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 3h8y_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTGIALGMIE TRGLVPAIEA ADAMTKAAEV RLVGRQFVGG GYVTVLVRGE DATA SEQUENCE TGAVNAAVRA GADACERVGD GLVAAHIIAR VHSEVENILP KAPEA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.090 176.094 -0.006 0.000 1.182 4 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 4 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 5 T N 0.215 114.765 114.554 -0.006 0.000 3.996 5 T HA -0.055 4.295 4.350 -0.000 0.000 0.348 5 T C 0.813 175.509 174.700 -0.008 0.000 0.757 5 T CA 1.539 63.635 62.100 -0.007 0.000 1.898 5 T CB -3.028 65.836 68.868 -0.006 0.000 1.861 5 T HN 2.303 nan 8.240 nan 0.000 0.821 6 G N 0.400 109.195 108.800 -0.009 0.000 2.580 6 G HA2 0.661 4.620 3.960 -0.000 0.000 0.278 6 G HA3 0.661 4.620 3.960 -0.000 0.000 0.278 6 G C 0.969 175.862 174.900 -0.010 0.000 1.212 6 G CA -0.635 44.460 45.100 -0.010 0.000 0.939 6 G HN 1.338 nan 8.290 nan 0.000 0.513 7 I N -2.805 117.759 120.570 -0.011 0.000 4.225 7 I HA 0.588 4.758 4.170 -0.000 0.000 0.327 7 I C 1.112 177.220 176.117 -0.015 0.000 1.422 7 I CA -0.413 60.880 61.300 -0.011 0.000 1.150 7 I CB 0.445 38.440 38.000 -0.008 0.000 1.192 7 I HN 0.445 nan 8.210 nan 0.000 0.440 8 A N 1.759 124.568 122.820 -0.019 0.000 2.433 8 A HA 0.498 4.818 4.320 -0.000 0.000 0.250 8 A C -0.569 176.996 177.584 -0.032 0.000 1.113 8 A CA 0.123 52.143 52.037 -0.028 0.000 0.794 8 A CB 0.385 19.366 19.000 -0.032 0.000 1.067 8 A HN 0.471 nan 8.150 nan 0.000 0.510 9 L N -0.065 121.130 121.223 -0.047 0.000 2.409 9 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 9 L C 0.178 177.010 176.870 -0.063 0.000 0.980 9 L CA 0.226 55.038 54.840 -0.046 0.000 0.826 9 L CB 1.670 43.706 42.059 -0.039 0.000 1.268 9 L HN 0.814 nan 8.230 nan 0.000 0.407 10 G N 5.162 113.935 108.800 -0.045 0.000 2.379 10 G HA2 0.677 4.637 3.960 -0.000 0.000 0.327 10 G HA3 0.677 4.637 3.960 -0.000 0.000 0.327 10 G C -1.061 173.823 174.900 -0.026 0.000 1.145 10 G CA -0.548 44.527 45.100 -0.042 0.000 0.905 10 G HN 0.537 nan 8.290 nan 0.000 0.466 11 M N 1.870 121.462 119.600 -0.013 0.000 2.324 11 M HA 0.440 4.920 4.480 -0.000 0.000 0.288 11 M C -1.262 175.051 176.300 0.021 0.000 1.097 11 M CA -0.368 54.937 55.300 0.007 0.000 0.928 11 M CB 2.898 35.516 32.600 0.030 0.000 1.648 11 M HN 0.277 nan 8.290 nan 0.000 0.460 12 I N 1.638 122.212 120.570 0.008 0.000 2.533 12 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 12 I C -0.731 175.390 176.117 0.005 0.000 1.056 12 I CA -0.451 60.856 61.300 0.012 0.000 1.057 12 I CB 2.443 40.447 38.000 0.006 0.000 1.240 12 I HN 0.669 nan 8.210 nan 0.000 0.423 13 E N 4.306 124.512 120.200 0.010 0.000 2.183 13 E HA 0.652 5.002 4.350 -0.000 0.000 0.271 13 E C -0.963 175.667 176.600 0.050 0.000 0.919 13 E CA -0.451 55.958 56.400 0.015 0.000 0.781 13 E CB 1.652 31.337 29.700 -0.025 0.000 1.140 13 E HN 0.671 nan 8.360 nan 0.000 0.402 14 T N 0.938 115.542 114.554 0.083 0.000 2.864 14 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 14 T C -0.433 174.350 174.700 0.138 0.000 1.082 14 T CA -1.137 61.016 62.100 0.088 0.000 1.009 14 T CB 1.188 70.084 68.868 0.046 0.000 1.234 14 T HN 0.428 nan 8.240 nan 0.000 0.526 15 R N 0.543 121.095 120.500 0.086 0.000 2.352 15 R HA 0.663 5.003 4.340 -0.000 0.000 0.304 15 R C -0.028 176.285 176.300 0.022 