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_A 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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 E N 1.811 122.008 120.200 -0.005 0.000 2.167 2 E HA 0.290 4.640 4.350 0.000 0.000 0.284 2 E C -0.484 176.158 176.600 0.070 0.000 1.016 2 E CA -0.469 55.947 56.400 0.027 0.000 0.817 2 E CB 0.854 30.552 29.700 -0.004 0.000 1.080 2 E HN 0.762 nan 8.360 nan 0.000 0.397 3 W N 4.679 125.928 121.300 -0.085 0.000 2.391 3 W HA -0.057 4.603 4.660 0.001 0.000 0.339 3 W C 1.233 177.696 176.519 -0.094 0.000 1.252 3 W CA 0.725 58.014 57.345 -0.094 0.000 1.304 3 W CB 0.618 30.033 29.460 -0.076 0.000 1.179 3 W HN 0.595 nan 8.180 nan 0.000 0.567 4 S N 3.605 118.991 115.700 -0.522 0.000 2.561 4 S HA 0.126 4.596 4.470 0.000 0.000 0.225 4 S C 1.600 175.582 174.600 -1.029 0.000 0.977 4 S CA 0.665 58.512 58.200 -0.589 0.000 0.926 4 S CB -0.434 62.532 63.200 -0.390 0.000 0.769 4 S HN 1.795 nan 8.310 nan 0.000 0.533 5 G N 0.773 108.265 108.800 -2.180 0.000 2.176 5 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 5 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 5 G C -0.227 173.763 174.900 -1.517 0.000 0.979 5 G CA 0.150 43.926 45.100 -2.207 0.000 0.641 5 G HN 0.624 nan 8.290 nan 0.000 0.530 6 E N 0.449 120.043 120.200 -1.010 0.000 1.924 6 E HA 0.378 4.728 4.350 0.000 0.000 0.261 6 E C -0.103 176.577 176.600 0.133 0.000 1.088 6 E CA -0.860 55.289 56.400 -0.418 0.000 0.909 6 E CB 0.317 30.018 29.700 0.001 0.000 1.112 6 E HN 0.440 nan 8.360 nan 0.000 0.425 7 Y N 2.757 123.052 120.300 -0.009 0.000 2.610 7 Y HA 0.091 4.641 4.550 0.000 0.000 0.332 7 Y C -0.352 175.787 175.900 0.397 0.000 1.201 7 Y CA 0.320 58.619 58.100 0.331 0.000 1.465 7 Y CB 0.367 38.864 38.460 0.062 0.000 1.283 7 Y HN 0.340 nan 8.280 nan 0.000 0.563 8 I N 5.140 125.465 120.570 -0.407 0.000 2.433 8 I HA 0.171 4.341 4.170 0.000 0.000 0.292 8 I C -0.272 175.432 176.117 -0.688 0.000 1.001 8 I CA -0.615 60.512 61.300 -0.287 0.000 1.119 8 I CB 1.779 39.721 38.000 -0.098 0.000 1.289 8 I HN 0.594 nan 8.210 nan 0.000 0.438 9 S N 6.764 122.299 115.700 -0.275 0.000 2.531 9 S HA 0.272 4.742 4.470 0.000 0.000 0.279 9 S C -1.636 172.754 174.600 -0.350 0.000 1.305 9 S CA -1.003 57.027 58.200 -0.284 0.000 1.058 9 S CB 0.824 64.046 63.200 0.037 0.000 0.899 9 S HN 0.389 nan 8.310 nan 0.000 0.493 10 P HA 0.100 nan 4.420 nan 0.000 0.229 10 P C -0.950 176.105 177.300 -0.408 0.000 1.160 10 P CA 0.737 63.491 63.100 -0.577 0.000 0.777 10 P CB -0.016 31.210 31.700 -0.791 0.000 0.814 11 Y N -1.540 118.799 120.300 0.064 0.000 2.377 11 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 11 Y C 1.648 177.683 175.900 0.225 0.000 1.011 11 Y CA -1.573 56.605 