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_A 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 -1.527 114.174 115.700 0.000 0.000 2.798 3 S HA 0.413 4.882 4.470 -0.003 0.000 0.291 3 S C -0.456 174.144 174.600 0.001 0.000 0.894 3 S CA 0.263 58.464 58.200 0.000 0.000 0.838 3 S CB -0.321 62.879 63.200 0.001 0.000 1.047 3 S HN 0.774 nan 8.310 nan 0.000 0.482 4 F N -0.298 119.653 119.950 0.001 0.000 2.684 4 F HA 0.742 5.267 4.527 -0.003 0.000 0.298 4 F C 1.208 177.009 175.800 0.001 0.000 1.120 4 F CA 0.878 58.878 58.000 0.001 0.000 1.332 4 F CB -1.113 37.887 39.000 0.000 0.000 0.986 4 F HN 0.851 nan 8.300 nan 0.000 0.524 5 E N -0.846 119.354 120.200 0.001 0.000 2.216 5 E HA 0.032 4.380 4.350 -0.003 0.000 0.192 5 E C 2.280 178.880 176.600 0.001 0.000 0.973 5 E CA 1.269 57.670 56.400 0.001 0.000 0.851 5 E CB -0.746 28.954 29.700 0.001 0.000 0.804 5 E HN 0.552 nan 8.360 nan 0.000 0.477 6 S N -0.114 115.587 115.700 0.001 0.000 2.355 6 S HA -0.048 4.420 4.470 -0.003 0.000 0.222 6 S C 2.500 177.101 174.600 0.001 0.000 1.031 6 S CA 2.200 60.400 58.200 0.001 0.000 0.993 6 S CB -0.812 62.388 63.200 0.001 0.000 0.859 6 S HN 1.204 nan 8.310 nan 0.000 0.453 7 L N 1.706 122.930 121.223 0.001 0.000 2.151 7 L HA -0.094 4.245 4.340 -0.003 0.000 0.215 7 L C 2.768 179.638 176.870 0.001 0.000 1.084 7 L CA 2.635 57.476 54.840 0.001 0.000 0.764 7 L CB -2.156 39.903 42.059 0.001 0.000 0.891 7 L HN 0.493 nan 8.230 nan 0.000 0.435 8 V N 0.531 120.445 119.914 0.001 0.000 2.229 8 V HA -0.304 3.814 4.120 -0.003 0.000 0.243 8 V C 2.359 178.453 176.094 0.001 0.000 1.042 8 V CA 2.196 64.496 62.300 0.001 0.000 1.000 8 V CB -1.094 30.729 31.823 0.001 0.000 0.637 8 V HN 0.796 nan 8.190 nan 0.000 0.446 9 D N 0.445 120.846 120.400 0.001 0.000 2.310 9 D HA -0.030 4.609 4.640 -0.003 0.000 0.212 9 D C 2.210 178.511 176.300 0.001 0.000 0.965 9 D CA 1.049 55.050 54.000 0.001 0.000 0.879 9 D CB -0.427 40.373 40.800 0.001 0.000 0.921 9 D HN 0.542 nan 8.370 nan 0.000 0.510 10 Q N 0.612 120.412 119.800 0.001 0.000 2.508 10 Q HA -0.054 4.285 4.340 -0.003 0.000 0.214 10 Q C 1.811 177.811 176.000 0.001 0.000 0.979 10 Q CA 1.026 56.830 55.803 0.001 0.000 0.911 10 Q CB -0.490 28.248 28.738 0.001 0.000 0.969 10 Q HN 0.165 nan 8.270 nan 0.000 0.504 11 R N -0.823 119.677 120.500 0.001 0.000 2.140 11 R HA 0.329 4.667 4.340 -0.003 0.000 0.200 11 R C 2.237 178.538 176.300 0.001 0.000 1.069 11 R CA 0.627 56.727 56.100 0.001 0.000 1.088 11 R CB -0.597 29.703 30.300 0.001 0.000 1.012 11 R HN 0.555 nan 8.270 nan 0.000 0.500 12 I N 2.290 122.861 120.570 0.001 0.000 2.032 12 I HA -0.271 3.897 4.170 -0.003 0.000 0.231 12 I C 2.255 178.373 176.117 0.001 0.000 1.035 12 I CA 2.304 63.605 61.300 0.001 0.000 1.312 12 I CB -0.618 37.382 38.000 