0.000 1.104 15 R CA -0.610 55.513 56.100 0.039 0.000 0.991 15 R CB 1.111 31.419 30.300 0.012 0.000 1.140 15 R HN 1.296 nan 8.270 nan 0.000 0.540 16 G N 1.013 109.831 108.800 0.030 0.000 2.465 16 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.681 16 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.681 16 G C -0.402 174.528 174.900 0.049 0.000 1.340 16 G CA -0.904 44.218 45.100 0.038 0.000 0.884 16 G HN 0.414 nan 8.290 nan 0.000 0.650 17 L N 1.566 122.831 121.223 0.070 0.000 2.179 17 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 17 L C 2.866 179.756 176.870 0.034 0.000 1.096 17 L CA 2.232 57.108 54.840 0.060 0.000 0.779 17 L CB -0.213 41.927 42.059 0.135 0.000 0.922 17 L HN 0.669 nan 8.230 nan 0.000 0.443 18 V N 0.623 120.559 119.914 0.036 0.000 2.295 18 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 18 V C -0.198 175.906 176.094 0.016 0.000 1.049 18 V CA 2.042 64.356 62.300 0.025 0.000 1.024 18 V CB -1.841 29.996 31.823 0.023 0.000 0.648 18 V HN 0.368 nan 8.190 nan 0.000 0.447 19 P HA -0.104 nan 4.420 nan 0.000 0.217 19 P C 1.705 179.009 177.300 0.007 0.000 1.150 19 P CA 1.852 64.960 63.100 0.013 0.000 0.832 19 P CB -0.140 31.571 31.700 0.019 0.000 0.787 20 A N -0.324 122.498 122.820 0.002 0.000 1.883 20 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 20 A C 2.220 179.794 177.584 -0.017 0.000 1.186 20 A CA 1.558 53.585 52.037 -0.016 0.000 0.624 20 A CB -1.651 17.324 19.000 -0.041 0.000 0.822 20 A HN 0.122 nan 8.150 nan 0.000 0.444 21 I N -0.729 119.835 120.570 -0.009 0.000 2.493 21 I HA -0.197 3.972 4.170 -0.000 0.000 0.254 21 I C 2.502 178.617 176.117 -0.003 0.000 1.160 21 I CA 1.578 62.874 61.300 -0.007 0.000 1.445 21 I CB -0.159 37.843 38.000 0.004 0.000 1.086 21 I HN 0.454 nan 8.210 nan 0.000 0.433 22 E N 1.546 121.746 120.200 0.001 0.000 2.046 22 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 22 E C 2.092 178.691 176.600 -0.001 0.000 0.982 22 E CA 1.583 57.984 56.400 0.002 0.000 0.800 22 E CB -0.208 29.495 29.700 0.004 0.000 0.756 22 E HN 0.347 nan 8.360 nan 0.000 0.449 23 A N 1.660 124.479 122.820 -0.001 0.000 1.848 23 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 23 A C 2.575 180.154 177.584 -0.007 0.000 1.220 23 A CA 3.252 55.287 52.037 -0.003 0.000 0.645 23 A CB -1.718 17.280 19.000 -0.003 0.000 0.842 23 A HN 0.505 nan 8.150 nan 0.000 0.451 24 A N -0.408 122.404 122.820 -0.013 0.000 1.944 24 A HA -0.398 3.922 4.320 -0.000 0.000 0.222 24 A C 1.829 179.407 177.584 -0.010 0.000 1.237 24 A CA 3.078 55.106 52.037 -0.016 0.000 0.668 24 A CB -1.208 17.779 19.000 -0.022 0.000 0.830 24 A HN 0.765 nan 8.150 nan 0.000 0.471 25 D N -1.512 118.884 120.400 -0.007 0.000 2.162 25 D HA 0.174 4.814 4.640 -0.000 0.000 0.203 25 D C 1.997 178.296 176.300 -0.003 0.000 0.967 25 D CA 1.341 55.339 54.000 -0.004 0.000 0.840 25 D CB -0.209 40.590 40.800 -0.001 0.000 0.972 25 D HN 0.381 nan 8.370 nan 0.000 0.482 26 A N 0.156 122.975 122.820 -0.002 0.000 1.898 26 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 26 A C 2.280 179.862 177.584 -0.003 0.000 1.181 26 A CA 1.170 53.206 52.037 -0.002 0.000 0.620 26 A CB -0.682 18.317 19.000 -0.000 0.000 0.819 26 A HN 0.303 nan 8.150 nan 0.000 0.442 27 M N 0.007 119.604 119.600 -0.005 0.000 2.088 27 M HA -0.216 4.264 4.480 -0.000 0.000 0.256 27 M C 2.448 178.744 176.300 -0.007 0.000 