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 1n8r_1_W DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.528 174.700 -0.287 0.000 1.109 1 T CA 0.000 61.947 62.100 -0.255 0.000 1.349 1 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 2 V N 2.048 121.902 119.914 -0.101 0.000 2.636 2 V HA 0.072 4.192 4.120 0.000 0.000 0.258 2 V C 1.235 177.330 176.094 0.001 0.000 1.092 2 V CA 1.854 64.146 62.300 -0.013 0.000 1.110 2 V CB -0.841 30.982 31.823 -0.001 0.000 0.685 2 V HN 0.532 nan 8.190 nan 0.000 0.481 3 L N 0.199 121.370 121.223 -0.087 0.000 2.353 3 L HA 0.562 4.902 4.340 0.000 0.000 0.270 3 L C -0.349 176.457 176.870 -0.106 0.000 1.003 3 L CA -0.578 54.244 54.840 -0.030 0.000 0.862 3 L CB 0.854 42.902 42.059 -0.019 0.000 1.221 3 L HN 0.201 nan 8.230 nan 0.000 0.430 4 H N 2.057 121.127 119.070 -0.000 0.000 2.509 4 H HA 0.339 4.895 4.556 -0.000 0.000 0.359 4 H C 1.169 176.497 175.328 -0.000 0.000 1.253 4 H CA -0.281 55.767 56.048 -0.000 0.000 1.373 4 H CB 1.117 30.878 29.762 -0.000 0.000 1.555 4 H HN 0.364 nan 8.280 nan 0.000 0.586 5 V N 0.633 120.623 119.914 0.127 0.000 2.427 5 V HA -0.233 3.887 4.120 0.000 0.000 0.248 5 V C 2.024 178.154 176.094 0.060 0.000 1.051 5 V CA 1.703 64.043 62.300 0.067 0.000 1.048 5 V CB -0.531 31.321 31.823 0.048 0.000 0.666 5 V HN 0.701 nan 8.190 nan 0.000 0.456 6 Q N 0.101 119.942 119.800 0.068 0.000 2.030 6 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 6 Q C 2.275 178.295 176.000 0.034 0.000 0.986 6 Q CA 2.081 57.906 55.803 0.036 0.000 0.843 6 Q CB -0.305 28.443 28.738 0.016 0.000 0.904 6 Q HN 0.726 nan 8.270 nan 0.000 0.420 7 E N 0.568 120.797 120.200 0.050 0.000 2.130 7 E HA -0.207 4.143 4.350 0.000 0.000 0.196 7 E C 1.994 178.614 176.600 0.034 0.000 0.998 7 E CA 1.074 57.500 56.400 0.042 0.000 0.806 7 E CB -0.261 29.480 29.700 0.068 0.000 0.738 7 E HN 0.422 nan 8.360 nan 0.000 0.459 8 I N 0.643 121.235 120.570 0.037 0.000 2.252 8 I HA -0.212 3.958 4.170 0.000 0.000 0.245 8 I C 2.481 178.609 176.117 0.018 0.000 1.102 8 I CA 0.972 62.287 61.300 0.024 0.000 1.385 8 I CB -0.191 37.822 38.000 0.021 0.000 1.064 8 I HN -0.009 nan 8.210 nan 0.000 0.414 9 R N 0.563 121.074 120.500 0.019 0.000 2.189 9 R HA -0.123 4.217 4.340 0.000 0.000 0.223 9 R C 1.191 177.498 176.300 0.011 0.000 1.092 9 R CA 0.946 57.054 56.100 0.013 0.000 0.989 9 R CB -0.123 30.185 30.300 0.014 0.000 0.876 9 R HN 0.327 nan 8.270 nan 0.000 0.457 10 D N -0.195 120.212 120.400 0.012 0.000 2.349 10 D HA 0.023 