 176.600 0.086 0.000 1.050 9 K CA 1.424 57.739 56.287 0.046 0.000 0.935 9 K CB -0.391 32.131 32.500 0.037 0.000 0.715 9 K HN 0.557 nan 8.250 nan 0.000 0.439 10 I N 0.900 121.536 120.570 0.110 0.000 2.069 10 I HA -0.322 3.848 4.170 0.001 0.000 0.237 10 I C 2.282 178.549 176.117 0.251 0.000 1.053 10 I CA 1.352 62.775 61.300 0.204 0.000 1.311 10 I CB -0.772 37.289 38.000 0.103 0.000 1.030 10 I HN -0.089 nan 8.210 nan 0.000 0.398 11 V N 0.352 120.350 119.914 0.139 0.000 2.282 11 V HA -0.292 3.828 4.120 0.001 0.000 0.249 11 V C 2.348 178.505 176.094 0.106 0.000 1.057 11 V CA 2.294 64.666 62.300 0.121 0.000 1.032 11 V CB -0.907 30.957 31.823 0.067 0.000 0.645 11 V HN 0.389 nan 8.190 nan 0.000 0.447 12 S N -0.964 114.781 115.700 0.074 0.000 2.595 12 S HA -0.104 4.367 4.470 0.001 0.000 0.235 12 S C 1.651 176.263 174.600 0.020 0.000 0.974 12 S CA 1.000 59.224 58.200 0.040 0.000 0.942 12 S CB -0.234 62.982 63.200 0.026 0.000 0.766 12 S HN 0.739 nan 8.310 nan 0.000 0.536 13 E N -0.750 119.475 120.200 0.042 0.000 2.288 13 E HA 0.167 4.517 4.350 0.001 0.000 0.200 13 E C 0.773 177.264 176.600 -0.182 0.000 0.880 13 E CA 0.304 56.651 56.400 -0.089 0.000 0.971 13 E CB 0.012 29.638 29.700 -0.123 0.000 0.954 13 E HN 0.453 nan 8.360 nan 0.000 0.489 14 F N 1.502 121.454 119.950 0.004 0.000 2.698 14 F HA 0.210 4.738 4.527 0.000 0.000 0.295 14 F C 1.487 177.293 175.800 0.010 0.000 1.124 14 F CA 0.116 58.119 58.000 0.006 0.000 1.426 14 F CB 0.245 39.250 39.000 0.007 0.000 1.120 14 F HN -0.084 nan 8.300 nan 0.000 0.583 15 G N -0.104 108.791 108.800 0.158 0.000 2.569 15 G HA2 0.209 4.170 3.960 0.001 0.000 0.249 15 G HA3 0.209 4.170 3.960 0.001 0.000 0.249 15 G C 0.578 175.513 174.900 0.058 0.000 1.216 15 G CA -0.522 44.638 45.100 0.099 0.000 0.845 15 G HN 0.159 nan 8.290 nan 0.000 0.568 16 R N 0.116 120.646 120.500 0.050 0.000 2.280 16 R HA 0.160 4.501 4.340 0.001 0.000 0.207 16 R C 0.465 176.778 176.300 0.023 0.000 1.043 16 R CA 1.193 57.312 56.100 0.032 0.000 1.006 16 R CB -0.039 30.280 30.300 0.032 0.000 0.885 16 R HN 0.778 nan 8.270 nan 0.000 0.467 17 D N -2.142 118.274 120.400 0.027 0.000 2.865 17 D HA 0.239 4.879 4.640 0.001 0.000 0.343 17 D C -1.196 175.119 176.300 0.025 0.000 1.372 17 D CA -0.782 53.231 54.000 0.020 0.000 0.862 17 D CB 0.255 41.065 40.800 0.017 0.000 1.425 17 D HN -0.105 nan 8.370 nan 0.000 0.501 18 A N -0.479 122.353 122.820 0.020 0.000 2.293 18 A HA 0.624 4.945 4.320 0.001 0.000 0.302 18 A C 0.388 177.984 177.584 0.021 0.000 1.119 18 A CA 0.227 52.277 52.037 0.021 0.000 0.823 18 A CB 0.058 19.067 19.000 0.016 0.000 1.097 18 A HN 0.714 nan 8.150 nan 0.000 0.491 19 N N -0.649 118.065 118.700 0.022 0.000 2.967 19 N HA -0.178 4.562 4.740 0.001 0.000 0.218 19 N C -0.061 175.462 