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 1cmc_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRQVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 E N -0.507 119.688 120.200 -0.008 0.000 2.816 2 E HA 0.305 4.656 4.350 0.001 0.000 0.260 2 E C -0.248 176.397 176.600 0.075 0.000 1.414 2 E CA -0.436 55.986 56.400 0.036 0.000 1.074 2 E CB 0.272 29.997 29.700 0.041 0.000 1.123 2 E HN 0.737 nan 8.360 nan 0.000 0.664 3 W N 1.636 122.893 121.300 -0.073 0.000 2.264 3 W HA 0.009 4.670 4.660 0.001 0.000 0.331 3 W C 1.373 177.845 176.519 -0.078 0.000 1.364 3 W CA 0.141 57.440 57.345 -0.076 0.000 1.253 3 W CB 0.705 30.131 29.460 -0.057 0.000 1.215 3 W HN 0.626 nan 8.180 nan 0.000 0.561 4 S N 3.607 118.956 115.700 -0.586 0.000 2.447 4 S HA 0.029 4.500 4.470 0.001 0.000 0.233 4 S C 1.671 175.682 174.600 -0.982 0.000 1.006 4 S CA 0.991 58.820 58.200 -0.619 0.000 0.957 4 S CB -0.528 62.435 63.200 -0.395 0.000 0.773 4 S HN 1.722 nan 8.310 nan 0.000 0.507 5 G N 0.841 108.454 108.800 -1.978 0.000 2.176 5 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 5 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 5 G C -0.193 173.871 174.900 -1.394 0.000 0.979 5 G CA 0.161 44.003 45.100 -2.097 0.000 0.641 5 G HN 0.632 nan 8.290 nan 0.000 0.530 6 E N 0.520 120.177 120.200 -0.905 0.000 1.852 6 E HA 0.297 4.648 4.350 0.001 0.000 0.276 6 E C -0.005 176.765 176.600 0.283 0.000 1.163 6 E CA -0.784 55.445 56.400 -0.286 0.000 1.117 6 E CB 0.150 29.840 29.700 -0.017 0.000 1.124 6 E HN 0.456 nan 8.360 nan 0.000 0.458 7 Y N 2.486 122.912 120.300 0.210 0.000 2.717 7 Y HA 0.007 4.557 4.550 0.001 0.000 0.330 7 Y C -0.221 175.982 175.900 0.505 0.000 1.217 7 Y CA 0.485 58.873 58.100 0.480 0.000 1.506 7 Y CB 0.289 38.878 38.460 0.214 0.000 1.268 7 Y HN 0.309 nan 8.280 nan 0.000 0.561 8 I N 5.365 125.693 120.570 -0.404 0.000 2.433 8 I HA 0.154 4.324 4.170 0.001 0.000 0.292 8 I C -0.205 175.498 176.117 -0.690 0.000 1.001 8 I CA -0.748 60.389 61.300 -0.273 0.000 1.119 8 I CB 1.772 39.726 38.000 -0.077 0.000 1.289 8 I HN 0.521 nan 8.210 nan 0.000 0.438 9 S N 6.663 122.202 115.700 -0.268 0.000 2.531 9 S HA 0.262 4.733 4.470 0.001 0.000 0.279 9 S C -1.679 172.724 174.600 -0.329 0.000 1.305 9 S CA -0.980 57.045 58.200 -0.292 0.000 1.058 9 S CB 0.745 63.896 63.200 -0.082 0.000 0.899 9 S HN 0.381 nan 8.310 nan 0.000 0.493 10 P HA 0.161 nan 4.420 nan 0.000 0.245 10 P C -1.091 176.045 177.300 -0.272 0.000 1.206 10 P CA 0.414 63.244 63.100 -0.451 0.000 0.781 10 P CB 0.065 31.365 31.700 -0.668 0.000 0.994 11 Y N -1.074 119.247 120.300 0.036 0.000 2.352 11 Y HA 0.621 5.171 4.550 0.001 0.000 0.339 11 Y C 1.553 177.591 175.900 0.230 0.000 0.992 11 Y CA -1.767 56.403 58.100 0.116 0.000 1.100 11 Y CB 0.400 38.919 38.460 0.097 0.000 1.192 11 Y HN -0.219 nan 8.280 nan 0.000 0.458 12 A N 1.623 124.650 122.820 0.345 0.000 1.929 12 A HA -0.004 4.317 4.320 0.001 0.000 0.216 12 A C 0.571 178.287 177.584 0.220 0.000 1.176 12 A CA 0.978 53.157 52.037 0.236 0.000 0.628 12 A CB -0.099 18.989 19.000 0.146 0.000 0.816 12 A HN 0.685 nan 8.150 nan 0.000 0.444 13 E N 0.611 120.963 120.200 0.253 0.000 2.155 13 E HA 0.456 4.806 4.350 0.001 0.000 0.264 13 E C -1.469 175.315 176.600 0.307 0.000 0.886 13 E CA -0.348 56.145 56.400 0.156 0.000 0.752 13 E CB 1.102 30.866 29.700 0.107 0.000 1.133 13 E HN 0.779 nan 8.360 nan 0.000 0.414 14 H N 0.278 119.476 119.070 0.212 0.000 3.029 14 H HA 0.527 5.084 4.556 0.001 0.000 0.358 14 H C 0.619 176.043 175.328 0.161 0.000 1.129 14 