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 2j98_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIMPGKMKVK ATKGEGDGGI TSEGNALYNN EGGRAFMYAY VTTKPGMKYV DATA SEQUENCE KWEHDSGVVT VELEPPARFV IDTPTGPQIK YLYFVKNLNN LRRGAVLGYI DATA SEQUENCE GATVRL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.605 176.600 0.008 0.000 1.382 3 E CA 0.000 56.405 56.400 0.008 0.000 0.976 3 E CB 0.000 29.706 29.700 0.011 0.000 0.812 4 I N 4.441 125.017 120.570 0.010 0.000 3.564 4 I HA -0.071 4.099 4.170 0.000 0.000 0.294 4 I C 1.779 177.904 176.117 0.014 0.000 1.289 4 I CA 0.173 61.480 61.300 0.012 0.000 1.325 4 I CB -0.922 37.085 38.000 0.012 0.000 1.039 4 I HN 0.701 nan 8.210 nan 0.000 0.474 5 M N 1.854 121.463 119.600 0.016 0.000 2.073 5 M HA -0.130 4.350 4.480 0.000 0.000 0.258 5 M C -0.168 176.148 176.300 0.026 0.000 1.070 5 M CA 2.212 57.523 55.300 0.018 0.000 1.103 5 M CB -2.357 30.259 32.600 0.026 0.000 1.321 5 M HN 0.120 nan 8.290 nan 0.000 0.405 6 P HA -0.030 nan 4.420 nan 0.000 0.230 6 P C 1.193 178.542 177.300 0.083 0.000 1.158 6 P CA 1.574 64.708 63.100 0.057 0.000 0.769 6 P CB -0.380 31.328 31.700 0.014 0.000 0.807 7 G N -0.360 108.469 108.800 0.048 0.000 2.838 7 G HA2 -0.052 3.908 3.960 0.000 0.000 0.210 7 G HA3 -0.052 3.908 3.960 0.000 0.000 0.210 7 G C 0.632 175.555 174.900 0.040 0.000 1.153 7 G CA -0.184 44.950 45.100 0.057 0.000 0.778 7 G HN 0.256 nan 8.290 nan 0.000 0.539 8 K N 0.380 120.780 120.400 -0.001 0.000 2.401 8 K HA 0.439 4.759 4.320 0.000 0.000 0.278 8 K C -0.844 175.654 176.600 -0.170 0.000 1.018 8 K CA 0.009 56.266 56.287 -0.050 0.000 0.981 8 K CB 0.376 32.849 32.500 -0.046 0.000 0.933 8 K HN 0.097 nan 8.250 nan 0.000 0.477 9 M N 3.269 122.734 119.600 -0.224 0.000 2.421 9 M HA 0.315 4.795 4.480 0.000 0.000 0.287 9 M C -1.646 174.358 176.300 -0.492 0.000 1.183 9 M CA -0.544 54.474 55.300 -0.470 0.000 0.916 9 M CB 2.226 34.443 32.600 -0.639 0.000 1.701 9 M HN 0.545 nan 8.290 nan 0.000 0.470 10 K N 1.430 121.423 120.400 -0.678 0.000 2.400 10 K HA 0.869 5.189 4.320 0.000 0.000 0.246 10 K C -1.677 174.699 176.600 -0.374 0.000 0.995 10 K CA -0.913 55.045 56.287 -0.548 0.000 0.840 10 K CB 2.795 34.851 32.500 -0.739 0.000 1.293 10 K HN 0.414 nan 8.250 nan 0.000 0.445 11 V N 1.565 121.490 119.914 0.018 0.000 2.680 11 V HA 0.456 4.576 4.120 0.000 0.000 0.309 11 V C -0.897 175.438 176.094 0.402 0.000 1.052 11 V CA -0.754 61.677 62.300 0.218 0.000 0.908 11 V CB 1.834 33.760 31.823 0.173 0.000 1.001 11 V HN 0.646 nan 8.190 nan 0.000 0.431 12 K N 3.135 123.791 120.400 0.427 0.000 2.482 12 K HA 0.764 5.084 4.320 0.000 0.000 0.251 12 K C -0.475 176.290 176.600 0.275 0.000 0.936 12 K CA -0.541 55.943 56.287 0.328 0.000 0.791 12 K CB 2.035 34.699 32.500 0.273 0.000 1.213 12 K HN 0.851 nan 8.250 nan 0.000 0.428 13 A N 2.705 125.644 122.820 0.198 0.000 2.520 13 A HA 0.346 4.666 4.320 0.000 0.000 0.245 13 A C -0.022 177.681 177.584 0.198 0.000 1.072 13 A CA 0.502 52.647 52.037 0.180 0.000 0.761 13 A CB 0.545 19.621 19.000 0.126 0.000 1.004 13 A HN 0.772 nan 8.150 nan 0.000 0.499 14 T N 1.347 116.051 114.554 0.250 0.000 2.665 14 T HA 0.550 4.900 4.350 0.000 0.000 0.303 14 T C -1.592 173.249 174.700 0.236 0.000 1.334 14 T CA -0.772 61.469 62.100 0.236 0.000 1.011 14 T CB 0.964 70.012 68.868 0.299 0.000 1.573 14 T HN 0.578 nan 8.240 nan 0.000 0.492 15 K N 0.795 121.258 120.400 0.106 0.000 2.324 15 K HA 0.662 4.982 4.320 0.000 0.000 0.253 15 K C -0.099 176.419 176.600 -0.138 0.000 0.932 15 K CA -0.642 55.676 56.287 0.053 0.000 0.799 15 K CB 1.865 34.388 32.500 0.038 0.000 1.154 15 K HN 0.796 nan 8.250 nan 0.000 0.425 16 G N 1.070 