175.510 0.022 0.000 0.870 19 N CA 1.759 54.820 53.050 0.019 0.000 1.030 19 N CB -1.267 37.229 38.487 0.015 0.000 1.027 19 N HN 0.882 nan 8.380 nan 0.000 0.603 20 D N 0.550 120.967 120.400 0.028 0.000 2.745 20 D HA 0.124 4.765 4.640 0.001 0.000 0.229 20 D C 0.757 177.078 176.300 0.036 0.000 1.088 20 D CA 0.529 54.549 54.000 0.032 0.000 1.054 20 D CB -0.206 40.616 40.800 0.038 0.000 1.132 20 D HN 0.279 nan 8.370 nan 0.000 0.464 21 T N -0.379 114.191 114.554 0.027 0.000 3.252 21 T HA 0.214 4.564 4.350 0.001 0.000 0.250 21 T C 1.321 176.033 174.700 0.019 0.000 1.123 21 T CA 0.631 62.745 62.100 0.024 0.000 1.006 21 T CB -0.066 68.812 68.868 0.017 0.000 0.992 21 T HN 0.363 nan 8.240 nan 0.000 0.547 22 G N -0.373 108.441 108.800 0.022 0.000 2.958 22 G HA2 0.217 4.177 3.960 0.001 0.000 0.225 22 G HA3 0.217 4.177 3.960 0.001 0.000 0.225 22 G C 0.385 175.302 174.900 0.029 0.000 1.036 22 G CA -0.058 45.052 45.100 0.018 0.000 0.880 22 G HN 0.463 nan 8.290 nan 0.000 0.557 23 S N 0.962 116.688 115.700 0.044 0.000 2.558 23 S HA 0.197 4.667 4.470 0.001 0.000 0.288 23 S C 2.069 176.708 174.600 0.065 0.000 1.318 23 S CA 0.678 58.915 58.200 0.062 0.000 1.056 23 S CB 0.569 63.811 63.200 0.069 0.000 0.853 23 S HN 0.336 nan 8.310 nan 0.000 0.505 24 T N 5.049 119.660 114.554 0.095 0.000 2.536 24 T HA -0.236 4.114 4.350 0.001 0.000 0.263 24 T C 1.446 176.184 174.700 0.063 0.000 1.115 24 T CA 2.198 64.361 62.100 0.104 0.000 1.180 24 T CB -0.988 67.989 68.868 0.181 0.000 0.864 24 T HN 0.804 nan 8.240 nan 0.000 0.419 25 E N 0.941 121.188 120.200 0.078 0.000 2.208 25 E HA -0.135 4.216 4.350 0.001 0.000 0.202 25 E C 2.266 178.855 176.600 -0.019 0.000 1.014 25 E CA 1.098 57.535 56.400 0.062 0.000 0.819 25 E CB -0.974 28.811 29.700 0.142 0.000 0.735 25 E HN 0.441 nan 8.360 nan 0.000 0.469 26 V N 0.981 120.908 119.914 0.022 0.000 2.223 26 V HA -0.335 3.785 4.120 0.001 0.000 0.244 26 V C 2.231 178.262 176.094 -0.106 0.000 1.045 26 V CA 2.272 64.561 62.300 -0.019 0.000 1.000 26 V CB -0.988 30.861 31.823 0.043 0.000 0.635 26 V HN 0.273 nan 8.190 nan 0.000 0.445 27 Q N 0.095 119.864 119.800 -0.053 0.000 2.077 27 Q HA -0.203 4.138 4.340 0.001 0.000 0.206 27 Q C 2.336 178.282 176.000 -0.090 0.000 0.989 27 Q CA 2.085 57.854 55.803 -0.057 0.000 0.853 27 Q CB -0.786 27.936 28.738 -0.027 0.000 0.907 27 Q HN 0.536 nan 8.270 nan 0.000 0.418 28 V N 1.559 121.416 119.914 -0.094 0.000 2.220 28 V HA -0.369 3.752 4.120 0.001 0.000 0.250 28 V C 2.422 178.402 176.094 -0.190 0.000 1.056 28 V CA 2.168 64.402 62.300 -0.109 0.000 1.016 28 V CB -1.216 30.554 31.823 -0.088 0.000 0.639 28 V HN 0.523 nan 8.190 nan 0.000 0.446 29 A N -0.605 121.995 122.820 -0.368 0.000 1.908 29 A HA -0.195 4.125 4.320 0.001 0.000 0.218 29 A C 