H CA -0.308 55.904 56.048 0.273 0.000 1.230 14 H CB 1.205 31.222 29.762 0.424 0.000 1.827 14 H HN 0.595 nan 8.280 nan 0.000 0.530 15 G N 2.739 111.665 108.800 0.210 0.000 2.629 15 G HA2 -0.365 3.596 3.960 0.001 0.000 0.313 15 G HA3 -0.365 3.596 3.960 0.001 0.000 0.313 15 G C 0.244 175.142 174.900 -0.005 0.000 1.217 15 G CA 0.622 45.792 45.100 0.116 0.000 0.994 15 G HN 0.763 nan 8.290 nan 0.000 0.549 16 K N 0.999 121.368 120.400 -0.052 0.000 2.699 16 K HA 0.259 4.580 4.320 0.001 0.000 0.210 16 K C -0.089 176.437 176.600 -0.123 0.000 1.076 16 K CA -0.199 56.047 56.287 -0.068 0.000 1.109 16 K CB 0.729 33.208 32.500 -0.034 0.000 0.862 16 K HN 0.200 nan 8.250 nan 0.000 0.470 17 K N 0.668 120.926 120.400 -0.237 0.000 2.385 17 K HA 0.322 4.642 4.320 0.001 0.000 0.248 17 K C -0.766 175.682 176.600 -0.254 0.000 0.955 17 K CA -0.611 55.511 56.287 -0.275 0.000 0.816 17 K CB 2.347 34.592 32.500 -0.426 0.000 1.250 17 K HN -0.116 nan 8.250 nan 0.000 0.434 18 S N 1.327 116.940 115.700 -0.145 0.000 2.707 18 S HA 0.288 4.759 4.470 0.001 0.000 0.303 18 S C -0.892 173.688 174.600 -0.033 0.000 1.132 18 S CA -0.618 57.540 58.200 -0.071 0.000 1.046 18 S CB 0.629 63.803 63.200 -0.043 0.000 1.004 18 S HN 0.429 nan 8.310 nan 0.000 0.483 19 E N 2.494 122.701 120.200 0.011 0.000 2.314 19 E HA 0.246 4.596 4.350 0.001 0.000 0.262 19 E C -0.166 176.455 176.600 0.034 0.000 1.093 19 E CA -0.679 55.746 56.400 0.041 0.000 0.908 19 E CB 0.717 30.477 29.700 0.100 0.000 1.091 19 E HN 0.626 nan 8.360 nan 0.000 0.425 20 Q N 0.915 120.731 119.800 0.027 0.000 2.327 20 Q HA 0.280 4.620 4.340 0.001 0.000 0.254 20 Q C -0.379 175.637 176.000 0.026 0.000 0.952 20 Q CA -0.328 55.487 55.803 0.020 0.000 0.884 20 Q CB 1.332 30.076 28.738 0.011 0.000 1.224 20 Q HN 0.319 nan 8.270 nan 0.000 0.422 21 V N -0.922 119.006 119.914 0.022 0.000 3.040 21 V HA 0.737 4.858 4.120 0.001 0.000 0.312 21 V C -1.038 175.061 176.094 0.009 0.000 1.115 21 V CA -1.076 61.237 62.300 0.022 0.000 0.998 21 V CB 2.179 34.021 31.823 0.031 0.000 1.042 21 V HN 0.683 nan 8.190 nan 0.000 0.433 22 K N 1.744 122.145 120.400 0.003 0.000 2.378 22 K HA 0.585 4.905 4.320 0.001 0.000 0.252 22 K C -0.799 175.797 176.600 -0.007 0.000 0.931 22 K CA -0.722 55.561 56.287 -0.006 0.000 0.794 22 K CB 1.991 34.481 32.500 -0.017 0.000 1.181 22 K HN 1.009 nan 8.250 nan 0.000 0.425 23 K N 5.423 125.819 120.400 -0.007 0.000 2.183 23 K HA 0.478 4.799 4.320 0.001 0.000 0.274 23 K C -0.573 176.018 176.600 -0.015 0.000 1.009 23 K CA -0.666 55.617 56.287 -0.006 0.000 0.888 23 K CB 0.654 33.154 32.500 -0.001 0.000 1.078 23 K HN 0.621 nan 8.250 nan 0.000 0.459 24 I N -0.995 119.563 120.570 -0.018 0.000 2.934 24 I HA 0.459 4.629 4.170 0.001 0.000 0.306 24 I C -1.079 175.026 176.117 -0.020 0.000 1.110 24 I CA -0.861 60.423 61.300 -0.026 0.000 1.019 24 I CB 2.625 40.599 38.000 -0.043 0.000 1.227 24 I HN 0.473 nan 8.210 nan 0.000 0.434 25 T N 4.105 118.647 114.554 -0.021 0.000 2.771 25 T HA 0.611 4.961 4.350 0.001 0.000 0.281 25 T C -0.280 174.408 174.700 -0.020 0.000 0.982 25 T CA -0.542 61.549 62.100 -0.016 0.000 0.978 25 T CB 1.408 70.269 68.868 -0.012 0.000 0.930 25 T HN 0.682 nan 8.240 nan 0.000 0.447 26 V N 0.604 120.508 119.914 -0.016 0.000 2.823 26 V HA 0.819 4.940 4.120 0.001 0.000 0.312 26 V C -0.301 175.788 176.094 -0.008 0.000 1.072 26 V CA -0.878 61.411 62.300 -0.017 0.000 0.937 26 V CB 2.215 34.026 31.823 -0.021 0.000 1.013 26 V HN 0.745 nan 8.190 nan 0.000 0.430 27 S N 4.831 120.527 115.700 -0.007 0.000 2.457 27 