0.001 0.000 1.041 12 I HN 0.179 nan 8.210 nan 0.000 0.390 13 K N 1.174 121.574 120.400 0.001 0.000 2.773 13 K HA 0.182 4.501 4.320 -0.003 0.000 0.222 13 K C 0.773 177.374 176.600 0.001 0.000 0.985 13 K CA 1.355 57.642 56.287 0.001 0.000 1.126 13 K CB -1.609 30.892 32.500 0.001 0.000 0.919 13 K HN 0.685 nan 8.250 nan 0.000 0.487 14 E N -1.780 118.421 120.200 0.001 0.000 2.933 14 E HA 0.596 4.945 4.350 -0.003 0.000 0.175 14 E C 1.011 177.611 176.600 0.001 0.000 0.932 14 E CA 0.637 57.038 56.400 0.001 0.000 1.340 14 E CB -0.224 29.476 29.700 0.001 0.000 1.025 14 E HN 0.725 nan 8.360 nan 0.000 0.461 15 A N -0.315 122.505 122.820 0.001 0.000 2.211 15 A HA 0.414 4.733 4.320 -0.003 0.000 0.208 15 A C 2.084 179.669 177.584 0.001 0.000 1.250 15 A CA 0.627 52.664 52.037 0.001 0.000 0.935 15 A CB -0.111 18.889 19.000 0.001 0.000 0.982 15 A HN 0.346 nan 8.150 nan 0.000 0.490 16 L N 0.947 122.170 121.223 0.001 0.000 2.013 16 L HA -0.232 4.107 4.340 -0.003 0.000 0.212 16 L C 2.894 179.765 176.870 0.001 0.000 1.073 16 L CA 2.097 56.938 54.840 0.001 0.000 0.753 16 L CB -0.715 41.345 42.059 0.001 0.000 0.890 16 L HN 0.589 nan 8.230 nan 0.000 0.432 17 S N -0.248 115.453 115.700 0.001 0.000 2.406 17 S HA -0.132 4.337 4.470 -0.003 0.000 0.228 17 S C 2.199 176.799 174.600 0.001 0.000 1.020 17 S CA 1.008 59.209 58.200 0.001 0.000 0.965 17 S CB -0.628 62.572 63.200 0.001 0.000 0.798 17 S HN 0.497 nan 8.310 nan 0.000 0.488 18 R N 1.172 121.673 120.500 0.001 0.000 2.325 18 R HA 0.351 4.689 4.340 -0.003 0.000 0.214 18 R C 1.633 177.933 176.300 0.001 0.000 0.961 18 R CA 0.715 56.815 56.100 0.001 0.000 1.086 18 R CB -1.215 29.085 30.300 0.001 0.000 1.037 18 R HN 0.746 nan 8.270 nan 0.000 0.493 19 Q N -0.221 119.579 119.800 0.001 0.000 1.224 19 Q HA 0.160 4.498 4.340 -0.003 0.000 0.719 19 Q C 0.768 176.768 176.000 0.001 0.000 0.890 19 Q CA 2.034 57.837 55.803 0.001 0.000 0.894 19 Q CB 0.221 28.960 28.738 0.001 0.000 1.169 19 Q HN 0.505 nan 8.270 nan 0.000 0.295 20 E N -0.202 119.999 120.200 0.001 0.000 3.632 20 E HA 0.236 4.584 4.350 -0.003 0.000 0.149 20 E C -2.430 174.170 176.600 0.001 0.000 0.970 20 E CA -0.636 55.765 56.400 0.001 0.000 1.498 20 E CB -0.294 29.406 29.700 0.001 0.000 1.095 20 E HN 0.461 nan 8.360 nan 0.000 0.399 21 P HA -0.031 nan 4.420 nan 0.000 0.258 21 P C -0.116 177.185 177.300 0.002 0.000 1.128 21 P CA 0.699 63.800 63.100 0.002 0.000 0.760 21 P CB 0.542 32.243 31.700 0.001 0.000 0.715 22 K N 1.947 122.348 120.400 0.002 0.000 2.202 22 K HA 0.532 4.851 4.320 -0.003 0.000 0.264 22 K C 0.093 176.694 176.600 0.002 0.000 1.010 22 K CA 0.007 56.296 56.287 0.002 0.000 0.940 22 K CB 0.693 33.195 32.500 0.003 0.000 0.983 22 K HN 0.381 nan 8.250 nan 0.000 0.475 23 T N 2.715 117.270 114.554 0.002 0.000 