58.100 0.130 0.000 1.093 11 Y CB 0.251 38.793 38.460 0.136 0.000 1.201 11 Y HN -0.234 nan 8.280 nan 0.000 0.455 12 A N 1.641 124.657 122.820 0.326 0.000 1.877 12 A HA -0.068 4.252 4.320 0.000 0.000 0.216 12 A C 0.527 178.232 177.584 0.202 0.000 1.186 12 A CA 1.097 53.262 52.037 0.214 0.000 0.620 12 A CB -0.275 18.816 19.000 0.152 0.000 0.822 12 A HN 0.782 nan 8.150 nan 0.000 0.443 13 E N 0.526 120.872 120.200 0.244 0.000 2.102 13 E HA 0.414 4.764 4.350 0.000 0.000 0.263 13 E C -1.406 175.391 176.600 0.329 0.000 0.894 13 E CA -0.383 56.123 56.400 0.177 0.000 0.746 13 E CB 0.822 30.586 29.700 0.106 0.000 1.129 13 E HN 0.784 nan 8.360 nan 0.000 0.416 14 H N 0.889 120.096 119.070 0.228 0.000 2.782 14 H HA 0.555 5.111 4.556 0.000 0.000 0.347 14 H C 0.751 176.177 175.328 0.163 0.000 1.038 14 H CA -0.185 56.033 56.048 0.283 0.000 1.255 14 H CB 1.538 31.543 29.762 0.405 0.000 1.623 14 H HN 0.558 nan 8.280 nan 0.000 0.525 15 G N 2.996 111.959 108.800 0.272 0.000 2.686 15 G HA2 -0.397 3.563 3.960 0.000 0.000 0.329 15 G HA3 -0.397 3.563 3.960 0.000 0.000 0.329 15 G C 0.248 175.176 174.900 0.046 0.000 1.187 15 G CA 0.965 46.154 45.100 0.148 0.000 0.965 15 G HN 0.986 nan 8.290 nan 0.000 0.549 16 K N 0.612 120.995 120.400 -0.027 0.000 3.204 16 K HA 0.376 4.696 4.320 0.000 0.000 0.196 16 K C -0.930 175.589 176.600 -0.136 0.000 1.229 16 K CA -0.227 56.019 56.287 -0.069 0.000 0.820 16 K CB -0.179 32.299 32.500 -0.036 0.000 1.130 16 K HN 0.531 nan 8.250 nan 0.000 0.569 17 K N 0.729 120.957 120.400 -0.288 0.000 2.371 17 K HA 0.461 4.782 4.320 0.000 0.000 0.251 17 K C -1.040 175.318 176.600 -0.404 0.000 0.934 17 K CA -0.927 55.115 56.287 -0.409 0.000 0.798 17 K CB 2.294 34.456 32.500 -0.563 0.000 1.204 17 K HN 0.066 nan 8.250 nan 0.000 0.427 18 S N 1.526 117.090 115.700 -0.226 0.000 2.557 18 S HA 0.300 4.771 4.470 0.000 0.000 0.291 18 S C -1.286 173.281 174.600 -0.055 0.000 1.116 18 S CA -0.832 57.297 58.200 -0.117 0.000 0.992 18 S CB 1.370 64.532 63.200 -0.064 0.000 1.028 18 S HN 0.437 nan 8.310 nan 0.000 0.484 19 E N 1.613 121.810 120.200 -0.005 0.000 2.227 19 E HA 0.299 4.649 4.350 0.000 0.000 0.268 19 E C -0.752 175.870 176.600 0.036 0.000 0.907 19 E CA -0.773 55.653 56.400 0.043 0.000 0.786 19 E CB 1.819 31.585 29.700 0.110 0.000 1.191 19 E HN 0.496 nan 8.360 nan 0.000 0.411 20 Q N 1.540 121.357 119.800 0.030 0.000 2.340 20 Q HA 0.327 4.667 4.340 0.000 0.000 0.249 20 Q C -0.533 175.485 176.000 0.031 0.000 0.957 20 Q CA -0.453 55.364 55.803 0.023 0.000 0.882 20 Q CB 1.403 30.150 28.738 0.014 0.000 1.235 20 Q HN 0.452 nan 8.270 nan 0.000 0.439 21 V N -0.421 119.509 119.914 0.027 0.000 3.046 21 V HA 0.772 4.893 4.120 0.000 0.000 0.316 21 V C -1.222 174.880 176.094 