S HA 0.778 5.248 4.470 0.001 0.000 0.289 27 S C -0.332 174.269 174.600 0.001 0.000 1.163 27 S CA -0.373 57.826 58.200 -0.002 0.000 1.078 27 S CB 0.524 63.722 63.200 -0.003 0.000 0.987 27 S HN 0.681 nan 8.310 nan 0.000 0.482 28 I N 3.773 124.346 120.570 0.005 0.000 2.533 28 I HA 0.360 4.531 4.170 0.001 0.000 0.290 28 I C -2.408 173.714 176.117 0.009 0.000 1.056 28 I CA -2.541 58.764 61.300 0.008 0.000 1.057 28 I CB 1.823 39.829 38.000 0.011 0.000 1.240 28 I HN 0.351 nan 8.210 nan 0.000 0.423 29 P HA 0.163 nan 4.420 nan 0.000 0.267 29 P C 0.859 178.164 177.300 0.010 0.000 1.200 29 P CA -0.269 62.837 63.100 0.009 0.000 0.772 29 P CB 0.858 32.565 31.700 0.011 0.000 0.855 30 L N 1.301 122.530 121.223 0.009 0.000 2.042 30 L HA -0.215 4.126 4.340 0.001 0.000 0.210 30 L C 2.164 179.040 176.870 0.009 0.000 1.076 30 L CA 1.762 56.607 54.840 0.008 0.000 0.749 30 L CB -0.656 41.407 42.059 0.007 0.000 0.893 30 L HN 0.468 nan 8.230 nan 0.000 0.432 31 K N -0.320 120.085 120.400 0.010 0.000 2.103 31 K HA -0.137 4.184 4.320 0.001 0.000 0.207 31 K C 1.996 178.603 176.600 0.012 0.000 1.048 31 K CA 1.235 57.528 56.287 0.010 0.000 0.930 31 K CB -0.165 32.341 32.500 0.010 0.000 0.716 31 K HN 0.160 nan 8.250 nan 0.000 0.444 32 V N 1.206 121.128 119.914 0.014 0.000 2.379 32 V HA -0.185 3.936 4.120 0.001 0.000 0.245 32 V C 2.108 178.213 176.094 0.017 0.000 1.044 32 V CA 1.082 63.393 62.300 0.017 0.000 1.036 32 V CB -0.350 31.485 31.823 0.020 0.000 0.664 32 V HN 0.208 nan 8.190 nan 0.000 0.453 33 L N 0.646 121.879 121.223 0.015 0.000 2.046 33 L HA -0.147 4.194 4.340 0.001 0.000 0.208 33 L C 2.427 179.305 176.870 0.014 0.000 1.077 33 L CA 2.056 56.905 54.840 0.015 0.000 0.747 33 L CB -0.692 41.374 42.059 0.012 0.000 0.896 33 L HN 0.241 nan 8.230 nan 0.000 0.432 34 K N 0.196 120.604 120.400 0.012 0.000 2.074 34 K HA -0.167 4.153 4.320 0.001 0.000 0.209 34 K C 1.876 178.483 176.600 0.013 0.000 1.048 34 K CA 2.088 58.382 56.287 0.011 0.000 0.926 34 K CB -0.534 31.972 32.500 0.010 0.000 0.713 34 K HN 0.499 nan 8.250 nan 0.000 0.444 35 I N 0.056 120.635 120.570 0.014 0.000 2.353 35 I HA -0.192 3.979 4.170 0.001 0.000 0.248 35 I C 2.091 178.218 176.117 0.018 0.000 1.119 35 I CA 0.447 61.756 61.300 0.015 0.000 1.417 35 I CB -0.282 37.728 38.000 0.016 0.000 1.078 35 I HN 0.135 nan 8.210 nan 0.000 0.421 36 L N 1.073 122.308 121.223 0.020 0.000 1.994 36 L HA -0.222 4.119 4.340 0.001 0.000 0.208 36 L C 2.768 179.652 176.870 0.023 0.000 1.071 36 L CA 2.716 57.570 54.840 0.024 0.000 0.745 36 L CB -1.058 41.016 42.059 0.026 0.000 0.892 36 L HN 0.438 nan 8.230 nan 0.000 0.431 37 T N -4.088 110.477 114.554 0.019 0.000 2.788 37 T HA -0.159 4.191 4.350 0.001 0.000 0.268 37 T C 1.672 176.381 174.700 0.015 0.000 1.044 37 T CA 1.275 63.385 62.100 0.017 0.000 1.139 37 T CB -0.679 68.197 68.868 0.014 0.000 0.867 37 T HN 0.334 nan 8.240 nan 0.000 0.454 38 D N 1.269 121.677 120.400 0.013 0.000 2.117 38 D HA -0.053 4.588 4.640 0.001 0.000 0.197 38 D C 2.165 178.472 176.300 0.013 0.000 0.987 38 D CA 1.377 55.383 54.000 0.011 0.000 0.829 38 D CB -0.429 40.377 40.800 0.010 0.000 0.961 38 D HN 0.542 nan 8.370 nan 0.000 0.460 39 E N 0.786 120.995 120.200 0.015 0.000 2.150 39 E HA -0.120 4.230 4.350 0.001 0.000 0.193 39 E C 1.978 178.591 176.600 0.021 0.000 0.985 39 E CA 0.732 57.142 56.400 0.017 0.000 0.814 39 E CB 0.022 29.733 29.700 0.019 0.000 0.752 39 E HN 0.083 nan 8.360 nan 0.000 0.466 40 R N -0.419 120.095 120.500 0.023 0.000 2.081 40 R HA -0.105 4.236 4.340 0.001 