2.900 23 T HA 0.500 4.848 4.350 -0.003 0.000 0.303 23 T C -0.821 173.880 174.700 0.002 0.000 1.142 23 T CA -0.735 61.367 62.100 0.002 0.000 1.007 23 T CB 0.488 69.357 68.868 0.001 0.000 1.156 23 T HN 0.436 nan 8.240 nan 0.000 0.490 24 I N 2.654 123.226 120.570 0.003 0.000 2.519 24 I HA 0.463 4.631 4.170 -0.003 0.000 0.287 24 I C 0.493 176.611 176.117 0.001 0.000 1.047 24 I CA -0.133 61.169 61.300 0.003 0.000 1.381 24 I CB 1.566 39.569 38.000 0.004 0.000 1.417 24 I HN 0.387 nan 8.210 nan 0.000 0.540 25 S N 4.617 120.317 115.700 0.000 0.000 2.542 25 S HA 0.701 5.169 4.470 -0.003 0.000 0.293 25 S C -0.943 173.655 174.600 -0.003 0.000 1.089 25 S CA -0.425 57.774 58.200 -0.002 0.000 0.961 25 S CB 1.173 64.371 63.200 -0.003 0.000 1.062 25 S HN 0.702 nan 8.310 nan 0.000 0.483 26 c N 1.338 119.935 118.600 -0.005 0.000 3.044 26 c HA 1.001 5.569 4.570 -0.003 0.000 0.315 26 c C -0.087 173.996 174.090 -0.011 0.000 1.320 26 c CA -0.441 55.884 56.329 -0.008 0.000 1.582 26 c CB 1.668 44.174 42.510 -0.007 0.000 2.039 26 c HN 0.935 nan 8.230 nan 0.000 0.466 27 T N 0.283 114.827 114.554 -0.015 0.000 3.003 27 T HA 0.417 4.766 4.350 -0.003 0.000 0.354 27 T C -1.285 173.400 174.700 -0.024 0.000 1.651 27 T CA -0.151 61.937 62.100 -0.019 0.000 1.103 27 T CB 1.224 70.081 68.868 -0.017 0.000 1.450 27 T HN 0.680 nan 8.240 nan 0.000 0.484 28 S N 1.575 117.258 115.700 -0.028 0.000 2.585 28 S HA 0.751 5.219 4.470 -0.003 0.000 0.277 28 S C -0.546 174.037 174.600 -0.029 0.000 1.241 28 S CA -0.577 57.604 58.200 -0.031 0.000 1.041 28 S CB 1.260 64.439 63.200 -0.035 0.000 0.987 28 S HN 0.610 nan 8.310 nan 0.000 0.512 29 V N 3.014 122.914 119.914 -0.023 0.000 2.487 29 V HA 0.543 4.662 4.120 -0.003 0.000 0.298 29 V C -0.268 175.826 176.094 0.000 0.000 1.028 29 V CA -0.540 61.751 62.300 -0.016 0.000 0.860 29 V CB 2.026 33.843 31.823 -0.010 0.000 0.991 29 V HN 0.918 nan 8.190 nan 0.000 0.427 30 T N 3.089 117.640 114.554 -0.005 0.000 2.861 30 T HA 0.691 5.039 4.350 -0.003 0.000 0.287 30 T C -0.566 174.151 174.700 0.027 0.000 1.003 30 T CA -0.555 61.559 62.100 0.022 0.000 0.977 30 T CB 1.753 70.577 68.868 -0.073 0.000 0.996 30 T HN 0.608 nan 8.240 nan 0.000 0.448 31 S N 1.348 117.101 115.700 0.088 0.000 2.541 31 S HA 0.612 5.081 4.470 -0.003 0.000 0.271 31 S C -0.041 174.634 174.600 0.125 0.000 1.133 31 S CA -0.971 57.273 58.200 0.073 0.000 0.876 31 S CB 1.821 65.053 63.200 0.054 0.000 1.105 31 S HN 0.924 nan 8.310 nan 0.000 0.470 32 S N 1.722 117.478 115.700 0.094 0.000 2.576 32 S HA 0.676 5.144 4.470 -0.003 0.000 0.272 32 S C 0.910 175.567 174.600 0.094 0.000 1.352 32 S CA 0.634 58.904 58.200 0.116 0.000 1.021 32 S CB 0.049 63.293 63.200 0.073 0.000 0.887 32 S HN 2.073 nan 8.310 nan 0.000 0.542 33 G N 2.211 111.064 108.800 