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 1sjv_1_A DATA FIRST_RESID 8 DATA SEQUENCE GGGLVQAGES LKLScAAXSG GFMGWYRQAP GKQRELVATI NSRGITNYAD DATA SEQUENCE FVKGRFTISR DNAKKTVYLE MNSLEPEDTA VYYcYTHYFR SYWGQGTQVT DATA SEQUENCE VSS 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.937 174.900 0.062 0.000 0.946 8 G CA 0.000 45.133 45.100 0.055 0.000 0.502 9 G N -2.073 106.756 108.800 0.048 0.000 2.576 9 G HA2 0.824 4.784 3.960 -0.000 0.000 0.290 9 G HA3 0.824 4.784 3.960 -0.000 0.000 0.290 9 G C -0.728 174.188 174.900 0.026 0.000 1.442 9 G CA 0.458 45.586 45.100 0.046 0.000 0.792 9 G HN 1.841 nan 8.290 nan 0.000 0.491 10 G N -1.163 107.648 108.800 0.018 0.000 2.718 10 G HA2 0.675 4.635 3.960 -0.000 0.000 0.295 10 G HA3 0.675 4.635 3.960 -0.000 0.000 0.295 10 G C -1.825 173.075 174.900 0.001 0.000 1.421 10 G CA -0.636 44.465 45.100 0.002 0.000 0.902 10 G HN 1.105 nan 8.290 nan 0.000 0.501 11 L N 1.977 123.199 121.223 -0.002 0.000 2.333 11 L HA 0.830 5.170 4.340 -0.000 0.000 0.280 11 L C -0.284 176.579 176.870 -0.010 0.000 1.004 11 L CA -0.955 53.885 54.840 -0.001 0.000 0.820 11 L CB 1.765 43.827 42.059 0.006 0.000 1.247 11 L HN 0.619 nan 8.230 nan 0.000 0.416 12 V N 1.810 121.714 119.914 -0.016 0.000 2.864 12 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 12 V C -0.401 175.687 176.094 -0.010 0.000 1.073 12 V CA -0.811 61.477 62.300 -0.020 0.000 0.956 12 V CB 1.680 33.481 31.823 -0.037 0.000 1.023 12 V HN 0.952 nan 8.190 nan 0.000 0.435 13 Q N 2.388 122.182 119.800 -0.009 0.000 2.364 13 Q HA 0.479 4.818 4.340 -0.000 0.000 0.267 13 Q C 0.446 176.445 176.000 -0.002 0.000 0.999 13 Q CA 0.133 55.934 55.803 -0.004 0.000 0.886 13 Q CB 1.127 29.862 28.738 -0.005 0.000 1.243 13 Q HN 1.355 nan 8.270 nan 0.000 0.415 14 A N 2.839 125.662 122.820 0.004 0.000 2.567 14 A HA 0.373 4.693 4.320 -0.000 0.000 0.240 14 A C 1.147 178.735 177.584 0.007 0.000 1.053 14 A CA 0.788 52.830 52.037 0.009 0.000 0.755 14 A CB -0.548 18.459 19.000 0.012 0.000 0.978 14 A HN 1.279 nan 8.150 nan 0.000 0.507 15 G N 1.593 110.400 108.800 0.012 0.000 2.254 15 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.225 15 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.225 15 G C 0.181 175.082 174.900 0.002 0.000 1.003 15 G CA 0.354 45.459 45.100 0.009 0.000 0.622 15 G HN 0.831 nan 8.290 nan 0.000 0.507 16 E N 0.559 120.755 120.200 -0.006 0.000 2.351 16 E HA 0.608 4.958 4.350 -0.000 0.000 0.255 16 E C -0.131 176.451 176.600 -0.030 0.000 1.188 16 E CA 0.001 56.390 56.400 -0.019 0.000 0.940 16 E CB 0.928 30.614 29.700 -0.023 0.000 1.094 16 E HN 0.204 nan 8.360 nan 0.000 0.474 17 S N 0.209 115.881 115.700 -0.047 0.000 2.621 17 S HA 0.599 5.069 4.470 -0.000 0.000 0.302 17 S C -1.090 173.447 174.600 -0.106 0.000 1.093 17 S CA -0.680 57.475 58.200 -0.075 0.000 1.017 17 S CB 1.108 64.269 63.200 -0.065 0.000 1.077 17 S HN 0.300 nan 8.310 nan 0.000 0.517 18 L N 2.150 123.275 121.223 -0.163 0.000 2.482 18 L HA 0.582 4.922 4.340 -0.000 0.000 0.263 18 L C -1.183 175.551 176.870 -0.226 0.000 0.957 18 L CA -0.352 54.379 54.840 -0.182 0.000 0.836 18 L CB 1.865 43.791 42.059 -0.221 0.000 1.324 18 L HN 0.621 nan 8.230 nan 0.000 0.406 19 K N 4.756 125.057 120.400 -0.165 0.000 2.307 19 K HA 0.712 5.032 4.320 -0.000 0.000 0.263 19 K C -1.540 174.983 176.600 -0.128 0.000 0.973 19 K CA -0.433 55.764 56.287 -0.149 0.000 0.846 19 K CB 0.905 33.362 32.500 -0.072 0.000 1.100 19 K HN 0.687 nan 8.250 nan 0.000 0.438 20 L N 2.861 123.944 121.223 -0.232 0.000 2.344 20 