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 1q86_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 0.000 174.520 174.700 -0.301 0.000 1.109 1 T CA 0.000 61.929 62.100 -0.284 0.000 1.349 1 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 2 V N 2.085 121.942 119.914 -0.094 0.000 2.909 2 V HA 0.108 4.228 4.120 0.000 0.000 0.265 2 V C 1.068 177.178 176.094 0.026 0.000 1.128 2 V CA 1.773 64.075 62.300 0.003 0.000 1.149 2 V CB -0.854 30.974 31.823 0.008 0.000 0.725 2 V HN 0.527 nan 8.190 nan 0.000 0.511 3 L N 0.104 121.286 121.223 -0.069 0.000 2.415 3 L HA 0.571 4.911 4.340 0.000 0.000 0.268 3 L C -0.452 176.366 176.870 -0.087 0.000 0.984 3 L CA -0.587 54.249 54.840 -0.007 0.000 0.853 3 L CB 1.094 43.146 42.059 -0.010 0.000 1.215 3 L HN 0.179 nan 8.230 nan 0.000 0.419 4 H N 2.090 121.160 119.070 -0.000 0.000 2.508 4 H HA 0.369 4.925 4.556 -0.000 0.000 0.358 4 H C 1.223 176.551 175.328 -0.000 0.000 1.212 4 H CA -0.238 55.810 56.048 -0.000 0.000 1.356 4 H CB 1.130 30.892 29.762 -0.000 0.000 1.525 4 H HN 0.366 nan 8.280 nan 0.000 0.578 5 V N 0.724 120.710 119.914 0.121 0.000 2.295 5 V HA -0.281 3.839 4.120 0.000 0.000 0.246 5 V C 2.079 178.209 176.094 0.060 0.000 1.049 5 V CA 1.865 64.204 62.300 0.065 0.000 1.024 5 V CB -0.581 31.270 31.823 0.048 0.000 0.648 5 V HN 0.716 nan 8.190 nan 0.000 0.447 6 Q N 0.043 119.884 119.800 0.068 0.000 2.045 6 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 6 Q C 2.284 178.305 176.000 0.034 0.000 0.991 6 Q CA 2.151 57.977 55.803 0.038 0.000 0.851 6 Q CB -0.340 28.411 28.738 0.020 0.000 0.911 6 Q HN 0.735 nan 8.270 nan 0.000 0.418 7 E N 0.486 120.716 120.200 0.049 0.000 2.171 7 E HA -0.196 4.154 4.350 0.000 0.000 0.197 7 E C 1.919 178.538 176.600 0.033 0.000 0.997 7 E CA 0.999 57.423 56.400 0.041 0.000 0.810 7 E CB -0.239 29.499 29.700 0.064 0.000 0.738 7 E HN 0.441 nan 8.360 nan 0.000 0.467 8 I N 0.423 121.015 120.570 0.036 0.000 2.546 8 I HA -0.158 4.012 4.170 0.000 0.000 0.255 8 I C 2.222 178.349 176.117 0.017 0.000 1.163 8 I CA 0.791 62.105 61.300 0.024 0.000 1.457 8 I CB -0.073 37.940 38.000 0.021 0.000 1.092 8 I HN -0.023 nan 8.210 nan 0.000 0.434 9 R N 0.217 120.728 120.500 0.018 0.000 2.280 9 R HA -0.006 4.334 4.340 0.000 0.000 0.195 9 R C 0.812 177.118 176.300 0.011 0.000 0.935 9 R CA 0.416 56.524 56.100 0.013 0.000 1.033 9 R CB 0.135 30.443 30.300 0.013 0.000 0.964 9 R HN 0.222 nan 8.270 nan 0.000 0.489 10 D N 0.047 120.454 120.400 0.012 0.000 2.328 10 D HA 0.070 4.710 4.640 