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 1owg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKSELIERL ATQQSHIPAK TVEDAVKEML EHMASTLAQG ERIEIRGFGS DATA SEQUENCE FSLHYRAPRT GRNPKTGDKV ELEGKYVPHF KPGKELRDRA NIYG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 0.443 114.996 114.554 -0.002 0.000 2.824 2 T HA 0.371 4.713 4.350 -0.013 0.000 0.277 2 T C 0.849 175.544 174.700 -0.009 0.000 0.975 2 T CA -0.398 61.699 62.100 -0.005 0.000 0.966 2 T CB 1.596 70.460 68.868 -0.006 0.000 1.054 2 T HN 0.869 nan 8.240 nan 0.000 0.533 3 K N 0.185 120.577 120.400 -0.013 0.000 2.032 3 K HA -0.164 4.149 4.320 -0.013 0.000 0.209 3 K C 2.513 179.103 176.600 -0.017 0.000 1.048 3 K CA 1.846 58.122 56.287 -0.018 0.000 0.927 3 K CB -0.585 31.902 32.500 -0.022 0.000 0.712 3 K HN 0.726 nan 8.250 nan 0.000 0.441 4 S N 0.402 116.094 115.700 -0.014 0.000 2.383 4 S HA -0.150 4.312 4.470 -0.013 0.000 0.227 4 S C 1.695 176.288 174.600 -0.013 0.000 1.026 4 S CA 1.227 59.419 58.200 -0.014 0.000 0.981 4 S CB -0.292 62.901 63.200 -0.011 0.000 0.818 4 S HN 0.407 nan 8.310 nan 0.000 0.472 5 E N 0.910 121.104 120.200 -0.010 0.000 2.106 5 E HA -0.043 4.300 4.350 -0.013 0.000 0.192 5 E C 2.032 178.626 176.600 -0.010 0.000 0.984 5 E CA 0.993 57.388 56.400 -0.009 0.000 0.806 5 E CB -0.332 29.365 29.700 -0.005 0.000 0.750 5 E HN 0.459 nan 8.360 nan 0.000 0.458 6 L N 1.224 122.440 121.223 -0.011 0.000 2.046 6 L HA -0.148 4.184 4.340 -0.013 0.000 0.208 6 L C 1.983 178.842 176.870 -0.019 0.000 1.077 6 L CA 1.541 56.372 54.840 -0.013 0.000 0.747 6 L CB -0.246 41.803 42.059 -0.017 0.000 0.896 6 L HN 0.087 nan 8.230 nan 0.000 0.432 7 I N -0.566 119.992 120.570 -0.020 0.000 2.226 7 I HA -0.273 3.889 4.170 -0.013 0.000 0.245 7 I C 2.402 178.505 176.117 -0.023 0.000 1.100 7 I CA 1.288 62.575 61.300 -0.023 0.000 1.374 7 I CB -0.327 37.660 38.000 -0.022 0.000 1.057 7 I HN 0.367 nan 8.210 nan 0.000 0.413 8 E N 0.820 121.009 120.200 -0.019 0.000 2.021 8 E HA -0.258 4.084 4.350 -0.013 0.000 0.200 8 E C 2.334 178.922 176.600 -0.020 0.000 1.015 8 E CA 1.450 57.839 56.400 -0.018 0.000 0.824 8 E CB -0.136 29.556 29.700 -0.014 0.000 0.762 8 E HN 0.394 nan 8.360 nan 0.000 0.454 9 R N 0.514 121.004 120.500 -0.017 0.000 2.113 9 R HA -0.192 4.141 4.340 -0.013 0.000 0.244 9 R C 2.579 178.865 176.300 -0.024 0.000 1.142 9 R CA 1.427 57.517 56.100 -0.016 0.000 0.953 9 R CB -0.644 29.651 30.300 -0.010 0.000 0.860 9 R HN 0.220 nan 8.270 nan 0.000 0.438 10 L N 0.218 121.424 121.223 -0.027 0.000 2.042 10 L HA -0.193 4.139 4.340 -0.013 0.000 0.210 10 L C 2.784 179.623 176.870 -0.052 0.000 1.076 10 L CA 1.378 56.196 54.840 -0.037 0.000 0.749 10 L CB -0.781 41.256 42.059 -0.037 0.000 0.893 10 L HN 0.303 nan 8.230 nan 0.000 0.432 11 A N -0.147 122.646 122.820 -0.046 0.000 1.877 11 A HA -0.204 4.108 4.320 -0.013 0.000 0.216 11 A C 2.370 179.922 177.584 -0.055 0.000 1.186 11 A CA 2.380 54.386 52.037 -0.053 0.000 0.620 11 A CB -0.975 18.002 19.000 -0.038 0.000 0.822 11 A HN 0.384 nan 8.150 nan 0.000 0.443 12 T N 0.162 114.692 114.554 -0.039 0.000 2.607 12 T HA -0.232 4.110 4.350 -0.013 0.000 0.267 12 T C 2.021 176.696 174.700 -0.041 0.000 1.049 12 T CA 1.920 63.999 62.100 -0.033 0.000 