0.000 0.235 40 R C 1.806 178.116 176.300 0.016 0.000 1.131 40 R CA 1.906 58.020 56.100 0.024 0.000 0.960 40 R CB -0.469 29.846 30.300 0.025 0.000 0.856 40 R HN 0.227 nan 8.270 nan 0.000 0.436 41 T N 0.724 115.286 114.554 0.012 0.000 2.746 41 T HA -0.137 4.213 4.350 0.001 0.000 0.267 41 T C 1.802 176.505 174.700 0.007 0.000 1.039 41 T CA 1.342 63.447 62.100 0.008 0.000 1.142 41 T CB -0.265 68.607 68.868 0.007 0.000 0.866 41 T HN 0.330 nan 8.240 nan 0.000 0.444 42 R N 0.988 121.493 120.500 0.008 0.000 2.091 42 R HA -0.062 4.278 4.340 0.001 0.000 0.238 42 R C 2.583 178.887 176.300 0.007 0.000 1.136 42 R CA 1.282 57.386 56.100 0.007 0.000 0.959 42 R CB -0.064 30.240 30.300 0.007 0.000 0.856 42 R HN 0.342 nan 8.270 nan 0.000 0.437 43 R N -0.032 120.474 120.500 0.010 0.000 2.092 43 R HA -0.125 4.216 4.340 0.001 0.000 0.231 43 R C 2.464 178.764 176.300 0.000 0.000 1.119 43 R CA 1.627 57.732 56.100 0.009 0.000 0.970 43 R CB -0.217 30.094 30.300 0.018 0.000 0.864 43 R HN 0.434 nan 8.270 nan 0.000 0.440 44 Q N 0.278 120.078 119.800 -0.000 0.000 2.020 44 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 44 Q C 2.227 178.223 176.000 -0.006 0.000 0.982 44 Q CA 1.860 57.660 55.803 -0.006 0.000 0.838 44 Q CB -0.156 28.580 28.738 -0.003 0.000 0.899 44 Q HN 0.329 nan 8.270 nan 0.000 0.423 45 V N -1.173 118.740 119.914 -0.003 0.000 3.241 45 V HA -0.063 4.058 4.120 0.001 0.000 0.269 45 V C 1.004 177.096 176.094 -0.003 0.000 1.151 45 V CA 1.401 63.700 62.300 -0.003 0.000 1.158 45 V CB -0.319 31.503 31.823 -0.001 0.000 0.764 45 V HN 0.296 nan 8.190 nan 0.000 0.508 46 N N 0.956 119.654 118.700 -0.003 0.000 2.205 46 N HA 0.080 4.821 4.740 0.001 0.000 0.201 46 N C 0.395 175.901 175.510 -0.007 0.000 1.128 46 N CA 0.586 53.633 53.050 -0.003 0.000 0.867 46 N CB 0.090 38.576 38.487 -0.000 0.000 0.996 46 N HN 0.646 nan 8.380 nan 0.000 0.503 47 N N 0.935 119.628 118.700 -0.011 0.000 2.738 47 N HA -0.157 4.584 4.740 0.001 0.000 0.249 47 N C -1.240 174.257 175.510 -0.023 0.000 1.047 47 N CA 0.395 53.434 53.050 -0.018 0.000 0.707 47 N CB -1.309 37.168 38.487 -0.016 0.000 0.937 47 N HN 0.269 nan 8.380 nan 0.000 0.545 48 L N 0.130 121.340 121.223 -0.021 0.000 2.352 48 L HA 0.524 4.865 4.340 0.001 0.000 0.269 48 L C 1.366 178.201 176.870 -0.058 0.000 1.034 48 L CA -1.059 53.767 54.840 -0.023 0.000 0.806 48 L CB 1.166 43.225 42.059 0.000 0.000 1.244 48 L HN 0.084 nan 8.230 nan 0.000 0.447 49 R N 0.101 120.542 120.500 -0.098 0.000 2.726 49 R HA 0.139 4.480 4.340 0.001 0.000 0.272 49 R C -0.168 176.013 176.300 -0.198 0.000 1.097 49 R CA -0.595 55.349 56.100 -0.260 0.000 1.198 49 R CB 0.041 30.065 30.300 -0.460 0.000 1.114 49 R HN 0.672 nan 8.270 nan 0.000 0.550 50 H N -1.977 116.988 119.070 -0.176 0.000 2.770 50 H HA -0.154 4.403 4.556 0.001 0.000 0.309 50 H C -0.520 174.771 175.328 -0.063 0.000 1.206 50 H CA 0.730 56.654 56.048 -0.206 0.000 1.147 50 H CB -1.595 27.896 29.762 -0.451 0.000 1.422 50 H HN 0.693 nan 8.280 nan 0.000 0.420 51 A N 1.490 124.311 122.820 0.001 0.000 3.157 51 A HA 0.484 4.805 4.320 0.001 0.000 0.276 51 A C 0.836 178.437 177.584 0.029 0.000 1.524 51 A CA 0.416 52.466 52.037 0.022 0.000 1.236 51 A CB 0.054 19.054 19.000 -0.000 0.000 1.173 51 A HN 0.426 nan 8.150 nan 0.000 0.595 52 T N -3.173 111.415 114.554 0.056 0.000 2.916 52 T HA 0.327 4.678 4.350 0.001 0.000 0.305 52 T C 0.637 175.376 174.700 0.066 0.000 1.119 52 T CA -0.666 61.467 62.100 0.054 0.000 1.008 52 T CB 0.980 69.886 68.868 0.063 0.000 1.129 52 T HN 0.350 nan 8.240 