0.087 0.000 2.508 33 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.220 33 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.220 33 G C 0.067 174.975 174.900 0.013 0.000 1.287 33 G CA -0.039 45.090 45.100 0.048 0.000 0.916 33 G HN 1.397 nan 8.290 nan 0.000 0.574 34 R N -0.713 119.777 120.500 -0.017 0.000 2.543 34 R HA 0.635 4.973 4.340 -0.003 0.000 0.323 34 R C 0.514 176.769 176.300 -0.075 0.000 1.002 34 R CA -0.245 55.802 56.100 -0.089 0.000 1.106 34 R CB 0.187 30.397 30.300 -0.150 0.000 1.280 34 R HN 0.424 nan 8.270 nan 0.000 0.549 35 L N 0.568 121.789 121.223 -0.003 0.000 2.333 35 L HA 0.913 5.251 4.340 -0.003 0.000 0.263 35 L C -0.774 176.115 176.870 0.033 0.000 1.014 35 L CA -1.362 53.495 54.840 0.029 0.000 0.820 35 L CB 2.228 44.321 42.059 0.057 0.000 1.352 35 L HN 0.167 nan 8.230 nan 0.000 0.421 36 A N 0.913 123.751 122.820 0.030 0.000 2.577 36 A HA 0.752 5.070 4.320 -0.003 0.000 0.297 36 A C -1.313 176.280 177.584 0.015 0.000 1.060 36 A CA -0.377 51.674 52.037 0.024 0.000 0.697 36 A CB 1.967 20.980 19.000 0.021 0.000 1.281 36 A HN 0.476 nan 8.150 nan 0.000 0.402 37 S N 0.104 115.811 115.700 0.012 0.000 2.538 37 S HA 0.564 5.032 4.470 -0.003 0.000 0.288 37 S C -0.380 174.221 174.600 0.002 0.000 1.108 37 S CA -0.379 57.828 58.200 0.011 0.000 0.971 37 S CB 1.162 64.373 63.200 0.017 0.000 1.041 37 S HN 0.930 nan 8.310 nan 0.000 0.483 38 c N 4.033 122.633 118.600 0.000 0.000 2.534 38 c HA 0.527 5.096 4.570 -0.003 0.000 0.385 38 c C -1.789 172.302 174.090 0.001 0.000 1.264 38 c CA -1.073 55.255 56.329 -0.003 0.000 2.342 38 c CB -0.152 42.355 42.510 -0.004 0.000 2.564 38 c HN 0.627 nan 8.230 nan 0.000 0.603 39 P HA 0.330 nan 4.420 nan 0.000 0.274 39 P C -0.783 176.519 177.300 0.003 0.000 1.256 39 P CA -0.201 62.900 63.100 0.001 0.000 0.795 39 P CB 0.340 32.039 31.700 -0.001 0.000 1.038 40 A N 0.424 123.246 122.820 0.004 0.000 2.462 40 A HA 0.476 4.795 4.320 -0.003 0.000 0.243 40 A C 1.252 178.838 177.584 0.004 0.000 1.076 40 A CA 0.580 52.620 52.037 0.005 0.000 0.773 40 A CB -1.261 17.742 19.000 0.005 0.000 1.010 40 A HN 0.884 nan 8.150 nan 0.000 0.493 41 G N 0.606 109.409 108.800 0.005 0.000 2.159 41 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.227 41 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.227 41 G C -0.074 174.828 174.900 0.004 0.000 0.986 41 G CA 0.300 45.402 45.100 0.004 0.000 0.651 41 G HN 0.820 nan 8.290 nan 0.000 0.523 42 M N 0.815 120.418 119.600 0.004 0.000 2.457 42 M HA 0.598 5.077 4.480 -0.003 0.000 0.300 42 M C 0.335 176.639 176.300 0.007 0.000 1.141 42 M CA -1.012 54.290 55.300 0.004 0.000 0.901 42 M CB 2.394 34.994 32.600 -0.000 0.000 1.687 42 M HN 0.456 nan 8.290 nan 0.000 0.449 43 V N 0.656 120.575 119.914 0.008 0.000 2.644 43 V HA 