4.663 4.640 0.000 0.000 0.215 10 D C 0.549 176.854 176.300 0.008 0.000 1.016 10 D CA 0.634 54.639 54.000 0.008 0.000 0.870 10 D CB 0.252 41.057 40.800 0.008 0.000 0.917 10 D HN 0.179 nan 8.370 nan 0.000 0.524 11 M N -0.304 119.302 119.600 0.009 0.000 2.227 11 M HA 0.125 4.605 4.480 0.000 0.000 0.316 11 M C 0.807 177.111 176.300 0.006 0.000 1.144 11 M CA 0.028 55.333 55.300 0.008 0.000 1.121 11 M CB 1.283 33.889 32.600 0.009 0.000 1.440 11 M HN -0.274 nan 8.290 nan 0.000 0.473 12 T N 0.202 114.759 114.554 0.005 0.000 2.922 12 T HA 0.265 4.615 4.350 0.000 0.000 0.285 12 T C -1.911 172.792 174.700 0.004 0.000 1.005 12 T CA -2.031 60.071 62.100 0.004 0.000 1.061 12 T CB 1.069 69.939 68.868 0.003 0.000 1.007 12 T HN 0.337 nan 8.240 nan 0.000 0.502 13 P HA -0.142 nan 4.420 nan 0.000 0.218 13 P C 1.034 178.335 177.300 0.003 0.000 1.152 13 P CA 1.412 64.514 63.100 0.003 0.000 0.857 13 P CB 0.040 31.741 31.700 0.003 0.000 0.787 14 A N -0.592 122.229 122.820 0.003 0.000 2.014 14 A HA -0.178 4.142 4.320 0.000 0.000 0.218 14 A C 2.040 179.626 177.584 0.003 0.000 1.163 14 A CA 1.367 53.406 52.037 0.003 0.000 0.652 14 A CB -0.869 18.133 19.000 0.002 0.000 0.808 14 A HN 0.214 nan 8.150 nan 0.000 0.449 15 E N -0.491 119.712 120.200 0.004 0.000 2.216 15 E HA -0.082 4.268 4.350 0.000 0.000 0.192 15 E C 2.213 178.816 176.600 0.005 0.000 0.988 15 E CA 0.513 56.916 56.400 0.004 0.000 0.834 15 E CB -0.062 29.641 29.700 0.005 0.000 0.772 15 E HN 0.547 nan 8.360 nan 0.000 0.479 16 R N 1.075 121.578 120.500 0.005 0.000 2.062 16 R HA -0.082 4.258 4.340 0.000 0.000 0.229 16 R C 2.147 178.449 176.300 0.003 0.000 1.128 16 R CA 1.138 57.241 56.100 0.005 0.000 0.960 16 R CB -0.129 30.173 30.300 0.004 0.000 0.855 16 R HN 0.184 nan 8.270 nan 0.000 0.432 17 E N 0.747 120.949 120.200 0.003 0.000 2.110 17 E HA -0.175 4.175 4.350 0.000 0.000 0.193 17 E C 2.051 178.652 176.600 0.002 0.000 0.988 17 E CA 1.155 57.556 56.400 0.002 0.000 0.804 17 E CB -0.098 29.603 29.700 0.002 0.000 0.745 17 E HN 0.358 nan 8.360 nan 0.000 0.458 18 A N 1.452 124.274 122.820 0.002 0.000 1.898 18 A HA -0.217 4.103 4.320 0.000 0.000 0.216 18 A C 2.085 179.670 177.584 0.002 0.000 1.181 18 A CA 1.636 53.674 52.037 0.002 0.000 0.620 18 A CB -0.306 18.695 19.000 0.003 0.000 0.819 18 A HN 0.117 nan 8.150 nan 0.000 0.442 19 E N -0.339 119.863 120.200 0.003 0.000 2.106 19 E HA -0.122 4.228 4.350 0.000 0.000 0.192 19 E C 1.749 178.350 176.600 0.002 0.000 0.984 19 E CA 0.956 57.358 56.400 