1.162 12 T CB -0.376 68.479 68.868 -0.022 0.000 0.863 12 T HN 0.635 nan 8.240 nan 0.000 0.424 13 Q N 0.762 120.537 119.800 -0.042 0.000 1.858 13 Q HA -0.085 4.247 4.340 -0.013 0.000 0.240 13 Q C 0.776 176.729 176.000 -0.078 0.000 1.014 13 Q CA 0.922 56.699 55.803 -0.043 0.000 0.884 13 Q CB -0.226 28.490 28.738 -0.037 0.000 0.957 13 Q HN 0.365 nan 8.270 nan 0.000 0.419 14 Q N 0.999 120.719 119.800 -0.134 0.000 2.264 14 Q HA -0.044 4.288 4.340 -0.013 0.000 0.296 14 Q C 0.523 176.381 176.000 -0.236 0.000 1.103 14 Q CA 0.679 56.310 55.803 -0.287 0.000 0.967 14 Q CB 0.604 29.109 28.738 -0.389 0.000 1.090 14 Q HN 0.448 nan 8.270 nan 0.000 0.379 15 S N 1.018 116.600 115.700 -0.197 0.000 2.540 15 S HA -0.001 4.462 4.470 -0.013 0.000 0.218 15 S C 0.745 175.325 174.600 -0.034 0.000 0.977 15 S CA 0.191 58.344 58.200 -0.078 0.000 0.918 15 S CB -0.097 63.097 63.200 -0.010 0.000 0.806 15 S HN 0.775 nan 8.310 nan 0.000 0.496 16 H N -0.101 118.968 119.070 -0.001 0.000 2.755 16 H HA 0.559 5.107 4.556 -0.013 0.000 0.273 16 H C -0.007 175.320 175.328 -0.002 0.000 1.055 16 H CA -0.741 55.306 56.048 -0.002 0.000 1.191 16 H CB -0.131 29.630 29.762 -0.001 0.000 1.536 16 H HN 0.349 nan 8.280 nan 0.000 0.529 17 I N 2.517 122.981 120.570 -0.176 0.000 2.410 17 I HA 0.314 4.476 4.170 -0.013 0.000 0.286 17 I C -2.490 173.590 176.117 -0.061 0.000 1.009 17 I CA -2.444 58.811 61.300 -0.075 0.000 1.111 17 I CB 2.050 39.972 38.000 -0.130 0.000 1.262 17 I HN -0.035 nan 8.210 nan 0.000 0.443 18 P HA -0.015 nan 4.420 nan 0.000 0.261 18 P C 0.696 177.981 177.300 -0.026 0.000 1.183 18 P CA 0.172 63.261 63.100 -0.018 0.000 0.761 18 P CB 0.918 32.615 31.700 -0.005 0.000 0.785 19 A N 4.538 127.342 122.820 -0.027 0.000 1.927 19 A HA -0.282 4.030 4.320 -0.013 0.000 0.220 19 A C 2.088 179.659 177.584 -0.021 0.000 1.185 19 A CA 2.071 54.092 52.037 -0.027 0.000 0.639 19 A CB -0.855 18.131 19.000 -0.023 0.000 0.820 19 A HN 0.440 nan 8.150 nan 0.000 0.451 20 K N -0.599 119.792 120.400 -0.016 0.000 2.097 20 K HA -0.070 4.243 4.320 -0.013 0.000 0.206 20 K C 1.969 178.560 176.600 -0.014 0.000 1.049 20 K CA 2.102 58.380 56.287 -0.014 0.000 0.933 20 K CB -0.790 31.703 32.500 -0.011 0.000 0.717 20 K HN 0.438 nan 8.250 nan 0.000 0.442 21 T N -0.017 114.529 114.554 -0.014 0.000 2.737 21 T HA -0.094 4.248 4.350 -0.013 0.000 0.265 21 T C 1.763 176.453 174.700 -0.016 0.000 1.038 21 T CA 1.467 63.560 62.100 -0.012 0.000 1.144 21 T CB -0.261 68.602 68.868 -0.007 0.000 0.866 21 T HN -0.034 nan 8.240 nan 0.000 0.434 22 V N 1.582 121.482 119.914 -0.022 0.000 2.332 22 V HA -0.208 3.904 4.120 -0.013 0.000 0.248 22 V C 2.525 178.605 176.094 -0.024 0.000 1.055 22 V CA 2.035 64.319 62.300 -0.027 0.000 1.038 22 V CB -0.594 31.208 31.823 -0.035 0.000 0.651 22 V HN 0.586 nan 8.190 nan 0.000 0.450 23 E N 0.191 120.378 120.200 -0.022 0.000 2.031 23 E HA -0.278 4.064 4.350 -0.013 0.000 0.193 23 E C 1.889 178.477 176.600 -0.019 0.000 0.994 23 E CA 1.754 58.141 56.400 -0.020 0.000 0.800 23 E CB -0.178 29.511 29.700 -0.018 0.000 0.752 23 E HN 0.610 nan 8.360 nan 0.000 0.447 24 D N 0.435 120.825 120.400 -0.017 0.000 2.149 24 D HA -0.164 4.468 4.640 -0.013 0.000 0.198 24 D C 1.831 178.120 176.300 -0.017 