0.000 0.000 0.221 10 D C 0.350 176.655 176.300 0.008 0.000 1.072 10 D CA 0.545 54.550 54.000 0.008 0.000 0.850 10 D CB 0.377 41.182 40.800 0.008 0.000 0.922 10 D HN 0.171 nan 8.370 nan 0.000 0.516 11 M N -0.449 119.157 119.600 0.009 0.000 2.471 11 M HA 0.180 4.660 4.480 0.000 0.000 0.309 11 M C 0.640 176.943 176.300 0.006 0.000 1.186 11 M CA -0.222 55.083 55.300 0.008 0.000 1.008 11 M CB 1.865 34.470 32.600 0.009 0.000 1.551 11 M HN -0.304 nan 8.290 nan 0.000 0.477 12 T N 0.216 114.773 114.554 0.005 0.000 2.928 12 T HA 0.294 4.644 4.350 0.000 0.000 0.284 12 T C -1.957 172.745 174.700 0.004 0.000 1.008 12 T CA -2.033 60.069 62.100 0.004 0.000 1.057 12 T CB 1.128 69.998 68.868 0.003 0.000 1.018 12 T HN 0.328 nan 8.240 nan 0.000 0.493 13 P HA -0.149 nan 4.420 nan 0.000 0.218 13 P C 0.945 178.247 177.300 0.003 0.000 1.147 13 P CA 1.302 64.404 63.100 0.003 0.000 0.827 13 P CB 0.087 31.788 31.700 0.003 0.000 0.778 14 A N -0.628 122.193 122.820 0.003 0.000 1.970 14 A HA -0.151 4.169 4.320 0.000 0.000 0.216 14 A C 2.053 179.638 177.584 0.003 0.000 1.170 14 A CA 1.219 53.258 52.037 0.003 0.000 0.645 14 A CB -0.803 18.198 19.000 0.002 0.000 0.816 14 A HN 0.189 nan 8.150 nan 0.000 0.447 15 E N -0.323 119.879 120.200 0.004 0.000 2.208 15 E HA -0.109 4.241 4.350 0.000 0.000 0.193 15 E C 2.208 178.811 176.600 0.005 0.000 0.988 15 E CA 0.675 57.078 56.400 0.004 0.000 0.828 15 E CB -0.088 29.615 29.700 0.005 0.000 0.763 15 E HN 0.532 nan 8.360 nan 0.000 0.478 16 R N 1.026 121.529 120.500 0.005 0.000 2.062 16 R HA -0.078 4.262 4.340 0.000 0.000 0.229 16 R C 2.150 178.452 176.300 0.003 0.000 1.128 16 R CA 1.129 57.232 56.100 0.005 0.000 0.960 16 R CB -0.101 30.201 30.300 0.004 0.000 0.855 16 R HN 0.184 nan 8.270 nan 0.000 0.432 17 E N 0.579 120.781 120.200 0.003 0.000 2.153 17 E HA -0.167 4.183 4.350 0.000 0.000 0.194 17 E C 1.959 178.560 176.600 0.002 0.000 0.988 17 E CA 1.147 57.548 56.400 0.002 0.000 0.811 17 E CB -0.054 29.647 29.700 0.002 0.000 0.746 17 E HN 0.361 nan 8.360 nan 0.000 0.466 18 A N 1.309 124.131 122.820 0.002 0.000 1.929 18 A HA -0.168 4.152 4.320 0.000 0.000 0.216 18 A C 2.051 179.636 177.584 0.003 0.000 1.176 18 A CA 1.326 53.364 52.037 0.002 0.000 0.628 18 A CB -0.178 18.824 19.000 0.003 0.000 0.816 18 A HN 0.079 nan 8.150 nan 0.000 0.444 19 E N -0.280 119.922 120.200 0.003 0.000 2.152 19 E HA -0.103 4.247 4.350 0.000 0.000 0.192 19 E C 1.704 178.305 176.600 0.002 0.000 0.983 19 E CA 0.796 57.198 56.400 0.004 0.000 0.818 19 E CB -0.357 