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 1rh7_1_E DATA FIRST_RESID 2 DATA SEQUENCE CSFESLVDQR IKEALSRQEP KTIScTSVTS SGRLAScPAG MVVTGcAcGY DATA SEQUENCE GcGSWDIRNG NTcHcQcSVM DWASARccRM A 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.990 174.990 0.000 0.000 1.270 2 C CA 0.000 59.018 59.018 0.000 0.000 1.963 2 C CB 0.000 27.740 27.740 0.000 0.000 2.134 3 S N -0.783 114.918 115.700 0.000 0.000 2.546 3 S HA 0.512 4.982 4.470 -0.000 0.000 0.303 3 S C -0.016 174.585 174.600 0.000 0.000 1.067 3 S CA 0.336 58.536 58.200 0.000 0.000 0.944 3 S CB -0.555 62.645 63.200 0.000 0.000 1.155 3 S HN 1.353 nan 8.310 nan 0.000 0.449 4 F N 0.645 120.595 119.950 0.000 0.000 2.605 4 F HA 0.415 4.942 4.527 -0.000 0.000 0.296 4 F C 1.725 177.526 175.800 0.000 0.000 1.146 4 F CA 2.046 60.046 58.000 0.000 0.000 1.478 4 F CB -1.596 37.404 39.000 0.000 0.000 1.107 4 F HN 1.091 nan 8.300 nan 0.000 0.600 5 E N -1.208 118.992 120.200 0.000 0.000 2.478 5 E HA 0.183 4.533 4.350 -0.000 0.000 0.194 5 E C 1.770 178.371 176.600 0.001 0.000 1.045 5 E CA 1.148 57.548 56.400 0.001 0.000 0.868 5 E CB -0.446 29.255 29.700 0.001 0.000 0.885 5 E HN 0.569 nan 8.360 nan 0.000 0.505 6 S N -1.763 113.937 115.700 0.001 0.000 2.727 6 S HA 0.251 4.721 4.470 -0.000 0.000 0.249 6 S C 2.357 176.958 174.600 0.000 0.000 1.079 6 S CA 0.504 58.705 58.200 0.001 0.000 0.912 6 S CB 0.290 63.490 63.200 0.001 0.000 0.861 6 S HN 0.799 nan 8.310 nan 0.000 0.484 7 L N 1.146 122.370 121.223 0.000 0.000 2.137 7 L HA 0.041 4.381 4.340 -0.000 0.000 0.213 7 L C 2.441 179.312 176.870 0.000 0.000 1.085 7 L CA 2.116 56.956 54.840 0.000 0.000 0.760 7 L CB -1.719 40.340 42.059 0.000 0.000 0.893 7 L HN 0.360 nan 8.230 nan 0.000 0.434 8 V N -0.568 119.347 119.914 0.000 0.000 2.453 8 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 8 V C 2.517 178.612 176.094 0.001 0.000 1.048 8 V CA 2.103 64.403 62.300 0.000 0.000 1.049 8 V CB -0.353 31.470 31.823 0.001 0.000 0.672 8 V HN 0.740 nan 8.190 nan 0.000 0.457 9 D N 0.082 120.483 120.400 0.001 0.000 2.097 9 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 9 D C 2.369 178.669 176.300 0.001 0.000 0.989 9 D CA 1.807 55.808 54.000 0.001 0.000 0.827 9 D CB -0.431 40.370 40.800 0.001 0.000 0.966 9 D HN 0.551 nan 8.370 nan 0.000 0.456 10 Q N 0.437 120.237 119.800 0.001 0.000 2.488 10 Q HA -0.037 4.303 4.340 -0.000 0.000 0.211 10 Q C 2.259 178.259 176.000 0.000 0.000 0.967 10 Q CA 0.842 56.645 55.803 0.001 0.000 0.926 10 Q CB -0.578 28.160 28.738 0.000 0.000 0.992 10 Q HN 0.124 nan 8.270 nan 0.000 0.506 11 R N -1.277 119.223 120.500 0.000 0.000 2.123 11 R HA 0.261 4.601 4.340 -0.000 0.000 0.209 11 R C 2.485 178.785 176.300 0.000 0.000 1.078 11 R CA 0.934 57.034 56.100 0.000 0.000 1.028 11 R CB -0.911 29.389 30.300 0.000 0.000 0.939 11 R HN 0.957 nan 8.270 nan 