0.014 0.000 1.104 21 V CA -0.932 61.385 62.300 0.028 0.000 1.006 21 V CB 2.015 33.862 31.823 0.039 0.000 1.058 21 V HN 0.784 nan 8.190 nan 0.000 0.440 22 K N 1.399 121.803 120.400 0.007 0.000 2.422 22 K HA 0.589 4.909 4.320 0.000 0.000 0.251 22 K C -0.900 175.697 176.600 -0.005 0.000 0.933 22 K CA -0.740 55.546 56.287 -0.002 0.000 0.798 22 K CB 2.226 34.720 32.500 -0.011 0.000 1.238 22 K HN 0.869 nan 8.250 nan 0.000 0.428 23 K N 3.759 124.156 120.400 -0.006 0.000 2.110 23 K HA 0.491 4.812 4.320 0.000 0.000 0.263 23 K C -0.264 176.326 176.600 -0.017 0.000 0.975 23 K CA -0.786 55.496 56.287 -0.007 0.000 0.895 23 K CB 1.162 33.661 32.500 -0.002 0.000 1.060 23 K HN 0.608 nan 8.250 nan 0.000 0.448 24 I N -2.246 118.311 120.570 -0.021 0.000 2.969 24 I HA 0.435 4.605 4.170 0.000 0.000 0.307 24 I C -0.777 175.326 176.117 -0.023 0.000 1.149 24 I CA -0.698 60.584 61.300 -0.029 0.000 1.008 24 I CB 2.482 40.453 38.000 -0.048 0.000 1.232 24 I HN 0.254 nan 8.210 nan 0.000 0.435 25 T N 4.168 118.708 114.554 -0.023 0.000 2.771 25 T HA 0.611 4.962 4.350 0.000 0.000 0.281 25 T C -0.264 174.423 174.700 -0.021 0.000 0.982 25 T CA -0.543 61.546 62.100 -0.017 0.000 0.978 25 T CB 1.381 70.242 68.868 -0.013 0.000 0.930 25 T HN 0.663 nan 8.240 nan 0.000 0.447 26 V N 0.666 120.569 119.914 -0.018 0.000 2.769 26 V HA 0.802 4.922 4.120 0.000 0.000 0.312 26 V C -0.189 175.899 176.094 -0.010 0.000 1.061 26 V CA -0.831 61.459 62.300 -0.018 0.000 0.931 26 V CB 2.182 33.991 31.823 -0.023 0.000 1.010 26 V HN 0.726 nan 8.190 nan 0.000 0.433 27 S N 4.660 120.354 115.700 -0.009 0.000 2.422 27 S HA 0.708 5.178 4.470 0.000 0.000 0.308 27 S C -0.355 174.245 174.600 -0.001 0.000 1.097 27 S CA -0.323 57.875 58.200 -0.004 0.000 1.099 27 S CB 0.225 63.423 63.200 -0.004 0.000 0.976 27 S HN 0.649 nan 8.310 nan 0.000 0.471 28 I N 4.878 125.449 120.570 0.002 0.000 2.389 28 I HA 0.337 4.508 4.170 0.000 0.000 0.288 28 I C -2.276 173.845 176.117 0.007 0.000 0.999 28 I CA -2.477 58.827 61.300 0.006 0.000 1.129 28 I CB 1.642 39.646 38.000 0.008 0.000 1.288 28 I HN 0.321 nan 8.210 nan 0.000 0.444 29 P HA 0.100 nan 4.420 nan 0.000 0.265 29 P C 0.901 178.206 177.300 0.008 0.000 1.187 29 P CA -0.146 62.959 63.100 0.008 0.000 0.766 29 P CB 0.736 32.441 31.700 0.010 0.000 0.820 30 L N 1.639 122.866 121.223 0.007 0.000 2.127 30 L HA -0.211 4.129 4.340 0.000 0.000 0.211 30 L C 2.189 179.064 176.870 0.008 0.000 1.089 30 L CA 1.608 56.453 54.840 0.007 0.000 0.757 30 L CB -0.534 41.529 42.059 0.006 0.000 0.899 30 L HN 0.498 nan 8.230 nan 0.000 0.434 31 K N -0.308 120.097 120.400 0.009 0.000 2.057 31 K HA -0.136 4.184 4.320 0.000 0.000 0.207 31 K C 2.023 178.629 176.600 0.011 0.000 1.049 31 K CA 1.184 57.477 