2.217 179.622 177.584 -0.298 0.000 1.181 29 A CA 2.046 53.769 52.037 -0.524 0.000 0.627 29 A CB -0.637 17.540 19.000 -1.372 0.000 0.818 29 A HN 0.525 nan 8.150 nan 0.000 0.445 30 L N -0.840 120.247 121.223 -0.227 0.000 2.021 30 L HA -0.267 4.073 4.340 0.001 0.000 0.215 30 L C 2.686 179.512 176.870 -0.072 0.000 1.074 30 L CA 1.588 56.361 54.840 -0.112 0.000 0.760 30 L CB -0.625 41.390 42.059 -0.074 0.000 0.889 30 L HN 0.422 nan 8.230 nan 0.000 0.433 31 L N -1.123 120.058 121.223 -0.071 0.000 1.988 31 L HA -0.194 4.146 4.340 0.001 0.000 0.207 31 L C 2.661 179.512 176.870 -0.032 0.000 1.071 31 L CA 1.761 56.578 54.840 -0.038 0.000 0.744 31 L CB -0.934 41.105 42.059 -0.033 0.000 0.893 31 L HN 0.281 nan 8.230 nan 0.000 0.433 32 T N 0.320 114.838 114.554 -0.061 0.000 2.653 32 T HA -0.356 3.994 4.350 0.001 0.000 0.267 32 T C 1.889 176.582 174.700 -0.013 0.000 1.037 32 T CA 1.821 63.893 62.100 -0.046 0.000 1.159 32 T CB -0.505 68.312 68.868 -0.085 0.000 0.859 32 T HN 0.508 nan 8.240 nan 0.000 0.449 33 A N 1.252 124.059 122.820 -0.022 0.000 1.865 33 A HA -0.193 4.127 4.320 0.001 0.000 0.217 33 A C 2.418 180.040 177.584 0.063 0.000 1.191 33 A CA 1.599 53.647 52.037 0.018 0.000 0.623 33 A CB -0.687 18.316 19.000 0.004 0.000 0.826 33 A HN 0.364 nan 8.150 nan 0.000 0.444 34 Q N -0.326 119.508 119.800 0.057 0.000 2.002 34 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 34 Q C 2.205 178.267 176.000 0.103 0.000 0.988 34 Q CA 1.619 57.482 55.803 0.100 0.000 0.843 34 Q CB -0.574 28.204 28.738 0.067 0.000 0.908 34 Q HN 0.742 nan 8.270 nan 0.000 0.420 35 I N 1.293 121.901 120.570 0.064 0.000 2.141 35 I HA -0.436 3.734 4.170 0.001 0.000 0.243 35 I C 2.086 178.247 176.117 0.073 0.000 1.035 35 I CA 1.636 62.970 61.300 0.056 0.000 1.302 35 I CB -0.487 37.527 38.000 0.023 0.000 1.006 35 I HN 0.368 nan 8.210 nan 0.000 0.413 36 N N -0.728 118.017 118.700 0.075 0.000 2.062 36 N HA -0.248 4.492 4.740 0.001 0.000 0.191 36 N C 1.996 177.580 175.510 0.124 0.000 1.042 36 N CA 1.318 54.419 53.050 0.085 0.000 0.845 36 N CB -0.448 38.084 38.487 0.075 0.000 1.024 36 N HN 0.534 nan 8.380 nan 0.000 0.424 37 H N 1.552 120.656 119.070 0.057 0.000 2.387 37 H HA -0.077 4.479 4.556 0.000 0.000 0.299 37 H C 2.045 177.432 175.328 0.097 0.000 1.099 37 H CA 0.808 56.893 56.048 0.061 0.000 1.315 37 H CB 0.109 29.894 29.762 0.038 0.000 1.380 37 H HN 0.111 nan 8.280 nan 0.000 0.513 38 L N 1.180 122.374 121.223 -0.049 0.000 2.127 38 L HA -0.197 4.143 4.340 0.001 0.000 0.211 38 L C 2.640 179.621 176.870 0.185 0.000 1.089 38 L CA 1.450 56.303 54.840 0.021 0.000 0.757 38 L CB -1.308 40.890 42.059 0.233 0.000 0.899 38 L HN 0.375 nan 8.230 nan 0.000 0.434 39 Q N -0.060 119.830 119.800 0.150 0.000 2.173 39 Q HA -0.173 4.167 