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 20 L C -0.120 176.756 176.870 0.010 0.000 1.035 20 L CA -0.748 53.975 54.840 -0.194 0.000 0.807 20 L CB 1.823 43.554 42.059 -0.546 0.000 1.237 20 L HN 0.809 nan 8.230 nan 0.000 0.442 21 S N 0.454 116.263 115.700 0.182 0.000 2.588 21 S HA 0.641 5.111 4.470 -0.000 0.000 0.275 21 S C -1.186 173.551 174.600 0.228 0.000 1.130 21 S CA -0.813 57.480 58.200 0.155 0.000 0.855 21 S CB 2.014 65.198 63.200 -0.027 0.000 1.116 21 S HN 0.713 nan 8.310 nan 0.000 0.472 22 c N 2.090 120.730 118.600 0.066 0.000 2.516 22 c HA 0.852 5.422 4.570 -0.000 0.000 0.338 22 c C 0.092 174.122 174.090 -0.099 0.000 1.132 22 c CA 0.189 56.506 56.329 -0.019 0.000 1.310 22 c CB 0.047 42.464 42.510 -0.154 0.000 1.898 22 c HN 1.316 nan 8.230 nan 0.000 0.452 23 A N 4.977 127.758 122.820 -0.064 0.000 2.306 23 A HA 0.943 5.263 4.320 -0.000 0.000 0.330 23 A C 0.591 178.151 177.584 -0.040 0.000 1.146 23 A CA 0.574 52.576 52.037 -0.059 0.000 0.827 23 A CB 0.758 19.738 19.000 -0.032 0.000 1.178 23 A HN 2.949 nan 8.150 nan 0.000 0.490 27 G N 0.931 109.808 108.800 0.128 0.000 2.350 27 G HA2 0.581 4.541 3.960 -0.000 0.000 0.306 27 G HA3 0.581 4.541 3.960 -0.000 0.000 0.306 27 G C 0.579 175.487 174.900 0.012 0.000 1.094 27 G CA 0.049 45.186 45.100 0.062 0.000 0.953 27 G HN 0.577 nan 8.290 nan 0.000 0.420 28 G N 1.970 110.746 108.800 -0.039 0.000 3.311 28 G HA2 0.368 4.328 3.960 -0.000 0.000 0.169 28 G HA3 0.368 4.328 3.960 -0.000 0.000 0.169 28 G C 0.072 174.949 174.900 -0.037 0.000 1.852 28 G CA -0.837 44.260 45.100 -0.004 0.000 1.010 28 G HN 0.563 nan 8.290 nan 0.000 0.530 29 F N 0.778 120.621 119.950 -0.178 0.000 2.578 29 F HA 0.541 5.068 4.527 -0.000 0.000 0.376 29 F C 0.185 175.815 175.800 -0.284 0.000 1.085 29 F CA 0.057 57.918 58.000 -0.232 0.000 1.260 29 F CB 0.645 39.423 39.000 -0.371 0.000 1.095 29 F HN 0.161 nan 8.300 nan 0.000 0.573 30 M N 5.366 124.513 119.600 -0.755 0.000 2.386 30 M HA 0.671 5.151 4.480 -0.000 0.000 0.293 30 M C -0.695 175.173 176.300 -0.719 0.000 1.120 30 M CA -0.204 54.768 55.300 -0.546 0.000 0.909 30 M CB 2.200 34.603 32.600 -0.328 0.000 1.661 30 M HN 0.744 nan 8.290 nan 0.000 0.452 31 G N 2.124 110.668 108.800 -0.428 0.000 2.608 31 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 31 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 31 G C -2.727 172.024 174.900 -0.248 0.000 1.425 31 G CA -0.665 44.256 45.100 -0.299 0.000 0.787 31 G HN 0.688 nan 8.290 nan 0.000 0.484 32 W N -0.237 121.031 121.300 -0.054 0.000 2.587 32 W HA 0.725 5.385 4.660 -0.000 0.000 0.324 32 W C -1.002 175.420 176.519 -0.162 0.000 1.040 32 W CA -0.538 56.806 57.345 -0.001 0.000 1.222 32 W CB 1.820 31.320 29.460 0.066 0.000 1.381 32 W HN 0.442 nan 8.180 nan 0.000 0.483 33 Y N 1.815 122.001 120.300 -0.190 0.000 2.587 33 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 33 Y C 0.351 175.964 175.900 -0.479 0.000 1.065 33 Y CA -1.430 56.428 58.100 -0.403 0.000 1.126 33 Y CB 1.957 39.928 38.460 -0.816 0.000 1.279 33 Y HN 0.381 nan 8.280 nan 0.000 0.489 34 R N 0.964 121.357 120.500 -0.178 0.000 2.808 34 R HA 0.693 5.033 4.340 -0.000 0.000 0.272 34 R C -1.891 174.378 176.300 -0.051 0.000 0.995 34 R CA -1.125 54.788 56.100 -0.311 0.000 0.917 34 R CB 2.298 32.083 30.300 -0.858 0.000 1.217 34 R HN 0.700 nan 8.270 nan 0.000 0.471 35 Q N 1.664 121.468 119.800 0.006 0.000 2.263 35 Q HA 0.560 4.900 4.340 -0.000 0.000 0.266 35 Q C -1.734 174.273 176.000 0.012 0.000 1.002 35 Q CA -0.604 55.234 55.803 0.058 0.000 0.790 35 Q CB 