0.003 0.000 0.806 19 E CB -0.389 29.314 29.700 0.005 0.000 0.750 19 E HN 0.366 nan 8.360 nan 0.000 0.458 20 L N 1.148 122.372 121.223 0.001 0.000 1.970 20 L HA -0.164 4.176 4.340 0.000 0.000 0.212 20 L C 1.588 178.457 176.870 -0.000 0.000 1.071 20 L CA 2.217 57.057 54.840 0.000 0.000 0.751 20 L CB -0.782 41.277 42.059 0.000 0.000 0.889 20 L HN 0.127 nan 8.230 nan 0.000 0.432 21 D N -0.567 119.833 120.400 0.000 0.000 2.309 21 D HA -0.174 4.466 4.640 0.000 0.000 0.212 21 D C 1.609 177.909 176.300 0.000 0.000 0.968 21 D CA 1.051 55.051 54.000 0.000 0.000 0.882 21 D CB 0.010 40.810 40.800 0.000 0.000 0.918 21 D HN 0.516 nan 8.370 nan 0.000 0.503 22 D N 0.066 120.466 120.400 0.000 0.000 2.149 22 D HA 0.002 4.642 4.640 0.000 0.000 0.206 22 D C 2.452 178.751 176.300 -0.001 0.000 0.967 22 D CA 0.170 54.170 54.000 0.000 0.000 0.848 22 D CB 0.200 41.001 40.800 0.001 0.000 0.998 22 D HN 0.214 nan 8.370 nan 0.000 0.474 23 L N 1.018 122.241 121.223 -0.001 0.000 2.046 23 L HA -0.160 4.180 4.340 0.000 0.000 0.208 23 L C 2.487 179.355 176.870 -0.003 0.000 1.077 23 L CA 1.110 55.948 54.840 -0.003 0.000 0.747 23 L CB -0.276 41.780 42.059 -0.004 0.000 0.896 23 L HN -0.060 nan 8.230 nan 0.000 0.432 24 K N -0.527 119.872 120.400 -0.002 0.000 2.074 24 K HA -0.183 4.137 4.320 0.000 0.000 0.209 24 K C 2.060 178.659 176.600 -0.002 0.000 1.048 24 K CA 1.986 58.272 56.287 -0.002 0.000 0.926 24 K CB -0.361 32.138 32.500 -0.002 0.000 0.713 24 K HN 0.319 nan 8.250 nan 0.000 0.444 25 T N 0.850 115.403 114.554 -0.001 0.000 2.777 25 T HA -0.164 4.186 4.350 0.000 0.000 0.266 25 T C 1.753 176.452 174.700 -0.002 0.000 1.040 25 T CA 1.259 63.358 62.100 -0.001 0.000 1.141 25 T CB -0.108 68.759 68.868 -0.001 0.000 0.868 25 T HN 0.361 nan 8.240 nan 0.000 0.444 26 E N 0.298 120.497 120.200 -0.002 0.000 2.085 26 E HA -0.149 4.201 4.350 0.000 0.000 0.194 26 E C 2.138 178.737 176.600 -0.003 0.000 0.994 26 E CA 0.841 57.240 56.400 -0.002 0.000 0.801 26 E CB -0.151 29.547 29.700 -0.002 0.000 0.743 26 E HN 0.227 nan 8.360 nan 0.000 0.453 27 L N 0.792 122.013 121.223 -0.003 0.000 1.989 27 L HA -0.178 4.162 4.340 0.000 0.000 0.211 27 L C 2.347 179.215 176.870 -0.003 0.000 1.071 27 L CA 1.501 56.339 54.840 -0.004 0.000 0.749 27 L CB -0.808 41.249 42.059 -0.004 0.000 0.890 27 L HN 0.264 nan 8.230 nan 0.000 0.431 28 L N 0.113 121.335 121.223 -0.002 0.000 2.042 28 L HA -0.251 4.089 4.340 0.000 0.000 0.210 28 L C 2.216 179.085 176.870 -0.002 0.000 1.076 28 L CA 1.863 56.701 