0.000 0.990 24 D CA 1.295 55.285 54.000 -0.017 0.000 0.839 24 D CB -0.280 40.511 40.800 -0.015 0.000 0.948 24 D HN 0.331 nan 8.370 nan 0.000 0.460 25 A N 0.786 123.596 122.820 -0.017 0.000 1.873 25 A HA -0.117 4.195 4.320 -0.013 0.000 0.215 25 A C 2.590 180.163 177.584 -0.019 0.000 1.186 25 A CA 1.171 53.199 52.037 -0.015 0.000 0.616 25 A CB -0.758 18.233 19.000 -0.014 0.000 0.823 25 A HN 0.132 nan 8.150 nan 0.000 0.442 26 V N 0.266 120.165 119.914 -0.025 0.000 2.261 26 V HA -0.295 3.817 4.120 -0.013 0.000 0.246 26 V C 2.464 178.540 176.094 -0.031 0.000 1.047 26 V CA 2.414 64.695 62.300 -0.032 0.000 1.015 26 V CB -0.780 31.022 31.823 -0.034 0.000 0.642 26 V HN 0.543 nan 8.190 nan 0.000 0.446 27 K N -0.342 120.042 120.400 -0.026 0.000 2.044 27 K HA -0.254 4.058 4.320 -0.013 0.000 0.210 27 K C 2.328 178.916 176.600 -0.020 0.000 1.049 27 K CA 1.740 58.013 56.287 -0.024 0.000 0.927 27 K CB -0.283 32.205 32.500 -0.021 0.000 0.713 27 K HN 0.356 nan 8.250 nan 0.000 0.443 28 E N 1.063 121.254 120.200 -0.016 0.000 2.077 28 E HA -0.157 4.185 4.350 -0.013 0.000 0.193 28 E C 1.929 178.540 176.600 0.019 0.000 0.989 28 E CA 1.348 57.742 56.400 -0.009 0.000 0.800 28 E CB 0.012 29.702 29.700 -0.017 0.000 0.746 28 E HN 0.317 nan 8.360 nan 0.000 0.452 29 M N -0.056 119.551 119.600 0.013 0.000 2.132 29 M HA -0.148 4.324 4.480 -0.013 0.000 0.263 29 M C 2.542 178.835 176.300 -0.011 0.000 1.065 29 M CA 1.109 56.423 55.300 0.024 0.000 1.122 29 M CB -0.269 32.319 32.600 -0.020 0.000 1.365 29 M HN 0.082 nan 8.290 nan 0.000 0.411 30 L N -0.181 121.017 121.223 -0.042 0.000 2.046 30 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 30 L C 2.543 179.383 176.870 -0.051 0.000 1.077 30 L CA 1.165 55.960 54.840 -0.075 0.000 0.747 30 L CB -0.573 41.443 42.059 -0.072 0.000 0.896 30 L HN 0.249 nan 8.230 nan 0.000 0.432 31 E N -0.392 119.799 120.200 -0.015 0.000 2.153 31 E HA -0.282 4.060 4.350 -0.013 0.000 0.194 31 E C 2.020 178.650 176.600 0.049 0.000 0.988 31 E CA 1.527 57.927 56.400 0.000 0.000 0.811 31 E CB -0.209 29.489 29.700 -0.003 0.000 0.746 31 E HN 0.526 nan 8.360 nan 0.000 0.466 32 H N -1.043 117.989 119.070 -0.064 0.000 2.357 32 H HA -0.029 4.519 4.556 -0.012 0.000 0.301 32 H C 1.949 177.233 175.328 -0.072 0.000 1.082 32 H CA 1.326 57.340 56.048 -0.057 0.000 1.342 32 H CB 0.101 29.833 29.762 -0.050 0.000 1.389 32 H HN 0.208 nan 8.280 nan 0.000 0.511 33 M N 0.105 119.656 119.600 -0.083 0.000 2.132 33 M HA -0.097 4.375 4.480 -0.013 0.000 0.263 33 M C 2.804 179.013 176.300 -0.152 0.000 1.065 33 M CA 1.302 56.476 55.300 -0.209 0.000 1.122 33 M CB -0.045 32.369 32.600 -0.311 0.000 1.365 33 M HN 0.363 nan 8.290 nan 0.000 0.411 34 A N 0.600 123.356 122.820 -0.106 0.000 1.858 34 A HA -0.180 4.133 4.320 -0.013 0.000 0.216 34 A C 2.321 179.888 177.584 -0.029 0.000 1.190 34 A CA 2.279 54.272 52.037 -0.074 0.000 0.617 34 A CB -1.079 17.888 19.000 -0.055 0.000 0.827 34 A HN 0.572 nan 8.150 nan 0.000 0.443 35 S N -1.108 114.594 115.700 0.004 0.000 2.423 35 S HA -0.130 4.332 4.470 -0.013 0.000 0.231 35 S C 1.785 176.402 174.600 0.028 0.000 1.014 35 S CA 1.865 60.079 58.200 0.023 0.000 0.965 35 S CB -1.078 62.146 63.200 0.040 0.000 0.785 35 S HN 0.482 nan 