0.000 0.463 12 I N 1.054 121.624 120.570 0.001 0.000 3.528 12 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 12 I C 1.970 178.087 176.117 0.001 0.000 1.281 12 I CA 1.838 63.138 61.300 0.001 0.000 1.269 12 I CB -1.903 36.098 38.000 0.001 0.000 1.013 12 I HN 0.481 nan 8.210 nan 0.000 0.512 13 K N -0.656 119.745 120.400 0.001 0.000 2.504 13 K HA 0.481 4.801 4.320 -0.000 0.000 0.203 13 K C 1.965 178.565 176.600 0.001 0.000 1.350 13 K CA 1.055 57.343 56.287 0.001 0.000 0.953 13 K CB -0.620 31.881 32.500 0.001 0.000 1.243 13 K HN 0.899 nan 8.250 nan 0.000 0.534 14 E N 0.924 121.124 120.200 0.001 0.000 2.338 14 E HA 0.285 4.635 4.350 -0.000 0.000 0.197 14 E C 2.256 178.856 176.600 0.000 0.000 1.007 14 E CA 1.456 57.856 56.400 0.000 0.000 0.849 14 E CB -0.750 28.950 29.700 0.000 0.000 0.774 14 E HN 0.792 nan 8.360 nan 0.000 0.506 15 A N 0.540 123.361 122.820 0.000 0.000 1.841 15 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 15 A C 2.456 180.041 177.584 0.001 0.000 1.195 15 A CA 1.458 53.495 52.037 0.000 0.000 0.611 15 A CB -0.348 18.653 19.000 0.001 0.000 0.835 15 A HN 0.458 nan 8.150 nan 0.000 0.443 16 L N 0.537 121.760 121.223 0.001 0.000 2.201 16 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 16 L C 2.919 179.790 176.870 0.001 0.000 1.105 16 L CA 1.383 56.224 54.840 0.001 0.000 0.775 16 L CB -0.351 41.708 42.059 0.001 0.000 0.913 16 L HN 0.607 nan 8.230 nan 0.000 0.440 17 S N 0.224 115.925 115.700 0.001 0.000 2.395 17 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 17 S C 2.327 176.928 174.600 0.000 0.000 1.027 17 S CA 0.795 58.996 58.200 0.001 0.000 0.965 17 S CB -0.460 62.740 63.200 0.001 0.000 0.812 17 S HN 0.378 nan 8.310 nan 0.000 0.482 18 R N 0.909 121.409 120.500 0.000 0.000 2.369 18 R HA 0.251 4.591 4.340 -0.000 0.000 0.200 18 R C 1.952 178.252 176.300 0.000 0.000 1.046 18 R CA 1.191 57.291 56.100 0.000 0.000 1.057 18 R CB -1.504 28.797 30.300 0.000 0.000 0.888 18 R HN 0.795 nan 8.270 nan 0.000 0.474 19 Q N -0.691 119.109 119.800 0.000 0.000 2.163 19 Q HA 0.133 4.473 4.340 -0.000 0.000 0.198 19 Q C -0.069 175.931 176.000 0.000 0.000 0.954 19 Q CA 1.020 56.823 55.803 0.000 0.000 0.851 19 Q CB 0.297 29.035 28.738 0.001 0.000 0.928 19 Q HN 0.811 nan 8.270 nan 0.000 0.459 20 E N 0.901 121.101 120.200 0.000 0.000 7.439 20 E HA -0.101 4.249 4.350 -0.000 0.000 0.300 20 E C -2.572 174.028 176.600 0.000 0.000 0.813 20 E CA 0.255 56.655 56.400 0.000 0.000 1.419 20 E CB -2.597 27.103 29.700 -0.000 0.000 0.921 20 E HN 0.366 nan 8.360 nan 0.000 0.266 21 P HA 0.526 nan 4.420 nan 0.000 0.285 21 P C -0.092 177.209 177.300 0.001 0.000 1.259 21 P CA -0.561 62.540 63.100 0.001 0.000 0.794 21 P CB 1.331 33.032 31.700 0.001 0.000 0.940 22 K N 0.732 121.133 120.400 0.001 0.000 2.440 22 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 