54.840 -0.002 0.000 0.749 28 L CB -1.018 41.040 42.059 -0.002 0.000 0.893 28 L HN 0.422 nan 8.230 nan 0.000 0.432 29 N N -0.331 118.368 118.700 -0.002 0.000 2.381 29 N HA -0.085 4.655 4.740 0.000 0.000 0.182 29 N C 1.718 177.227 175.510 -0.002 0.000 1.025 29 N CA 1.181 54.231 53.050 -0.001 0.000 0.888 29 N CB -0.223 38.263 38.487 -0.001 0.000 0.965 29 N HN 0.539 nan 8.380 nan 0.000 0.438 30 A N 1.740 124.558 122.820 -0.002 0.000 1.854 30 A HA -0.043 4.277 4.320 0.000 0.000 0.214 30 A C 2.230 179.812 177.584 -0.002 0.000 1.192 30 A CA 0.807 52.843 52.037 -0.002 0.000 0.611 30 A CB -0.407 18.591 19.000 -0.003 0.000 0.832 30 A HN 0.156 nan 8.150 nan 0.000 0.442 31 R N -0.248 120.251 120.500 -0.002 0.000 2.117 31 R HA -0.168 4.172 4.340 0.000 0.000 0.243 31 R C 2.392 178.691 176.300 -0.002 0.000 1.143 31 R CA 1.293 57.392 56.100 -0.002 0.000 0.968 31 R CB -0.512 29.787 30.300 -0.002 0.000 0.863 31 R HN 0.537 nan 8.270 nan 0.000 0.444 32 A N 0.591 123.410 122.820 -0.002 0.000 1.858 32 A HA -0.118 4.202 4.320 0.000 0.000 0.216 32 A C 2.359 179.942 177.584 -0.001 0.000 1.190 32 A CA 1.457 53.493 52.037 -0.001 0.000 0.617 32 A CB -0.625 18.374 19.000 -0.001 0.000 0.827 32 A HN 0.125 nan 8.150 nan 0.000 0.443 33 V N 0.137 120.050 119.914 -0.001 0.000 2.392 33 V HA -0.318 3.802 4.120 0.000 0.000 0.249 33 V C 2.709 178.802 176.094 -0.001 0.000 1.059 33 V CA 2.387 64.686 62.300 -0.001 0.000 1.051 33 V CB -0.765 31.057 31.823 -0.001 0.000 0.658 33 V HN 0.774 nan 8.190 nan 0.000 0.455 34 Q N -0.239 119.560 119.800 -0.002 0.000 2.083 34 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 34 Q C 2.209 178.208 176.000 -0.001 0.000 0.969 34 Q CA 1.475 57.277 55.803 -0.002 0.000 0.838 34 Q CB -0.248 28.489 28.738 -0.002 0.000 0.900 34 Q HN 0.621 nan 8.270 nan 0.000 0.436 35 A N 0.218 123.037 122.820 -0.001 0.000 2.125 35 A HA 0.035 4.355 4.320 0.000 0.000 0.219 35 A C 1.728 179.311 177.584 -0.001 0.000 1.156 35 A CA 1.286 53.323 52.037 -0.001 0.000 0.671 35 A CB -0.341 18.658 19.000 -0.001 0.000 0.794 35 A HN 0.427 nan 8.150 nan 0.000 0.459 36 A N -1.414 121.405 122.820 -0.001 0.000 2.577 36 A HA 0.473 4.793 4.320 0.000 0.000 0.280 36 A C 1.533 179.117 177.584 -0.001 0.000 1.331 36 A CA 0.742 52.778 52.037 -0.001 0.000 0.935 36 A CB -1.155 17.844 19.000 -0.001 0.000 1.082 36 A HN 1.685 nan 8.150 nan 0.000 0.525 37 G N -0.524 108.275 108.800 -0.001 0.000 2.212 37 G HA2 -0.156 3.804 3.960 0.000 0.000 0.267 37 G HA3 -0.156 3.804 3.960 0.000 