nan 0.000 0.480 53 N N 1.033 119.763 118.700 0.051 0.000 2.091 53 N HA -0.179 4.562 4.740 0.001 0.000 0.193 53 N C 1.908 177.456 175.510 0.063 0.000 1.021 53 N CA 1.620 54.700 53.050 0.050 0.000 0.862 53 N CB -0.169 38.340 38.487 0.036 0.000 1.018 53 N HN 0.565 nan 8.380 nan 0.000 0.429 54 S N 0.890 116.631 115.700 0.068 0.000 2.356 54 S HA -0.147 4.323 4.470 0.001 0.000 0.223 54 S C 1.724 176.393 174.600 0.113 0.000 1.032 54 S CA 1.144 59.390 58.200 0.076 0.000 1.005 54 S CB -0.250 62.994 63.200 0.074 0.000 0.867 54 S HN 0.375 nan 8.310 nan 0.000 0.449 55 E N 0.783 121.077 120.200 0.158 0.000 2.152 55 E HA 0.000 4.351 4.350 0.001 0.000 0.192 55 E C 2.043 178.762 176.600 0.199 0.000 0.983 55 E CA 0.548 57.100 56.400 0.253 0.000 0.818 55 E CB -0.234 29.661 29.700 0.325 0.000 0.758 55 E HN 0.384 nan 8.360 nan 0.000 0.467 56 L N 0.595 121.903 121.223 0.143 0.000 2.046 56 L HA -0.212 4.129 4.340 0.001 0.000 0.208 56 L C 2.357 179.281 176.870 0.090 0.000 1.077 56 L CA 1.027 55.932 54.840 0.108 0.000 0.747 56 L CB -0.305 41.801 42.059 0.079 0.000 0.896 56 L HN 0.182 nan 8.230 nan 0.000 0.432 57 L N -1.565 119.709 121.223 0.086 0.000 2.109 57 L HA -0.193 4.147 4.340 0.001 0.000 0.207 57 L C 2.620 179.556 176.870 0.109 0.000 1.086 57 L CA 0.751 55.643 54.840 0.086 0.000 0.760 57 L CB -0.556 41.538 42.059 0.059 0.000 0.910 57 L HN 0.380 nan 8.230 nan 0.000 0.437 58 C N -0.174 119.183 119.300 0.095 0.000 2.457 58 C HA -0.100 4.361 4.460 0.001 0.000 0.278 58 C C 2.632 177.653 174.990 0.051 0.000 1.309 58 C CA 0.395 59.467 59.018 0.091 0.000 1.735 58 C CB -0.600 27.167 27.740 0.045 0.000 1.992 58 C HN 0.504 nan 8.230 nan 0.000 0.493 59 E N 1.121 121.330 120.200 0.014 0.000 2.051 59 E HA -0.166 4.184 4.350 0.001 0.000 0.192 59 E C 2.376 178.982 176.600 0.011 0.000 0.991 59 E CA 1.427 57.803 56.400 -0.040 0.000 0.799 59 E CB -0.234 29.466 29.700 -0.001 0.000 0.748 59 E HN 0.656 nan 8.360 nan 0.000 0.449 60 A N 0.811 123.671 122.820 0.066 0.000 1.902 60 A HA -0.188 4.133 4.320 0.001 0.000 0.217 60 A C 1.986 179.648 177.584 0.131 0.000 1.181 60 A CA 1.127 53.230 52.037 0.108 0.000 0.623 60 A CB -0.706 18.360 19.000 0.111 0.000 0.818 60 A HN 0.343 nan 8.150 nan 0.000 0.443 61 F N 0.758 120.727 119.950 0.031 0.000 2.075 61 F HA -0.141 4.387 4.527 0.001 0.000 0.297 61 F C 1.937 177.765 175.800 0.047 0.000 1.113 61 F CA 1.791 59.807 58.000 0.027 0.000 1.218 61 F CB -0.421 38.572 39.000 -0.012 0.000 0.984 61 F HN 0.134 nan 8.300 nan 0.000 0.472 62 L N -0.441 120.672 121.223 -0.183 0.000 2.046 62 L HA -0.255 4.086 4.340 0.001 0.000 0.208 62 L C 2.584 179.333 176.870 -0.202 0.000 1.077 62 L CA 1.851 56.549 54.840 -0.237 0.000 0.747 62 L CB -1.168 40.801 42.059 -0.150 0.000 0.896 62 L HN 0.298 nan 8.230 nan 0.000 0.432 63 H N 0.142 119.076 119.070 -0.228 0.000 2.421 63 H HA -0.099 4.458 4.556 0.001 0.000 0.298 63 H C 2.029 177.250 175.328 -0.179 0.000 1.087 63 H CA 1.348 57.265 56.048 -0.218 0.000 1.330 63 H CB 0.140 29.800 29.762 -0.169 0.000 1.388 63 H HN 0.274 nan 8.280 nan 0.000 0.526 64 A N -0.033 122.583 122.820 -0.340 0.000 1.855 64 A HA -0.082 4.239 4.320 0.001 0.000 0.215 64 A C 2.334 179.742 177.584 -0.293 0.000 1.191 64 A CA 1.300 53.153 52.037 -0.307 0.000 0.613 64 A CB -1.213 17.712 19.000 -0.126 0.000 0.829 64 A HN 0.502 nan 8.150 nan 0.000 0.442 65 F N 1.374 121.023 119.950 -0.502 0.000 2.084 65 F HA -0.123 4.405 4.527 0.001 0.000 0.296 65 F C 2.607 178.257 175.800 -0.249 0.000 1.111 65 F CA 2.413 60.149 58.000 -0.440 0.000 