2.445 31.276 28.738 0.155 0.000 1.272 35 Q HN 0.848 nan 8.270 nan 0.000 0.435 36 A N 4.539 127.353 122.820 -0.010 0.000 2.303 36 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 36 A C -2.460 175.131 177.584 0.011 0.000 1.149 36 A CA -1.564 50.471 52.037 -0.003 0.000 0.822 36 A CB 0.327 19.313 19.000 -0.023 0.000 1.131 36 A HN 0.583 nan 8.150 nan 0.000 0.493 37 P HA 0.237 nan 4.420 nan 0.000 0.262 37 P C 1.004 178.311 177.300 0.010 0.000 1.182 37 P CA 1.898 65.007 63.100 0.015 0.000 0.761 37 P CB 0.547 32.256 31.700 0.016 0.000 0.795 38 G N 1.642 110.449 108.800 0.011 0.000 2.184 38 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 38 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 38 G C 0.065 174.970 174.900 0.009 0.000 0.975 38 G CA 0.182 45.288 45.100 0.009 0.000 0.642 38 G HN 0.563 nan 8.290 nan 0.000 0.536 39 K N -0.371 120.035 120.400 0.011 0.000 2.350 39 K HA 0.563 4.883 4.320 -0.000 0.000 0.241 39 K C 0.001 176.615 176.600 0.023 0.000 0.994 39 K CA -0.991 55.304 56.287 0.012 0.000 0.839 39 K CB 1.212 33.712 32.500 0.002 0.000 1.244 39 K HN 0.035 nan 8.250 nan 0.000 0.443 40 Q N 2.040 121.858 119.800 0.029 0.000 2.354 40 Q HA 0.084 4.424 4.340 -0.000 0.000 0.244 40 Q C -0.159 175.881 176.000 0.066 0.000 0.969 40 Q CA -0.010 55.820 55.803 0.045 0.000 0.885 40 Q CB 1.075 29.840 28.738 0.044 0.000 1.241 40 Q HN 0.560 nan 8.270 nan 0.000 0.461 41 R N 0.768 121.326 120.500 0.096 0.000 2.679 41 R HA 0.164 4.504 4.340 -0.000 0.000 0.268 41 R C -0.679 175.729 176.300 0.180 0.000 1.044 41 R CA 0.263 56.456 56.100 0.155 0.000 1.105 41 R CB 0.485 30.910 30.300 0.209 0.000 0.989 41 R HN 0.424 nan 8.270 nan 0.000 0.447 42 E N 2.100 122.416 120.200 0.192 0.000 2.234 42 E HA 0.167 4.516 4.350 -0.000 0.000 0.266 42 E C -1.059 175.599 176.600 0.097 0.000 0.877 42 E CA -1.228 55.283 56.400 0.184 0.000 0.758 42 E CB 1.997 31.826 29.700 0.214 0.000 1.170 42 E HN 0.357 nan 8.360 nan 0.000 0.415 43 L N 3.460 124.606 121.223 -0.128 0.000 2.453 43 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 43 L C 0.193 176.963 176.870 -0.166 0.000 1.182 43 L CA 0.721 55.210 54.840 -0.585 0.000 0.858 43 L CB 1.032 42.774 42.059 -0.529 0.000 1.120 43 L HN 0.569 nan 8.230 nan 0.000 0.474 44 V N 4.024 123.877 119.914 -0.102 0.000 2.743 44 V HA 0.545 4.664 4.120 -0.000 0.000 0.237 44 V C 0.522 176.660 176.094 0.073 0.000 1.113 44 V CA 0.723 63.117 62.300 0.157 0.000 1.141 44 V CB -0.013 32.075 31.823 0.442 0.000 0.873 44 V HN 0.926 nan 8.190 nan 0.000 0.486 45 A N 0.043 122.886 122.820 0.038 0.000 2.566 45 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 45 A C -0.442 177.043 177.584 -0.164 0.000 1.059 45 A CA 0.176 52.170 52.037 -0.072 0.000 0.691 45 A CB 1.612 20.688 19.000 0.128 0.000 1.282 45 A HN 0.322 nan 8.150 nan 0.000 0.401 46 T N -0.760 113.594 114.554 -0.333 0.000 2.906 46 T HA 0.797 5.147 4.350 -0.000 0.000 0.295 46 T C -0.619 173.862 174.700 -0.365 0.000 1.075 46 T CA -0.557 61.295 62.100 -0.414 0.000 1.005 46 T CB 1.484 70.063 68.868 -0.482 0.000 1.136 46 T HN 1.315 nan 8.240 nan 0.000 0.498 47 I N 2.285 122.638 120.570 -0.361 0.000 2.722 47 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 47 I C -1.299 174.680 176.117 -0.230 0.000 1.161 47 I CA -0.851 60.312 61.300 -0.229 0.000 1.032 47 I CB 2.087 40.013 38.000 -0.124 0.000 1.244 47 I HN 1.020 nan 8.210 nan 0.000 0.421 48 N N 3.270 121.893 118.700 -0.128 0.000 2.671 48 N HA 0.313 5.053 4.740 -0.000 0.000 0.303 48 N C 0.510 175.997 175.510 -0.038 0.000 1.277 48 N CA -0.064 52.943 53.050 -0.071 0.000 0.933 48 N CB 0.802 39.285 38.487 -0.007 0.000 1.190 48 N HN 0.514 nan 8.380 nan 0.000 0.600 49 S N -0.886 114.809 115.700 -0.007 0.000 2.447 49 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 49 S C 1.355 175.961 174.600 0.010 0.000 1.006 49 S CA 0.482 58.685 58.200 0.005 0.000 0.957 49 S CB -0.377 62.837 63.200 0.024 0.000 0.773 49 S HN 0.586 nan 8.310 nan 0.000 0.507 50 R N 0.822 121.329 120.500 0.011 0.000 2.310 50 R HA 0.256 4.596 4.340 -0.000 0.000 0.202 50 R C 1.492 177.797 176.300 0.008 0.000 0.933 50 R CA 0.438 56.546 56.100 0.013 0.000 1.054 50 R CB -0.184 30.126 30.300 0.017 0.000 0.985 50 R HN 0.602 nan 8.270 nan 0.000 0.489 51 G N 1.135 109.935 108.800 -0.000 0.000 2.157 51 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 51 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 51 G C 0.114 175.009 174.900 -0.009 0.000 0.979 51 G CA -0.345 44.755 45.100 -0.000 0.000 0.650 51 G HN 0.189 nan 8.290 nan 0.000 0.529 52 I N 2.653 123.213 120.570 -0.017 0.000 2.471 52 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 52 I C 1.290 177.367 176.117 -0.068 0.000 1.079 52 I CA 0.694 61.979 61.300 -0.025 0.000 1.398 52 I CB 1.062 39.054 38.000 -0.013 0.000 1.403 52 I HN 0.305 nan 8.210 nan 0.000 0.530 53 T N 2.811 117.317 114.554 -0.080 0.000 2.944 53 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 53 T C -0.445 174.103 174.700 -0.253 0.000 1.010 53 T CA -0.915 61.064 62.100 -0.202 0.000 1.025 53 T CB 1.842 70.607 68.868 -0.172 0.000 1.079 53 T HN 0.667 nan 8.240 nan 0.000 0.516 54 N N -0.056 118.358 118.700 -0.476 0.000 2.484 54 N HA 0.417 5.157 4.740 -0.000 0.000 0.269 54 N C -2.111 173.005 175.510 -0.656 0.000 1.237 54 N CA -0.642 52.182 53.050 -0.376 0.000 0.838 54 N CB 2.093 40.472 38.487 -0.181 0.000 1.593 54 N HN 0.672 nan 8.380 nan 0.000 0.485 55 Y N 0.416 120.658 120.300 -0.096 0.000 2.524 55 Y HA 0.567 5.117 4.550 -0.000 0.000 0.347 55 Y C 0.398 176.148 175.900 -0.251 0.000 1.005 55 Y CA -0.695 57.313 58.100 -0.153 0.000 1.025 55 Y CB 1.794 40.167 38.460 -0.146 0.000 1.275 55 Y HN 0.600 nan 8.280 nan 0.000 0.460 56 A N 1.161 123.822 122.820 -0.265 0.000 2.448 56 A HA 0.084 4.404 4.320 -0.000 0.000 0.239 56 A C 0.855 178.125 177.584 -0.523 0.000 1.080 56 A CA -0.007 51.707 52.037 -0.537 0.000 0.779 56 A CB 0.120 18.427 19.000 -1.156 0.000 1.026 56 A HN 0.888 nan 8.150 nan 0.000 0.499 57 D N 0.468 120.645 120.400 -0.371 0.000 2.182 57 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 57 D C 1.376 177.566 176.300 -0.183 0.000 0.986 57 D CA 2.062 55.942 54.000 -0.201 0.000 0.847 57 D CB -0.342 40.411 40.800 -0.079 0.000 0.942 57 D HN 0.706 nan 8.370 nan 0.000 0.467 58 F N -0.632 119.284 119.950 -0.057 0.000 2.604 58 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 58 F C 1.862 177.539 175.800 -0.204 0.000 1.131 58 F CA 0.024 57.969 58.000 -0.092 0.000 1.457 58 F CB -0.983 37.987 39.000 -0.050 0.000 1.095 58 F HN -0.210 nan 8.300 nan 0.000 0.574 59 V N 0.398 120.097 119.914 -0.358 0.000 2.358 59 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 59 V C 1.533 177.370 176.094 -0.429 0.000 1.047 59 V CA 1.577 63.563 62.300 -0.523 0.000 1.035 59 V CB -0.900 30.616 31.823 -0.510 0.000 0.658 59 V HN 0.404 nan 8.190 nan 0.000 0.452 60 K N -0.189 120.045 120.400 -0.277 0.000 3.035 60 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 60 K C 0.826 177.291 176.600 -0.225 0.000 1.024 60 K CA 0.899 57.067 56.287 -0.199 0.000 0.748 60 K CB -1.677 30.741 32.500 -0.137 