22 K C 0.433 177.034 176.600 0.001 0.000 0.980 22 K CA 0.053 56.341 56.287 0.001 0.000 0.953 22 K CB 0.072 32.573 32.500 0.001 0.000 0.925 22 K HN 0.829 nan 8.250 nan 0.000 0.497 23 T N 1.116 115.671 114.554 0.001 0.000 3.193 23 T HA 0.409 4.759 4.350 -0.000 0.000 0.332 23 T C -0.456 174.245 174.700 0.001 0.000 1.208 23 T CA -0.748 61.353 62.100 0.001 0.000 1.080 23 T CB 0.317 69.185 68.868 0.001 0.000 1.180 23 T HN 0.473 nan 8.240 nan 0.000 0.469 24 I N 4.594 125.165 120.570 0.002 0.000 2.775 24 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 24 I C 0.828 176.945 176.117 -0.000 0.000 1.203 24 I CA 0.586 61.887 61.300 0.002 0.000 1.433 24 I CB 0.639 38.642 38.000 0.004 0.000 1.354 24 I HN 0.760 nan 8.210 nan 0.000 0.579 25 S N 5.359 121.058 115.700 -0.002 0.000 2.569 25 S HA 0.801 5.271 4.470 -0.000 0.000 0.280 25 S C -0.934 173.662 174.600 -0.006 0.000 1.111 25 S CA -0.832 57.365 58.200 -0.004 0.000 0.887 25 S CB 1.952 65.149 63.200 -0.005 0.000 1.095 25 S HN 0.656 nan 8.310 nan 0.000 0.476 26 c N 1.018 119.614 118.600 -0.008 0.000 3.236 26 c HA 1.006 5.576 4.570 -0.000 0.000 0.312 26 c C -0.362 173.718 174.090 -0.016 0.000 1.374 26 c CA -0.438 55.884 56.329 -0.011 0.000 1.455 26 c CB 1.568 44.072 42.510 -0.010 0.000 1.834 26 c HN 1.202 nan 8.230 nan 0.000 0.460 27 T N -0.799 113.743 114.554 -0.021 0.000 2.802 27 T HA 0.578 4.928 4.350 -0.000 0.000 0.311 27 T C -1.099 173.582 174.700 -0.033 0.000 1.405 27 T CA -0.530 61.554 62.100 -0.027 0.000 1.016 27 T CB 1.334 70.186 68.868 -0.026 0.000 1.352 27 T HN 0.538 nan 8.240 nan 0.000 0.498 28 S N 0.839 116.515 115.700 -0.040 0.000 2.437 28 S HA 0.625 5.095 4.470 -0.000 0.000 0.305 28 S C -0.191 174.380 174.600 -0.049 0.000 1.109 28 S CA -0.712 57.459 58.200 -0.048 0.000 1.099 28 S CB 1.146 64.311 63.200 -0.058 0.000 1.004 28 S HN 0.629 nan 8.310 nan 0.000 0.475 29 V N 3.864 123.752 119.914 -0.042 0.000 2.407 29 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 29 V C 0.156 176.232 176.094 -0.030 0.000 1.037 29 V CA -0.271 62.007 62.300 -0.035 0.000 0.900 29 V CB 1.482 33.289 31.823 -0.025 0.000 0.983 29 V HN 0.900 nan 8.190 nan 0.000 0.459 30 T N 3.742 118.273 114.554 -0.038 0.000 2.824 30 T HA 0.638 4.988 4.350 -0.000 0.000 0.282 30 T C -0.441 174.258 174.700 -0.003 0.000 0.993 30 T CA -0.472 61.610 62.100 -0.030 0.000 0.967 30 T CB 1.571 70.360 68.868 -0.132 0.000 0.960 30 T HN 0.651 nan 8.240 nan 0.000 0.441 31 S N 1.221 116.955 115.700 0.057 0.000 2.564 31 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 31 S C -0.294 174.377 174.600 0.119 0.000 1.124 31 S CA -0.900 57.336 58.200 0.061 0.000 0.869 31 S CB 1.851 65.081 63.200 0.049 0.000 1.105 31 S HN 0.652 nan 8.310 nan 0.000 0.472 32 S N 1.323 117.081 115.700 0.097 0.000 2.585 32 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 