4.340 0.001 0.000 0.208 39 Q C 2.095 178.178 176.000 0.137 0.000 0.989 39 Q CA 1.988 57.888 55.803 0.162 0.000 0.872 39 Q CB -0.543 28.247 28.738 0.088 0.000 0.909 39 Q HN 0.485 nan 8.270 nan 0.000 0.420 40 G N -1.580 107.253 108.800 0.054 0.000 2.394 40 G HA2 -0.282 3.678 3.960 0.001 0.000 0.215 40 G HA3 -0.282 3.678 3.960 0.001 0.000 0.215 40 G C 1.282 176.196 174.900 0.024 0.000 1.165 40 G CA 0.812 45.931 45.100 0.031 0.000 0.784 40 G HN 0.611 nan 8.290 nan 0.000 0.535 41 H N -0.124 118.859 119.070 -0.144 0.000 2.422 41 H HA 0.005 4.561 4.556 0.000 0.000 0.298 41 H C 1.703 176.881 175.328 -0.250 0.000 1.098 41 H CA 1.423 57.324 56.048 -0.245 0.000 1.315 41 H CB -0.239 29.235 29.762 -0.481 0.000 1.382 41 H HN 0.395 nan 8.280 nan 0.000 0.523 42 F N -0.485 119.392 119.950 -0.121 0.000 2.698 42 F HA 0.300 4.827 4.527 0.000 0.000 0.295 42 F C 2.505 178.256 175.800 -0.082 0.000 1.124 42 F CA 0.323 58.236 58.000 -0.145 0.000 1.426 42 F CB -0.257 38.704 39.000 -0.064 0.000 1.120 42 F HN 0.317 nan 8.300 nan 0.000 0.583 43 A N 0.938 123.818 122.820 0.101 0.000 1.848 43 A HA -0.225 4.095 4.320 0.001 0.000 0.217 43 A C 1.344 178.920 177.584 -0.013 0.000 1.220 43 A CA 1.740 53.802 52.037 0.042 0.000 0.645 43 A CB -1.158 17.857 19.000 0.025 0.000 0.842 43 A HN 0.494 nan 8.150 nan 0.000 0.451 44 E N -2.480 117.676 120.200 -0.074 0.000 2.385 44 E HA 0.422 4.773 4.350 0.001 0.000 0.254 44 E C 0.519 176.995 176.600 -0.208 0.000 1.228 44 E CA 0.050 56.329 56.400 -0.202 0.000 0.956 44 E CB 0.262 29.752 29.700 -0.350 0.000 1.116 44 E HN 0.656 nan 8.360 nan 0.000 0.507 45 H N 0.307 119.302 119.070 -0.125 0.000 4.092 45 H HA -0.307 4.249 4.556 0.001 0.000 0.085 45 H C 0.671 175.927 175.328 -0.120 0.000 0.610 45 H CA 1.905 57.860 56.048 -0.155 0.000 1.286 45 H CB -1.319 28.263 29.762 -0.299 0.000 1.283 45 H HN 0.781 nan 8.280 nan 0.000 0.861 46 K N -2.183 118.233 120.400 0.027 0.000 4.770 46 K HA -0.319 4.001 4.320 0.001 0.000 0.417 46 K C 0.998 177.541 176.600 -0.095 0.000 0.474 46 K CA 2.034 58.333 56.287 0.020 0.000 1.797 46 K CB -1.179 31.324 32.500 0.005 0.000 1.001 46 K HN 0.247 nan 8.250 nan 0.000 0.567 47 K N 1.983 122.326 120.400 -0.095 0.000 2.589 47 K HA 0.010 4.330 4.320 0.001 0.000 0.192 47 K C 0.047 176.508 176.600 -0.232 0.000 1.029 47 K CA 0.464 56.645 56.287 -0.177 0.000 1.031 47 K CB -0.104 32.420 32.500 0.040 0.000 0.821 47 K HN 0.205 nan 8.250 nan 0.000 0.502 48 D N 0.232 120.534 120.400 -0.162 0.000 2.558 48 D HA -0.006 4.635 4.640 0.001 0.000 0.221 48 D C 0.486 176.837 176.300 0.085 0.000 1.143 48 D CA 0.115 54.111 54.000 -0.007 0.000 1.010 48 D CB 0.036 40.786 40.800 -0.082 0.000 1.068 48 D HN 0.268 nan 8.370 nan 0.000 0.511 49 H N 1.332 120.520 119.070 0.197 0.000 