0.000 1.247 60 K HN 0.950 nan 8.250 nan 0.000 0.482 61 G N -1.013 107.605 108.800 -0.304 0.000 2.162 61 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.260 61 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.260 61 G C 0.816 175.559 174.900 -0.261 0.000 0.976 61 G CA 0.639 45.565 45.100 -0.289 0.000 0.655 61 G HN 0.464 nan 8.290 nan 0.000 0.533 62 R N -1.240 119.077 120.500 -0.305 0.000 2.210 62 R HA 0.303 4.642 4.340 -0.000 0.000 0.203 62 R C 0.273 176.650 176.300 0.128 0.000 1.010 62 R CA 0.554 56.575 56.100 -0.132 0.000 1.008 62 R CB 0.166 30.363 30.300 -0.172 0.000 0.923 62 R HN 0.319 nan 8.270 nan 0.000 0.469 63 F N -0.200 119.609 119.950 -0.235 0.000 2.538 63 F HA 0.424 4.951 4.527 -0.000 0.000 0.325 63 F C 0.206 175.849 175.800 -0.261 0.000 1.066 63 F CA -1.539 56.348 58.000 -0.189 0.000 0.946 63 F CB 1.851 40.805 39.000 -0.077 0.000 1.199 63 F HN -0.361 nan 8.300 nan 0.000 0.473 64 T N 3.491 118.122 114.554 0.127 0.000 2.881 64 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 64 T C -0.654 174.179 174.700 0.223 0.000 0.990 64 T CA -0.359 61.841 62.100 0.168 0.000 0.976 64 T CB 1.513 70.421 68.868 0.068 0.000 0.970 64 T HN 0.518 nan 8.240 nan 0.000 0.438 65 I N 3.771 124.552 120.570 0.351 0.000 2.385 65 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 65 I C -0.086 176.140 176.117 0.183 0.000 0.988 65 I CA 0.026 61.461 61.300 0.225 0.000 1.265 65 I CB 0.733 38.838 38.000 0.174 0.000 1.388 65 I HN 0.781 nan 8.210 nan 0.000 0.480 66 S N 6.488 122.312 115.700 0.206 0.000 2.607 66 S HA 0.652 5.122 4.470 -0.000 0.000 0.273 66 S C -0.843 173.898 174.600 0.235 0.000 1.148 66 S CA -1.071 57.238 58.200 0.183 0.000 0.833 66 S CB 1.871 65.160 63.200 0.147 0.000 1.130 66 S HN 0.690 nan 8.310 nan 0.000 0.470 67 R N 0.420 121.025 120.500 0.175 0.000 2.445 67 R HA 0.508 4.848 4.340 -0.000 0.000 0.308 67 R C -1.551 174.869 176.300 0.200 0.000 0.961 67 R CA -0.531 55.663 56.100 0.156 0.000 0.862 67 R CB 1.411 31.757 30.300 0.077 0.000 1.144 67 R HN 0.760 nan 8.270 nan 0.000 0.447 68 D N 1.655 122.203 120.400 0.246 0.000 2.443 68 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 68 D C 0.262 176.626 176.300 0.107 0.000 1.097 68 D CA -0.315 53.794 54.000 0.181 0.000 0.865 68 D CB 0.688 41.655 40.800 0.278 0.000 1.034 68 D HN 0.343 nan 8.370 nan 0.000 0.511 69 N N 2.924 121.663 118.700 0.066 0.000 2.443 69 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 69 N C 1.461 176.996 175.510 0.042 0.000 1.037 69 N CA 0.745 53.822 53.050 0.046 0.000 0.896 69 N CB 0.066 38.575 38.487 0.038 0.000 0.959 69 N HN 0.551 nan 8.380 nan 0.000 0.442 70 A N 0.964 123.813 122.820 0.048 0.000 1.929 70 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 70 A C 2.058 179.666 177.584 0.039 0.000 1.176 70 A CA 1.157 53.218 52.037 0.041 0.000 0.628 70 A CB -0.040 18.985 19.000 0.042 0.000 0.816 70 A HN 0.192 nan 8.150 nan 0.000 0.444 71 K N -1.568 118.860 120.400 0.048 0.000 2.354 71 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 71 K C 0.125 176.734 176.600 0.014 0.000 1.045 71 K CA 0.338 56.647 56.287 0.037 0.000 1.026 71 K CB 0.289 32.824 32.500 0.058 0.000 0.866 71 K HN 0.364 nan 8.250 nan 0.000 0.530 72 K N 0.364 120.772 120.400 0.013 0.000 3.495 72 K HA -0.183 4.137 4.320 -0.000 0.000 0.315 72 K C 0.233 176.798 176.600 -0.058 0.000 1.301 72 K CA 1.352 57.633 56.287 -0.010 0.000 0.985 72 K CB -1.896 30.601 32.500 -0.005 0.000 1.244 72 K HN 0.400 nan 8.250 nan 0.000 0.433 73 T N -0.019 114.488 114.554 -0.079 0.000 2.901 73 