56.287 0.009 0.000 0.931 31 K CB -0.026 32.480 32.500 0.009 0.000 0.714 31 K HN 0.115 nan 8.250 nan 0.000 0.440 32 V N 1.316 121.238 119.914 0.013 0.000 2.453 32 V HA -0.207 3.914 4.120 0.000 0.000 0.247 32 V C 2.110 178.214 176.094 0.015 0.000 1.048 32 V CA 1.159 63.468 62.300 0.016 0.000 1.049 32 V CB -0.301 31.533 31.823 0.018 0.000 0.672 32 V HN 0.275 nan 8.190 nan 0.000 0.457 33 L N 0.762 121.993 121.223 0.013 0.000 2.042 33 L HA -0.184 4.156 4.340 0.000 0.000 0.210 33 L C 2.430 179.308 176.870 0.012 0.000 1.076 33 L CA 2.371 57.219 54.840 0.013 0.000 0.749 33 L CB -0.638 41.428 42.059 0.010 0.000 0.893 33 L HN 0.311 nan 8.230 nan 0.000 0.432 34 K N -0.073 120.334 120.400 0.011 0.000 2.057 34 K HA -0.144 4.176 4.320 0.000 0.000 0.207 34 K C 1.934 178.540 176.600 0.011 0.000 1.049 34 K CA 2.044 58.337 56.287 0.010 0.000 0.931 34 K CB -0.383 32.122 32.500 0.009 0.000 0.714 34 K HN 0.455 nan 8.250 nan 0.000 0.440 35 I N 0.677 121.255 120.570 0.012 0.000 2.226 35 I HA -0.241 3.929 4.170 0.000 0.000 0.245 35 I C 2.250 178.377 176.117 0.015 0.000 1.100 35 I CA 0.794 62.102 61.300 0.013 0.000 1.374 35 I CB -0.366 37.643 38.000 0.014 0.000 1.057 35 I HN 0.215 nan 8.210 nan 0.000 0.413 36 L N 0.855 122.089 121.223 0.018 0.000 2.012 36 L HA -0.234 4.106 4.340 0.000 0.000 0.210 36 L C 2.727 179.609 176.870 0.020 0.000 1.073 36 L CA 2.652 57.505 54.840 0.021 0.000 0.748 36 L CB -0.899 41.175 42.059 0.024 0.000 0.891 36 L HN 0.461 nan 8.230 nan 0.000 0.431 37 T N -4.446 110.118 114.554 0.017 0.000 2.904 37 T HA -0.115 4.235 4.350 0.000 0.000 0.267 37 T C 1.656 176.364 174.700 0.014 0.000 1.059 37 T CA 1.042 63.151 62.100 0.015 0.000 1.137 37 T CB -0.580 68.295 68.868 0.013 0.000 0.879 37 T HN 0.323 nan 8.240 nan 0.000 0.467 38 D N 1.295 121.702 120.400 0.012 0.000 2.117 38 D HA -0.060 4.580 4.640 0.000 0.000 0.197 38 D C 2.149 178.456 176.300 0.011 0.000 0.987 38 D CA 1.326 55.332 54.000 0.010 0.000 0.829 38 D CB -0.388 40.417 40.800 0.009 0.000 0.961 38 D HN 0.502 nan 8.370 nan 0.000 0.460 39 E N 0.679 120.888 120.200 0.014 0.000 2.106 39 E HA -0.106 4.244 4.350 0.000 0.000 0.192 39 E C 1.979 178.591 176.600 0.019 0.000 0.984 39 E CA 0.818 57.227 56.400 0.016 0.000 0.806 39 E CB 0.015 29.725 29.700 0.017 0.000 0.750 39 E HN 0.102 nan 8.360 nan 0.000 0.458 40 R N -0.721 119.792 120.500 0.022 0.000 2.115 40 R HA -0.048 4.292 4.340 0.000 0.000 0.226 40 R C 1.795 178.105 176.300 0.016 0.000 1.100 40 R CA 1.631 57.746 56.100 0.024 0.000 0.980 40 R CB -0.203 30.112 30.300 0.025 0.000 0.875 40 R HN 0.185 nan 8.270 nan 0.000 0.445 41 T N 0.500 115.061 114.554 0.013 0.000 2.737 41 T HA -0.121 4.229 4.350 0.000 0.000 0.265 41 T C 1.732 176.436 174.700 0.007 