8.310 nan 0.000 0.495 36 T N 2.841 117.409 114.554 0.024 0.000 2.746 36 T HA 0.105 4.447 4.350 -0.013 0.000 0.267 36 T C 1.658 176.357 174.700 -0.002 0.000 1.039 36 T CA 1.541 63.645 62.100 0.007 0.000 1.142 36 T CB -0.464 68.368 68.868 -0.060 0.000 0.866 36 T HN 0.345 nan 8.240 nan 0.000 0.444 37 L N 0.606 121.821 121.223 -0.012 0.000 2.109 37 L HA 0.046 4.378 4.340 -0.013 0.000 0.207 37 L C 2.970 179.843 176.870 0.006 0.000 1.086 37 L CA 0.903 55.748 54.840 0.008 0.000 0.760 37 L CB -0.562 41.504 42.059 0.012 0.000 0.910 37 L HN 0.211 nan 8.230 nan 0.000 0.437 38 A N -0.444 122.379 122.820 0.005 0.000 1.972 38 A HA -0.221 4.091 4.320 -0.013 0.000 0.219 38 A C 2.067 179.651 177.584 -0.000 0.000 1.169 38 A CA 1.288 53.330 52.037 0.009 0.000 0.635 38 A CB -0.381 18.626 19.000 0.012 0.000 0.810 38 A HN 0.490 nan 8.150 nan 0.000 0.446 39 Q N -1.211 118.589 119.800 -0.000 0.000 2.415 39 Q HA 0.265 4.597 4.340 -0.013 0.000 0.206 39 Q C 0.982 176.968 176.000 -0.024 0.000 0.946 39 Q CA 0.284 56.084 55.803 -0.005 0.000 0.951 39 Q CB -0.091 28.652 28.738 0.008 0.000 1.026 39 Q HN 0.837 nan 8.270 nan 0.000 0.510 40 G N 1.683 110.458 108.800 -0.043 0.000 2.179 40 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.257 40 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.257 40 G C -0.204 174.668 174.900 -0.047 0.000 1.010 40 G CA 0.574 45.623 45.100 -0.085 0.000 0.736 40 G HN 0.432 nan 8.290 nan 0.000 0.513 41 E N -0.377 119.816 120.200 -0.011 0.000 2.207 41 E HA 0.622 4.964 4.350 -0.013 0.000 0.270 41 E C 0.739 177.362 176.600 0.038 0.000 0.927 41 E CA -1.174 55.232 56.400 0.010 0.000 0.799 41 E CB 1.001 30.709 29.700 0.013 0.000 1.172 41 E HN 0.389 nan 8.360 nan 0.000 0.404 42 R N 2.252 122.787 120.500 0.057 0.000 2.560 42 R HA 0.447 4.779 4.340 -0.013 0.000 0.270 42 R C -0.236 176.127 176.300 0.104 0.000 1.074 42 R CA -0.315 55.846 56.100 0.102 0.000 1.140 42 R CB 0.680 31.042 30.300 0.102 0.000 1.073 42 R HN 0.465 nan 8.270 nan 0.000 0.527 43 I N 1.553 122.232 120.570 0.181 0.000 2.418 43 I HA 0.202 4.364 4.170 -0.013 0.000 0.287 43 I C -0.380 175.878 176.117 0.235 0.000 1.008 43 I CA -0.482 60.934 61.300 0.193 0.000 1.104 43 I CB 1.784 39.943 38.000 0.265 0.000 1.264 43 I HN 0.340 nan 8.210 nan 0.000 0.438 44 E N 7.545 127.838 120.200 0.155 0.000 2.255 44 E HA 0.364 4.706 4.350 -0.013 0.000 0.245 44 E C -0.852 175.829 176.600 0.134 0.000 0.909 44 E CA -0.530 55.950 56.400 0.133 0.000 0.747 44 E CB 2.075 31.824 29.700 0.082 0.000 1.215 44 E HN 0.360 nan 8.360 nan 0.000 0.424 45 I N 2.294 122.982 120.570 0.197 0.000 2.347 45 I HA 0.234 4.396 4.170 -0.013 0.000 0.283 45 I C 0.795 177.023 176.117 0.186 0.000 1.058 45 I CA -0.737 60.681 61.300 0.198 0.000 1.202 45 I CB 0.409 38.579 38.000 0.282 0.000 1.386 45 I HN 0.196 nan 8.210 nan 0.000 0.475 46 R N 4.292 124.860 120.500 0.114 0.000 2.488 46 R HA 0.237 4.569 4.340 -0.013 0.000 0.317 46 R C 1.226 177.587 176.300 0.101 0.000 0.941 46 R CA 1.450 57.599 56.100 0.082 0.000 1.076 46 R CB 0.089 30.422 30.300 0.056 0.000 0.917 46 R HN 0.944 nan 8.270 nan 0.000 0.407 47 G N 3.501 112.348 108.800 0.079 0.000 2.254 47 G HA2 -0.344 3.608 3.960 -0.013 0.000 0.225 47 G HA3 -0.344 3.608 