1.071 27 M CA 2.540 57.837 55.300 -0.006 0.000 1.097 27 M CB -0.623 31.972 32.600 -0.009 0.000 1.315 27 M HN 0.713 nan 8.290 nan 0.000 0.406 28 T N -2.488 112.062 114.554 -0.007 0.000 2.951 28 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 28 T C 1.601 176.299 174.700 -0.005 0.000 1.073 28 T CA 0.991 63.087 62.100 -0.006 0.000 1.134 28 T CB -0.266 68.598 68.868 -0.006 0.000 0.884 28 T HN 0.331 nan 8.240 nan 0.000 0.479 29 K N 0.843 121.241 120.400 -0.004 0.000 2.365 29 K HA 0.337 4.657 4.320 -0.000 0.000 0.199 29 K C 2.443 179.041 176.600 -0.003 0.000 1.045 29 K CA 0.691 56.976 56.287 -0.003 0.000 0.962 29 K CB -0.188 32.311 32.500 -0.002 0.000 0.759 29 K HN 0.479 nan 8.250 nan 0.000 0.469 30 A N 1.236 124.054 122.820 -0.004 0.000 1.831 30 A HA 0.276 4.596 4.320 -0.000 0.000 0.213 30 A C 1.169 178.751 177.584 -0.005 0.000 1.223 30 A CA 1.209 53.244 52.037 -0.004 0.000 0.604 30 A CB -0.309 18.689 19.000 -0.004 0.000 0.878 30 A HN 0.278 nan 8.150 nan 0.000 0.450 31 A N -1.159 121.657 122.820 -0.006 0.000 2.464 31 A HA 0.613 4.933 4.320 -0.000 0.000 0.268 31 A C -0.370 177.211 177.584 -0.007 0.000 1.244 31 A CA -0.361 51.672 52.037 -0.006 0.000 0.871 31 A CB 0.418 19.413 19.000 -0.008 0.000 1.400 31 A HN 0.312 nan 8.150 nan 0.000 0.455 32 E N 0.683 120.879 120.200 -0.007 0.000 1.861 32 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 32 E C -0.624 175.971 176.600 -0.008 0.000 1.137 32 E CA -0.293 56.103 56.400 -0.007 0.000 0.944 32 E CB -0.003 29.693 29.700 -0.006 0.000 1.092 32 E HN 0.570 nan 8.360 nan 0.000 0.420 33 V N 1.194 121.102 119.914 -0.009 0.000 3.019 33 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 33 V C -0.305 175.783 176.094 -0.009 0.000 1.094 33 V CA -1.201 61.093 62.300 -0.011 0.000 1.000 33 V CB 1.904 33.720 31.823 -0.012 0.000 1.060 33 V HN 0.458 nan 8.190 nan 0.000 0.443 34 R N 1.846 122.340 120.500 -0.010 0.000 2.295 34 R HA 0.546 4.886 4.340 -0.000 0.000 0.324 34 R C -0.937 175.357 176.300 -0.011 0.000 0.968 34 R CA -0.858 55.237 56.100 -0.009 0.000 0.837 34 R CB 1.400 31.695 30.300 -0.008 0.000 1.133 34 R HN 0.886 nan 8.270 nan 0.000 0.450 35 L N 6.681 127.897 121.223 -0.011 0.000 2.600 35 L HA 0.013 4.353 4.340 -0.000 0.000 0.278 35 L C 0.886 177.749 176.870 -0.013 0.000 1.139 35 L CA 0.287 55.118 54.840 -0.014 0.000 0.933 35 L CB 1.088 43.138 42.059 -0.014 0.000 1.266 35 L HN 0.653 nan 8.230 nan 0.000 0.471 36 V N 1.831 121.737 119.914 -0.014 0.000 3.590 36 V HA 0.626 4.746 4.120 -0.000 0.000 0.265 36 V C 0.748 176.834 176.094 -0.013 0.000 1.239 36 V CA 0.571 62.865 62.300 -0.011 0.000 1.117 36 V CB -0.459 31.358 31.823 -0.010 0.000 0.818 36 V HN 0.785 nan 8.190 nan 0.000 0.451 37 G N 0.201 108.988 108.800 -0.022 0.000 2.702 37 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 37 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 37 G C -1.776 173.090 174.900 -0.056 0.000 1.463 37 G CA -0.808 44.274 45.100 -0.030 0.000 0.890 37 G HN 0.239 nan 8.290 nan 0.000 0.534 38 R N 1.688 122.138 120.500 -0.083 0.000 2.473 38 R HA 0.433 4.773 4.340 -0.000 0.000 0.303 38 R C -1.334 174.823 176.300 -0.238 0.000 1.002 38 R CA -0.443 55.558 56.100 -0.165 0.000 0.884 38 R CB 1.695 31.886 30.300 -0.182 0.000 1.173 38 R HN 0.640 nan 8.270 nan 0.000 0.464 39 Q N 3.615 123.275 119.800 -0.233 0.000 2.348 39 Q HA 0.404 4.744 