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 73 T C 0.375 174.930 174.700 -0.242 0.000 1.012 73 T CA -0.570 61.398 62.100 -0.220 0.000 1.135 73 T CB 0.919 69.568 68.868 -0.365 0.000 0.936 73 T HN 0.131 nan 8.240 nan 0.000 0.539 74 V N 3.819 123.575 119.914 -0.263 0.000 2.713 74 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 74 V C -0.922 175.097 176.094 -0.124 0.000 1.052 74 V CA -1.178 61.097 62.300 -0.042 0.000 0.967 74 V CB 0.501 32.377 31.823 0.088 0.000 1.019 74 V HN 0.928 nan 8.190 nan 0.000 0.459 75 Y N 2.288 122.755 120.300 0.278 0.000 2.545 75 Y HA 0.765 5.315 4.550 -0.000 0.000 0.348 75 Y C -0.565 175.363 175.900 0.047 0.000 1.002 75 Y CA -1.022 57.186 58.100 0.180 0.000 1.039 75 Y CB 2.195 40.689 38.460 0.057 0.000 1.271 75 Y HN 0.577 nan 8.280 nan 0.000 0.467 76 L N 2.739 123.841 121.223 -0.202 0.000 2.377 76 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 76 L C -0.950 175.694 176.870 -0.378 0.000 0.991 76 L CA -0.651 53.883 54.840 -0.509 0.000 0.851 76 L CB 1.009 42.245 42.059 -1.373 0.000 1.218 76 L HN 0.522 nan 8.230 nan 0.000 0.420 77 E N 5.603 125.684 120.200 -0.198 0.000 2.152 77 E HA 0.315 4.665 4.350 -0.000 0.000 0.285 77 E C -1.196 175.250 176.600 -0.256 0.000 1.043 77 E CA 0.034 56.319 56.400 -0.191 0.000 0.839 77 E CB 0.630 30.273 29.700 -0.094 0.000 1.069 77 E HN 0.582 nan 8.360 nan 0.000 0.399 78 M N 4.721 124.079 119.600 -0.404 0.000 2.066 78 M HA 0.335 4.815 4.480 -0.000 0.000 0.340 78 M C -0.250 175.952 176.300 -0.164 0.000 1.053 78 M CA -0.620 54.341 55.300 -0.565 0.000 0.983 78 M CB 0.942 32.890 32.600 -1.087 0.000 1.520 78 M HN 0.197 nan 8.290 nan 0.000 0.428 79 N N 0.786 119.538 118.700 0.087 0.000 2.477 79 N HA 0.344 5.083 4.740 -0.000 0.000 0.284 79 N C -0.039 175.554 175.510 0.138 0.000 1.182 79 N CA -0.196 52.897 53.050 0.071 0.000 0.949 79 N CB 1.606 40.121 38.487 0.046 0.000 1.204 79 N HN 0.637 nan 8.380 nan 0.000 0.526 80 S N -0.262 115.478 115.700 0.067 0.000 3.631 80 S HA -0.173 4.297 4.470 -0.000 0.000 0.366 80 S C 0.307 174.968 174.600 0.101 0.000 0.993 80 S CA 0.149 58.385 58.200 0.061 0.000 1.167 80 S CB -1.605 61.618 63.200 0.038 0.000 0.909 80 S HN 0.396 nan 8.310 nan 0.000 0.478 81 L N 1.009 122.289 121.223 0.096 0.000 2.483 81 L HA 0.197 4.537 4.340 -0.000 0.000 0.276 81 L C 0.965 177.880 176.870 0.074 0.000 1.213 81 L CA 0.719 55.626 54.840 0.111 0.000 0.843 81 L CB 0.338 42.418 42.059 0.034 0.000 1.107 81 L HN 0.406 nan 8.230 nan 0.000 0.487 82 E N 2.806 123.057 120.200 0.085 0.000 2.336 82 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 82 E C -1.910 174.718 176.600 0.047 0.000 0.906 82 E CA -1.760 54.671 56.400 0.052 0.000 0.781 82 E CB 1.699 31.425 29.700 0.043 0.000 1.261 82 E HN 0.299 nan 8.360 nan 0.000 0.436 83 P HA -0.263 nan 4.420 nan 0.000 0.216 83 P C 0.991 178.305 177.300 0.023 0.000 1.150 83 P CA 1.472 64.587 63.100 0.025 0.000 0.843 83 P CB 0.115 31.824 31.700 0.016 0.000 0.787 84 E N -0.661 119.546 120.200 0.013 0.000 2.409 84 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 84 E C 0.857 177.444 176.600 -0.022 0.000 1.024 84 E CA 0.816 57.208 56.400 -0.013 0.000 0.861 84 E CB -0.757 28.925 29.700 -0.030 0.000 0.788 84 E HN 0.225 nan 8.360 nan 0.000 0.521 85 D N 1.210 121.636 120.400 0.043 0.000 2.363 85 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 85 D C -0.068 176.343 176.300 0.184 0.000 1.020 85 D CA 0.497 54.575 54.000 0.129 0.000 0.892 85 D CB 0.042 40.988 40.800 0.243 0.000 0.900 85 D HN 0.086 nan 8.370 nan 0.000 