109.789 108.800 -0.134 0.000 2.489 16 G HA2 0.663 4.623 3.960 0.000 0.000 0.327 16 G HA3 0.663 4.623 3.960 0.000 0.000 0.327 16 G C -1.027 173.818 174.900 -0.091 0.000 1.189 16 G CA -0.406 44.525 45.100 -0.283 0.000 0.962 16 G HN 0.466 nan 8.290 nan 0.000 0.486 17 E N -1.229 118.925 120.200 -0.075 0.000 2.356 17 E HA 0.570 4.920 4.350 0.000 0.000 0.275 17 E C -0.315 176.300 176.600 0.025 0.000 0.904 17 E CA -0.904 55.498 56.400 0.003 0.000 0.757 17 E CB 2.556 32.278 29.700 0.038 0.000 1.232 17 E HN 0.675 nan 8.360 nan 0.000 0.442 18 G N 0.293 109.113 108.800 0.033 0.000 2.788 18 G HA2 0.145 4.105 3.960 0.000 0.000 0.293 18 G HA3 0.145 4.105 3.960 0.000 0.000 0.293 18 G C 0.095 175.042 174.900 0.079 0.000 1.305 18 G CA -0.360 44.765 45.100 0.041 0.000 1.005 18 G HN 0.465 nan 8.290 nan 0.000 0.496 19 D N 0.064 120.510 120.400 0.077 0.000 2.123 19 D HA -0.094 4.546 4.640 0.000 0.000 0.196 19 D C 2.103 178.434 176.300 0.051 0.000 0.992 19 D CA 1.688 55.738 54.000 0.085 0.000 0.833 19 D CB -0.034 40.809 40.800 0.072 0.000 0.954 19 D HN 0.427 nan 8.370 nan 0.000 0.455 20 G N -1.425 107.396 108.800 0.034 0.000 3.702 20 G HA2 0.393 4.353 3.960 0.000 0.000 0.288 20 G HA3 0.393 4.353 3.960 0.000 0.000 0.288 20 G C 0.999 175.909 174.900 0.017 0.000 1.193 20 G CA 0.341 45.455 45.100 0.023 0.000 0.952 20 G HN 0.402 nan 8.290 nan 0.000 0.544 21 G N 0.181 108.993 108.800 0.019 0.000 2.213 21 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 21 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 21 G C 0.585 175.492 174.900 0.012 0.000 0.991 21 G CA -0.117 44.991 45.100 0.012 0.000 0.629 21 G HN 0.503 nan 8.290 nan 0.000 0.517 22 I N 1.716 122.294 120.570 0.013 0.000 2.996 22 I HA 0.217 4.387 4.170 0.000 0.000 0.311 22 I C 0.790 176.913 176.117 0.010 0.000 1.219 22 I CA 1.358 62.663 61.300 0.008 0.000 1.452 22 I CB 0.510 38.512 38.000 0.004 0.000 1.319 22 I HN 0.157 nan 8.210 nan 0.000 0.564 23 T N 4.458 119.018 114.554 0.011 0.000 2.900 23 T HA 0.613 4.963 4.350 0.000 0.000 0.303 23 T C -0.893 173.828 174.700 0.036 0.000 1.142 23 T CA -0.636 61.474 62.100 0.018 0.000 1.007 23 T CB 1.724 70.603 68.868 0.017 0.000 1.156 23 T HN 0.796 nan 8.240 nan 0.000 0.490 24 S N 1.438 117.176 115.700 0.064 0.000 2.588 24 S HA 0.689 5.159 4.470 0.000 0.000 0.269 24 S C -1.810 172.889 174.600 0.163 0.000 1.157 24 S CA -1.090 57.178 58.200 0.112 0.000 0.824 24 S CB 1.974 65.267 63.200 0.154 0.000 1.126 24 S HN 0.625 nan 8.310 nan 0.000 0.464 25 E N -0.110 120.184 120.200 0.157 0.000 2.227 25 E HA 0.759 5.109 4.350 0.000 0.000 0.268 25 E C -0.001 176.700 176.600 0.168 0.000 0.907 25 E CA -1.305 55.200 56.400 0.175 0.000 0.786 25 E CB 2.072 31.835 29.700 0.105 0.000 1.191 25 E HN 1.038 nan 8.360 nan 0.000 0.411 26 G N 1.388 110.309 108.800 0.203 0.000 2.341 26 G HA2 0.158 4.118 3.960 0.000 0.000 0.299 26 G HA3 0.158 4.118 3.960 0.000 0.000 0.299 26 G C -1.523 173.447 174.900 0.116 0.000 1.274 26 G CA -0.772 44.319 45.100 -0.014 0.000 0.853 26 G HN 0.333 nan 8.290 nan 0.000 0.493 27 N N 0.356 119.047 118.700 -0.014 0.000 2.372 27 N HA 0.677 5.417 4.740 0.000 0.000 0.291 27 N C -0.073 175.581 175.510 0.239 0.000 1.024 27 N CA 0.008 53.150 53.050 0.152 0.000 0.873 27 N CB 1.899 40.462 38.487 0.126 0.000 1.206 27 N HN 0.863 nan 8.380 nan 0.000 0.486 28 A N 2.544 125.568 122.820 0.341 0.000 2.331 28 A HA 0.562 4.882 4.320 0.000 0.000 0.283 28 A C -0.198 177.515 177.584 0.215 0.000 1.142 28 A CA -0.413 51.775 52.037 0.252 0.000 0.812 28 A CB 0.125 19.199 19.000 0.124 0.000 1.074 28 A HN 0.650 nan 8.150 nan 0.000 0.497 29 L N 3.371 124.654 121.223 0.099 0.000 2.272 29 L