3.960 -0.013 0.000 0.225 47 G C 0.267 175.243 174.900 0.127 0.000 1.003 47 G CA 0.229 45.379 45.100 0.083 0.000 0.622 47 G HN 0.623 nan 8.290 nan 0.000 0.507 48 F N 1.448 121.421 119.950 0.039 0.000 2.390 48 F HA 0.534 5.054 4.527 -0.012 0.000 0.281 48 F C 1.386 177.224 175.800 0.062 0.000 1.016 48 F CA 2.339 60.392 58.000 0.088 0.000 1.286 48 F CB 0.796 39.880 39.000 0.140 0.000 1.134 48 F HN 0.955 nan 8.300 nan 0.000 0.597 49 G N -0.381 108.457 108.800 0.063 0.000 2.343 49 G HA2 0.390 4.342 3.960 -0.013 0.000 0.289 49 G HA3 0.390 4.342 3.960 -0.013 0.000 0.289 49 G C -1.769 173.092 174.900 -0.065 0.000 1.295 49 G CA -0.311 44.610 45.100 -0.299 0.000 0.869 49 G HN 0.704 nan 8.290 nan 0.000 0.522 50 S N -1.110 114.387 115.700 -0.338 0.000 2.541 50 S HA 0.837 5.299 4.470 -0.013 0.000 0.280 50 S C -1.413 173.100 174.600 -0.145 0.000 1.112 50 S CA -0.792 57.369 58.200 -0.064 0.000 0.925 50 S CB 1.858 65.045 63.200 -0.021 0.000 1.067 50 S HN 0.844 nan 8.310 nan 0.000 0.479 51 F N 1.984 122.064 119.950 0.215 0.000 2.469 51 F HA 0.769 5.288 4.527 -0.013 0.000 0.332 51 F C 0.942 176.834 175.800 0.153 0.000 1.103 51 F CA -0.080 58.049 58.000 0.215 0.000 0.979 51 F CB 2.336 41.452 39.000 0.193 0.000 1.137 51 F HN 0.970 nan 8.300 nan 0.000 0.463 52 S N 2.349 118.246 115.700 0.328 0.000 2.819 52 S HA 0.844 5.306 4.470 -0.013 0.000 0.299 52 S C -1.411 173.362 174.600 0.288 0.000 1.192 52 S CA -1.071 57.292 58.200 0.272 0.000 0.847 52 S CB 1.695 65.057 63.200 0.270 0.000 1.224 52 S HN 0.466 nan 8.310 nan 0.000 0.537 53 L N 0.898 122.300 121.223 0.297 0.000 2.381 53 L HA 0.583 4.916 4.340 -0.013 0.000 0.268 53 L C -0.740 176.463 176.870 0.555 0.000 0.997 53 L CA -0.643 54.408 54.840 0.352 0.000 0.818 53 L CB 1.888 44.084 42.059 0.227 0.000 1.310 53 L HN 0.743 nan 8.230 nan 0.000 0.416 54 H N 1.043 120.289 119.070 0.293 0.000 2.469 54 H HA 0.271 4.828 4.556 0.001 0.000 0.342 54 H C -1.368 174.095 175.328 0.226 0.000 1.115 54 H CA -0.683 55.495 56.048 0.217 0.000 1.204 54 H CB 2.770 32.575 29.762 0.072 0.000 1.492 54 H HN 0.451 nan 8.280 nan 0.000 0.499 55 Y N 3.060 123.403 120.300 0.072 0.000 2.301 55 Y HA 0.217 4.747 4.550 -0.034 0.000 0.325 55 Y C -0.447 175.357 175.900 -0.160 0.000 1.203 55 Y CA -0.591 57.331 58.100 -0.297 0.000 1.255 55 Y CB 0.615 38.878 38.460 -0.327 0.000 1.232 55 Y HN 0.469 nan 8.280 nan 0.000 0.501 56 R N 4.336 124.243 120.500 -0.987 0.000 2.451 56 R HA 0.526 4.858 4.340 -0.013 0.000 0.307 56 R C -0.700 174.992 176.300 -1.012 0.000 0.965 56 R CA -0.843 54.854 56.100 -0.672 0.000 0.865 56 R CB 1.297 31.372 30.300 -0.375 0.000 1.174 56 R HN 0.845 nan 8.270 nan 0.000 0.455 57 A N 5.580 128.059 122.820 -0.569 0.000 2.466 57 A HA 0.325 4.637 4.320 -0.013 0.000 0.238 57 A C -1.690 175.772 177.584 -0.203 0.000 1.074 57 A CA -0.761 51.110 52.037 -0.277 0.000 0.774 57 A CB -0.403 18.590 19.000 -0.010 0.000 1.015 57 A HN 0.440 nan 8.150 nan 0.000 0.498 58 P HA 0.282 nan 4.420 nan 0.000 0.268 58 P C -0.723 176.546 177.300 -0.052 0.000 1.208 58 P CA 0.178 63.239 63.100 -0.065 0.000 0.777 58 P CB 0.474 32.168 31.700 -0.010 0.000 0.875 59 R N -1.216 119.256 120.500 -0.047 0.000 2.634 59 R HA 0.437 4.769 4.340 -0.013 0.000 0.263 