32 S C 0.906 175.565 174.600 0.098 0.000 1.339 32 S CA 0.453 58.725 58.200 0.119 0.000 1.028 32 S CB 0.438 63.688 63.200 0.084 0.000 0.906 32 S HN 1.433 nan 8.310 nan 0.000 0.528 33 G N 1.884 110.740 108.800 0.094 0.000 2.568 33 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.222 33 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.222 33 G C 0.062 174.989 174.900 0.045 0.000 1.321 33 G CA -0.160 44.979 45.100 0.065 0.000 0.893 33 G HN 0.660 nan 8.290 nan 0.000 0.569 34 R N -0.575 119.949 120.500 0.039 0.000 2.312 34 R HA 0.355 4.695 4.340 -0.000 0.000 0.205 34 R C 0.631 176.956 176.300 0.041 0.000 0.904 34 R CA 0.261 56.363 56.100 0.002 0.000 1.052 34 R CB 0.109 30.404 30.300 -0.008 0.000 1.014 34 R HN 0.361 nan 8.270 nan 0.000 0.503 35 L N 0.256 121.523 121.223 0.073 0.000 2.342 35 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 35 L C -0.599 176.303 176.870 0.052 0.000 1.008 35 L CA -1.047 53.840 54.840 0.078 0.000 0.818 35 L CB 2.110 44.222 42.059 0.088 0.000 1.296 35 L HN -0.117 nan 8.230 nan 0.000 0.427 36 A N 1.421 124.261 122.820 0.033 0.000 2.465 36 A HA 0.781 5.101 4.320 -0.000 0.000 0.292 36 A C -1.059 176.524 177.584 -0.002 0.000 1.041 36 A CA -0.411 51.635 52.037 0.016 0.000 0.718 36 A CB 1.731 20.740 19.000 0.014 0.000 1.266 36 A HN 0.516 nan 8.150 nan 0.000 0.403 37 S N 0.545 116.244 115.700 -0.001 0.000 2.521 37 S HA 0.501 4.971 4.470 -0.000 0.000 0.295 37 S C -0.224 174.370 174.600 -0.010 0.000 1.098 37 S CA -0.451 57.747 58.200 -0.004 0.000 0.999 37 S CB 1.252 64.455 63.200 0.006 0.000 1.034 37 S HN 0.861 nan 8.310 nan 0.000 0.483 38 c N 4.051 122.643 118.600 -0.014 0.000 2.644 38 c HA 0.338 4.908 4.570 -0.000 0.000 0.417 38 c C -1.630 172.455 174.090 -0.008 0.000 1.304 38 c CA -0.889 55.431 56.329 -0.014 0.000 2.035 38 c CB -0.513 41.988 42.510 -0.015 0.000 2.673 38 c HN 0.645 nan 8.230 nan 0.000 0.602 39 P HA 0.170 nan 4.420 nan 0.000 0.271 39 P C -0.592 176.705 177.300 -0.005 0.000 1.233 39 P CA 0.081 63.177 63.100 -0.007 0.000 0.795 39 P CB 0.363 32.058 31.700 -0.008 0.000 0.936 40 A N 1.108 123.926 122.820 -0.003 0.000 2.462 40 A HA 0.450 4.770 4.320 -0.000 0.000 0.243 40 A C 1.288 178.871 177.584 -0.002 0.000 1.076 40 A CA 0.449 52.485 52.037 -0.001 0.000 0.773 40 A CB -1.252 17.748 19.000 -0.001 0.000 1.010 40 A HN 0.891 nan 8.150 nan 0.000 0.493 41 G N 0.980 109.780 108.800 -0.000 0.000 2.221 41 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.265 41 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.265 41 G C -0.076 174.824 174.900 -0.001 0.000 1.041 41 G CA 0.729 45.828 45.100 -0.000 0.000 0.807 41 G HN 0.805 nan 8.290 nan 0.000 0.502 42 M N -0.261 119.338 119.600 -0.002 0.000 2.457 42 M HA 0.566 5.046 4.480 -0.000 0.000 0.300 42 M C 0.324 176.623 176.300 -0.002 0.000 1.141 42 M CA -1.034 