HA 0.604 4.944 4.340 0.000 0.000 0.289 29 L C -0.562 176.262 176.870 -0.076 0.000 1.032 29 L CA -0.521 54.309 54.840 -0.017 0.000 0.810 29 L CB 0.794 42.800 42.059 -0.089 0.000 1.205 29 L HN 0.860 nan 8.230 nan 0.000 0.422 30 Y N 1.228 121.329 120.300 -0.332 0.000 2.625 30 Y HA 0.513 5.063 4.550 0.000 0.000 0.338 30 Y C -1.318 174.272 175.900 -0.517 0.000 1.123 30 Y CA -1.205 56.631 58.100 -0.439 0.000 1.046 30 Y CB 1.637 40.031 38.460 -0.109 0.000 1.299 30 Y HN 0.464 nan 8.280 nan 0.000 0.464 31 N N 0.887 119.187 118.700 -0.667 0.000 2.342 31 N HA 0.336 5.076 4.740 0.000 0.000 0.293 31 N C -1.567 173.895 175.510 -0.081 0.000 1.026 31 N CA -0.948 51.791 53.050 -0.519 0.000 0.857 31 N CB 0.999 39.124 38.487 -0.602 0.000 1.256 31 N HN 0.898 nan 8.380 nan 0.000 0.484 32 N N 2.811 121.492 118.700 -0.032 0.000 2.914 32 N HA 0.082 4.822 4.740 0.000 0.000 0.304 32 N C 0.385 175.934 175.510 0.065 0.000 1.727 32 N CA -0.474 52.652 53.050 0.127 0.000 0.986 32 N CB 0.631 39.269 38.487 0.252 0.000 1.297 32 N HN 0.619 nan 8.380 nan 0.000 0.490 33 E N 0.863 121.093 120.200 0.049 0.000 2.085 33 E HA -0.096 4.254 4.350 0.000 0.000 0.194 33 E C 0.561 177.195 176.600 0.056 0.000 0.994 33 E CA 0.947 57.370 56.400 0.038 0.000 0.801 33 E CB -0.089 29.641 29.700 0.049 0.000 0.743 33 E HN 0.484 nan 8.360 nan 0.000 0.453 34 G N -0.913 107.935 108.800 0.080 0.000 2.902 34 G HA2 0.414 4.374 3.960 0.000 0.000 0.293 34 G HA3 0.414 4.374 3.960 0.000 0.000 0.293 34 G C 0.104 175.053 174.900 0.082 0.000 3.296 34 G CA -0.096 45.048 45.100 0.073 0.000 0.614 34 G HN 0.454 nan 8.290 nan 0.000 0.354 35 G N 0.622 109.475 108.800 0.090 0.000 3.033 35 G HA2 0.109 4.069 3.960 0.000 0.000 0.196 35 G HA3 0.109 4.069 3.960 0.000 0.000 0.196 35 G C 0.154 175.120 174.900 0.109 0.000 1.078 35 G CA 0.420 45.572 45.100 0.087 0.000 0.805 35 G HN 1.038 nan 8.290 nan 0.000 0.472 36 R N -0.058 120.522 120.500 0.132 0.000 2.716 36 R HA 0.713 5.053 4.340 0.000 0.000 0.271 36 R C -0.762 175.636 176.300 0.164 0.000 1.028 36 R CA 0.280 56.468 56.100 0.146 0.000 0.883 36 R CB 1.177 31.537 30.300 0.100 0.000 1.250 36 R HN 0.965 nan 8.270 nan 0.000 0.465 37 A N 1.836 124.699 122.820 0.072 0.000 2.366 37 A HA 0.540 4.860 4.320 0.000 0.000 0.272 37 A C -1.295 176.467 177.584 0.297 0.000 1.135 37 A CA 0.081 52.232 52.037 0.190 0.000 0.804 37 A CB 0.188 19.190 19.000 0.003 0.000 1.064 37 A HN 0.439 nan 8.150 nan 0.000 0.499 38 F N 3.986 124.044 119.950 0.180 0.000 2.610 38 F HA 0.425 4.952 4.527 0.000 0.000 0.355 38 F C -0.389 175.404 175.800 -0.011 0.000 1.140 38 F CA -1.773 56.285 58.000 0.097 0.000 1.037 38 F CB 1.231 40.303 39.000 0.120 0.000 1.287 38 F HN 0.651 nan 8.300 nan 0.000 0.457 39 M N 5.565 125.275 119.600 0.184 0.000 2.219 39 M HA 0.128 4.608 4.480 0.000 0.000 0.353 39 M C -0.555 175.852 176.300 0.179 0.000 1.304 39 M CA 0.321 55.483 55.300 -0.230 0.000 1.115 39 M CB 0.701 32.727 32.600 -0.957 0.000 1.664 39 M HN 0.674 nan 8.290 nan 0.000 0.459 40 Y N 3.105 123.351 120.300 -0.089 0.000 2.522 40 Y HA 0.545 5.095 4.550 -0.000 0.000 0.277 40 Y C 0.768 176.723 175.900 0.091 0.000 1.104 40 Y CA 0.057 58.129 58.100 -0.047 0.000 1.260 40 Y CB 0.002 38.390 38.460 -0.121 0.000 1.151 40 Y HN 0.747 nan 8.280 nan 0.000 0.539 41 A N -1.403 121.549 122.820 0.220 0.000 2.601 41 A HA 0.566 4.886 4.320 0.000 0.000 0.291 41 A C -2.435 175.262 177.584 0.189 0.000 1.075 41 A CA -0.582 51.574 52.037 0.198 0.000 0.671 41 A CB 1.060 20.153 19.000 0.155 0.000 1.277 41 A HN 0.019 nan 8.150 nan 0.000 0.417 42 Y N 0.486 120.821 120.300 0.059 0.000 2.406 42 Y HA 0.624 5.174 4.550 0.000 0.000 0.340 42 Y C -1.435 