29.346 29.700 0.005 0.000 0.758 19 E HN 0.371 nan 8.360 nan 0.000 0.467 20 L N 1.152 122.376 121.223 0.002 0.000 1.948 20 L HA -0.156 4.184 4.340 0.000 0.000 0.212 20 L C 1.649 178.519 176.870 -0.000 0.000 1.074 20 L CA 2.253 57.093 54.840 0.000 0.000 0.753 20 L CB -0.908 41.152 42.059 0.000 0.000 0.888 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 D N -0.353 120.047 120.400 0.000 0.000 2.280 21 D HA -0.208 4.432 4.640 0.000 0.000 0.206 21 D C 1.641 177.941 176.300 0.000 0.000 0.988 21 D CA 1.301 55.301 54.000 0.000 0.000 0.886 21 D CB -0.032 40.768 40.800 0.000 0.000 0.914 21 D HN 0.511 nan 8.370 nan 0.000 0.473 22 D N 0.231 120.632 120.400 0.001 0.000 2.085 22 D HA -0.039 4.601 4.640 0.000 0.000 0.199 22 D C 2.523 178.823 176.300 -0.000 0.000 0.981 22 D CA 0.279 54.279 54.000 0.001 0.000 0.834 22 D CB -0.172 40.629 40.800 0.002 0.000 0.992 22 D HN 0.212 nan 8.370 nan 0.000 0.457 23 L N 1.036 122.259 121.223 -0.001 0.000 2.013 23 L HA -0.218 4.122 4.340 0.000 0.000 0.212 23 L C 2.511 179.380 176.870 -0.002 0.000 1.073 23 L CA 1.313 56.151 54.840 -0.002 0.000 0.753 23 L CB -0.421 41.636 42.059 -0.003 0.000 0.890 23 L HN 0.004 nan 8.230 nan 0.000 0.432 24 K N -0.549 119.850 120.400 -0.002 0.000 2.059 24 K HA -0.211 4.109 4.320 0.000 0.000 0.212 24 K C 2.059 178.657 176.600 -0.002 0.000 1.050 24 K CA 2.143 58.429 56.287 -0.002 0.000 0.927 24 K CB -0.424 32.075 32.500 -0.002 0.000 0.714 24 K HN 0.337 nan 8.250 nan 0.000 0.447 25 T N 0.720 115.273 114.554 -0.001 0.000 2.821 25 T HA -0.147 4.203 4.350 0.000 0.000 0.267 25 T C 1.740 176.439 174.700 -0.001 0.000 1.046 25 T CA 1.166 63.265 62.100 -0.001 0.000 1.139 25 T CB -0.074 68.794 68.868 -0.000 0.000 0.871 25 T HN 0.354 nan 8.240 nan 0.000 0.454 26 E N 0.281 120.480 120.200 -0.001 0.000 2.110 26 E HA -0.131 4.219 4.350 0.000 0.000 0.193 26 E C 2.105 178.704 176.600 -0.002 0.000 0.988 26 E CA 0.738 57.138 56.400 -0.002 0.000 0.804 26 E CB -0.114 29.585 29.700 -0.002 0.000 0.745 26 E HN 0.238 nan 8.360 nan 0.000 0.458 27 L N 0.852 122.073 121.223 -0.003 0.000 1.976 27 L HA -0.170 4.170 4.340 0.000 0.000 0.209 27 L C 2.357 179.225 176.870 -0.003 0.000 1.071 27 L CA 1.537 56.375 54.840 -0.003 0.000 0.746 27 L CB -0.928 41.128 42.059 -0.004 0.000 0.890 27 L HN 0.257 nan 8.230 nan 0.000 0.432 28 L N 0.321 121.543 121.223 -0.002 0.000 2.051 28 L HA -0.287 4.053 4.340 0.000 0.000 0.214 28 L C 2.183 179.052 176.870 -0.002 0.000 1.076 28 L CA 1.969 56.807 54.840 -0.002 0.000 0.758 28 L