2.403 49 H HA -0.065 4.492 4.556 0.001 0.000 0.298 49 H C 1.098 176.472 175.328 0.077 0.000 1.059 49 H CA 0.942 57.047 56.048 0.096 0.000 1.363 49 H CB 0.161 29.897 29.762 -0.043 0.000 1.410 49 H HN 0.554 nan 8.280 nan 0.000 0.528 50 H N 0.436 119.636 119.070 0.217 0.000 2.422 50 H HA -0.073 4.483 4.556 0.001 0.000 0.298 50 H C 2.386 177.802 175.328 0.146 0.000 1.098 50 H CA 1.462 57.596 56.048 0.143 0.000 1.315 50 H CB 0.170 29.991 29.762 0.098 0.000 1.382 50 H HN 0.148 nan 8.280 nan 0.000 0.523 51 S N -0.108 115.783 115.700 0.319 0.000 2.357 51 S HA -0.099 4.372 4.470 0.001 0.000 0.221 51 S C 2.030 176.884 174.600 0.423 0.000 1.031 51 S CA 0.845 59.235 58.200 0.316 0.000 0.982 51 S CB -0.074 63.298 63.200 0.288 0.000 0.853 51 S HN 0.295 nan 8.310 nan 0.000 0.458 52 R N 1.508 122.284 120.500 0.460 0.000 2.200 52 R HA -0.003 4.337 4.340 0.001 0.000 0.234 52 R C 2.316 178.636 176.300 0.033 0.000 1.127 52 R CA 0.884 57.029 56.100 0.074 0.000 0.989 52 R CB -0.113 30.104 30.300 -0.139 0.000 0.869 52 R HN 0.322 nan 8.270 nan 0.000 0.459 53 R N -0.606 119.951 120.500 0.094 0.000 2.082 53 R HA -0.107 4.234 4.340 0.001 0.000 0.228 53 R C 2.107 178.437 176.300 0.051 0.000 1.140 53 R CA 1.960 58.092 56.100 0.053 0.000 0.920 53 R CB -0.924 29.412 30.300 0.060 0.000 0.828 53 R HN 0.332 nan 8.270 nan 0.000 0.430 54 G N 1.758 110.606 108.800 0.079 0.000 2.529 54 G HA2 -0.347 3.614 3.960 0.001 0.000 0.219 54 G HA3 -0.347 3.614 3.960 0.001 0.000 0.219 54 G C 1.390 176.322 174.900 0.054 0.000 1.177 54 G CA 1.126 46.264 45.100 0.063 0.000 0.773 54 G HN 0.383 nan 8.290 nan 0.000 0.573 55 L N 0.509 121.782 121.223 0.083 0.000 1.997 55 L HA -0.098 4.242 4.340 0.001 0.000 0.216 55 L C 2.764 179.627 176.870 -0.011 0.000 1.074 55 L CA 1.805 56.675 54.840 0.050 0.000 0.763 55 L CB -0.551 41.528 42.059 0.033 0.000 0.890 55 L HN 0.268 nan 8.230 nan 0.000 0.434 56 L N -0.969 120.233 121.223 -0.036 0.000 2.083 56 L HA -0.184 4.156 4.340 0.001 0.000 0.209 56 L C 2.844 179.704 176.870 -0.017 0.000 1.083 56 L CA 1.354 56.169 54.840 -0.041 0.000 0.752 56 L CB -0.594 41.437 42.059 -0.048 0.000 0.899 56 L HN 0.306 nan 8.230 nan 0.000 0.433 57 R N 0.006 120.504 120.500 -0.003 0.000 2.081 57 R HA -0.149 4.192 4.340 0.001 0.000 0.235 57 R C 2.380 178.680 176.300 0.001 0.000 1.131 57 R CA 1.502 57.603 56.100 0.001 0.000 0.960 57 R CB -0.178 30.127 30.300 0.008 0.000 0.856 57 R HN 0.308 nan 8.270 nan 0.000 0.436 58 M N -0.166 119.437 119.600 0.006 0.000 2.073 58 M HA -0.228 4.252 4.480 0.001 0.000 0.258 58 M C 2.293 178.592 176.300 -0.001 0.000 1.070 58 M CA 1.815 57.119 55.300 0.005 0.000 1.103 58 M CB -0.367 32.242 32.600 0.015 0.000 1.321 58 M HN 0.017 nan 8.290 nan 0.000 0.405 59 V N -0.155 119.756 119.914 -0.005 0.000 2.287 59 V HA -0.270 3.850 4.120 0.001 0.000 0.248 59 V C 2.343 178.435 176.094 -0.003 0.000 1.053 59 V CA 2.156 64.452 62.300 -0.007 0.000 1.027 59 V CB -0.988 30.824 31.823 -0.017 0.000 0.646 59 V HN 0.456 nan 8.190 nan 0.000 0.447 60 S N -0.459 115.238 115.700 -0.004 0.000 2.369 60 S HA -0.397 4.073 4.470 0.001 0.000 0.225 60 S C 1.946 176.548 174.600 0.003 0.000 1.043 60 S CA 2.281 60.481 58.200 -0.000 0.000 1.074 60 S CB -0.491 62.708 63.200 -0.003 0.000 0.962 60 S HN 0.735 nan 8.310 nan 0.000 0.433 61 Q N 1.497 121.296 119.800 -0.001 0.000 1.956 61 Q HA -0.259 4.082 4.340 0.001 0.000 0.208 61 Q C 2.372 178.374 176.000 0.005 0.000 0.998 61 Q CA 1.858 57.660 55.803 -0.003 0.000 0.855 61 Q CB -0.282 28.451 28.738 -0.008 0.000 0.928 61 Q HN 0.469 nan 8.270 nan 0.000 0.418 62 R N -0.202 120.300 120.500 0.003 0.000 2.134 62 R HA -0.240 4.100 4.340 0.001 0.000 0.248 62 R C 2.530 178.848 176.300 0.030 0.000 1.143 62 R CA 1.848 57.953 56.100 0.008 0.000 0.957 62 R CB -0.273 30.025 30.300 -0.004 0.000 0.867 62 R HN 0.188 nan 8.270 nan 0.000 0.441 63 R N 1.127 121.644 120.500 0.029 0.000 2.082 63 R HA -0.126 4.215 4.340 0.001 0.000 0.234 63 R C 2.077 178.413 176.300 0.060 0.000 1.136 63 R CA 1.998 58.124 56.100 0.045 0.000 0.935 63 R CB -0.428 29.890 30.300 0.030 0.000 0.842 63 R HN 0.333 nan 8.270 nan 0.000 0.430 64 K N 0.133 120.558 120.400 0.043 0.000 2.063 64 K HA -0.097 4.223 4.320 0.001 0.000 0.208 64 K C 1.974 178.623 176.600 0.082 0.000 1.048 64 K CA 0.983 57.299 56.287 0.049 0.000 0.928 64 K CB -0.120 32.393 32.500 0.021 0.000 0.713 64 K HN 0.129 nan 8.250 nan 0.000 0.442 65 L N 0.795 122.060 121.223 0.071 0.000 2.291 65 L HA -0.066 4.274 4.340 0.001 0.000 0.214 65 L C 2.149 179.126 176.870 0.178 0.000 1.120 65 L CA 1.180 56.083 54.840 0.105 0.000 0.799 65 L CB -0.716 41.371 42.059 0.046 0.000 0.925 65 L HN 0.236 nan 8.230 nan 0.000 0.446 66 L N -0.662 120.654 121.223 0.156 0.000 2.156 66 L HA -0.181 4.160 4.340 0.001 0.000 0.208 66 L C 1.949 178.986 176.870 0.278 0.000 1.095 66 L CA 0.895 55.872 54.840 0.228 0.000 0.770 66 L CB -0.178 42.002 42.059 0.201 0.000 0.914 66 L HN 0.219 nan 8.230 nan 0.000 0.439 67 D N -1.286 119.217 120.400 0.171 0.000 2.123 67 D HA -0.217 4.423 4.640 0.001 0.000 0.200 67 D C 1.773 178.112 176.300 0.064 0.000 0.976 67 D CA 0.895 54.937 54.000 0.069 0.000 0.831 67 D CB -0.144 40.689 40.800 0.055 0.000 0.974 67 D HN 0.186 nan 8.370 nan 0.000 0.469 68 Y N 1.524 121.831 120.300 0.011 0.000 2.014 68 Y HA -0.287 4.263 4.550 0.001 0.000 0.272 68 Y C 2.081 177.989 175.900 0.013 0.000 1.164 68 Y CA 1.518 59.622 58.100 0.007 0.000 1.114 68 Y CB -0.738 37.732 38.460 0.016 0.000 0.961 68 Y HN 0.007 nan 8.280 nan 0.000 0.489 69 L N 0.487 