0.531 86 T N 1.503 116.120 114.554 0.105 0.000 2.829 86 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 86 T C 0.243 175.002 174.700 0.098 0.000 0.970 86 T CA 0.101 62.269 62.100 0.114 0.000 1.168 86 T CB 0.721 69.625 68.868 0.060 0.000 0.911 86 T HN 0.169 nan 8.240 nan 0.000 0.535 87 A N 3.186 126.103 122.820 0.162 0.000 2.522 87 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 87 A C -1.114 176.563 177.584 0.154 0.000 1.039 87 A CA -0.838 51.233 52.037 0.056 0.000 0.643 87 A CB 0.737 19.633 19.000 -0.174 0.000 1.310 87 A HN 0.547 nan 8.150 nan 0.000 0.436 88 V N 1.345 121.322 119.914 0.104 0.000 2.432 88 V HA 0.412 4.532 4.120 -0.000 0.000 0.271 88 V C -0.925 175.301 176.094 0.220 0.000 1.046 88 V CA 0.093 62.521 62.300 0.213 0.000 0.945 88 V CB 0.243 32.176 31.823 0.184 0.000 0.992 88 V HN 0.636 nan 8.190 nan 0.000 0.471 89 Y N 5.455 125.915 120.300 0.267 0.000 2.342 89 Y HA 0.667 5.217 4.550 -0.000 0.000 0.334 89 Y C -0.046 176.153 175.900 0.498 0.000 1.067 89 Y CA -0.726 57.564 58.100 0.317 0.000 1.128 89 Y CB 1.516 40.105 38.460 0.215 0.000 1.200 89 Y HN 0.700 nan 8.280 nan 0.000 0.464 90 Y N 0.028 120.624 120.300 0.493 0.000 2.534 90 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 90 Y C -0.637 175.329 175.900 0.111 0.000 1.031 90 Y CA -2.313 55.975 58.100 0.313 0.000 1.022 90 Y CB 0.231 38.794 38.460 0.172 0.000 1.292 90 Y HN 0.720 nan 8.280 nan 0.000 0.459 91 c N 1.581 120.058 118.600 -0.205 0.000 2.466 91 c HA 0.797 5.367 4.570 -0.000 0.000 0.379 91 c C -0.630 173.417 174.090 -0.071 0.000 1.251 91 c CA -0.729 55.178 56.329 -0.704 0.000 2.263 91 c CB -0.142 41.768 42.510 -1.001 0.000 2.511 91 c HN 0.965 nan 8.230 nan 0.000 0.573 92 Y N 0.827 120.998 120.300 -0.215 0.000 2.513 92 Y HA 0.632 5.182 4.550 -0.000 0.000 0.340 92 Y C -0.326 175.539 175.900 -0.058 0.000 1.055 92 Y CA -0.061 58.035 58.100 -0.007 0.000 1.020 92 Y CB 1.921 40.476 38.460 0.159 0.000 1.301 92 Y HN 1.064 nan 8.280 nan 0.000 0.453 93 T N 5.121 119.297 114.554 -0.629 0.000 2.900 93 T HA 0.519 4.869 4.350 -0.000 0.000 0.303 93 T C -1.809 172.431 174.700 -0.768 0.000 1.142 93 T CA -0.517 61.245 62.100 -0.564 0.000 1.007 93 T CB 0.900 69.529 68.868 -0.400 0.000 1.156 93 T HN 0.909 nan 8.240 nan 0.000 0.490 94 H N 0.704 119.488 119.070 -0.476 0.000 2.946 94 H HA 0.663 5.219 4.556 -0.000 0.000 0.365 94 H C -1.939 173.105 175.328 -0.472 0.000 1.197 94 H CA -0.951 54.865 56.048 -0.388 0.000 1.131 94 H CB 1.491 31.164 29.762 -0.148 0.000 1.849 94 H HN 0.547 nan 8.280 nan 0.000 0.555 95 Y N 0.731 121.168 120.300 0.229 0.000 2.442 95 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 95 Y C -1.202 174.790 175.900 0.153 0.000 0.976 95 Y CA -0.953 57.240 58.100 0.156 0.000 1.040 95 Y CB 2.468 40.963 38.460 0.058 0.000 1.228 95 Y HN 0.615 nan 8.280 nan 0.000 0.451 96 F N 4.385 124.409 119.950 0.124 0.000 2.596 96 F HA 0.771 5.298 4.527 -0.000 0.000 0.311 96 F C -1.185 174.611 175.800 -0.006 0.000 1.116 96 F CA -0.701 57.309 58.000 0.016 0.000 0.957 96 F CB 1.475 40.440 39.000 -0.057 0.000 1.250 96 F HN 0.615 nan 8.300 nan 0.000 0.444 97 R N 2.560 122.549 120.500 -0.852 0.000 2.734 97 R HA 0.833 5.173 4.340 -0.000 0.000 0.271 97 R C -1.931 173.764 176.300 -1.008 0.000 1.021 97 R CA -0.859 54.820 56.100 -0.702 0.000 0.893 97 R CB 1.767 31.773 30.300 -0.490 0.000 1.244 97 R HN 0.694 nan 8.270 nan 0.000 0.464 98 S N 0.129 115.461 115.700 -0.613 0.000 2.569 98 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 98 S C -1.219 173.154 174.600 -0.377 