4.340 -0.000 0.000 0.271 39 Q C -1.206 174.634 176.000 -0.268 0.000 1.067 39 Q CA -0.757 54.932 55.803 -0.189 0.000 0.839 39 Q CB 1.885 30.603 28.738 -0.033 0.000 1.354 39 Q HN 0.481 nan 8.270 nan 0.000 0.447 40 F N 1.355 121.327 119.950 0.036 0.000 2.388 40 F HA 0.202 4.731 4.527 0.002 0.000 0.358 40 F C 0.960 176.793 175.800 0.054 0.000 1.122 40 F CA -0.488 57.538 58.000 0.043 0.000 1.056 40 F CB 1.232 40.249 39.000 0.029 0.000 1.155 40 F HN 0.308 nan 8.300 nan 0.000 0.461 41 V N 2.585 122.634 119.914 0.225 0.000 3.649 41 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 41 V C 1.056 177.257 176.094 0.179 0.000 1.281 41 V CA 0.264 62.676 62.300 0.186 0.000 1.143 41 V CB -1.072 30.853 31.823 0.170 0.000 0.892 41 V HN 1.069 nan 8.190 nan 0.000 0.441 42 G N 0.221 109.123 108.800 0.171 0.000 2.757 42 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 42 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 42 G C 0.769 175.720 174.900 0.085 0.000 1.452 42 G CA -0.361 44.804 45.100 0.108 0.000 0.922 42 G HN 1.576 nan 8.290 nan 0.000 0.588 43 G N -0.829 107.974 108.800 0.004 0.000 2.205 43 G HA2 0.313 4.273 3.960 -0.000 0.000 0.261 43 G HA3 0.313 4.273 3.960 -0.000 0.000 0.261 43 G C 1.647 176.400 174.900 -0.245 0.000 0.980 43 G CA 1.217 46.263 45.100 -0.091 0.000 0.632 43 G HN 3.181 nan 8.290 nan 0.000 0.533 44 G N -1.908 106.792 108.800 -0.166 0.000 2.352 44 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.204 44 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.204 44 G C 0.444 175.279 174.900 -0.109 0.000 1.004 44 G CA 0.233 45.243 45.100 -0.151 0.000 0.648 44 G HN 1.239 nan 8.290 nan 0.000 0.491 45 Y N 0.938 121.265 120.300 0.045 0.000 2.597 45 Y HA 0.420 4.969 4.550 -0.001 0.000 0.336 45 Y C 0.825 176.745 175.900 0.033 0.000 1.216 45 Y CA -0.122 57.996 58.100 0.030 0.000 1.463 45 Y CB 0.975 39.446 38.460 0.020 0.000 1.303 45 Y HN 0.101 nan 8.280 nan 0.000 0.576 46 V N 2.154 122.164 119.914 0.160 0.000 2.789 46 V HA 0.450 4.570 4.120 -0.000 0.000 0.311 46 V C -0.318 175.773 176.094 -0.004 0.000 1.073 46 V CA -0.967 61.343 62.300 0.017 0.000 0.921 46 V CB 2.222 34.000 31.823 -0.075 0.000 1.009 46 V HN 0.829 nan 8.190 nan 0.000 0.426 47 T N 2.973 117.493 114.554 -0.056 0.000 2.918 47 T HA 0.717 5.067 4.350 -0.000 0.000 0.286 47 T C -0.639 174.013 174.700 -0.081 0.000 1.026 47 T CA -0.556 61.516 62.100 -0.047 0.000 1.031 47 T CB 2.040 70.888 68.868 -0.034 0.000 1.046 47 T HN 0.798 nan 8.240 nan 0.000 0.479 48 V N 2.634 122.516 119.914 -0.054 0.000 2.735 48 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 48 V C -2.205 173.869 176.094 -0.034 0.000 1.061 48 V CA -0.945 61.322 62.300 -0.055 0.000 0.913 48 V CB 1.452 33.245 31.823 -0.050 0.000 1.005 48 V HN 0.633 nan 8.190 nan 0.000 0.428 49 L N 6.674 127.877 121.223 -0.033 0.000 2.470 49 L HA 0.850 5.189 4.340 -0.000 0.000 0.268 49 L C -0.354 176.503 176.870 -0.021 0.000 0.964 49 L CA -0.487 54.339 54.840 -0.023 0.000 0.839 49 L CB 1.800 43.847 42.059 -0.021 0.000 1.276 49 L HN 0.891 nan 8.230 nan 0.000 0.403 50 V N 0.319 120.221 119.914 -0.020 0.000 2.925 50 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 50 V C -0.676 175.407 176.094 -0.018 0.000 1.104 50 V CA -0.759 61.530 62.300 -0.018 0.000 0.954 50 V CB 2.462 34.275 31.823 -0.017 0.000 1.022 50 V HN 0.702 nan 8.190 nan 0.000 