1.224 65 F CB -0.152 38.416 39.000 -0.721 0.000 0.991 65 F HN 0.322 nan 8.300 nan 0.000 0.471 66 T N -3.638 110.822 114.554 -0.157 0.000 3.001 66 T HA 0.371 4.722 4.350 0.001 0.000 0.251 66 T C 1.528 176.233 174.700 0.010 0.000 1.040 66 T CA 0.476 62.542 62.100 -0.057 0.000 0.985 66 T CB 0.212 69.189 68.868 0.183 0.000 1.011 66 T HN 0.616 nan 8.240 nan 0.000 0.509 67 G N 1.434 110.133 108.800 -0.168 0.000 2.159 67 G HA2 -0.301 3.659 3.960 0.001 0.000 0.256 67 G HA3 -0.301 3.659 3.960 0.001 0.000 0.256 67 G C -0.088 174.610 174.900 -0.336 0.000 0.977 67 G CA 0.227 45.211 45.100 -0.195 0.000 0.652 67 G HN 0.920 nan 8.290 nan 0.000 0.531 68 Q N 0.985 120.396 119.800 -0.648 0.000 2.283 68 Q HA 0.315 4.656 4.340 0.001 0.000 0.301 68 Q C -2.043 173.585 176.000 -0.620 0.000 1.063 68 Q CA -0.726 54.296 55.803 -1.302 0.000 0.952 68 Q CB 0.529 28.817 28.738 -0.750 0.000 1.166 68 Q HN 0.297 nan 8.270 nan 0.000 0.381 69 P HA 0.015 nan 4.420 nan 0.000 0.271 69 P C -0.866 176.267 177.300 -0.279 0.000 1.218 69 P CA 0.034 62.939 63.100 -0.324 0.000 0.780 69 P CB 0.551 32.081 31.700 -0.284 0.000 0.901 70 L N 4.419 125.472 121.223 -0.284 0.000 2.436 70 L HA 0.329 4.670 4.340 0.001 0.000 0.265 70 L C -1.610 175.186 176.870 -0.124 0.000 1.168 70 L CA -1.801 52.903 54.840 -0.226 0.000 0.815 70 L CB -0.028 41.842 42.059 -0.315 0.000 1.109 70 L HN 0.292 nan 8.230 nan 0.000 0.462 71 P HA 0.157 nan 4.420 nan 0.000 0.274 71 P C -1.253 176.037 177.300 -0.017 0.000 1.231 71 P CA -0.406 62.691 63.100 -0.005 0.000 0.790 71 P CB 0.940 32.684 31.700 0.073 0.000 0.951 72 D N -0.018 120.376 120.400 -0.011 0.000 2.294 72 D HA 0.075 4.716 4.640 0.001 0.000 0.250 72 D C 0.979 177.285 176.300 0.011 0.000 1.058 72 D CA -0.206 53.788 54.000 -0.009 0.000 0.950 72 D CB 0.610 41.403 40.800 -0.012 0.000 1.158 72 D HN 0.199 nan 8.370 nan 0.000 0.453 73 D N 0.923 121.328 120.400 0.008 0.000 2.149 73 D HA -0.222 4.419 4.640 0.001 0.000 0.194 73 D C 1.737 178.046 176.300 0.016 0.000 1.001 73 D CA 1.472 55.480 54.000 0.014 0.000 0.849 73 D CB -0.260 40.544 40.800 0.007 0.000 0.939 73 D HN 0.414 nan 8.370 nan 0.000 0.449 74 A N 0.849 123.677 122.820 0.012 0.000 1.933 74 A HA -0.184 4.136 4.320 0.001 0.000 0.218 74 A C 1.741 179.339 177.584 0.023 0.000 1.175 74 A CA 1.606 53.651 52.037 0.014 0.000 0.628 74 A CB -0.328 18.677 19.000 0.008 0.000 0.814 74 A HN 0.110 nan 8.150 nan 0.000 0.444 75 D N -0.267 120.150 120.400 0.030 0.000 2.310 75 D HA -0.041 4.600 4.640 0.001 0.000 0.212 75 D C 1.525 177.871 176.300 0.077 0.000 0.965 75 D CA 0.832 54.861 54.000 0.048 0.000 0.879 75 D CB -0.016 40.812 40.800 0.046 0.000 0.921 75 D HN 0.475 nan 8.370 nan 0.000 0.510 76 L N 0.064 121.326 121.223 0.066 0.000 2.616 76 L HA 0.140 4.481 4.340 0.001 0.000 0.229 76 L C 0.823 177.710 176.870 0.028 0.000 1.110 76 L CA -0.138 54.744 54.840 0.071 0.000 0.884 76 L CB 0.305 42.406 42.059 0.070 0.000 1.115 76 L HN -0.274 nan 8.230 nan 0.000 0.481 77 R N 1.001 121.514 120.500 0.022 0.000 2.570 77 R HA -0.009 4.332 4.340 0.001 0.000 0.277 77 R C 1.058 177.360 176.300 0.003 0.000 1.039 77 R CA 0.019 56.124 56.100 0.007 0.000 1.065 77 R CB 0.578 30.883 30.300 0.009 0.000 0.964 77 R HN 0.091 nan 8.270 nan 0.000 0.428 78 K N 2.329 122.723 120.400 -0.010 0.000 2.283 78 K HA -0.187 4.133 4.320 0.001 0.000 0.202 78 K C 1.406 178.003 176.600 -0.004 0.000 1.048 78 K CA 1.554 57.831 56.287 -0.016 0.000 0.948 78 K CB 0.121 32.604 32.500 -0.028 0.000 0.742 78 K HN 0.681 nan 8.250 nan 0.000 0.458 79 E N 1.352 