0.628 4.747 4.120 -0.003 0.000 0.295 43 V C -0.087 176.012 176.094 0.009 0.000 1.053 43 V CA -0.741 61.567 62.300 0.013 0.000 0.987 43 V CB 1.424 33.258 31.823 0.018 0.000 1.006 43 V HN 0.629 nan 8.190 nan 0.000 0.472 44 V N 4.298 124.220 119.914 0.013 0.000 2.461 44 V HA 0.335 4.454 4.120 -0.003 0.000 0.275 44 V C 1.394 177.497 176.094 0.015 0.000 1.047 44 V CA 0.550 62.849 62.300 -0.000 0.000 0.955 44 V CB 0.876 32.701 31.823 0.003 0.000 0.988 44 V HN 1.164 nan 8.190 nan 0.000 0.471 45 T N 0.256 114.808 114.554 -0.003 0.000 3.054 45 T HA 0.559 4.907 4.350 -0.003 0.000 0.255 45 T C 0.586 175.304 174.700 0.030 0.000 1.035 45 T CA 0.320 62.436 62.100 0.027 0.000 0.941 45 T CB 0.335 69.214 68.868 0.018 0.000 1.026 45 T HN 1.280 nan 8.240 nan 0.000 0.533 46 G N -0.503 108.246 108.800 -0.084 0.000 2.339 46 G HA2 0.424 4.382 3.960 -0.003 0.000 0.302 46 G HA3 0.424 4.382 3.960 -0.003 0.000 0.302 46 G C -1.570 172.934 174.900 -0.660 0.000 1.425 46 G CA -0.524 44.392 45.100 -0.306 0.000 0.899 46 G HN 0.438 nan 8.290 nan 0.000 0.619 47 c N -0.291 117.534 118.600 -1.292 0.000 2.802 47 c HA 1.000 5.568 4.570 -0.003 0.000 0.307 47 c C 0.644 174.287 174.090 -0.744 0.000 1.222 47 c CA 0.107 55.800 56.329 -1.059 0.000 1.580 47 c CB 1.141 42.812 42.510 -1.398 0.000 2.119 47 c HN 1.549 nan 8.230 nan 0.000 0.479 48 A N 0.526 123.139 122.820 -0.346 0.000 2.354 48 A HA 0.941 5.259 4.320 -0.003 0.000 0.321 48 A C -0.761 176.651 177.584 -0.286 0.000 1.125 48 A CA -0.297 51.643 52.037 -0.162 0.000 0.799 48 A CB 0.767 19.833 19.000 0.111 0.000 1.293 48 A HN 1.005 nan 8.150 nan 0.000 0.452 49 c N -0.449 117.894 118.600 -0.429 0.000 3.080 49 c HA 0.835 5.403 4.570 -0.003 0.000 0.307 49 c C 1.003 174.406 174.090 -1.146 0.000 1.311 49 c CA -0.387 55.474 56.329 -0.779 0.000 1.533 49 c CB 1.455 43.751 42.510 -0.358 0.000 1.970 49 c HN 1.233 nan 8.230 nan 0.000 0.467 50 G N -0.992 106.918 108.800 -1.484 0.000 2.588 50 G HA2 0.445 4.404 3.960 -0.003 0.000 0.281 50 G HA3 0.445 4.404 3.960 -0.003 0.000 0.281 50 G C -0.328 174.335 174.900 -0.396 0.000 1.236 50 G CA -0.039 44.376 45.100 -1.143 0.000 0.969 50 G HN 1.002 nan 8.290 nan 0.000 0.504 51 Y N -1.229 118.973 120.300 -0.163 0.000 4.469 51 Y HA -0.269 4.279 4.550 -0.002 0.000 0.220 51 Y C 1.862 177.718 175.900 -0.073 0.000 1.078 51 Y CA 1.229 59.279 58.100 -0.084 0.000 1.881 51 Y CB -1.239 37.165 38.460 -0.093 0.000 1.608 51 Y HN 1.621 nan 8.280 nan 0.000 0.634 52 G N -0.249 108.564 108.800 0.022 0.000 2.370 52 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.295 52 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.295 52 G C -0.241 174.674 174.900 0.023 0.000 1.045 52 G CA -0.056 45.060 45.100 0.027 0.000 1.199 52 G HN 0.537 nan 8.290 nan 0.000 0.513 53 c N 