0.427 51 R N 2.000 122.490 120.500 -0.016 0.000 2.803 51 R HA 0.962 5.302 4.340 -0.000 0.000 0.276 51 R C 0.077 176.369 176.300 -0.014 0.000 0.978 51 R CA -0.088 56.003 56.100 -0.016 0.000 0.939 51 R CB 1.920 32.212 30.300 -0.013 0.000 1.179 51 R HN 1.448 nan 8.270 nan 0.000 0.472 52 G N 0.307 109.098 108.800 -0.015 0.000 2.430 52 G HA2 0.211 4.170 3.960 -0.000 0.000 0.300 52 G HA3 0.211 4.170 3.960 -0.000 0.000 0.300 52 G C -1.157 173.734 174.900 -0.014 0.000 1.330 52 G CA -0.666 44.426 45.100 -0.014 0.000 0.813 52 G HN 0.264 nan 8.290 nan 0.000 0.487 53 E N -0.462 119.731 120.200 -0.013 0.000 2.416 53 E HA 0.264 4.614 4.350 -0.000 0.000 0.254 53 E C 1.299 177.890 176.600 -0.016 0.000 1.241 53 E CA 0.216 56.608 56.400 -0.013 0.000 0.969 53 E CB 0.526 30.220 29.700 -0.010 0.000 0.999 53 E HN 0.402 nan 8.360 nan 0.000 0.481 54 T N 0.304 114.848 114.554 -0.016 0.000 2.809 54 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 54 T C 1.699 176.387 174.700 -0.019 0.000 1.039 54 T CA 1.153 63.241 62.100 -0.020 0.000 1.141 54 T CB -0.411 68.446 68.868 -0.018 0.000 0.869 54 T HN 0.659 nan 8.240 nan 0.000 0.437 55 G N 1.502 110.294 108.800 -0.014 0.000 2.446 55 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.217 55 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.217 55 G C 1.858 176.751 174.900 -0.013 0.000 1.168 55 G CA 1.026 46.118 45.100 -0.012 0.000 0.771 55 G HN 0.576 nan 8.290 nan 0.000 0.551 56 A N -0.215 122.598 122.820 -0.013 0.000 1.933 56 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 56 A C 2.526 180.102 177.584 -0.015 0.000 1.175 56 A CA 1.931 53.960 52.037 -0.012 0.000 0.628 56 A CB -0.490 18.503 19.000 -0.011 0.000 0.814 56 A HN 0.308 nan 8.150 nan 0.000 0.444 57 V N 0.477 120.380 119.914 -0.019 0.000 2.951 57 V HA -0.114 4.006 4.120 -0.000 0.000 0.255 57 V C 2.068 178.146 176.094 -0.026 0.000 1.088 57 V CA 1.411 63.697 62.300 -0.024 0.000 1.109 57 V CB -0.766 31.039 31.823 -0.030 0.000 0.724 57 V HN 0.511 nan 8.190 nan 0.000 0.471 58 N N 1.015 119.701 118.700 -0.024 0.000 2.142 58 N HA -0.088 4.651 4.740 -0.000 0.000 0.186 58 N C 1.929 177.430 175.510 -0.015 0.000 1.023 58 N CA 1.666 54.702 53.050 -0.022 0.000 0.852 58 N CB -0.261 38.215 38.487 -0.019 0.000 0.998 58 N HN 0.474 nan 8.380 nan 0.000 0.424 59 A N 1.135 123.948 122.820 -0.012 0.000 1.855 59 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 59 A C 2.383 179.962 177.584 -0.008 0.000 1.191 59 A CA 1.876 53.907 52.037 -0.008 0.000 0.613 59 A CB -1.074 17.921 19.000 -0.007 0.000 0.829 59 A HN 0.281 nan 8.150 nan 0.000 0.442 60 A N -0.432 122.382 122.820 -0.010 0.000 1.909 60 A HA -0.212 4.107 4.320 -0.000 0.000 0.221 60 A C 2.263 179.842 177.584 -0.007 0.000 1.223 60 A CA 2.559 54.590 52.037 -0.009 0.000 0.658 60 A CB -1.280 17.713 19.000 -0.012 0.000 0.831 60 A HN 0.550 nan 8.150 nan 0.000 0.462 61 V N -0.620 119.288 119.914 -0.009 0.000 2.358 61 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 61 V C 2.598 178.692 176.094 0.001 0.000 1.047 61 V CA 2.178 64.475 62.300 -0.005 0.000 1.035 61 V CB -0.828 30.990 31.823 -0.008 0.000 0.658 61 V HN 0.534 nan 8.190 nan 0.000 0.452 62 R N 0.184 120.684 120.500 -0.001 0.000 2.094 62 R HA -0.214 4.125 4.340 -0.000 0.000 0.239 62 R C 2.430 178.731 176.300 0.002 0.000 1.137 62 R CA 1.832 57.933 56.100 0.002 0.000 0.943 62 