59 R C -1.335 174.950 176.300 -0.026 0.000 1.060 59 R CA -0.839 55.240 56.100 -0.035 0.000 0.898 59 R CB 0.029 30.303 30.300 -0.044 0.000 1.253 59 R HN 0.190 nan 8.270 nan 0.000 0.461 60 T N 2.082 116.625 114.554 -0.018 0.000 2.727 60 T HA 0.365 4.707 4.350 -0.013 0.000 0.295 60 T C 0.390 175.081 174.700 -0.015 0.000 0.915 60 T CA 0.278 62.370 62.100 -0.014 0.000 1.066 60 T CB 1.038 69.901 68.868 -0.009 0.000 0.891 60 T HN 0.650 nan 8.240 nan 0.000 0.516 61 G N 2.822 111.612 108.800 -0.016 0.000 2.671 61 G HA2 0.756 4.708 3.960 -0.013 0.000 0.275 61 G HA3 0.756 4.708 3.960 -0.013 0.000 0.275 61 G C -0.658 174.235 174.900 -0.011 0.000 1.368 61 G CA -0.776 44.315 45.100 -0.015 0.000 1.044 61 G HN 0.477 nan 8.290 nan 0.000 0.543 62 R N -0.300 120.194 120.500 -0.009 0.000 2.707 62 R HA 0.279 4.611 4.340 -0.013 0.000 0.272 62 R C -1.274 175.023 176.300 -0.006 0.000 1.011 62 R CA -0.997 55.099 56.100 -0.007 0.000 0.893 62 R CB 1.585 31.881 30.300 -0.006 0.000 1.233 62 R HN 0.598 nan 8.270 nan 0.000 0.464 63 N N 4.155 122.853 118.700 -0.004 0.000 2.402 63 N HA 0.081 4.813 4.740 -0.013 0.000 0.252 63 N C -1.521 173.987 175.510 -0.003 0.000 1.118 63 N CA -1.456 51.592 53.050 -0.003 0.000 0.945 63 N CB 1.029 39.514 38.487 -0.002 0.000 1.147 63 N HN 0.237 nan 8.380 nan 0.000 0.495 64 P HA -0.151 nan 4.420 nan 0.000 0.223 64 P C 0.856 178.155 177.300 -0.002 0.000 1.144 64 P CA 1.136 64.235 63.100 -0.002 0.000 0.783 64 P CB 0.578 32.277 31.700 -0.002 0.000 0.771 65 K N 0.180 120.579 120.400 -0.001 0.000 2.099 65 K HA -0.027 4.285 4.320 -0.013 0.000 0.203 65 K C 2.082 178.681 176.600 -0.001 0.000 1.047 65 K CA 1.709 57.995 56.287 -0.001 0.000 0.963 65 K CB -0.059 32.440 32.500 -0.001 0.000 0.759 65 K HN 0.140 nan 8.250 nan 0.000 0.451 66 T N -4.055 110.498 114.554 -0.001 0.000 3.039 66 T HA 0.233 4.575 4.350 -0.013 0.000 0.250 66 T C 1.425 176.124 174.700 -0.001 0.000 1.052 66 T CA 0.755 62.855 62.100 -0.001 0.000 1.125 66 T CB 0.596 69.463 68.868 -0.001 0.000 0.908 66 T HN 0.374 nan 8.240 nan 0.000 0.473 67 G N 1.391 110.190 108.800 -0.002 0.000 2.213 67 G HA2 -0.178 3.774 3.960 -0.013 0.000 0.226 67 G HA3 -0.178 3.774 3.960 -0.013 0.000 0.226 67 G C -0.277 174.622 174.900 -0.002 0.000 0.992 67 G CA -0.039 45.060 45.100 -0.002 0.000 0.632 67 G HN 0.586 nan 8.290 nan 0.000 0.511 68 D N 1.688 122.086 120.400 -0.002 0.000 2.472 68 D HA 0.262 4.895 4.640 -0.013 0.000 0.237 68 D C 0.961 177.259 176.300 -0.003 0.000 1.141 68 D CA 0.532 54.531 54.000 -0.002 0.000 0.875 68 D CB 0.698 41.497 40.800 -0.002 0.000 1.192 68 D HN 0.404 nan 8.370 nan 0.000 0.450 69 K N 0.276 120.674 120.400 -0.003 0.000 2.180 69 K HA 0.408 4.720 4.320 -0.013 0.000 0.251 69 K C -0.371 176.226 176.600 -0.004 0.000 1.014 69 K CA -0.491 55.794 56.287 -0.004 0.000 0.913 69 K CB 1.311 33.809 32.500 -0.004 0.000 1.008 69 K HN 0.133 nan 8.250 nan 0.000 0.490 70 V N 1.677 121.588 119.914 -0.006 0.000 2.711 70 V HA 0.139 4.251 4.120 -0.013 0.000 0.304 70 V C -1.503 174.586 176.094 -0.008 0.000 1.097 70 V CA -0.725 61.572 62.300 -0.006 0.000 0.906 70 V CB 1.982 33.802 31.823 -0.006 0.000 1.015 70 V HN 0.634 nan 8.190 nan 0.000 0.427 71 E N 5.558 125.754 120.200 -0.007 0.000 