0.607 119.200 118.600 -0.010 0.000 2.325 53 c HA 0.611 5.179 4.570 -0.003 0.000 0.347 53 c C 1.979 176.137 174.090 0.114 0.000 1.263 53 c CA 0.394 56.742 56.329 0.031 0.000 1.806 53 c CB 0.683 43.200 42.510 0.011 0.000 2.405 53 c HN 0.853 nan 8.230 nan 0.000 0.537 54 G N 2.234 111.095 108.800 0.101 0.000 2.623 54 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.214 54 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.214 54 G C 0.572 175.488 174.900 0.027 0.000 1.138 54 G CA 0.255 45.430 45.100 0.125 0.000 0.794 54 G HN 0.658 nan 8.290 nan 0.000 0.535 55 S N 1.908 117.619 115.700 0.019 0.000 2.416 55 S HA 0.504 4.972 4.470 -0.003 0.000 0.287 55 S C -0.670 173.973 174.600 0.071 0.000 1.139 55 S CA -0.663 57.498 58.200 -0.065 0.000 1.058 55 S CB 0.038 63.220 63.200 -0.031 0.000 0.967 55 S HN 0.508 nan 8.310 nan 0.000 0.495 56 W N 2.526 123.828 121.300 0.004 0.000 3.146 56 W HA 0.585 5.244 4.660 -0.001 0.000 0.319 56 W C -1.746 174.806 176.519 0.054 0.000 1.258 56 W CA -0.910 56.448 57.345 0.021 0.000 1.189 56 W CB 0.816 30.268 29.460 -0.013 0.000 1.412 56 W HN 0.552 nan 8.180 nan 0.000 0.567 57 D N 0.324 121.031 120.400 0.511 0.000 2.570 57 D HA 0.640 5.278 4.640 -0.003 0.000 0.244 57 D C -1.335 175.204 176.300 0.398 0.000 1.178 57 D CA -0.626 53.599 54.000 0.374 0.000 0.881 57 D CB 2.512 43.402 40.800 0.151 0.000 1.453 57 D HN 0.367 nan 8.370 nan 0.000 0.447 58 I N 0.532 121.279 120.570 0.295 0.000 2.362 58 I HA 0.378 4.546 4.170 -0.003 0.000 0.289 58 I C 0.122 176.310 176.117 0.119 0.000 0.994 58 I CA -0.665 60.761 61.300 0.210 0.000 1.158 58 I CB 1.470 39.597 38.000 0.212 0.000 1.315 58 I HN 0.046 nan 8.210 nan 0.000 0.451 59 R N 4.878 125.433 120.500 0.092 0.000 2.664 59 R HA 0.451 4.790 4.340 -0.003 0.000 0.286 59 R C 0.248 176.573 176.300 0.042 0.000 0.967 59 R CA -0.828 55.302 56.100 0.050 0.000 0.933 59 R CB 1.066 31.384 30.300 0.031 0.000 1.146 59 R HN 0.584 nan 8.270 nan 0.000 0.468 60 N N 0.696 119.413 118.700 0.028 0.000 2.713 60 N HA -0.227 4.511 4.740 -0.003 0.000 0.251 60 N C 0.635 176.161 175.510 0.026 0.000 1.117 60 N CA 1.565 54.629 53.050 0.023 0.000 0.770 60 N CB -0.797 37.702 38.487 0.021 0.000 1.137 60 N HN 1.110 nan 8.380 nan 0.000 0.566 61 G N 0.357 109.178 108.800 0.034 0.000 2.159 61 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.256 61 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.256 61 G C 0.380 175.300 174.900 0.033 0.000 0.977 61 G CA 0.951 46.072 45.100 0.034 0.000 0.652 61 G HN 0.827 nan 8.290 nan 0.000 0.531 62 N N -2.217 116.503 118.700 0.034 0.000 1.938 62 N HA 0.099 4.838 4.740 -0.003 0.000 0.225 62 N C -0.383 175.144 175.510 0.027 0.000 1.400 62 N CA 0.095 53.160 53.050 0.025 0.000 0.772 62 N CB 0.977 39.476 38.487 0.020 0.000 