121.553 120.200 0.002 0.000 2.358 79 E HA -0.110 4.241 4.350 0.001 0.000 0.195 79 E C 0.896 177.504 176.600 0.013 0.000 1.010 79 E CA 0.154 56.558 56.400 0.006 0.000 0.856 79 E CB 0.059 29.762 29.700 0.005 0.000 0.795 79 E HN 0.100 nan 8.360 nan 0.000 0.504 80 R N 1.353 121.864 120.500 0.018 0.000 2.486 80 R HA 0.209 4.550 4.340 0.001 0.000 0.286 80 R C -0.505 175.819 176.300 0.040 0.000 0.999 80 R CA -0.369 55.748 56.100 0.029 0.000 0.993 80 R CB 1.562 31.881 30.300 0.032 0.000 1.084 80 R HN -0.059 nan 8.270 nan 0.000 0.487 81 S N 1.520 117.250 115.700 0.050 0.000 2.562 81 S HA -0.062 4.408 4.470 0.001 0.000 0.281 81 S C -0.366 174.295 174.600 0.102 0.000 1.333 81 S CA -0.269 57.973 58.200 0.069 0.000 1.052 81 S CB 0.565 63.806 63.200 0.070 0.000 0.884 81 S HN 0.610 nan 8.310 nan 0.000 0.506 82 D N 3.220 123.700 120.400 0.134 0.000 2.498 82 D HA 0.207 4.848 4.640 0.001 0.000 0.229 82 D C 0.289 176.758 176.300 0.282 0.000 1.188 82 D CA -0.043 54.084 54.000 0.212 0.000 1.028 82 D CB -0.146 40.784 40.800 0.218 0.000 1.087 82 D HN 0.704 nan 8.370 nan 0.000 0.510 83 E N 1.336 121.670 120.200 0.223 0.000 2.433 83 E HA 0.403 4.754 4.350 0.001 0.000 0.264 83 E C -0.011 176.591 176.600 0.003 0.000 0.960 83 E CA -1.069 55.457 56.400 0.210 0.000 0.866 83 E CB 0.485 30.296 29.700 0.185 0.000 1.615 83 E HN 0.037 nan 8.360 nan 0.000 0.442 84 I N 1.983 122.371 120.570 -0.304 0.000 2.845 84 I HA 0.025 4.196 4.170 0.001 0.000 0.296 84 I C -1.975 173.992 176.117 -0.249 0.000 1.216 84 I CA -1.343 59.594 61.300 -0.605 0.000 1.438 84 I CB -0.374 37.096 38.000 -0.883 0.000 1.342 84 I HN 0.265 nan 8.210 nan 0.000 0.577 85 P HA -0.050 nan 4.420 nan 0.000 0.265 85 P C 0.474 177.729 177.300 -0.075 0.000 1.187 85 P CA 0.081 63.141 63.100 -0.067 0.000 0.766 85 P CB 0.428 32.096 31.700 -0.052 0.000 0.820 86 E N 2.477 122.653 120.200 -0.040 0.000 2.118 86 E HA -0.226 4.124 4.350 0.001 0.000 0.195 86 E C 1.945 178.530 176.600 -0.024 0.000 0.992 86 E CA 1.902 58.284 56.400 -0.030 0.000 0.804 86 E CB -0.710 28.981 29.700 -0.015 0.000 0.741 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 A N 1.441 124.246 122.820 -0.025 0.000 1.940 87 A HA -0.099 4.221 4.320 0.001 0.000 0.219 87 A C 2.413 180.003 177.584 0.010 0.000 1.176 87 A CA 2.070 54.099 52.037 -0.014 0.000 0.631 87 A CB -0.472 18.508 19.000 -0.033 0.000 0.814 87 A HN 0.280 nan 8.150 nan 0.000 0.446 88 A N -0.378 122.431 122.820 -0.018 0.000 1.929 88 A HA -0.068 4.253 4.320 0.001 0.000 0.216 88 A C 2.072 179.741 177.584 0.143 0.000 1.176 88 A CA 1.637 53.718 52.037 0.074 0.000 0.628 88 A CB -0.335 18.612 19.000 -0.088 0.000 0.816 88 A HN 0.518 nan 8.150 nan 0.000 0.444 89 K N -0.219 120.181 120.400 0.000 0.000 2.148 89 K HA -0.149 4.171 4.320 0.001 0.000 0.204 89 K C 2.042 178.637 176.600 -0.008 0.000 1.050 89 K CA 1.358 57.627 56.287 -0.031 0.000 0.942 89 K CB -0.078 32.391 32.500 -0.052 0.000 0.724 89 K HN 0.736 nan 8.250 nan 0.000 0.446 90 E N 1.293 121.499 120.200 0.010 0.000 2.051 90 E HA -0.205 4.145 4.350 0.001 0.000 0.192 90 E C 1.846 178.455 176.600 0.015 0.000 0.991 90 E CA 1.210 57.614 56.400 0.008 0.000 0.799 90 E CB -0.030 29.676 29.700 0.010 0.000 0.748 90 E HN 0.268 nan 8.360 nan 0.000 0.449 91 I N 0.474 121.083 120.570 0.065 0.000 2.439 91 I HA -0.247 3.924 4.170 0.001 0.000 0.251 91 I C 2.588 178.664 176.117 -0.069 0.000 1.139 91 I CA 0.776 62.109 61.300 0.055 0.000 1.438 91 I CB -0.178 37.959 38.000 0.227 0.000 1.085 91 I HN 0.224 nan 8.210 nan 0.000 0.427 92 M N -0.017 