2.194 71 E HA 0.438 4.780 4.350 -0.013 0.000 0.284 71 E C -0.928 175.665 176.600 -0.011 0.000 1.035 71 E CA -0.086 56.309 56.400 -0.008 0.000 0.836 71 E CB 1.435 31.133 29.700 -0.004 0.000 1.070 71 E HN 0.635 nan 8.360 nan 0.000 0.401 72 L N 4.310 125.522 121.223 -0.018 0.000 2.287 72 L HA 0.251 4.583 4.340 -0.013 0.000 0.287 72 L C 0.878 177.728 176.870 -0.033 0.000 1.022 72 L CA -0.688 54.136 54.840 -0.027 0.000 0.814 72 L CB 0.991 43.027 42.059 -0.038 0.000 1.217 72 L HN 0.305 nan 8.230 nan 0.000 0.420 73 E N 2.256 122.440 120.200 -0.027 0.000 2.392 73 E HA 0.230 4.572 4.350 -0.013 0.000 0.259 73 E C 0.350 176.912 176.600 -0.064 0.000 1.108 73 E CA -0.515 55.872 56.400 -0.022 0.000 0.916 73 E CB 0.886 30.586 29.700 0.000 0.000 0.989 73 E HN 0.670 nan 8.360 nan 0.000 0.432 74 G N 0.981 109.744 108.800 -0.061 0.000 2.594 74 G HA2 0.262 4.214 3.960 -0.013 0.000 0.243 74 G HA3 0.262 4.214 3.960 -0.013 0.000 0.243 74 G C -0.173 174.609 174.900 -0.197 0.000 1.229 74 G CA -0.178 44.802 45.100 -0.200 0.000 0.843 74 G HN 0.581 nan 8.290 nan 0.000 0.578 75 K N -0.897 119.243 120.400 -0.433 0.000 2.614 75 K HA 0.485 4.797 4.320 -0.013 0.000 0.293 75 K C -1.993 174.359 176.600 -0.413 0.000 1.045 75 K CA -1.127 55.014 56.287 -0.243 0.000 0.880 75 K CB 1.105 33.547 32.500 -0.097 0.000 1.552 75 K HN 0.372 nan 8.250 nan 0.000 0.404 76 Y N 0.248 120.578 120.300 0.050 0.000 2.393 76 Y HA 0.511 5.055 4.550 -0.010 0.000 0.341 76 Y C -0.346 175.599 175.900 0.074 0.000 0.988 76 Y CA -0.666 57.495 58.100 0.101 0.000 1.078 76 Y CB 2.486 41.033 38.460 0.144 0.000 1.203 76 Y HN 0.522 nan 8.280 nan 0.000 0.453 77 V N 0.770 120.827 119.914 0.237 0.000 2.914 77 V HA 0.779 4.891 4.120 -0.013 0.000 0.314 77 V C -3.033 173.173 176.094 0.186 0.000 1.084 77 V CA -3.286 59.111 62.300 0.162 0.000 0.963 77 V CB 2.039 33.920 31.823 0.097 0.000 1.025 77 V HN 0.476 nan 8.190 nan 0.000 0.432 78 P HA 0.304 nan 4.420 nan 0.000 0.272 78 P C -0.982 176.409 177.300 0.152 0.000 1.223 78 P CA 0.301 63.502 63.100 0.169 0.000 0.784 78 P CB 0.130 31.920 31.700 0.150 0.000 0.923 79 H N 2.015 121.113 119.070 0.047 0.000 3.042 79 H HA 0.359 4.915 4.556 0.001 0.000 0.345 79 H C -1.985 173.370 175.328 0.046 0.000 1.052 79 H CA -0.578 55.412 56.048 -0.098 0.000 1.311 79 H CB 0.782 30.191 29.762 -0.589 0.000 1.810 79 H HN 0.230 nan 8.280 nan 0.000 0.505 80 F N 4.897 124.361 119.950 -0.811 0.000 2.458 80 F HA 0.411 4.930 4.527 -0.013 0.000 0.336 80 F C -0.898 174.418 175.800 -0.806 0.000 1.114 80 F CA -0.710 56.819 58.000 -0.786 0.000 0.987 80 F CB 1.206 39.822 39.000 -0.640 0.000 1.130 80 F HN 0.484 nan 8.300 nan 0.000 0.458 81 K N 7.906 127.564 120.400 -1.236 0.000 2.394 81 K HA 0.550 4.862 4.320 -0.013 0.000 0.260 81 K C -2.953 172.874 176.600 -1.289 0.000 0.967 81 K CA -2.094 53.644 56.287 -0.915 0.000 0.855 81 K CB 1.562 33.828 32.500 -0.389 0.000 1.101 81 K HN 0.274 nan 8.250 nan 0.000 0.433 82 P HA 0.071 nan 4.420 nan 0.000 0.268 82 P C -0.289 176.716 177.300 -0.491 0.000 1.204 82 P CA -0.159 62.450 63.100 -0.818 0.000 0.768 82 P CB 1.134 32.581 31.700 -0.422 0.000 0.842 83 G N 2.130 110.690 108.800 -0.399 0.000 2.572 83 G HA2 0.064 4.016 3.960 -0.013 0.000 0.261 83 G HA3 