0.000 1.038 41 T CA 1.293 63.398 62.100 0.008 0.000 1.144 41 T CB -0.216 68.657 68.868 0.007 0.000 0.866 41 T HN 0.302 nan 8.240 nan 0.000 0.434 42 R N 0.902 121.407 120.500 0.008 0.000 2.096 42 R HA -0.115 4.226 4.340 0.000 0.000 0.240 42 R C 2.613 178.917 176.300 0.006 0.000 1.139 42 R CA 1.502 57.606 56.100 0.006 0.000 0.952 42 R CB -0.093 30.211 30.300 0.007 0.000 0.854 42 R HN 0.318 nan 8.270 nan 0.000 0.436 43 R N -0.045 120.462 120.500 0.010 0.000 2.083 43 R HA -0.186 4.154 4.340 0.000 0.000 0.237 43 R C 2.525 178.826 176.300 0.001 0.000 1.137 43 R CA 2.103 58.209 56.100 0.010 0.000 0.951 43 R CB -0.305 30.006 30.300 0.019 0.000 0.851 43 R HN 0.419 nan 8.270 nan 0.000 0.434 44 Q N -0.000 119.800 119.800 0.001 0.000 2.002 44 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 44 Q C 2.313 178.309 176.000 -0.006 0.000 0.988 44 Q CA 2.194 57.995 55.803 -0.004 0.000 0.843 44 Q CB -0.263 28.474 28.738 -0.002 0.000 0.908 44 Q HN 0.364 nan 8.270 nan 0.000 0.420 45 V N -0.576 119.336 119.914 -0.003 0.000 2.469 45 V HA -0.209 3.911 4.120 0.000 0.000 0.251 45 V C 1.305 177.396 176.094 -0.004 0.000 1.064 45 V CA 2.002 64.300 62.300 -0.003 0.000 1.066 45 V CB -0.523 31.299 31.823 -0.001 0.000 0.667 45 V HN 0.341 nan 8.190 nan 0.000 0.461 46 N N 0.784 119.482 118.700 -0.004 0.000 2.398 46 N HA -0.018 4.722 4.740 0.000 0.000 0.188 46 N C 0.702 176.207 175.510 -0.008 0.000 1.122 46 N CA 0.840 53.887 53.050 -0.004 0.000 0.866 46 N CB -0.276 38.210 38.487 -0.001 0.000 0.970 46 N HN 0.702 nan 8.380 nan 0.000 0.462 47 N N 0.419 119.111 118.700 -0.012 0.000 2.747 47 N HA -0.152 4.588 4.740 0.000 0.000 0.249 47 N C -1.014 174.480 175.510 -0.026 0.000 1.107 47 N CA 0.387 53.425 53.050 -0.020 0.000 0.707 47 N CB -1.517 36.960 38.487 -0.017 0.000 1.054 47 N HN 0.268 nan 8.380 nan 0.000 0.555 48 L N 0.125 121.335 121.223 -0.023 0.000 2.399 48 L HA 0.428 4.768 4.340 0.000 0.000 0.265 48 L C 1.466 178.299 176.870 -0.063 0.000 1.089 48 L CA -0.815 54.008 54.840 -0.027 0.000 0.802 48 L CB 0.816 42.874 42.059 -0.002 0.000 1.180 48 L HN 0.047 nan 8.230 nan 0.000 0.454 49 R N 0.242 120.677 120.500 -0.108 0.000 2.801 49 R HA 0.099 4.439 4.340 0.000 0.000 0.273 49 R C -0.104 176.039 176.300 -0.262 0.000 1.080 49 R CA -0.482 55.451 56.100 -0.278 0.000 1.197 49 R CB 0.077 30.132 30.300 -0.408 0.000 1.109 49 R HN 0.653 nan 8.270 nan 0.000 0.535 50 H N -1.828 117.151 119.070 -0.152 0.000 2.713 50 H HA -0.161 4.395 4.556 0.000 0.000 0.311 50 H C -0.417 174.876 175.328 -0.058 0.000 1.175 50 H CA 0.675 56.617 56.048 -0.176 0.000 1.143 50 H CB -1.615 27.944 29.762 -0.339 0.000 1.434 50 H HN 0.697 nan 8.280 nan 0.000 0.418 51 A N 1.424 124.252 122.820 0.013 0.000 3.118 51 A HA 