R CB -0.658 29.642 30.300 0.000 0.000 0.850 62 R HN 0.544 nan 8.270 nan 0.000 0.433 63 A N 0.251 123.071 122.820 0.000 0.000 1.898 63 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 63 A C 2.373 179.958 177.584 0.001 0.000 1.181 63 A CA 1.699 53.736 52.037 0.000 0.000 0.620 63 A CB -1.080 17.920 19.000 -0.001 0.000 0.819 63 A HN 0.501 nan 8.150 nan 0.000 0.442 64 G N -0.428 108.373 108.800 0.000 0.000 2.418 64 G HA2 0.022 3.982 3.960 -0.000 0.000 0.217 64 G HA3 0.022 3.982 3.960 -0.000 0.000 0.217 64 G C 1.740 176.643 174.900 0.004 0.000 1.158 64 G CA 1.558 46.659 45.100 0.001 0.000 0.771 64 G HN 0.764 nan 8.290 nan 0.000 0.545 65 A N 1.247 124.071 122.820 0.006 0.000 1.842 65 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 65 A C 2.000 179.589 177.584 0.009 0.000 1.206 65 A CA 2.164 54.206 52.037 0.010 0.000 0.630 65 A CB -0.907 18.100 19.000 0.011 0.000 0.839 65 A HN 0.342 nan 8.150 nan 0.000 0.447 66 D N -1.077 119.328 120.400 0.007 0.000 2.371 66 D HA 0.291 4.931 4.640 -0.000 0.000 0.234 66 D C 1.426 177.729 176.300 0.006 0.000 1.049 66 D CA 0.766 54.770 54.000 0.007 0.000 0.907 66 D CB -0.044 40.760 40.800 0.006 0.000 0.891 66 D HN 0.363 nan 8.370 nan 0.000 0.531 67 A N -0.784 122.040 122.820 0.006 0.000 1.997 67 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 67 A C 2.158 179.746 177.584 0.006 0.000 1.178 67 A CA 0.732 52.772 52.037 0.005 0.000 0.698 67 A CB -0.301 18.701 19.000 0.004 0.000 0.842 67 A HN 0.564 nan 8.150 nan 0.000 0.458 68 C N -2.127 117.178 119.300 0.008 0.000 3.065 68 C HA 0.374 4.834 4.460 -0.000 0.000 0.285 68 C C 1.901 176.899 174.990 0.012 0.000 1.257 68 C CA 0.487 59.510 59.018 0.010 0.000 1.691 68 C CB -0.748 26.998 27.740 0.011 0.000 2.089 68 C HN 0.626 nan 8.230 nan 0.000 0.630 69 E N 1.412 121.619 120.200 0.012 0.000 2.339 69 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 69 E C 1.798 178.405 176.600 0.012 0.000 1.015 69 E CA 1.180 57.588 56.400 0.013 0.000 0.841 69 E CB 0.043 29.750 29.700 0.011 0.000 0.754 69 E HN 0.727 nan 8.360 nan 0.000 0.508 70 R N -0.861 119.645 120.500 0.010 0.000 2.549 70 R HA 0.210 4.550 4.340 -0.000 0.000 0.344 70 R C -0.674 175.631 176.300 0.009 0.000 0.979 70 R CA -0.302 55.803 56.100 0.009 0.000 1.140 70 R CB 1.530 31.835 30.300 0.008 0.000 1.377 70 R HN -0.087 nan 8.270 nan 0.000 0.541 71 V N 1.594 121.514 119.914 0.010 0.000 2.530 71 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 71 V C 1.280 177.381 176.094 0.012 0.000 1.048 71 V CA 0.839 63.145 62.300 0.010 0.000 0.997 71 V CB 0.861 32.691 31.823 0.011 0.000 0.987 71 V HN 0.667 nan 8.190 nan 0.000 0.477 72 G N 5.398 114.204 108.800 0.010 0.000 2.652 72 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.318 72 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.318 72 G C 0.531 175.436 174.900 0.010 0.000 1.295 72 G CA 0.697 45.803 45.100 0.010 0.000 0.999 72 G HN 0.677 nan 8.290 nan 0.000 0.548 73 D N 2.621 123.027 120.400 0.010 0.000 2.340 73 D HA 0.430 5.070 4.640 -0.000 0.000 0.220 73 D C 1.447 177.758 176.300 0.018 0.000 1.039 73 D CA 2.193 56.198 54.000 0.009 0.000 0.866 73 D CB 0.007 40.807 40.800 0.000 0.000 0.913 73 D HN 1.549 nan 8.370 nan 0.000 0.523 74 G N 0.213 109.026 108.800 0.021 0.000 2.582 74 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 74 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 