0.064 4.016 3.960 -0.013 0.000 0.261 83 G C 0.921 175.736 174.900 -0.142 0.000 1.197 83 G CA -0.441 44.533 45.100 -0.211 0.000 0.870 83 G HN 0.458 nan 8.290 nan 0.000 0.548 84 K N -0.332 120.016 120.400 -0.087 0.000 2.015 84 K HA -0.204 4.108 4.320 -0.013 0.000 0.216 84 K C 2.153 178.728 176.600 -0.042 0.000 1.052 84 K CA 2.157 58.410 56.287 -0.058 0.000 0.937 84 K CB -0.239 32.240 32.500 -0.034 0.000 0.719 84 K HN 0.693 nan 8.250 nan 0.000 0.446 85 E N 0.246 120.434 120.200 -0.021 0.000 2.049 85 E HA -0.245 4.097 4.350 -0.013 0.000 0.198 85 E C 2.126 178.721 176.600 -0.009 0.000 1.007 85 E CA 1.593 57.993 56.400 -0.000 0.000 0.809 85 E CB -0.148 29.570 29.700 0.029 0.000 0.749 85 E HN 0.293 nan 8.360 nan 0.000 0.450 86 L N 1.289 122.490 121.223 -0.036 0.000 2.046 86 L HA -0.163 4.169 4.340 -0.013 0.000 0.208 86 L C 2.351 179.180 176.870 -0.068 0.000 1.077 86 L CA 1.643 56.444 54.840 -0.064 0.000 0.747 86 L CB -0.324 41.620 42.059 -0.192 0.000 0.896 86 L HN 0.010 nan 8.230 nan 0.000 0.432 87 R N -0.292 120.156 120.500 -0.087 0.000 2.083 87 R HA -0.164 4.168 4.340 -0.013 0.000 0.237 87 R C 1.942 178.224 176.300 -0.029 0.000 1.137 87 R CA 1.795 57.853 56.100 -0.070 0.000 0.951 87 R CB -0.526 29.726 30.300 -0.079 0.000 0.851 87 R HN 0.510 nan 8.270 nan 0.000 0.434 88 D N -0.003 120.384 120.400 -0.021 0.000 2.084 88 D HA -0.115 4.517 4.640 -0.013 0.000 0.196 88 D C 1.968 178.272 176.300 0.007 0.000 0.985 88 D CA 1.123 55.122 54.000 -0.003 0.000 0.826 88 D CB -0.258 40.540 40.800 -0.002 0.000 0.978 88 D HN 0.164 nan 8.370 nan 0.000 0.456 89 R N 0.659 121.163 120.500 0.008 0.000 2.159 89 R HA -0.046 4.286 4.340 -0.013 0.000 0.237 89 R C 2.059 178.370 176.300 0.018 0.000 1.131 89 R CA 1.147 57.257 56.100 0.016 0.000 0.982 89 R CB -0.118 30.197 30.300 0.025 0.000 0.868 89 R HN 0.113 nan 8.270 nan 0.000 0.453 90 A N 1.035 123.864 122.820 0.015 0.000 1.943 90 A HA -0.052 4.260 4.320 -0.013 0.000 0.213 90 A C 0.961 178.569 177.584 0.041 0.000 1.181 90 A CA 0.135 52.186 52.037 0.024 0.000 0.653 90 A CB -0.137 18.872 19.000 0.014 0.000 0.833 90 A HN 0.210 nan 8.150 nan 0.000 0.451 91 N N 1.342 120.069 118.700 0.044 0.000 2.421 91 N HA 0.184 4.916 4.740 -0.013 0.000 0.260 91 N C 0.920 176.481 175.510 0.085 0.000 1.173 91 N CA 0.015 53.117 53.050 0.086 0.000 0.960 91 N CB -0.019 38.508 38.487 0.068 0.000 1.273 91 N HN 0.500 nan 8.380 nan 0.000 0.497 92 I N 0.371 120.991 120.570 0.082 0.000 2.353 92 I HA 0.012 4.175 4.170 -0.013 0.000 0.248 92 I C 0.008 176.078 176.117 -0.077 0.000 1.119 92 I CA 0.340 61.616 61.300 -0.041 0.000 1.417 92 I CB -0.481 37.426 38.000 -0.154 0.000 1.078 92 I HN 0.203 nan 8.210 nan 0.000 0.421 93 Y N 3.260 123.558 120.300 -0.004 0.000 2.578 93 Y HA 0.332 4.875 4.550 -0.011 0.000 0.339 93 Y C 1.789 177.687 175.900 -0.005 0.000 1.231 93 Y CA 0.301 58.398 58.100 -0.004 0.000 1.461 93 Y CB -0.388 38.069 38.460 -0.005 0.000 1.323 93 Y HN 0.166 nan 8.280 nan 0.000 0.590 94 G N 0.000 108.873 108.800 0.122 0.000 5.446 94 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 94 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 94 G CA 0.000 45.141 45.100 0.069 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925