0.000 1.111 98 S CA -0.785 57.189 58.200 -0.378 0.000 0.887 98 S CB 1.368 64.594 63.200 0.042 0.000 1.095 98 S HN 0.590 nan 8.310 nan 0.000 0.476 99 Y N 0.215 120.546 120.300 0.051 0.000 2.512 99 Y HA 0.710 5.260 4.550 -0.000 0.000 0.348 99 Y C -0.900 175.096 175.900 0.160 0.000 0.990 99 Y CA -0.987 57.064 58.100 -0.080 0.000 1.033 99 Y CB 1.959 40.348 38.460 -0.119 0.000 1.259 99 Y HN 0.989 nan 8.280 nan 0.000 0.461 100 W N 0.546 121.950 121.300 0.173 0.000 3.107 100 W HA 0.849 5.509 4.660 -0.000 0.000 0.331 100 W C -0.667 175.890 176.519 0.063 0.000 1.204 100 W CA -1.642 55.758 57.345 0.092 0.000 1.184 100 W CB 0.486 29.985 29.460 0.066 0.000 1.421 100 W HN 0.704 nan 8.180 nan 0.000 0.544 101 G N 0.882 109.832 108.800 0.250 0.000 2.580 101 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 101 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 101 G C -0.794 174.211 174.900 0.176 0.000 1.212 101 G CA -0.916 44.257 45.100 0.121 0.000 0.939 101 G HN 0.621 nan 8.290 nan 0.000 0.513 102 Q N -0.708 119.150 119.800 0.095 0.000 2.364 102 Q HA 0.433 4.773 4.340 -0.000 0.000 0.267 102 Q C 0.841 176.904 176.000 0.106 0.000 0.999 102 Q CA 0.375 56.240 55.803 0.103 0.000 0.886 102 Q CB 0.777 29.547 28.738 0.053 0.000 1.243 102 Q HN 0.629 nan 8.270 nan 0.000 0.415 103 G N 0.461 109.325 108.800 0.107 0.000 2.606 103 G HA2 0.378 4.338 3.960 -0.000 0.000 0.252 103 G HA3 0.378 4.338 3.960 -0.000 0.000 0.252 103 G C -0.687 174.243 174.900 0.052 0.000 1.206 103 G CA -0.340 44.807 45.100 0.078 0.000 0.861 103 G HN 0.522 nan 8.290 nan 0.000 0.561 104 T N -1.233 113.344 114.554 0.039 0.000 2.824 104 T HA 0.447 4.797 4.350 -0.000 0.000 0.282 104 T C -0.244 174.469 174.700 0.022 0.000 0.993 104 T CA -0.650 61.466 62.100 0.028 0.000 0.967 104 T CB 1.740 70.622 68.868 0.024 0.000 0.960 104 T HN 0.532 nan 8.240 nan 0.000 0.441 105 Q N 3.384 123.196 119.800 0.019 0.000 2.286 105 Q HA 0.443 4.783 4.340 -0.000 0.000 0.267 105 Q C -1.173 174.834 176.000 0.012 0.000 1.028 105 Q CA -0.098 55.713 55.803 0.014 0.000 0.901 105 Q CB 0.478 29.223 28.738 0.013 0.000 1.183 105 Q HN 0.601 nan 8.270 nan 0.000 0.392 106 V N 4.983 124.903 119.914 0.010 0.000 2.357 106 V HA 0.447 4.566 4.120 -0.000 0.000 0.284 106 V C -0.358 175.739 176.094 0.006 0.000 1.018 106 V CA -0.655 61.650 62.300 0.008 0.000 0.841 106 V CB 1.700 33.527 31.823 0.007 0.000 0.991 106 V HN 0.869 nan 8.190 nan 0.000 0.437 107 T N 4.595 119.152 114.554 0.005 0.000 2.797 107 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 107 T C -0.376 174.326 174.700 0.003 0.000 0.991 107 T CA -0.389 61.714 62.100 0.004 0.000 0.979 107 T CB 1.694 70.564 68.868 0.004 0.000 0.943 107 T HN 0.327 nan 8.240 nan 0.000 0.444 108 V N 3.716 123.631 119.914 0.003 0.000 2.378 108 V HA 0.534 4.654 4.120 -0.000 0.000 0.288 108 V C 0.214 176.309 176.094 0.002 0.000 1.016 108 V CA -0.918 61.383 62.300 0.002 0.000 0.840 108 V CB 1.498 33.322 31.823 0.002 0.000 0.994 108 V HN 1.012 nan 8.190 nan 0.000 0.431 109 S N 3.768 119.469 115.700 0.002 0.000 2.429 109 S HA 0.896 5.366 4.470 -0.000 0.000 0.302 109 S C -0.300 174.301 174.600 0.001 0.000 1.115 109 S CA -0.235 57.966 58.200 0.002 0.000 1.095 109 S CB 1.212 64.413 63.200 0.002 0.000 0.987 109 S HN 0.884 nan 8.310 nan 0.000 0.474 110 S N 0.000 115.701 115.700 0.001 0.000 2.498 110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 110 S CA 0.000 58.200 58.200 0.001 0.000 1.107 110 S CB 0.000 63.201 63.200 0.001 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517