74 G C -1.040 173.881 174.900 0.035 0.000 1.311 74 G CA -0.520 44.595 45.100 0.025 0.000 0.915 74 G HN 0.219 nan 8.290 nan 0.000 0.528 75 L N -0.209 121.034 121.223 0.033 0.000 2.325 75 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 75 L C 1.146 178.044 176.870 0.046 0.000 1.054 75 L CA 0.250 55.111 54.840 0.036 0.000 0.804 75 L CB 1.801 43.875 42.059 0.025 0.000 1.200 75 L HN 0.737 nan 8.230 nan 0.000 0.436 76 V N 3.285 123.231 119.914 0.052 0.000 2.735 76 V HA 0.586 4.706 4.120 -0.000 0.000 0.234 76 V C 0.640 176.740 176.094 0.011 0.000 1.121 76 V CA 0.819 63.151 62.300 0.053 0.000 1.160 76 V CB 0.147 32.024 31.823 0.090 0.000 0.908 76 V HN 0.892 nan 8.190 nan 0.000 0.495 77 A N -0.936 121.884 122.820 -0.001 0.000 2.504 77 A HA 0.969 5.289 4.320 -0.000 0.000 0.285 77 A C -1.206 176.389 177.584 0.018 0.000 1.261 77 A CA -0.100 51.932 52.037 -0.008 0.000 0.741 77 A CB 1.751 20.726 19.000 -0.042 0.000 1.327 77 A HN 1.123 nan 8.150 nan 0.000 0.441 78 A N 0.019 122.865 122.820 0.043 0.000 2.518 78 A HA 0.657 4.976 4.320 -0.000 0.000 0.295 78 A C -1.277 176.387 177.584 0.133 0.000 1.052 78 A CA -0.044 52.032 52.037 0.065 0.000 0.824 78 A CB 0.643 19.667 19.000 0.040 0.000 1.325 78 A HN 2.139 nan 8.150 nan 0.000 0.394 79 H N 0.609 119.669 119.070 -0.016 0.000 3.094 79 H HA 0.697 5.252 4.556 -0.001 0.000 0.346 79 H C -2.031 173.289 175.328 -0.015 0.000 1.238 79 H CA -0.494 55.544 56.048 -0.016 0.000 1.209 79 H CB 1.034 30.784 29.762 -0.021 0.000 1.911 79 H HN 0.619 nan 8.280 nan 0.000 0.540 80 I N 5.315 125.531 120.570 -0.590 0.000 2.447 80 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 80 I C -0.465 175.349 176.117 -0.506 0.000 1.023 80 I CA -0.505 60.554 61.300 -0.401 0.000 1.083 80 I CB 1.703 39.579 38.000 -0.206 0.000 1.245 80 I HN 0.452 nan 8.210 nan 0.000 0.434 81 I N 5.998 126.386 120.570 -0.303 0.000 2.347 81 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 81 I C 1.313 177.372 176.117 -0.096 0.000 1.058 81 I CA -0.222 60.975 61.300 -0.171 0.000 1.202 81 I CB 1.671 39.617 38.000 -0.089 0.000 1.386 81 I HN 0.749 nan 8.210 nan 0.000 0.475 82 A N 6.130 128.902 122.820 -0.081 0.000 2.076 82 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 82 A C 1.299 178.865 177.584 -0.030 0.000 1.160 82 A CA 1.300 53.307 52.037 -0.050 0.000 0.653 82 A CB -0.063 18.913 19.000 -0.040 0.000 0.801 82 A HN 0.755 nan 8.150 nan 0.000 0.455 83 R N -0.516 119.972 120.500 -0.021 0.000 2.867 83 R HA 0.381 4.721 4.340 -0.000 0.000 0.288 83 R C -0.704 175.607 176.300 0.018 0.000 1.360 83 R CA -0.141 55.959 56.100 -0.000 0.000 1.042 83 R CB 1.072 31.377 30.300 0.008 0.000 1.287 83 R HN 0.253 nan 8.270 nan 0.000 0.404 84 V N 0.059 119.987 119.914 0.023 0.000 3.385 84 V HA 0.399 4.518 4.120 -0.000 0.000 0.301 84 V C 0.091 176.249 176.094 0.107 0.000 1.082 84 V CA -0.280 62.052 62.300 0.053 0.000 1.085 84 V CB 1.006 32.852 31.823 0.039 0.000 1.152 84 V HN 0.752 nan 8.190 nan 0.000 0.465 85 H N 0.041 119.109 119.070 -0.005 0.000 2.479 85 H HA 0.308 4.864 4.556 -0.001 0.000 0.335 85 H C 1.329 176.656 175.328 -0.003 0.000 1.142 85 H CA -0.021 56.025 56.048 -0.003 0.000 1.234 85 H CB 2.245 32.006 29.762 -0.001 0.000 1.503 85 H HN 0.990 nan 8.280 nan 0.000 0.510 86 S N 2.469 118.022 115.700 -0.245 0.000 2.399 86 S HA -0.213 4.257 4.470 -0.000 0.000 