54.264 55.300 -0.003 0.000 0.901 42 M CB 2.671 35.267 32.600 -0.007 0.000 1.687 42 M HN 0.439 nan 8.290 nan 0.000 0.449 43 V N 0.685 120.599 119.914 -0.000 0.000 2.834 43 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 43 V C -0.438 175.654 176.094 -0.003 0.000 1.060 43 V CA -0.679 61.623 62.300 0.003 0.000 0.989 43 V CB 1.793 33.621 31.823 0.010 0.000 1.041 43 V HN 0.631 nan 8.190 nan 0.000 0.459 44 V N 3.804 123.718 119.914 -0.001 0.000 2.383 44 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 44 V C 1.089 177.181 176.094 -0.004 0.000 1.036 44 V CA 0.409 62.698 62.300 -0.018 0.000 0.889 44 V CB 0.723 32.532 31.823 -0.024 0.000 0.985 44 V HN 1.145 nan 8.190 nan 0.000 0.459 45 T N 3.217 117.761 114.554 -0.017 0.000 3.039 45 T HA 0.397 4.747 4.350 -0.000 0.000 0.250 45 T C 0.636 175.349 174.700 0.022 0.000 1.052 45 T CA 0.908 63.015 62.100 0.011 0.000 1.125 45 T CB 0.464 69.335 68.868 0.004 0.000 0.908 45 T HN 0.919 nan 8.240 nan 0.000 0.473 46 G N -0.770 107.984 108.800 -0.077 0.000 2.441 46 G HA2 0.469 4.429 3.960 -0.000 0.000 0.294 46 G HA3 0.469 4.429 3.960 -0.000 0.000 0.294 46 G C -1.769 172.822 174.900 -0.514 0.000 1.393 46 G CA -0.584 44.405 45.100 -0.185 0.000 0.796 46 G HN 0.285 nan 8.290 nan 0.000 0.494 47 c N -0.646 117.380 118.600 -0.957 0.000 2.994 47 c HA 1.007 5.577 4.570 -0.000 0.000 0.304 47 c C 0.397 174.170 174.090 -0.528 0.000 1.273 47 c CA -0.055 55.684 56.329 -0.982 0.000 1.537 47 c CB 1.151 42.598 42.510 -1.772 0.000 2.001 47 c HN 1.469 nan 8.230 nan 0.000 0.471 48 A N 0.402 123.087 122.820 -0.225 0.000 2.435 48 A HA 0.915 5.235 4.320 -0.000 0.000 0.304 48 A C -0.982 176.614 177.584 0.021 0.000 1.064 48 A CA -0.294 51.769 52.037 0.044 0.000 0.727 48 A CB 0.957 20.096 19.000 0.232 0.000 1.284 48 A HN 0.990 nan 8.150 nan 0.000 0.415 49 c N 0.187 118.696 118.600 -0.152 0.000 2.889 49 c HA 0.850 5.420 4.570 -0.000 0.000 0.307 49 c C 1.147 174.502 174.090 -1.225 0.000 1.251 49 c CA -0.310 55.650 56.329 -0.614 0.000 1.593 49 c CB 1.541 43.883 42.510 -0.279 0.000 2.104 49 c HN 1.253 nan 8.230 nan 0.000 0.476 50 G N -0.563 107.063 108.800 -1.957 0.000 2.653 50 G HA2 0.408 4.367 3.960 -0.000 0.000 0.265 50 G HA3 0.408 4.367 3.960 -0.000 0.000 0.265 50 G C -0.501 174.054 174.900 -0.575 0.000 1.237 50 G CA 0.169 44.311 45.100 -1.597 0.000 0.946 50 G HN 0.940 nan 8.290 nan 0.000 0.522 51 Y N -1.387 118.753 120.300 -0.267 0.000 3.978 51 Y HA -0.239 4.311 4.550 -0.000 0.000 0.219 51 Y C 1.936 177.777 175.900 -0.098 0.000 1.153 51 Y CA 1.545 59.564 58.100 -0.134 0.000 1.718 51 Y CB -1.576 36.801 38.460 -0.139 0.000 1.541 51 Y HN 1.813 nan 8.280 nan 0.000 0.640 52 G N -0.820 107.986 108.800 0.010 0.000 2.305 52 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.287 52 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.287 52 