174.579 175.900 0.190 0.000 0.975 42 Y CA -0.832 57.316 58.100 0.079 0.000 1.056 42 Y CB 2.036 40.501 38.460 0.007 0.000 1.210 42 Y HN 0.621 nan 8.280 nan 0.000 0.448 43 V N 5.992 125.726 119.914 -0.300 0.000 2.448 43 V HA 0.697 4.817 4.120 0.000 0.000 0.295 43 V C -0.201 175.626 176.094 -0.444 0.000 1.025 43 V CA -0.296 61.907 62.300 -0.162 0.000 0.859 43 V CB 1.471 33.335 31.823 0.069 0.000 0.988 43 V HN 0.927 nan 8.190 nan 0.000 0.431 44 T N 1.542 115.974 114.554 -0.203 0.000 2.681 44 T HA 0.356 4.706 4.350 0.000 0.000 0.296 44 T C 0.859 175.603 174.700 0.075 0.000 1.157 44 T CA 0.445 62.460 62.100 -0.141 0.000 1.025 44 T CB 1.988 70.738 68.868 -0.198 0.000 1.441 44 T HN 0.769 nan 8.240 nan 0.000 0.504 45 T N -0.626 113.979 114.554 0.084 0.000 3.086 45 T HA 0.412 4.762 4.350 0.000 0.000 0.250 45 T C 0.331 175.164 174.700 0.222 0.000 1.074 45 T CA 0.039 62.225 62.100 0.143 0.000 0.988 45 T CB -0.144 68.759 68.868 0.058 0.000 0.988 45 T HN 0.421 nan 8.240 nan 0.000 0.530 46 K N 2.331 122.777 120.400 0.076 0.000 2.316 46 K HA 0.509 4.829 4.320 0.000 0.000 0.251 46 K C -2.911 173.351 176.600 -0.564 0.000 0.934 46 K CA -2.420 53.761 56.287 -0.175 0.000 0.802 46 K CB 2.225 34.696 32.500 -0.048 0.000 1.171 46 K HN 0.039 nan 8.250 nan 0.000 0.426 47 P HA 0.093 nan 4.420 nan 0.000 0.282 47 P C 0.383 177.602 177.300 -0.136 0.000 1.287 47 P CA 0.076 62.772 63.100 -0.673 0.000 0.792 47 P CB 0.641 32.008 31.700 -0.555 0.000 1.163 48 G N -1.393 107.415 108.800 0.014 0.000 2.162 48 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 48 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 48 G C 0.297 175.224 174.900 0.043 0.000 0.976 48 G CA -0.126 44.997 45.100 0.039 0.000 0.655 48 G HN 0.371 nan 8.290 nan 0.000 0.533 49 M N -0.377 119.255 119.600 0.054 0.000 2.243 49 M HA 0.372 4.852 4.480 0.000 0.000 0.341 49 M C 1.284 177.476 176.300 -0.180 0.000 1.130 49 M CA 0.383 55.563 55.300 -0.200 0.000 1.162 49 M CB 1.007 33.230 32.600 -0.628 0.000 1.497 49 M HN 0.049 nan 8.290 nan 0.000 0.456 50 K N 1.780 122.039 120.400 -0.235 0.000 2.511 50 K HA 0.213 4.533 4.320 0.000 0.000 0.206 50 K C -0.460 175.720 176.600 -0.701 0.000 1.333 50 K CA 0.642 56.672 56.287 -0.428 0.000 0.957 50 K CB 0.947 33.156 32.500 -0.484 0.000 1.172 50 K HN 0.583 nan 8.250 nan 0.000 0.547 51 Y N -0.360 119.851 120.300 -0.148 0.000 2.553 51 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 51 Y C -0.307 175.433 175.900 -0.267 0.000 1.019 51 Y CA -1.153 56.855 58.100 -0.153 0.000 1.032 51 Y CB 2.164 40.567 38.460 -0.096 0.000 1.284 51 Y HN -0.425 nan 8.280 nan 0.000 0.466 52 V N 2.373 122.232 119.914 -0.092 0.000 2.680 52 V HA 0.417 4.537 4.120 0.000 0.000 0.309 52 V C -0.844 175.223 176.094 -0.044 0.000 1.052 52 V CA -1.377 60.779 62.300 -0.241 0.000 0.908 52 V CB 2.029 33.593 31.823 -0.431 0.000 1.001 52 V HN 0.523 nan 8.190 nan 0.000 0.431 53 K N 4.224 124.607 120.400 -0.029 0.000 2.257 53 K HA 0.204 4.524 4.320 0.000 0.000 0.270 53 K C -0.679 176.011 176.600 0.149 0.000 1.098 53 K CA -0.018 56.296 56.287 0.046 0.000 0.943 53 K CB 0.767 33.271 32.500 0.008 0.000 1.316 53 K HN 0.794 nan 8.250 nan 0.000 0.447 54 W N 4.821 126.089 121.300 -0.054 0.000 2.316 54 W HA 0.112 4.772 4.660 -0.000 0.000 0.308 54 W C 0.062 176.574 176.519 -0.013 0.000 1.106 54 W CA -0.632 56.687 57.345 -0.042 0.000 1.262 54 W CB 0.731 30.169 29.460 -0.038 0.000 1.233 54 W HN 0.572 nan 8.180 nan 0.000 0.447 55 E N 6.106 126.141 120.200 -0.276 0.000 2.316 55 E HA 0.124 4.474 4.350 0.000 0.000 0.275 55 E C -1.093 175.264 176.600 -0.405 0.000 1.029 55 E CA 0.390 56.609 56.400 -0.302 0.000 0.871 55 