0.000 0.267 37 G C 0.801 175.700 174.900 -0.001 0.000 1.002 37 G CA 0.453 45.552 45.100 -0.001 0.000 0.729 37 G HN 1.538 nan 8.290 nan 0.000 0.517 38 G N -0.680 108.120 108.800 -0.001 0.000 2.272 38 G HA2 0.546 4.506 3.960 0.000 0.000 0.247 38 G HA3 0.546 4.506 3.960 0.000 0.000 0.247 38 G C 1.045 175.944 174.900 -0.001 0.000 1.272 38 G CA 0.528 45.628 45.100 -0.001 0.000 0.921 38 G HN 1.352 nan 8.290 nan 0.000 0.495 39 A N 4.572 127.392 122.820 -0.001 0.000 2.147 39 A HA 0.244 4.564 4.320 0.000 0.000 0.211 39 A C 0.176 177.759 177.584 -0.001 0.000 1.160 39 A CA 0.327 52.364 52.037 -0.001 0.000 0.781 39 A CB -0.186 18.814 19.000 -0.001 0.000 0.842 39 A HN 0.569 nan 8.150 nan 0.000 0.475 40 P HA -0.028 nan 4.420 nan 0.000 0.288 40 P C -0.178 177.122 177.300 -0.001 0.000 1.448 40 P CA 0.240 63.340 63.100 -0.001 0.000 0.764 40 P CB -0.549 31.150 31.700 -0.001 0.000 1.472 41 E N 1.014 121.213 120.200 -0.001 0.000 2.435 41 E HA 0.167 4.517 4.350 0.000 0.000 0.254 41 E C 0.477 177.076 176.600 -0.002 0.000 1.289 41 E CA -0.038 56.361 56.400 -0.002 0.000 0.983 41 E CB 0.192 29.891 29.700 -0.002 0.000 1.010 41 E HN 0.101 nan 8.360 nan 0.000 0.509 42 N N 0.492 119.190 118.700 -0.003 0.000 2.658 42 N HA 0.085 4.825 4.740 0.000 0.000 0.238 42 N C -2.422 173.086 175.510 -0.004 0.000 1.495 42 N CA -0.466 52.582 53.050 -0.003 0.000 0.883 42 N CB 0.981 39.466 38.487 -0.003 0.000 1.463 42 N HN 0.187 nan 8.380 nan 0.000 0.531 43 P HA -0.251 nan 4.420 nan 0.000 0.228 43 P C 1.528 178.825 177.300 -0.006 0.000 1.153 43 P CA 1.892 64.989 63.100 -0.005 0.000 0.897 43 P CB 0.136 31.834 31.700 -0.004 0.000 0.782 44 G N -1.430 107.366 108.800 -0.007 0.000 2.448 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 44 G C 1.660 176.553 174.900 -0.011 0.000 1.127 44 G CA 0.597 45.692 45.100 -0.009 0.000 0.766 44 G HN 0.292 nan 8.290 nan 0.000 0.552 45 R N -0.635 119.859 120.500 -0.010 0.000 2.090 45 R HA 0.257 4.597 4.340 0.000 0.000 0.219 45 R C 2.439 178.733 176.300 -0.011 0.000 1.100 45 R CA 0.403 56.496 56.100 -0.011 0.000 0.991 45 R CB -0.349 29.946 30.300 -0.009 0.000 0.893 45 R HN 0.401 nan 8.270 nan 0.000 0.443 46 I N 1.680 122.245 120.570 -0.008 0.000 2.530 46 I HA -0.315 3.855 4.170 0.000 0.000 0.257 46 I C 2.230 178.342 176.117 -0.009 0.000 1.179 46 I CA 1.448 62.743 61.300 -0.008 0.000 1.440 46 I CB 0.030 38.026 38.000 -0.006 0.000 1.087 46 I HN 0.093 nan 8.210 nan 0.000 0.440 47 K N 0.307 120.701 120.400 -0.010 0.000 2.098 47 K HA -0.127 