121.740 121.223 0.050 0.000 2.043 69 L HA -0.319 4.021 4.340 0.001 0.000 0.212 69 L C 2.716 179.549 176.870 -0.060 0.000 1.075 69 L CA 2.263 57.094 54.840 -0.016 0.000 0.752 69 L CB -0.585 41.578 42.059 0.173 0.000 0.891 69 L HN 0.358 nan 8.230 nan 0.000 0.432 70 K N 0.145 120.498 120.400 -0.078 0.000 2.015 70 K HA -0.290 4.031 4.320 0.001 0.000 0.216 70 K C 2.300 178.736 176.600 -0.274 0.000 1.052 70 K CA 2.362 58.411 56.287 -0.396 0.000 0.937 70 K CB -0.249 31.801 32.500 -0.750 0.000 0.719 70 K HN 0.461 nan 8.250 nan 0.000 0.446 71 R N 0.510 120.877 120.500 -0.221 0.000 2.081 71 R HA -0.123 4.217 4.340 0.001 0.000 0.235 71 R C 1.936 178.132 176.300 -0.172 0.000 1.131 71 R CA 1.246 57.241 56.100 -0.176 0.000 0.960 71 R CB -0.304 29.912 30.300 -0.140 0.000 0.856 71 R HN 0.081 nan 8.270 nan 0.000 0.436 72 K N 0.463 120.723 120.400 -0.234 0.000 1.963 72 K HA -0.103 4.218 4.320 0.001 0.000 0.216 72 K C 0.406 176.934 176.600 -0.120 0.000 1.045 72 K CA 1.364 57.521 56.287 -0.216 0.000 0.954 72 K CB -0.286 32.015 32.500 -0.332 0.000 0.732 72 K HN 0.215 nan 8.250 nan 0.000 0.442 73 D N 0.695 121.042 120.400 -0.088 0.000 2.404 73 D HA 0.098 4.738 4.640 0.001 0.000 0.267 73 D C 0.878 177.182 176.300 0.008 0.000 1.194 73 D CA -0.190 53.791 54.000 -0.031 0.000 0.910 73 D CB 0.994 41.787 40.800 -0.012 0.000 1.090 73 D HN -0.235 nan 8.370 nan 0.000 0.511 74 V N 3.004 122.915 119.914 -0.006 0.000 2.363 74 V HA -0.342 3.779 4.120 0.001 0.000 0.254 74 V C 2.583 178.740 176.094 0.106 0.000 1.074 74 V CA 2.460 64.778 62.300 0.030 0.000 1.069 74 V CB -0.759 31.064 31.823 -0.000 0.000 0.659 74 V HN 0.630 nan 8.190 nan 0.000 0.455 75 A N 0.314 123.173 122.820 0.065 0.000 1.851 75 A HA -0.265 4.055 4.320 0.001 0.000 0.216 75 A C 2.339 179.972 177.584 0.081 0.000 1.195 75 A CA 2.141 54.217 52.037 0.064 0.000 0.622 75 A CB -0.572 18.451 19.000 0.037 0.000 0.831 75 A HN 0.555 nan 8.150 nan 0.000 0.444 76 R N -2.236 118.312 120.500 0.080 0.000 2.193 76 R HA -0.147 4.193 4.340 0.001 0.000 0.229 76 R C 2.068 178.434 176.300 0.111 0.000 1.110 76 R CA 1.481 57.630 56.100 0.083 0.000 0.988 76 R CB -0.511 29.834 30.300 0.074 0.000 0.871 76 R HN 0.752 nan 8.270 nan 0.000 0.458 77 Y N 2.224 122.532 120.300 0.014 0.000 2.130 77 Y HA -0.238 4.312 4.550 0.001 0.000 0.287 77 Y C 2.669 178.583 175.900 0.023 0.000 1.124 77 Y CA 2.115 60.225 58.100 0.017 0.000 1.118 77 Y CB -0.500 37.961 38.460 0.003 0.000 0.994 77 Y HN 0.071 nan 8.280 nan 0.000 0.497 78 T N -1.150 113.483 114.554 0.132 0.000 2.684 78 T HA -0.298 4.053 4.350 0.001 0.000 0.267 78 T C 1.845 176.528 174.700 -0.028 0.000 1.036 78 T CA 1.819 63.936 62.100 0.029 0.000 1.148 78 T CB -0.777 68.147 68.868 0.092 0.000 0.863 78 T HN 0.487 nan 8.240 nan 