E CB 0.775 30.310 29.700 -0.276 0.000 1.022 55 E HN 0.541 nan 8.360 nan 0.000 0.418 56 H N 3.039 121.907 119.070 -0.337 0.000 2.988 56 H HA 0.038 4.594 4.556 0.000 0.000 0.284 56 H C -0.646 174.600 175.328 -0.137 0.000 1.284 56 H CA -0.270 55.611 56.048 -0.278 0.000 1.431 56 H CB 1.112 30.684 29.762 -0.317 0.000 1.954 56 H HN 0.791 nan 8.280 nan 0.000 0.509 57 D N 0.241 120.534 120.400 -0.177 0.000 3.815 57 D HA -0.201 4.439 4.640 0.000 0.000 0.271 57 D C -0.130 176.010 176.300 -0.267 0.000 2.116 57 D CA 1.663 55.526 54.000 -0.229 0.000 1.090 57 D CB -0.668 40.066 40.800 -0.109 0.000 0.945 57 D HN 0.503 nan 8.370 nan 0.000 1.119 58 S N -0.587 115.044 115.700 -0.115 0.000 2.525 58 S HA 0.704 5.174 4.470 0.000 0.000 0.278 58 S C 0.346 174.888 174.600 -0.097 0.000 1.234 58 S CA -0.034 58.091 58.200 -0.125 0.000 1.058 58 S CB 2.041 65.179 63.200 -0.102 0.000 0.983 58 S HN 0.857 nan 8.310 nan 0.000 0.495 59 G N 0.316 109.053 108.800 -0.104 0.000 2.608 59 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 59 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 59 G C -1.853 173.008 174.900 -0.065 0.000 1.425 59 G CA -0.722 44.337 45.100 -0.067 0.000 0.787 59 G HN 0.797 nan 8.290 nan 0.000 0.484 60 V N 0.298 120.191 119.914 -0.035 0.000 2.483 60 V HA 0.572 4.692 4.120 0.000 0.000 0.297 60 V C -0.251 175.853 176.094 0.017 0.000 1.027 60 V CA -0.708 61.583 62.300 -0.016 0.000 0.855 60 V CB 1.359 33.171 31.823 -0.019 0.000 0.995 60 V HN 0.616 nan 8.190 nan 0.000 0.424 61 V N 3.393 123.348 119.914 0.068 0.000 2.483 61 V HA 0.432 4.552 4.120 0.000 0.000 0.295 61 V C 0.426 176.584 176.094 0.108 0.000 1.035 61 V CA -0.328 62.033 62.300 0.102 0.000 0.896 61 V CB 2.184 34.118 31.823 0.185 0.000 0.986 61 V HN 0.922 nan 8.190 nan 0.000 0.447 62 T N 4.467 119.054 114.554 0.054 0.000 2.727 62 T HA 0.419 4.769 4.350 0.000 0.000 0.298 62 T C -0.212 174.550 174.700 0.103 0.000 0.942 62 T CA -0.189 61.933 62.100 0.036 0.000 0.997 62 T CB 0.904 69.715 68.868 -0.094 0.000 0.917 62 T HN 0.351 nan 8.240 nan 0.000 0.487 63 V N 4.049 124.036 119.914 0.123 0.000 2.370 63 V HA 0.321 4.441 4.120 0.000 0.000 0.279 63 V C 0.435 176.606 176.094 0.129 0.000 1.029 63 V CA -0.862 61.493 62.300 0.092 0.000 0.870 63 V CB 1.402 33.213 31.823 -0.021 0.000 0.984 63 V HN 0.827 nan 8.190 nan 0.000 0.451 64 E N 4.490 124.768 120.200 0.131 0.000 2.331 64 E HA 0.552 4.902 4.350 0.000 0.000 0.272 64 E C -1.156 175.424 176.600 -0.033 0.000 1.036 64 E CA -0.431 55.983 56.400 0.025 0.000 0.864 64 E CB 0.980 30.711 29.700 0.051 0.000 1.035 64 E HN 0.579 nan 8.360 nan 0.000 0.408 65 L N 3.092 124.244 121.223 -0.118 0.000 2.330 65 L HA 0.422 4.762 4.340 0.000 0.000 0.271 65 L C 0.253 177.160 176.870 0.060 0.000 1.013 65 L CA -1.064 53.787 54.840 0.017 0.000 0.816 65 L CB 1.644 43.716 42.059 0.022 0.000 1.287 65 L HN 0.565 nan 8.230 nan 0.000 0.435 66 E N 1.391 121.685 120.200 0.155 0.000 2.345 66 E HA 0.283 4.633 4.350 0.000 0.000 0.259 66 E C -2.333 174.367 176.600 0.168 0.000 1.117 66 E CA -1.730 54.756 56.400 0.143 0.000 0.913 66 E CB 0.405 30.217 29.700 0.187 0.000 1.057 66 E HN 0.272 nan 8.360 nan 0.000 0.432 67 P HA 0.033 nan 4.420 nan 0.000 0.266 67 P C -2.276 175.000 177.300 -0.040 0.000 1.195 67 P CA -0.558 62.578 63.100 0.060 0.000 0.768 67 P CB -0.112 31.612 31.700 0.041 0.000 0.838 68 P HA 0.244 nan 4.420 nan 0.000 0.276 68 P C -1.194 176.003 177.300 -0.172 0.000 1.244 68 P CA -0.354 62.462 63.100 -0.473 0.000 0.801 68 P CB 0.878 31.984 31.700 -0.991 0.000 1.006 69 A N 3.036 125.759 122.820 -0.162 0.000 2.305 69 A HA 0.505 4.825 4.320 0.000 0.000 0.322 69 A C 0.190 177.730 