CB -0.983 41.075 42.059 -0.001 0.000 0.890 28 L HN 0.458 nan 8.230 nan 0.000 0.433 29 N N -0.634 118.065 118.700 -0.001 0.000 2.459 29 N HA -0.029 4.711 4.740 0.000 0.000 0.181 29 N C 1.708 177.217 175.510 -0.001 0.000 1.046 29 N CA 1.066 54.115 53.050 -0.001 0.000 0.904 29 N CB -0.131 38.355 38.487 -0.001 0.000 0.964 29 N HN 0.533 nan 8.380 nan 0.000 0.444 30 A N 1.607 124.426 122.820 -0.002 0.000 1.872 30 A HA -0.032 4.288 4.320 0.000 0.000 0.214 30 A C 2.236 179.819 177.584 -0.002 0.000 1.187 30 A CA 0.793 52.829 52.037 -0.002 0.000 0.614 30 A CB -0.305 18.694 19.000 -0.003 0.000 0.826 30 A HN 0.156 nan 8.150 nan 0.000 0.442 31 R N -0.252 120.246 120.500 -0.002 0.000 2.120 31 R HA -0.058 4.282 4.340 0.000 0.000 0.234 31 R C 2.372 178.671 176.300 -0.002 0.000 1.123 31 R CA 1.118 57.216 56.100 -0.002 0.000 0.975 31 R CB -0.428 29.871 30.300 -0.002 0.000 0.866 31 R HN 0.515 nan 8.270 nan 0.000 0.446 32 A N 0.618 123.437 122.820 -0.001 0.000 1.873 32 A HA -0.097 4.223 4.320 0.000 0.000 0.215 32 A C 2.312 179.896 177.584 -0.001 0.000 1.186 32 A CA 1.270 53.307 52.037 -0.001 0.000 0.616 32 A CB -0.472 18.528 19.000 -0.001 0.000 0.823 32 A HN 0.114 nan 8.150 nan 0.000 0.442 33 V N 0.066 119.980 119.914 -0.001 0.000 2.490 33 V HA -0.287 3.833 4.120 0.000 0.000 0.250 33 V C 2.667 178.760 176.094 -0.001 0.000 1.061 33 V CA 2.261 64.561 62.300 -0.001 0.000 1.064 33 V CB -0.728 31.094 31.823 -0.001 0.000 0.670 33 V HN 0.773 nan 8.190 nan 0.000 0.461 34 Q N -0.046 119.753 119.800 -0.001 0.000 2.083 34 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 34 Q C 2.248 178.247 176.000 -0.001 0.000 0.969 34 Q CA 1.503 57.305 55.803 -0.002 0.000 0.838 34 Q CB -0.253 28.484 28.738 -0.002 0.000 0.900 34 Q HN 0.606 nan 8.270 nan 0.000 0.436 35 A N 0.430 123.249 122.820 -0.001 0.000 2.070 35 A HA -0.033 4.287 4.320 0.000 0.000 0.220 35 A C 1.897 179.481 177.584 -0.001 0.000 1.159 35 A CA 1.445 53.481 52.037 -0.001 0.000 0.656 35 A CB -0.490 18.510 19.000 -0.001 0.000 0.800 35 A HN 0.465 nan 8.150 nan 0.000 0.453 36 A N -1.592 121.227 122.820 -0.001 0.000 2.415 36 A HA 0.454 4.774 4.320 0.000 0.000 0.248 36 A C 1.641 179.225 177.584 -0.001 0.000 1.299 36 A CA 0.912 52.949 52.037 -0.001 0.000 0.899 36 A CB -1.097 17.902 19.000 -0.001 0.000 0.997 36 A HN 1.763 nan 8.150 nan 0.000 0.506 37 G N -0.778 108.022 108.800 -0.001 0.000 2.180 37 G HA2 -0.144 3.816 3.960 0.000 0.000 0.263 37 G HA3 -0.144 3.816 3.960 0.000 0.000 0.263 37 G C 0.796 175.696 174.900 -0.001 0.000 0.989 37 G CA 0.394 45.493 45.100 -0.001 0.000 0.692 37 G HN 1.540 nan 8.290 nan 0.000 0.526 38 G N -0.378 108.421 108.800 -0.001 0.000 2.202 38 G HA2 0.534 4.494 3.960 0.000 0.000 0.251 38 G HA3 0.534 4.494 3.960 0.000 0.000 0.251 38 G C 1.107 176.006 174.900 -0.001 0.000 1.219 38 G CA 0.624 45.724 45.100 -0.001 0.000 0.943 38 G HN 1.393 nan 8.290 nan 0.000 0.465 39 A N 4.938 127.757 122.820 -0.001 0.000 2.123 39 A HA 0.179 4.499 4.320 0.000 0.000 0.214 39 A C 0.295 177.879 177.584 -0.001 0.000 1.152 39 A CA 0.486 52.523 52.037 -0.001 0.000 0.728 39 A CB -0.340 18.660 19.000 -0.001 0.000 0.814 39 A HN 0.578 nan 8.150 nan 0.000 0.464 40 P HA -0.037 nan 4.420 nan 0.000 0.288 40 P C -0.205 177.095 177.300 -0.001 0.000 1.448 40 P CA 0.257 63.357 63.100 -0.001 0.000 0.764 40 P CB -0.570 31.130 31.700 -0.000 0.000 1.472 41 E N 0.978 121.178 120.200 -0.001 0.000 2.421 41 E HA 0.200 4.550 4.350 0.000 0.000 0.253 41 E C 0.477 177.076 176.600 -0.002 0.000 1.277 41 E CA -0.154 56.245 56.400 -0.002 0.000 0.968 41 E CB 0.225 29.924 29.700 -0.002 0.000 1.040 41 E HN 0.088 nan 8.360 nan 0.000 0.512 42 N N 0.487 119.186 118.700 -0.002 0.000 2.725 42 N HA 0.084 4.824 4.740 0.000 0.000 0.225 42 N C -2.434 173.074 175.510 -0.004 0.000 1.465 42 N CA -0.474 52.575 53.050 -0.003 0.000 0.830 42 N CB 1.041 39.527 38.487 -0.002 0.000 1.460 42 N HN 0.184 nan 8.380 nan 0.000 0.538 43 P HA -0.237 nan 4.420 nan 0.000 0.227 43 P C 1.513 178.809 177.300 -0.006 0.000 1.154 43 P CA 1.755 64.852 63.100 -0.004 0.000 0.879 43 P CB 0.170 31.868 31.700 -0.004 0.000 0.779 44 G N -1.380 107.416 108.800 -0.006 0.000 2.448 44 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 44 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 44 G C 1.653 176.547 174.900 -0.011 0.000 1.127 44 G CA 0.478 45.573 45.100 -0.008 0.000 0.766 44 G HN 0.282 nan 8.290 nan 0.000 0.552 45 R N -0.514 119.981 120.500 -0.009 0.000 2.075 45 R HA 0.227 4.567 4.340 0.000 0.000 0.220 45 R C 2.452 178.746 176.300 -0.010 0.000 1.118 45 R CA 0.576 56.670 56.100 -0.010 0.000 0.986 45 R CB -0.432 29.863 30.300 -0.007 0.000 0.884 45 R HN 0.404 nan 8.270 nan 0.000 0.439 46 I N 1.676 122.241 120.570 -0.008 0.000 2.623 46 I HA -0.305 3.865 4.170 0.000 0.000 0.261 46 I C 2.208 178.320 176.117 -0.009 0.000 1.204 46 I CA 1.437 62.733 61.300 -0.007 0.000 1.444 46 I CB 0.023 38.020 38.000 -0.006 0.000 1.094 46 I HN 0.105 nan 8.210 nan 0.000 0.451 47 K N 0.339 120.733 120.400 -0.010 0.000 2.098 47 K HA -0.117 4.203 4.320 0.000 0.000 0.203 47 K C 1.923 178.514 176.600 -0.015 0.000 1.051 47 K CA 0.744 57.024 56.287 -0.011 0.000 0.957 47 K CB 0.030 32.524 32.500 -0.011 0.000 0.738 47 K HN 0.220 nan 8.250 nan 0.000 0.447 48 E N 1.320 121.510 120.200 -0.018 0.000 2.077 48 E HA -0.168 4.182 4.350 0.000 0.000 0.193 48 E C 2.115 178.702 176.600 -0.022 0.000 0.989 48 E CA 0.841 57.227 56.400 -0.024 0.000 0.800 48 E CB -0.235 29.447 29.700 -0.029 0.000 0.746 48 E HN 0.337 nan 8.360 nan 0.000 0.452 49 L N 0.550 121.763 121.223 -0.016 0.000 2.129 49 L HA -0.236 4.104 4.340 0.000 0.000 0.212 49 L C 2.624 179.487 176.870 -0.012 0.000 1.087 49 L CA 1.331 56.163 54.840 -0.013 0.000 0.757 49 L CB -0.230 41.824 42.059 -0.009 0.000 0.896 49 L HN 0.076 nan 8.230 nan 0.000 0.434 50 R N -0.398 120.095 120.500 -0.012 0.000 2.062 50 R HA -0.106 4.234 4.340 0.000 0.000 0.229 50 R C 2.316 178.608 176.300 -0.013 0.000 1.128 50 R CA 1.015 57.108 56.100 -0.011 0.000 0.960 50 R CB -0.175 30.119 30.300 -0.010 0.000 0.855 50 R HN 0.317 nan 8.270 nan 0.000 0.432 51 K N 0.595 120.984 120.400 -0.017 0.000 2.057 51 K HA -0.057 4.263 4.320 0.000 0.000 0.206 51 K C 2.225 178.812 176.600 -0.022 0.000 1.050 51 K CA 1.275 57.550 56.287 -0.020 0.000 0.935 51 K CB -0.163 32.321 32.500 -0.026 0.000 0.715 51 K HN 0.120 nan 8.250 nan 0.000 0.439 52 A N 1.854 124.659 122.820 -0.025 0.000 1.883 52 A HA -0.189 4.131 4.320 0.000 0.000 0.217 52 A C 2.140 179.716 177.584 -0.015 0.000 1.186 52 A CA 1.453 53.476 52.037 -0.024 0.000 0.624 52 A CB -0.712 18.274 19.000 -0.024 0.000 0.822 52 A HN 0.191 nan 8.150 nan 0.000 0.444 53 I N -0.340 120.223 120.570 -0.012 0.000 2.208 53 I HA -0.325 3.845 4.170 0.000 0.000 0.245 53 I C 2.995 179.108 176.117 -0.007 0.000 1.097 53 I CA 1.068 62.363 61.300 -0.008 0.000 1.363 53 I CB -0.462 37.534 38.000 -0.007 0.000 1.051 53 I HN 0.403 nan 8.210 nan 0.000 0.413 54 A N 1.150 123.964 122.820 -0.009 0.000 1.851 54 A HA -0.234 4.086 4.320 0.000 0.000 0.216 54 A C 2.401 179.982 177.584 -0.006 0.000 1.195 54 A CA 1.693 53.725 52.037 -0.007 0.000 0.622 54 A CB -0.692 18.303 19.000 -0.009 0.000 0.831 54 A HN 0.307 nan 8.150 nan 0.000 0.444 55 R N -0.467 120.028 120.500 -0.009 0.000 2.112 55 R HA -0.174 4.166 4.340 0.000 0.000 0.242 55 R C 2.099 178.398 176.300 -0.003 0.000 1.137 55 R CA 1.863 57.959 56.100 -0.007 0.000 0.944 55 R CB -0.779 29.514 30.300 -0.011 0.000 0.857 55 R HN 0.602 nan 8.270 nan 0.000 0.435 56 I N 1.147 121.716 120.570 -0.003 0.000 2.118 56 I