0.000 0.436 79 Q N 0.028 119.834 119.800 0.009 0.000 2.045 79 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 79 Q C 2.299 178.299 176.000 -0.000 0.000 0.991 79 Q CA 1.696 57.504 55.803 0.009 0.000 0.851 79 Q CB -0.340 28.415 28.738 0.027 0.000 0.911 79 Q HN 0.414 nan 8.270 nan 0.000 0.418 80 L N 1.234 122.452 121.223 -0.009 0.000 1.955 80 L HA -0.198 4.143 4.340 0.001 0.000 0.213 80 L C 2.249 179.091 176.870 -0.047 0.000 1.072 80 L CA 1.882 56.730 54.840 0.013 0.000 0.755 80 L CB -1.114 40.940 42.059 -0.008 0.000 0.888 80 L HN 0.473 nan 8.230 nan 0.000 0.432 81 I N -2.503 117.956 120.570 -0.185 0.000 2.185 81 I HA -0.308 3.862 4.170 0.001 0.000 0.246 81 I C 2.112 178.178 176.117 -0.085 0.000 1.088 81 I CA 1.992 63.179 61.300 -0.188 0.000 1.347 81 I CB -0.775 37.021 38.000 -0.340 0.000 1.041 81 I HN 0.287 nan 8.210 nan 0.000 0.415 82 E N 0.598 120.760 120.200 -0.064 0.000 2.152 82 E HA -0.141 4.209 4.350 0.001 0.000 0.192 82 E C 2.316 178.915 176.600 -0.002 0.000 0.983 82 E CA 0.897 57.282 56.400 -0.025 0.000 0.818 82 E CB -0.096 29.594 29.700 -0.016 0.000 0.758 82 E HN 0.489 nan 8.360 nan 0.000 0.467 83 R N 0.111 120.620 120.500 0.014 0.000 2.052 83 R HA -0.060 4.280 4.340 0.001 0.000 0.226 83 R C 2.078 178.424 176.300 0.077 0.000 1.145 83 R CA 0.833 56.958 56.100 0.041 0.000 0.952 83 R CB -0.358 29.977 30.300 0.058 0.000 0.847 83 R HN 0.169 nan 8.270 nan 0.000 0.431 84 L N 0.908 122.198 121.223 0.111 0.000 2.191 84 L HA 0.102 4.442 4.340 0.001 0.000 0.212 84 L C 0.379 177.276 176.870 0.045 0.000 1.103 84 L CA 2.088 56.994 54.840 0.109 0.000 0.769 84 L CB -0.726 41.366 42.059 0.055 0.000 0.908 84 L HN 0.597 nan 8.230 nan 0.000 0.438 85 G N -0.258 108.551 108.800 0.016 0.000 2.689 85 G HA2 -0.120 3.840 3.960 0.001 0.000 0.273 85 G HA3 -0.120 3.840 3.960 0.001 0.000 0.273 85 G C -0.251 174.646 174.900 -0.006 0.000 1.062 85 G CA 0.462 45.565 45.100 0.005 0.000 1.279 85 G HN 0.852 nan 8.290 nan 0.000 0.547 86 L N -3.799 117.410 121.223 -0.023 0.000 2.736 86 L HA 0.835 5.175 4.340 0.001 0.000 0.273 86 L C 1.051 177.902 176.870 -0.032 0.000 0.901 86 L CA -0.009 54.817 54.840 -0.023 0.000 1.094 86 L CB -0.109 41.935 42.059 -0.026 0.000 1.628 86 L HN 0.776 nan 8.230 nan 0.000 0.345 87 R N 0.264 120.748 120.500 -0.026 0.000 3.075 87 R HA -0.195 4.145 4.340 0.001 0.000 0.235 87 R C 0.299 176.606 176.300 0.011 0.000 0.799 87 R CA 2.131 58.226 56.100 -0.008 0.000 1.783 87 R CB -1.448 28.827 30.300 -0.041 0.000 1.344 87 R HN 0.944 nan 8.270 nan 0.000 0.587 88 R N 0.000 120.502 120.500 0.004 0.000 2.786 88 R HA 0.000 4.340 4.340 0.001 0.000 0.208 88 R CA 0.000 56.107 56.100 0.012 0.000 0.921 88 R CB 0.000 30.307 30.300 0.011 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535