G C 0.255 175.169 174.900 0.023 0.000 1.036 52 G CA 0.044 45.163 45.100 0.032 0.000 0.887 52 G HN 1.005 nan 8.290 nan 0.000 0.505 53 c N 0.867 119.461 118.600 -0.010 0.000 2.265 53 c HA 0.699 5.269 4.570 -0.000 0.000 0.332 53 c C 1.743 175.875 174.090 0.070 0.000 1.248 53 c CA 0.370 56.704 56.329 0.008 0.000 1.727 53 c CB 0.034 42.532 42.510 -0.021 0.000 2.348 53 c HN 0.875 nan 8.230 nan 0.000 0.519 54 G N 3.907 112.739 108.800 0.054 0.000 3.189 54 G HA2 0.162 4.122 3.960 -0.000 0.000 0.225 54 G HA3 0.162 4.122 3.960 -0.000 0.000 0.225 54 G C 0.419 175.247 174.900 -0.119 0.000 1.159 54 G CA 0.101 45.236 45.100 0.058 0.000 0.763 54 G HN 0.685 nan 8.290 nan 0.000 0.549 55 S N 2.016 117.679 115.700 -0.062 0.000 2.411 55 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 55 S C -0.642 173.959 174.600 0.001 0.000 1.115 55 S CA -0.723 57.400 58.200 -0.130 0.000 1.071 55 S CB 0.213 63.371 63.200 -0.070 0.000 0.967 55 S HN 0.518 nan 8.310 nan 0.000 0.488 56 W N 2.529 123.811 121.300 -0.030 0.000 3.066 56 W HA 0.574 5.234 4.660 -0.000 0.000 0.330 56 W C -1.873 174.665 176.519 0.031 0.000 1.253 56 W CA -0.930 56.400 57.345 -0.025 0.000 1.187 56 W CB 0.759 30.196 29.460 -0.039 0.000 1.434 56 W HN 0.555 nan 8.180 nan 0.000 0.572 57 D N 0.152 120.904 120.400 0.588 0.000 2.661 57 D HA 0.574 5.214 4.640 -0.000 0.000 0.228 57 D C -1.461 175.095 176.300 0.426 0.000 1.210 57 D CA -0.572 53.691 54.000 0.439 0.000 0.826 57 D CB 2.661 43.615 40.800 0.256 0.000 1.542 57 D HN 0.343 nan 8.370 nan 0.000 0.447 58 I N 0.961 121.724 120.570 0.321 0.000 2.336 58 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 58 I C 0.381 176.571 176.117 0.122 0.000 0.991 58 I CA -0.688 60.730 61.300 0.197 0.000 1.227 58 I CB 1.275 39.379 38.000 0.173 0.000 1.366 58 I HN 0.053 nan 8.210 nan 0.000 0.466 59 R N 4.747 125.299 120.500 0.087 0.000 2.407 59 R HA 0.377 4.717 4.340 -0.000 0.000 0.303 59 R C -0.022 176.298 176.300 0.033 0.000 0.981 59 R CA -0.768 55.358 56.100 0.043 0.000 0.905 59 R CB 0.691 31.000 30.300 0.016 0.000 1.099 59 R HN 0.603 nan 8.270 nan 0.000 0.459 60 N N 1.024 119.739 118.700 0.024 0.000 2.708 60 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 60 N C 0.549 176.072 175.510 0.021 0.000 1.097 60 N CA 1.086 54.146 53.050 0.018 0.000 0.710 60 N CB -1.116 37.377 38.487 0.011 0.000 1.032 60 N HN 1.098 nan 8.380 nan 0.000 0.551 61 G N 0.345 109.162 108.800 0.029 0.000 2.361 61 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.294 61 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.294 61 G C 0.533 175.445 174.900 0.020 0.000 1.004 61 G CA 0.957 46.074 45.100 0.029 0.000 0.870 61 G HN 0.998 nan 8.290 nan 0.000 0.510 62 N N -2.194 116.517 118.700 0.017 0.000 1.926 62 N HA 0.026 4.766 4.740 -0.000 0.000 0.221 62 N C -0.359 175.153 175.510 0.004 0.000 1.410 