1.124 62 N HN 0.150 nan 8.380 nan 0.000 0.513 63 T N 1.345 115.924 114.554 0.043 0.000 2.847 63 T HA 0.309 4.658 4.350 -0.003 0.000 0.291 63 T C -0.588 174.158 174.700 0.076 0.000 0.998 63 T CA -0.194 61.937 62.100 0.052 0.000 0.967 63 T CB 1.407 70.311 68.868 0.060 0.000 0.954 63 T HN 0.143 nan 8.240 nan 0.000 0.441 64 c N 4.577 123.203 118.600 0.043 0.000 2.566 64 c HA 0.187 4.755 4.570 -0.003 0.000 0.393 64 c C 0.868 175.024 174.090 0.110 0.000 1.309 64 c CA -0.613 55.741 56.329 0.042 0.000 1.801 64 c CB -1.377 41.077 42.510 -0.093 0.000 2.493 64 c HN 0.827 nan 8.230 nan 0.000 0.575 65 H N 3.911 123.034 119.070 0.089 0.000 2.690 65 H HA 0.259 4.813 4.556 -0.002 0.000 0.280 65 H C -0.456 174.942 175.328 0.117 0.000 1.138 65 H CA -0.455 55.642 56.048 0.082 0.000 1.241 65 H CB 0.417 30.227 29.762 0.079 0.000 1.394 65 H HN 0.712 nan 8.280 nan 0.000 0.489 66 c N 4.773 123.244 118.600 -0.215 0.000 2.648 66 c HA 0.034 4.603 4.570 -0.003 0.000 0.419 66 c C 1.111 174.936 174.090 -0.440 0.000 1.352 66 c CA -0.005 56.207 56.329 -0.196 0.000 1.816 66 c CB -0.357 42.036 42.510 -0.195 0.000 2.598 66 c HN 0.861 nan 8.230 nan 0.000 0.598 67 Q N 2.229 121.922 119.800 -0.177 0.000 2.333 67 Q HA 0.354 4.693 4.340 -0.003 0.000 0.365 67 Q C -0.193 175.798 176.000 -0.015 0.000 0.882 67 Q CA -0.380 55.367 55.803 -0.094 0.000 1.124 67 Q CB -0.263 28.586 28.738 0.185 0.000 1.345 67 Q HN 0.731 nan 8.270 nan 0.000 0.409 68 c N -0.640 117.932 118.600 -0.048 0.000 1.664 68 c HA 0.545 5.113 4.570 -0.003 0.000 0.147 68 c C 1.863 175.930 174.090 -0.040 0.000 2.948 68 c CA 0.419 56.728 56.329 -0.032 0.000 1.904 68 c CB 1.015 43.506 42.510 -0.032 0.000 2.561 68 c HN 0.756 nan 8.230 nan 0.000 0.278 69 S N -0.891 114.773 115.700 -0.060 0.000 3.039 69 S HA 0.171 4.639 4.470 -0.003 0.000 0.251 69 S C -0.068 174.489 174.600 -0.072 0.000 1.064 69 S CA 0.224 58.388 58.200 -0.060 0.000 0.822 69 S CB -0.519 62.640 63.200 -0.068 0.000 0.802 69 S HN 0.457 nan 8.310 nan 0.000 0.519 70 V N 3.301 123.129 119.914 -0.144 0.000 2.432 70 V HA 0.714 4.832 4.120 -0.003 0.000 0.275 70 V C -0.470 175.652 176.094 0.046 0.000 1.043 70 V CA -0.301 61.911 62.300 -0.147 0.000 0.925 70 V CB 0.935 32.487 31.823 -0.451 0.000 0.985 70 V HN 0.552 nan 8.190 nan 0.000 0.466 71 M N 3.764 123.461 119.600 0.161 0.000 1.996 71 M HA 0.416 4.895 4.480 -0.003 0.000 0.268 71 M C 0.444 176.801 176.300 0.095 0.000 0.888 71 M CA -0.655 54.739 55.300 0.158 0.000 0.939 71 M CB 0.423 33.017 32.600 -0.010 0.000 1.736 71 M HN 0.678 nan 8.290 nan 0.000 0.407 72 D N 3.217 123.644 120.400 0.044 0.000 2.633 72 D HA -0.183 4.456 4.640 -0.003 0.000 0.206 72 D C 0.046 176.394 176.300 0.079 0.000 1.055 72 D CA 2.549 56.525 54.000 -0.039 0.000 0.903 72 D CB 0.031 40.683 40.800 -0.246 0.000 1.115 72 D HN 0.715 nan 8.370 nan 0.000 0.479 73 W N -1.228 120.030 121.300 -0.069 0.000 3.025 73 W HA 0.672 5.331 4.660 -0.002 0.000 0.343 73 W C -1.628 174.856 176.519 -0.057 0.000 1.246 73 W CA -1.008 56.300 57.345 -0.061 0.000 1.178 73 W CB 0.817 30.232 29.460 -0.076 0.000 1.463 73 W HN 0.112 nan 8.180 nan 0.000 0.578 74 A N 1.018 124.014 122.820 0.294 0.000 2.556 74 A HA 0.770 5.089 4.320 -0.003 0.000 0.294 74 A C -1.571 176.197 177.584 0.307 0.000 1.091 74 A CA -0.652 51.442 52.037 0.095 0.000 0.704 74 A CB 1.892 20.878 19.000 -0.023 0.000 1.300 74 A HN 0.616 nan 8.150 nan 0.000 0.406 75 S N -0.998 114.795 115.700 0.156 0.000 2.540 75 S HA 0.764 5.233 4.470 -0.003 0.000 0.275 75 S C -0.627 173.943 174.600 -0.050 0.000 1.123 75 S CA 0.216 58.493 58.200 0.129 0.000 0.907 75 S CB 1.533 64.891 63.200 0.263 0.000 1.081 75 S HN 1.920 nan 8.310 nan 0.000 0.476 76 A N 3.537 126.325 122.820 -0.053 0.000 2.340 76 A HA 0.854 5.173 4.320 -0.003 0.000 0.331 76 A C -0.562 176.969 177.584 -0.087 0.000 1.140 76 A CA -0.697 51.275 52.037 -0.109 0.000 0.801 76 A CB 1.109 20.068 19.000 -0.068 0.000 1.234 76 A HN 0.642 nan 8.150 nan 0.000 0.469 77 R N 0.595 121.029 120.500 -0.111 0.000 2.393 77 R HA 0.562 4.900 4.340 -0.003 0.000 0.310 77 R C -1.579 174.692 176.300 -0.049 0.000 0.968 77 R CA -0.132 55.927 56.100 -0.069 0.000 0.867 77 R CB 1.025 31.284 30.300 -0.068 0.000 1.124 77 R HN 0.826 nan 8.270 nan 0.000 0.450 78 c N 2.922 121.504 118.600 -0.030 0.000 2.455 78 c HA 0.694 5.262 4.570 -0.003 0.000 0.320 78 c C -0.258 173.825 174.090 -0.011 0.000 1.226 78 c CA -0.735 55.583 56.329 -0.018 0.000 1.569 78 c CB 1.012 43.512 42.510 -0.016 0.000 2.200 78 c HN 0.770 nan 8.230 nan 0.000 0.491 79 c N 1.851 120.449 118.600 -0.005 0.000 2.898 79 c HA 1.025 5.593 4.570 -0.003 0.000 0.304 79 c C 0.029 174.120 174.090 0.002 0.000 1.237 79 c CA -0.652 55.676 56.329 -0.001 0.000 1.529 79 c CB 1.929 44.440 42.510 0.002 0.000 2.021 79 c HN 1.107 nan 8.230 nan 0.000 0.474 80 R N 1.360 121.861 120.500 0.002 0.000 2.752 80 R HA 0.756 5.095 4.340 -0.003 0.000 0.271 80 R C -1.576 174.725 176.300 0.003 0.000 1.026 80 R CA -0.711 55.391 56.100 0.003 0.000 0.901 80 R CB 0.915 31.216 30.300 0.001 0.000 1.243 80 R HN 0.641 nan 8.270 nan 0.000 0.463 81 M N 1.377 120.979 119.600 0.003 0.000 2.146 81 M HA 0.696 5.174 4.480 -0.003 0.000 0.357 81 M C 0.278 176.579 176.300 0.002 0.000 1.261 81 M CA -0.516 54.785 55.300 0.003 0.000 1.106 81 M CB 1.035 33.637 32.600 0.004 0.000 1.612 81 M HN 1.063 nan 8.290 nan 0.000 0.470 82 A N 0.000 122.821 122.820 0.001 0.000 0.000 82 A HA 0.000 4.318 4.320 -0.003 0.000 0.000 82 A CA 0.000 52.037 52.037 0.000 0.000 0.000 82 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000