177.584 -0.075 0.000 1.187 69 A CA -0.763 51.231 52.037 -0.071 0.000 0.825 69 A CB 0.476 19.444 19.000 -0.053 0.000 1.164 69 A HN 0.465 nan 8.150 nan 0.000 0.498 70 R N 0.606 121.035 120.500 -0.118 0.000 2.404 70 R HA 0.623 4.963 4.340 0.000 0.000 0.291 70 R C -0.807 175.452 176.300 -0.068 0.000 1.025 70 R CA -0.046 55.873 56.100 -0.301 0.000 0.991 70 R CB 0.959 30.999 30.300 -0.434 0.000 1.053 70 R HN 0.749 nan 8.270 nan 0.000 0.479 71 F N -1.397 118.384 119.950 -0.282 0.000 2.692 71 F HA 0.774 5.301 4.527 0.000 0.000 0.320 71 F C -1.401 174.298 175.800 -0.168 0.000 1.123 71 F CA -1.305 56.588 58.000 -0.178 0.000 0.961 71 F CB 1.183 40.105 39.000 -0.130 0.000 1.383 71 F HN 0.098 nan 8.300 nan 0.000 0.483 72 V N 2.416 122.279 119.914 -0.086 0.000 2.709 72 V HA 0.593 4.713 4.120 0.000 0.000 0.308 72 V C -0.378 175.680 176.094 -0.060 0.000 1.062 72 V CA -0.753 61.437 62.300 -0.184 0.000 0.901 72 V CB 1.917 33.675 31.823 -0.109 0.000 1.003 72 V HN 0.870 nan 8.190 nan 0.000 0.425 73 I N -0.411 120.091 120.570 -0.113 0.000 2.693 73 I HA 0.734 4.904 4.170 0.000 0.000 0.303 73 I C -0.562 175.534 176.117 -0.034 0.000 1.025 73 I CA -0.679 60.606 61.300 -0.025 0.000 1.086 73 I CB 1.947 39.940 38.000 -0.012 0.000 1.268 73 I HN 0.441 nan 8.210 nan 0.000 0.440 74 D N 2.985 123.378 120.400 -0.011 0.000 2.382 74 D HA 0.449 5.089 4.640 0.000 0.000 0.245 74 D C -0.242 176.049 176.300 -0.015 0.000 1.120 74 D CA 0.481 54.472 54.000 -0.014 0.000 0.890 74 D CB 1.183 41.978 40.800 -0.008 0.000 1.201 74 D HN 0.884 nan 8.370 nan 0.000 0.433 75 T N -0.145 114.399 114.554 -0.017 0.000 2.838 75 T HA 0.517 4.867 4.350 0.000 0.000 0.292 75 T C -2.073 172.622 174.700 -0.010 0.000 1.113 75 T CA -1.441 60.651 62.100 -0.013 0.000 1.008 75 T CB 1.447 70.304 68.868 -0.018 0.000 1.259 75 T HN 0.007 nan 8.240 nan 0.000 0.520 76 P HA -0.009 nan 4.420 nan 0.000 0.219 76 P C 1.182 178.478 177.300 -0.006 0.000 1.146 76 P CA 1.313 64.411 63.100 -0.005 0.000 0.808 76 P CB -0.130 31.569 31.700 -0.002 0.000 0.779 77 T N -5.271 109.278 114.554 -0.008 0.000 3.134 77 T HA 0.573 4.923 4.350 0.000 0.000 0.260 77 T C 0.751 175.444 174.700 -0.012 0.000 1.027 77 T CA 0.021 62.116 62.100 -0.008 0.000 0.913 77 T CB 0.008 68.872 68.868 -0.007 0.000 1.046 77 T HN 0.288 nan 8.240 nan 0.000 0.553 78 G N 2.104 110.895 108.800 -0.014 0.000 2.373 78 G HA2 0.135 4.095 3.960 0.000 0.000 0.634 78 G HA3 0.135 4.095 3.960 0.000 0.000 0.634 78 G C -3.148 171.737 174.900 -0.025 0.000 1.267 78 G CA -0.816 44.273 45.100 -0.018 0.000 1.008 78 G HN 0.251 nan 8.290 nan 0.000 0.497 79 P HA 0.287 nan 4.420 nan 0.000 0.268 79 P C -0.704 176.560 177.300 -0.059 0.000 1.205 79 P CA 0.333 63.406 63.100 -0.044 0.000 0.771 79 P CB 1.220 32.894 31.700 -0.043 0.000 0.858 80 Q N 2.359 122.107 119.800 -0.086 0.000 2.321 80 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 80 Q C -0.803 175.079 176.000 -0.196 0.000 1.032 80 Q CA -0.874 54.862 55.803 -0.111 0.000 0.784 80 Q CB 1.135 29.816 28.738 -0.094 0.000 1.264 80 Q HN 0.331 nan 8.270 nan 0.000 0.448 81 I N 4.096 124.545 120.570 -0.201 0.000 2.556 81 I HA 0.130 4.300 4.170 0.000 0.000 0.284 81 I C 0.054 175.913 176.117 -0.429 0.000 1.114 81 I CA 0.203 61.302 61.300 -0.336 0.000 1.418 81 I CB 0.339 38.166 38.000 -0.288 0.000 1.394 81 I HN 0.367 nan 8.210 nan 0.000 0.552 82 K N 5.778 125.720 120.400 -0.763 0.000 2.281 82 K HA 0.531 4.851 4.320 0.000 0.000 0.242 82 K C -1.330 174.793 176.600 -0.795 0.000 0.971 82 K CA -0.915 54.897 56.287 -0.791 0.000 0.834 82 K CB 1.897 33.595 32.500 -1.337 0.000 1.181 82 K HN 0.284 nan 8.250 nan 0.000 0.435 83 Y N 0.739 120.912 