119.524 119.600 -0.099 0.000 2.086 92 M HA -0.217 4.264 4.480 0.001 0.000 0.261 92 M C 2.506 178.694 176.300 -0.187 0.000 1.067 92 M CA 1.898 57.039 55.300 -0.265 0.000 1.116 92 M CB -0.496 31.939 32.600 -0.275 0.000 1.348 92 M HN 0.072 nan 8.290 nan 0.000 0.407 93 R N 0.140 120.575 120.500 -0.109 0.000 2.103 93 R HA -0.147 4.193 4.340 0.001 0.000 0.242 93 R C 2.094 178.352 176.300 -0.071 0.000 1.142 93 R CA 1.291 57.347 56.100 -0.072 0.000 0.960 93 R CB -0.321 29.953 30.300 -0.043 0.000 0.858 93 R HN 0.381 nan 8.270 nan 0.000 0.439 94 E N -0.096 120.064 120.200 -0.066 0.000 2.204 94 E HA -0.144 4.207 4.350 0.001 0.000 0.195 94 E C 1.595 178.144 176.600 -0.085 0.000 0.990 94 E CA 0.925 57.288 56.400 -0.061 0.000 0.821 94 E CB 0.068 29.741 29.700 -0.044 0.000 0.750 94 E HN 0.339 nan 8.360 nan 0.000 0.477 95 M N -1.026 118.496 119.600 -0.130 0.000 2.495 95 M HA 0.179 4.660 4.480 0.001 0.000 0.237 95 M C 1.014 177.230 176.300 -0.140 0.000 1.131 95 M CA 0.524 55.730 55.300 -0.157 0.000 1.032 95 M CB 0.227 32.676 32.600 -0.251 0.000 1.513 95 M HN 0.173 nan 8.290 nan 0.000 0.488 96 G N 1.902 110.634 108.800 -0.114 0.000 2.132 96 G HA2 -0.216 3.745 3.960 0.001 0.000 0.234 96 G HA3 -0.216 3.745 3.960 0.001 0.000 0.234 96 G C 0.036 174.878 174.900 -0.097 0.000 0.989 96 G CA -0.281 44.768 45.100 -0.085 0.000 0.676 96 G HN 0.473 nan 8.290 nan 0.000 0.522 97 I N 0.909 121.386 120.570 -0.154 0.000 2.339 97 I HA 0.217 4.388 4.170 0.001 0.000 0.290 97 I C 0.511 176.569 176.117 -0.098 0.000 0.994 97 I CA -0.645 60.553 61.300 -0.169 0.000 1.191 97 I CB 1.520 39.267 38.000 -0.422 0.000 1.343 97 I HN 0.204 nan 8.210 nan 0.000 0.458 98 N N 8.497 127.201 118.700 0.007 0.000 2.399 98 N HA 0.135 4.876 4.740 0.001 0.000 0.259 98 N C -1.607 173.961 175.510 0.096 0.000 1.160 98 N CA -1.395 51.683 53.050 0.046 0.000 0.946 98 N CB 1.045 39.578 38.487 0.078 0.000 1.156 98 N HN 0.339 nan 8.380 nan 0.000 0.489 99 P HA -0.139 nan 4.420 nan 0.000 0.222 99 P C 0.141 177.547 177.300 0.176 0.000 1.147 99 P CA 1.274 64.419 63.100 0.075 0.000 0.790 99 P CB 0.243 31.930 31.700 -0.022 0.000 0.780 100 E N -0.565 119.720 120.200 0.143 0.000 2.208 100 E HA -0.081 4.270 4.350 0.001 0.000 0.193 100 E C 1.492 178.193 176.600 0.169 0.000 0.988 100 E CA 1.673 58.159 56.400 0.144 0.000 0.828 100 E CB -0.590 29.165 29.700 0.092 0.000 0.763 100 E HN 0.382 nan 8.360 nan 0.000 0.478 101 T N -2.896 111.774 114.554 0.194 0.000 3.044 101 T HA 0.002 4.353 4.350 0.001 0.000 0.260 101 T C 0.109 174.955 174.700 0.243 0.000 1.019 101 T CA -0.668 61.537 62.100 0.174 0.000 0.921 101 T CB -0.180 68.764 68.868 0.128 0.000 1.053 101 T HN 0.218 nan 8.240 nan 0.000 0.533 102 W N 2.953 124.330 121.300 0.128 0.000 2.251 102 W HA 0.284 4.945 4.660 0.001 0.000 0.327 102 W C -0.356 176.321 176.519 0.263 0.000 1.361 102 W CA -0.178 57.269 57.345 0.169 0.000 1.234 102 W CB 0.417 29.970 29.460 0.155 0.000 1.212 102 W HN 0.303 nan 8.180 nan 0.000 0.557 103 E N 6.158 126.035 120.200 -0.538 0.000 2.200 103 E HA 0.184 4.534 4.350 0.001 0.000 0.283 103 E C -1.276 175.146 176.600 -0.297 0.000 1.015 103 E CA -0.349 55.858 56.400 -0.321 0.000 0.819 103 E CB 0.693 30.193 29.700 -0.333 0.000 1.081 103 E HN 0.404 nan 8.360 nan 0.000 0.397 104 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 104 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 104 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 104 Y CB 0.000 38.668 38.460 0.347 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758