4.193 4.320 0.000 0.000 0.203 47 K C 1.922 178.513 176.600 -0.015 0.000 1.051 47 K CA 0.813 57.093 56.287 -0.011 0.000 0.957 47 K CB 0.033 32.526 32.500 -0.011 0.000 0.738 47 K HN 0.218 nan 8.250 nan 0.000 0.447 48 E N 1.312 121.501 120.200 -0.018 0.000 2.072 48 E HA -0.163 4.187 4.350 0.000 0.000 0.191 48 E C 2.124 178.710 176.600 -0.022 0.000 0.985 48 E CA 0.811 57.197 56.400 -0.025 0.000 0.801 48 E CB -0.228 29.455 29.700 -0.029 0.000 0.750 48 E HN 0.343 nan 8.360 nan 0.000 0.452 49 L N 0.552 121.765 121.223 -0.017 0.000 2.081 49 L HA -0.246 4.094 4.340 0.000 0.000 0.212 49 L C 2.663 179.525 176.870 -0.013 0.000 1.080 49 L CA 1.436 56.268 54.840 -0.014 0.000 0.754 49 L CB -0.275 41.778 42.059 -0.010 0.000 0.893 49 L HN 0.090 nan 8.230 nan 0.000 0.433 50 R N -0.309 120.184 120.500 -0.012 0.000 2.066 50 R HA -0.137 4.203 4.340 0.000 0.000 0.232 50 R C 2.329 178.621 176.300 -0.013 0.000 1.131 50 R CA 1.146 57.239 56.100 -0.011 0.000 0.955 50 R CB -0.211 30.084 30.300 -0.009 0.000 0.851 50 R HN 0.324 nan 8.270 nan 0.000 0.432 51 K N 0.477 120.867 120.400 -0.017 0.000 2.057 51 K HA -0.071 4.249 4.320 0.000 0.000 0.207 51 K C 2.209 178.796 176.600 -0.021 0.000 1.049 51 K CA 1.261 57.537 56.287 -0.019 0.000 0.931 51 K CB -0.144 32.341 32.500 -0.025 0.000 0.714 51 K HN 0.136 nan 8.250 nan 0.000 0.440 52 A N 1.752 124.558 122.820 -0.024 0.000 1.883 52 A HA -0.184 4.136 4.320 0.000 0.000 0.217 52 A C 2.116 179.692 177.584 -0.014 0.000 1.186 52 A CA 1.434 53.457 52.037 -0.023 0.000 0.624 52 A CB -0.683 18.304 19.000 -0.023 0.000 0.822 52 A HN 0.191 nan 8.150 nan 0.000 0.444 53 I N -0.293 120.270 120.570 -0.011 0.000 2.208 53 I HA -0.317 3.853 4.170 0.000 0.000 0.245 53 I C 2.980 179.094 176.117 -0.006 0.000 1.097 53 I CA 1.064 62.360 61.300 -0.007 0.000 1.363 53 I CB -0.444 37.552 38.000 -0.006 0.000 1.051 53 I HN 0.394 nan 8.210 nan 0.000 0.413 54 A N 1.112 123.927 122.820 -0.008 0.000 1.858 54 A HA -0.216 4.104 4.320 0.000 0.000 0.216 54 A C 2.415 179.996 177.584 -0.006 0.000 1.190 54 A CA 1.540 53.573 52.037 -0.007 0.000 0.617 54 A CB -0.620 18.375 19.000 -0.008 0.000 0.827 54 A HN 0.305 nan 8.150 nan 0.000 0.443 55 R N -0.436 120.059 120.500 -0.008 0.000 2.094 55 R HA -0.162 4.178 4.340 0.000 0.000 0.239 55 R C 2.099 178.398 176.300 -0.001 0.000 1.137 55 R CA 1.850 57.947 56.100 -0.005 0.000 0.943 55 R CB -0.759 29.536 30.300 -0.009 0.000 0.850 55 R HN 0.598 nan 8.270 nan 0.000 0.433 56 I N 1.145 121.714 120.570 -0.002 0.000 