120.300 -0.212 0.000 2.350 83 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 83 Y C -0.380 175.516 175.900 -0.006 0.000 0.961 83 Y CA -1.045 56.982 58.100 -0.121 0.000 1.100 83 Y CB 1.670 40.059 38.460 -0.118 0.000 1.179 83 Y HN 0.301 nan 8.280 nan 0.000 0.454 84 L N 5.189 126.446 121.223 0.056 0.000 2.280 84 L HA 0.532 4.872 4.340 0.000 0.000 0.287 84 L C -1.941 174.753 176.870 -0.293 0.000 1.023 84 L CA -0.910 53.901 54.840 -0.048 0.000 0.819 84 L CB 0.021 41.957 42.059 -0.206 0.000 1.212 84 L HN 0.432 nan 8.230 nan 0.000 0.420 85 Y N 5.330 125.556 120.300 -0.123 0.000 2.334 85 Y HA 0.461 5.011 4.550 0.000 0.000 0.336 85 Y C -0.237 175.585 175.900 -0.130 0.000 0.960 85 Y CA -0.464 57.594 58.100 -0.071 0.000 1.164 85 Y CB 0.826 39.349 38.460 0.106 0.000 1.155 85 Y HN 0.444 nan 8.280 nan 0.000 0.478 86 F N 2.456 122.511 119.950 0.175 0.000 2.450 86 F HA 0.316 4.843 4.527 0.000 0.000 0.339 86 F C 0.708 176.576 175.800 0.113 0.000 1.146 86 F CA -0.968 57.099 58.000 0.113 0.000 1.267 86 F CB 0.597 39.623 39.000 0.043 0.000 1.178 86 F HN 0.253 nan 8.300 nan 0.000 0.585 87 V N 0.381 120.477 119.914 0.304 0.000 2.924 87 V HA 0.152 4.272 4.120 0.000 0.000 0.305 87 V C 0.104 176.293 176.094 0.160 0.000 1.073 87 V CA -1.438 60.971 62.300 0.183 0.000 1.098 87 V CB 0.620 32.536 31.823 0.155 0.000 1.000 87 V HN 0.757 nan 8.190 nan 0.000 0.484 88 K N 3.399 123.862 120.400 0.105 0.000 2.472 88 K HA 0.010 4.330 4.320 0.000 0.000 0.280 88 K C 0.549 177.188 176.600 0.065 0.000 1.028 88 K CA 0.797 57.130 56.287 0.076 0.000 1.045 88 K CB -0.310 32.219 32.500 0.049 0.000 0.902 88 K HN 0.956 nan 8.250 nan 0.000 0.478 89 N N 1.367 120.093 118.700 0.044 0.000 2.782 89 N HA -0.223 4.517 4.740 0.000 0.000 0.251 89 N C -0.713 174.798 175.510 0.001 0.000 1.101 89 N CA 0.651 53.711 53.050 0.015 0.000 0.764 89 N CB -1.364 37.134 38.487 0.017 0.000 1.122 89 N HN 0.467 nan 8.380 nan 0.000 0.561 90 L N 1.911 123.129 121.223 -0.009 0.000 2.490 90 L HA 0.127 4.467 4.340 0.000 0.000 0.274 90 L C 0.948 177.716 176.870 -0.171 0.000 1.201 90 L CA -0.229 54.565 54.840 -0.077 0.000 0.869 90 L CB 0.462 42.439 42.059 -0.138 0.000 1.123 90 L HN 0.315 nan 8.230 nan 0.000 0.484 91 N N 2.915 121.515 118.700 -0.167 0.000 2.354 91 N HA 0.029 4.769 4.740 0.000 0.000 0.246 91 N C 0.430 175.790 175.510 -0.250 0.000 1.285 91 N CA -0.108 52.840 53.050 -0.169 0.000 0.925 91 N CB 0.117 38.538 38.487 -0.109 0.000 1.174 91 N HN 0.576 nan 8.380 nan 0.000 0.478 92 N N -0.192 118.388 118.700 -0.200 0.000 2.166 92 N HA -0.115 4.625 4.740 0.000 0.000 0.186 92 N C 1.426 176.806 175.510 -0.216 0.000 1.019 92 N CA 0.583 53.502 53.050 -0.218 0.000 0.856 92 N CB -0.481 37.917 38.487 -0.148 0.000 0.993 92 N HN 0.579 nan 8.380 nan 0.000 0.426 93 L N 1.626 122.740 121.223 -0.181 0.000 2.012 93 L HA -0.118 4.222 4.340 0.000 0.000 0.210 93 L C 2.135 178.870 176.870 -0.225 0.000 1.073 93 L CA 1.653 56.397 54.840 -0.161 0.000 0.748 93 L CB -0.225 41.759 42.059 -0.125 0.000 0.891 93 L HN 0.013 nan 8.230 nan 0.000 0.431 94 R N -1.129 119.162 120.500 -0.347 0.000 2.090 94 R HA -0.042 4.298 4.340 0.000 0.000 0.228 94 R C 2.369 178.393 176.300 -0.460 0.000 1.110 94 R CA 1.134 56.898 56.100 -0.560 0.000 0.973 94 R CB -0.285 29.397 30.300 -1.030 0.000 0.869 94 R HN 0.351 nan 8.270 nan 0.000 0.440 95 R N -0.062 120.144 120.500 -0.490 0.000 2.081 95 R HA -0.092 4.248 4.340 0.000 0.000 0.235 95 R C 2.399 178.566 176.300 -0.221 0.000 1.131 95 R CA 1.471 57.192 56.100 -0.632 0.000 0.960 95 R CB -0.527 29.193 30.300 -0.966 0.000 0.856 95 R HN 0.333 nan 8.270 nan 0.000 0.436 96 G N 0.584 109.271 108.800 -0.188 