0.231 86 S C 1.679 176.208 174.600 -0.119 0.000 1.022 86 S CA 1.324 59.421 58.200 -0.172 0.000 0.983 86 S CB -0.083 62.995 63.200 -0.204 0.000 0.803 86 S HN 0.677 nan 8.310 nan 0.000 0.480 87 E N 1.537 121.651 120.200 -0.144 0.000 2.097 87 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 87 E C 1.779 178.402 176.600 0.039 0.000 1.000 87 E CA 1.391 57.794 56.400 0.006 0.000 0.804 87 E CB -0.618 29.172 29.700 0.151 0.000 0.740 87 E HN 0.440 nan 8.360 nan 0.000 0.454 88 V N 1.219 121.174 119.914 0.069 0.000 3.041 88 V HA -0.114 4.006 4.120 -0.000 0.000 0.260 88 V C 1.578 177.687 176.094 0.025 0.000 1.105 88 V CA 1.499 63.830 62.300 0.052 0.000 1.125 88 V CB -0.491 31.372 31.823 0.066 0.000 0.730 88 V HN 0.285 nan 8.190 nan 0.000 0.479 89 E N 0.410 120.616 120.200 0.010 0.000 2.478 89 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 89 E C 1.215 177.815 176.600 0.000 0.000 1.046 89 E CA 0.267 56.667 56.400 0.001 0.000 0.870 89 E CB -0.174 29.521 29.700 -0.008 0.000 0.818 89 E HN 0.583 nan 8.360 nan 0.000 0.527 90 N N 1.211 119.912 118.700 0.002 0.000 2.515 90 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 90 N C 1.699 177.214 175.510 0.008 0.000 1.109 90 N CA 0.582 53.633 53.050 0.003 0.000 0.903 90 N CB 0.167 38.655 38.487 0.003 0.000 0.969 90 N HN 0.456 nan 8.380 nan 0.000 0.450 91 I N -3.460 117.116 120.570 0.011 0.000 4.227 91 I HA 0.243 4.413 4.170 -0.000 0.000 0.334 91 I C -0.390 175.733 176.117 0.010 0.000 1.341 91 I CA -0.080 61.227 61.300 0.012 0.000 1.123 91 I CB 0.239 38.248 38.000 0.014 0.000 1.097 91 I HN -0.218 nan 8.210 nan 0.000 0.399 92 L N 4.902 126.129 121.223 0.008 0.000 2.290 92 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 92 L C -1.958 174.914 176.870 0.003 0.000 1.078 92 L CA -1.678 53.164 54.840 0.004 0.000 0.815 92 L CB 0.568 42.629 42.059 0.003 0.000 1.162 92 L HN 0.030 nan 8.230 nan 0.000 0.435 93 P HA 0.166 nan 4.420 nan 0.000 0.274 93 P C -0.297 177.003 177.300 -0.000 0.000 1.246 93 P CA -0.493 62.609 63.100 0.003 0.000 0.795 93 P CB 1.333 33.035 31.700 0.002 0.000 1.006 94 K N -0.131 120.269 120.400 0.001 0.000 2.141 94 K HA 0.332 4.652 4.320 -0.000 0.000 0.202 94 K C 0.797 177.396 176.600 -0.001 0.000 1.045 94 K CA 0.781 57.067 56.287 -0.001 0.000 0.971 94 K CB -0.107 32.392 32.500 -0.000 0.000 0.795 94 K HN 0.633 nan 8.250 nan 0.000 0.459 95 A N 2.196 125.016 122.820 0.001 0.000 2.549 95 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 95 A C -2.721 174.865 177.584 0.003 0.000 1.061 95 A CA -1.324 50.713 52.037 0.001 0.000 0.690 95 A CB 1.493 20.494 19.000 0.002 0.000 1.287 95 A HN -0.108 nan 8.150 nan 0.000 0.402 96 P HA 0.246 nan 4.420 nan 0.000 0.273 96 P C -0.788 176.523 177.300 0.017 0.000 1.250 96 P CA -0.019 63.083 63.100 0.005 0.000 0.793 96 P CB 0.542 32.239 31.700 -0.005 0.000 1.011 97 E N 0.048 120.267 120.200 0.031 0.000 2.115 97 E HA 0.466 4.815 4.350 -0.000 0.000 0.282 97 E C 0.098 176.729 176.600 0.051 0.000 0.987 97 E CA -0.720 55.706 56.400 0.042 0.000 0.797 97 E CB 1.108 30.843 29.700 0.057 0.000 1.086 97 E HN 0.456 nan 8.360 nan 0.000 0.397 98 A N 0.000 122.843 122.820 0.039 0.000 2.254 98 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 98 A CA 0.000 52.060 52.037 0.039 0.000 0.836 98 A CB 0.000 19.016 19.000 0.026 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486