2.118 56 I HA -0.331 3.839 4.170 0.000 0.000 0.241 56 I C 2.402 178.520 176.117 0.001 0.000 1.070 56 I CA 1.602 62.903 61.300 0.001 0.000 1.327 56 I CB -0.403 37.598 38.000 0.001 0.000 1.034 56 I HN 0.193 nan 8.210 nan 0.000 0.405 57 K N 0.247 120.647 120.400 -0.001 0.000 2.074 57 K HA -0.175 4.145 4.320 0.000 0.000 0.209 57 K C 2.119 178.720 176.600 0.000 0.000 1.048 57 K CA 2.070 58.357 56.287 -0.000 0.000 0.926 57 K CB -0.366 32.133 32.500 -0.001 0.000 0.713 57 K HN 0.361 nan 8.250 nan 0.000 0.444 58 T N 1.765 116.319 114.554 -0.000 0.000 2.746 58 T HA -0.110 4.240 4.350 0.000 0.000 0.267 58 T C 1.836 176.538 174.700 0.002 0.000 1.039 58 T CA 1.037 63.137 62.100 0.001 0.000 1.142 58 T CB -0.079 68.789 68.868 0.000 0.000 0.866 58 T HN 0.056 nan 8.240 nan 0.000 0.444 59 I N 1.785 122.357 120.570 0.003 0.000 2.179 59 I HA -0.142 4.028 4.170 0.000 0.000 0.242 59 I C 2.569 178.688 176.117 0.004 0.000 1.088 59 I CA 1.360 62.663 61.300 0.005 0.000 1.357 59 I CB -1.532 36.471 38.000 0.006 0.000 1.051 59 I HN 0.387 nan 8.210 nan 0.000 0.409 60 Q N 0.572 120.374 119.800 0.003 0.000 2.173 60 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 60 Q C 2.291 178.292 176.000 0.002 0.000 0.989 60 Q CA 1.785 57.590 55.803 0.003 0.000 0.872 60 Q CB -0.542 28.197 28.738 0.002 0.000 0.909 60 Q HN 0.654 nan 8.270 nan 0.000 0.420 61 G N 1.231 110.032 108.800 0.002 0.000 2.414 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 61 G C 1.115 176.016 174.900 0.002 0.000 1.188 61 G CA 0.665 45.766 45.100 0.002 0.000 0.783 61 G HN 0.330 nan 8.290 nan 0.000 0.537 62 E N 0.598 120.800 120.200 0.003 0.000 2.085 62 E HA -0.138 4.212 4.350 0.000 0.000 0.194 62 E C 2.321 178.923 176.600 0.003 0.000 0.994 62 E CA 1.134 57.536 56.400 0.003 0.000 0.801 62 E CB -0.072 29.630 29.700 0.004 0.000 0.743 62 E HN 0.387 nan 8.360 nan 0.000 0.453 63 E N -0.598 119.604 120.200 0.003 0.000 2.358 63 E HA -0.031 4.319 4.350 0.000 0.000 0.195 63 E C 1.341 177.943 176.600 0.002 0.000 1.010 63 E CA 0.810 57.211 56.400 0.003 0.000 0.856 63 E CB 0.465 30.167 29.700 0.004 0.000 0.795 63 E HN 0.433 nan 8.360 nan 0.000 0.504 64 G N 1.616 110.417 108.800 0.002 0.000 2.134 64 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 64 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 64 G C -0.359 174.542 174.900 0.002 0.000 0.993 64 G CA 0.132 45.233 45.100 0.002 0.000 0.669 64 G HN 0.326 nan 8.290 nan 0.000 0.519 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000