0.000 2.418 96 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 96 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 96 G C 1.542 176.429 174.900 -0.022 0.000 1.158 96 G CA 0.826 45.878 45.100 -0.080 0.000 0.771 96 G HN 0.422 nan 8.290 nan 0.000 0.545 97 A N 0.130 122.927 122.820 -0.039 0.000 1.908 97 A HA 0.034 4.354 4.320 0.000 0.000 0.218 97 A C 2.623 180.274 177.584 0.111 0.000 1.181 97 A CA 1.906 53.961 52.037 0.030 0.000 0.627 97 A CB -0.717 18.295 19.000 0.021 0.000 0.818 97 A HN 0.268 nan 8.150 nan 0.000 0.445 98 V N 0.178 120.174 119.914 0.136 0.000 2.255 98 V HA -0.294 3.826 4.120 0.000 0.000 0.247 98 V C 2.597 178.792 176.094 0.168 0.000 1.051 98 V CA 2.133 64.558 62.300 0.209 0.000 1.018 98 V CB -0.791 31.245 31.823 0.354 0.000 0.641 98 V HN 0.591 nan 8.190 nan 0.000 0.445 99 L N 0.212 121.513 121.223 0.131 0.000 2.042 99 L HA -0.120 4.220 4.340 0.000 0.000 0.210 99 L C 2.644 179.523 176.870 0.015 0.000 1.076 99 L CA 1.817 56.679 54.840 0.037 0.000 0.749 99 L CB -1.203 40.881 42.059 0.041 0.000 0.893 99 L HN 0.486 nan 8.230 nan 0.000 0.432 100 G N -1.056 107.770 108.800 0.043 0.000 2.418 100 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 100 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 100 G C 1.506 176.431 174.900 0.041 0.000 1.158 100 G CA 0.811 45.928 45.100 0.029 0.000 0.771 100 G HN 0.403 nan 8.290 nan 0.000 0.545 101 Y N 1.050 121.339 120.300 -0.019 0.000 2.200 101 Y HA 0.005 4.555 4.550 -0.000 0.000 0.290 101 Y C 2.543 178.424 175.900 -0.031 0.000 1.137 101 Y CA 1.282 59.371 58.100 -0.018 0.000 1.163 101 Y CB -0.109 38.348 38.460 -0.006 0.000 0.988 101 Y HN 0.164 nan 8.280 nan 0.000 0.518 102 I N 0.173 120.780 120.570 0.061 0.000 2.179 102 I HA -0.269 3.901 4.170 0.000 0.000 0.242 102 I C 2.699 178.727 176.117 -0.147 0.000 1.088 102 I CA 1.496 62.750 61.300 -0.075 0.000 1.357 102 I CB -1.020 36.898 38.000 -0.137 0.000 1.051 102 I HN 0.415 nan 8.210 nan 0.000 0.409 103 G N 0.472 109.203 108.800 -0.116 0.000 2.440 103 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 103 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 103 G C 1.786 176.623 174.900 -0.105 0.000 1.154 103 G CA 0.878 45.923 45.100 -0.093 0.000 0.767 103 G HN 0.512 nan 8.290 nan 0.000 0.552 104 A N 0.077 122.810 122.820 -0.145 0.000 2.066 104 A HA 0.149 4.469 4.320 0.000 0.000 0.218 104 A C 2.457 179.925 177.584 -0.193 0.000 1.157 104 A CA 2.416 54.360 52.037 -0.154 0.000 0.670 104 A CB -0.344 18.562 19.000 -0.157 0.000 0.804 104 A HN 0.555 nan 8.150 nan 0.000 0.453 105 T N -5.122 109.269 114.554 -0.271 0.000 2.964 105 T HA 0.372 4.722 4.350 0.000 0.000 0.249 105 T C 0.338 174.957 174.700 -0.136 0.000 1.000 105 T CA 0.188 62.130 62.100 -0.263 0.000 0.992 105 T CB -0.090 68.478 68.868 -0.501 0.000 1.087 105 T HN -0.054 nan 8.240 nan 0.000 0.489 106 V N 3.401 123.256 119.914 -0.098 0.000 2.612 106 V HA 0.584 4.704 4.120 0.000 0.000 0.301 106 V C -0.321 175.771 176.094 -0.004 0.000 1.046 106 V CA -1.235 61.058 62.300 -0.012 0.000 0.946 106 V CB 1.522 33.383 31.823 0.063 0.000 1.003 106 V HN 0.525 nan 8.190 nan 0.000 0.459 107 R N 4.682 125.190 120.500 0.012 0.000 2.419 107 R HA 0.454 4.794 4.340 0.000 0.000 0.305 107 R C -0.663 175.655 176.300 0.030 0.000 1.242 107 R CA -0.097 56.009 56.100 0.009 0.000 1.105 107 R CB -0.979 29.322 30.300 0.002 0.000 1.116 107 R HN 0.534 nan 8.270 nan 0.000 0.523 108 L N 0.000 121.244 121.223 0.034 0.000 2.949 108 L HA 0.000 4.340 4.340 0.000 0.000 0.249 108 L CA 0.000 54.878 54.840 0.063 0.000 0.813 108 L CB 0.000 42.090 42.059 0.052 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502