62 N CA 0.393 53.447 53.050 0.007 0.000 0.711 62 N CB 0.369 38.859 38.487 0.005 0.000 1.126 62 N HN 0.096 nan 8.380 nan 0.000 0.546 63 T N 1.388 115.951 114.554 0.016 0.000 2.892 63 T HA 0.330 4.680 4.350 -0.000 0.000 0.311 63 T C -0.406 174.315 174.700 0.036 0.000 1.033 63 T CA -0.168 61.946 62.100 0.023 0.000 0.991 63 T CB 0.743 69.631 68.868 0.034 0.000 0.981 63 T HN 0.159 nan 8.240 nan 0.000 0.457 64 c N 4.272 122.864 118.600 -0.013 0.000 2.634 64 c HA 0.131 4.701 4.570 -0.000 0.000 0.418 64 c C 0.816 174.952 174.090 0.077 0.000 1.373 64 c CA -0.384 55.920 56.329 -0.042 0.000 1.756 64 c CB -1.199 41.195 42.510 -0.194 0.000 2.589 64 c HN 0.812 nan 8.230 nan 0.000 0.602 65 H N 3.182 122.279 119.070 0.045 0.000 2.708 65 H HA 0.328 4.884 4.556 -0.000 0.000 0.320 65 H C -0.829 174.572 175.328 0.121 0.000 0.991 65 H CA -0.580 55.511 56.048 0.072 0.000 1.243 65 H CB 0.880 30.691 29.762 0.081 0.000 1.446 65 H HN 0.707 nan 8.280 nan 0.000 0.502 66 c N 4.481 122.889 118.600 -0.320 0.000 2.527 66 c HA 0.093 4.662 4.570 -0.000 0.000 0.396 66 c C 1.661 175.446 174.090 -0.508 0.000 1.289 66 c CA -0.185 55.980 56.329 -0.273 0.000 2.047 66 c CB 0.813 43.215 42.510 -0.180 0.000 2.568 66 c HN 0.879 nan 8.230 nan 0.000 0.573 67 Q N 0.542 120.185 119.800 -0.261 0.000 2.396 67 Q HA 0.082 4.422 4.340 -0.000 0.000 0.220 67 Q C 0.616 176.562 176.000 -0.091 0.000 0.900 67 Q CA 0.328 56.013 55.803 -0.198 0.000 0.925 67 Q CB 0.356 29.065 28.738 -0.048 0.000 1.065 67 Q HN 0.826 nan 8.270 nan 0.000 0.535 68 c N 0.968 119.522 118.600 -0.076 0.000 2.657 68 c HA 0.266 4.836 4.570 -0.000 0.000 0.404 68 c C 2.306 176.358 174.090 -0.064 0.000 1.291 68 c CA 0.460 56.754 56.329 -0.058 0.000 2.218 68 c CB 0.450 42.929 42.510 -0.053 0.000 2.687 68 c HN 0.694 nan 8.230 nan 0.000 0.634 69 S N 1.725 117.385 115.700 -0.067 0.000 2.406 69 S HA -0.144 4.326 4.470 -0.000 0.000 0.242 69 S C 0.723 175.269 174.600 -0.089 0.000 1.079 69 S CA 2.277 60.434 58.200 -0.070 0.000 1.133 69 S CB -0.576 62.574 63.200 -0.082 0.000 1.005 69 S HN 0.687 nan 8.310 nan 0.000 0.443 70 V N 2.150 121.970 119.914 -0.156 0.000 2.417 70 V HA 0.659 4.779 4.120 -0.000 0.000 0.291 70 V C -0.201 175.856 176.094 -0.062 0.000 1.024 70 V CA -0.659 61.535 62.300 -0.177 0.000 0.861 70 V CB 1.503 33.101 31.823 -0.376 0.000 0.985 70 V HN 0.516 nan 8.190 nan 0.000 0.436 71 M N 3.484 123.122 119.600 0.063 0.000 2.724 71 M HA 0.533 5.013 4.480 -0.000 0.000 0.310 71 M C 0.120 176.527 176.300 0.178 0.000 1.217 71 M CA -0.670 54.703 55.300 0.122 0.000 0.894 71 M CB 2.078 34.671 32.600 -0.011 0.000 1.719 71 M HN 0.889 nan 8.290 nan 0.000 0.479 72 D N -0.491 119.914 120.400 0.009 0.000 2.272 72 D HA 0.077 4.717 4.640 -0.000 0.000 0.308 72 D C -0.355 175.991 176.300 0.077 0.000 1.104 72 D CA 0.282 54.294 54.000 0.020 0.000 0.939 72 