HA -0.352 3.818 4.170 0.000 0.000 0.241 56 I C 2.348 178.465 176.117 0.000 0.000 1.070 56 I CA 1.671 62.971 61.300 0.000 0.000 1.327 56 I CB -0.390 37.610 38.000 -0.000 0.000 1.034 56 I HN 0.214 nan 8.210 nan 0.000 0.405 57 K N 0.138 120.538 120.400 -0.001 0.000 2.103 57 K HA -0.150 4.170 4.320 0.000 0.000 0.207 57 K C 2.100 178.700 176.600 -0.000 0.000 1.048 57 K CA 1.936 58.222 56.287 -0.001 0.000 0.930 57 K CB -0.332 32.167 32.500 -0.002 0.000 0.716 57 K HN 0.353 nan 8.250 nan 0.000 0.444 58 T N 1.815 116.369 114.554 -0.001 0.000 2.708 58 T HA -0.105 4.245 4.350 0.000 0.000 0.266 58 T C 1.826 176.527 174.700 0.002 0.000 1.037 58 T CA 1.061 63.161 62.100 0.000 0.000 1.146 58 T CB -0.074 68.794 68.868 -0.000 0.000 0.865 58 T HN 0.067 nan 8.240 nan 0.000 0.435 59 I N 1.618 122.189 120.570 0.003 0.000 2.252 59 I HA -0.111 4.059 4.170 0.000 0.000 0.245 59 I C 2.537 178.656 176.117 0.003 0.000 1.102 59 I CA 1.282 62.585 61.300 0.004 0.000 1.385 59 I CB -1.445 36.559 38.000 0.006 0.000 1.064 59 I HN 0.378 nan 8.210 nan 0.000 0.414 60 Q N 0.661 120.462 119.800 0.003 0.000 2.197 60 Q HA -0.171 4.169 4.340 0.000 0.000 0.207 60 Q C 2.278 178.279 176.000 0.002 0.000 0.984 60 Q CA 1.659 57.464 55.803 0.002 0.000 0.869 60 Q CB -0.393 28.346 28.738 0.002 0.000 0.906 60 Q HN 0.650 nan 8.270 nan 0.000 0.426 61 G N 1.121 109.922 108.800 0.002 0.000 2.404 61 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 61 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 61 G C 1.090 175.991 174.900 0.002 0.000 1.189 61 G CA 0.429 45.530 45.100 0.001 0.000 0.796 61 G HN 0.304 nan 8.290 nan 0.000 0.532 62 E N 0.625 120.826 120.200 0.002 0.000 2.085 62 E HA -0.137 4.213 4.350 0.000 0.000 0.194 62 E C 2.394 178.996 176.600 0.003 0.000 0.994 62 E CA 1.140 57.541 56.400 0.003 0.000 0.801 62 E CB -0.049 29.653 29.700 0.003 0.000 0.743 62 E HN 0.363 nan 8.360 nan 0.000 0.453 63 E N -0.597 119.605 120.200 0.003 0.000 2.152 63 E HA -0.061 4.289 4.350 0.000 0.000 0.192 63 E C 1.454 178.056 176.600 0.002 0.000 0.983 63 E CA 0.979 57.381 56.400 0.003 0.000 0.818 63 E CB 0.244 29.946 29.700 0.004 0.000 0.758 63 E HN 0.425 nan 8.360 nan 0.000 0.467 64 G N 1.409 110.210 108.800 0.002 0.000 2.143 64 G HA2 -0.159 3.801 3.960 0.000 0.000 0.175 64 G HA3 -0.159 3.801 3.960 0.000 0.000 0.175 64 G C -0.458 174.443 174.900 0.002 0.000 1.004 64 G CA 0.007 45.108 45.100 0.002 0.000 0.671 64 G HN 0.294 nan 8.290 nan 0.000 0.512 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