D CB 0.512 41.275 40.800 -0.062 0.000 1.733 72 D HN 0.636 nan 8.370 nan 0.000 0.517 73 W N 0.906 122.176 121.300 -0.049 0.000 3.107 73 W HA 0.810 5.470 4.660 -0.000 0.000 0.331 73 W C -1.729 174.764 176.519 -0.043 0.000 1.204 73 W CA -1.686 55.631 57.345 -0.046 0.000 1.184 73 W CB 1.221 30.641 29.460 -0.067 0.000 1.421 73 W HN 0.059 nan 8.180 nan 0.000 0.544 74 A N 1.449 124.450 122.820 0.300 0.000 2.413 74 A HA 0.730 5.050 4.320 -0.000 0.000 0.307 74 A C -1.270 176.499 177.584 0.308 0.000 1.087 74 A CA -0.647 51.502 52.037 0.187 0.000 0.750 74 A CB 1.940 20.962 19.000 0.036 0.000 1.296 74 A HN 0.636 nan 8.150 nan 0.000 0.423 75 S N -0.328 115.512 115.700 0.232 0.000 2.536 75 S HA 0.774 5.244 4.470 -0.000 0.000 0.287 75 S C -0.735 173.841 174.600 -0.039 0.000 1.101 75 S CA 0.153 58.421 58.200 0.113 0.000 0.950 75 S CB 1.483 64.772 63.200 0.148 0.000 1.056 75 S HN 1.997 nan 8.310 nan 0.000 0.481 76 A N 3.101 125.883 122.820 -0.063 0.000 2.343 76 A HA 0.783 5.103 4.320 -0.000 0.000 0.316 76 A C -0.633 176.896 177.584 -0.093 0.000 1.104 76 A CA -0.763 51.202 52.037 -0.120 0.000 0.768 76 A CB 1.114 20.058 19.000 -0.094 0.000 1.213 76 A HN 0.700 nan 8.150 nan 0.000 0.456 77 R N 1.468 121.900 120.500 -0.113 0.000 2.216 77 R HA 0.491 4.831 4.340 -0.000 0.000 0.332 77 R C -1.231 175.037 176.300 -0.053 0.000 1.056 77 R CA -0.096 55.962 56.100 -0.070 0.000 0.901 77 R CB -0.303 29.961 30.300 -0.060 0.000 1.039 77 R HN 0.692 nan 8.270 nan 0.000 0.456 78 c N 4.171 122.748 118.600 -0.037 0.000 2.329 78 c HA 0.651 5.221 4.570 -0.000 0.000 0.329 78 c C -0.180 173.900 174.090 -0.016 0.000 1.275 78 c CA -0.700 55.614 56.329 -0.026 0.000 1.726 78 c CB 0.234 42.730 42.510 -0.024 0.000 2.291 78 c HN 0.786 nan 8.230 nan 0.000 0.514 79 c N 2.336 120.930 118.600 -0.010 0.000 2.889 79 c HA 1.021 5.591 4.570 -0.000 0.000 0.307 79 c C -0.249 173.840 174.090 -0.002 0.000 1.251 79 c CA -0.660 55.666 56.329 -0.005 0.000 1.593 79 c CB 1.910 44.420 42.510 -0.000 0.000 2.104 79 c HN 1.119 nan 8.230 nan 0.000 0.476 80 R N 0.779 121.279 120.500 -0.001 0.000 2.753 80 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 80 R C -1.709 174.591 176.300 0.000 0.000 1.034 80 R CA -0.634 55.465 56.100 -0.000 0.000 0.869 80 R CB 0.285 30.584 30.300 -0.002 0.000 1.264 80 R HN 0.386 nan 8.270 nan 0.000 0.481 81 M N 2.030 121.631 119.600 0.001 0.000 2.194 81 M HA 0.481 4.961 4.480 -0.000 0.000 0.347 81 M C 0.009 176.309 176.300 -0.000 0.000 1.439 81 M CA -0.174 55.127 55.300 0.001 0.000 1.131 81 M CB 0.406 33.007 32.600 0.002 0.000 1.733 81 M HN 0.861 nan 8.290 nan 0.000 0.467 82 A N 0.000 122.820 122.820 -0.001 0.000 0.000 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 82 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 82 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000