0.406 4.726 4.320 0.000 0.000 0.256 51 A C 1.091 178.696 177.584 0.034 0.000 1.667 51 A CA 0.563 52.614 52.037 0.024 0.000 1.338 51 A CB -0.173 18.826 19.000 -0.002 0.000 1.127 51 A HN 0.492 nan 8.150 nan 0.000 0.634 52 T N -3.478 111.113 114.554 0.062 0.000 2.896 52 T HA 0.360 4.710 4.350 0.000 0.000 0.297 52 T C 0.562 175.302 174.700 0.067 0.000 1.108 52 T CA -0.802 61.333 62.100 0.059 0.000 1.004 52 T CB 1.108 70.016 68.868 0.067 0.000 1.159 52 T HN 0.095 nan 8.240 nan 0.000 0.499 53 N N 1.045 119.776 118.700 0.052 0.000 2.166 53 N HA -0.068 4.672 4.740 0.000 0.000 0.186 53 N C 2.021 177.567 175.510 0.060 0.000 1.019 53 N CA 1.397 54.477 53.050 0.049 0.000 0.856 53 N CB -0.629 37.879 38.487 0.034 0.000 0.993 53 N HN 0.650 nan 8.380 nan 0.000 0.426 54 S N 1.139 116.877 115.700 0.064 0.000 2.356 54 S HA -0.107 4.364 4.470 0.000 0.000 0.223 54 S C 1.782 176.445 174.600 0.105 0.000 1.032 54 S CA 1.071 59.314 58.200 0.071 0.000 1.005 54 S CB -0.225 63.017 63.200 0.070 0.000 0.867 54 S HN 0.437 nan 8.310 nan 0.000 0.449 55 E N 0.784 121.074 120.200 0.149 0.000 2.152 55 E HA -0.002 4.348 4.350 0.000 0.000 0.192 55 E C 2.047 178.761 176.600 0.191 0.000 0.983 55 E CA 0.507 57.051 56.400 0.240 0.000 0.818 55 E CB -0.225 29.662 29.700 0.312 0.000 0.758 55 E HN 0.370 nan 8.360 nan 0.000 0.467 56 L N 0.638 121.944 121.223 0.138 0.000 1.989 56 L HA -0.240 4.100 4.340 0.000 0.000 0.211 56 L C 2.423 179.344 176.870 0.085 0.000 1.071 56 L CA 1.123 56.023 54.840 0.101 0.000 0.749 56 L CB -0.370 41.733 42.059 0.073 0.000 0.890 56 L HN 0.197 nan 8.230 nan 0.000 0.431 57 L N -1.252 120.018 121.223 0.079 0.000 2.012 57 L HA -0.291 4.049 4.340 0.000 0.000 0.210 57 L C 2.721 179.651 176.870 0.099 0.000 1.073 57 L CA 1.334 56.221 54.840 0.077 0.000 0.748 57 L CB -0.655 41.432 42.059 0.047 0.000 0.891 57 L HN 0.442 nan 8.230 nan 0.000 0.431 58 C N -0.287 119.063 119.300 0.085 0.000 2.429 58 C HA -0.135 4.325 4.460 0.000 0.000 0.277 58 C C 2.648 177.671 174.990 0.054 0.000 1.262 58 C CA 0.573 59.637 59.018 0.078 0.000 1.733 58 C CB -0.715 27.045 27.740 0.034 0.000 2.010 58 C HN 0.507 nan 8.230 nan 0.000 0.483 59 E N 0.944 121.154 120.200 0.016 0.000 2.051 59 E HA -0.149 4.201 4.350 0.000 0.000 0.192 59 E C 2.390 179.001 176.600 0.019 0.000 0.991 59 E CA 1.343 57.719 56.400 -0.039 0.000 0.799 59 E CB -0.270 29.426 29.700 -0.006 0.000 0.748 59 E HN 0.637 nan 8.360 nan 0.000 0.449 60 A N 0.915 123.774 122.820 0.065 0.000 1.883 60 A HA -0.222 4.099 4.320 0.000 0.000 0.217 60 A C 2.013 179.690 177.584 0.155 0.000 1.186 60 A CA 1.327 53.428 52.037 0.107 0.000 0.624 60 A CB -0.798 18.264 19.000 0.103 0.000 0.822 60 A HN 0.346 nan 8.150 nan 0.000 0.444 61 F N 0.581 120.549 119.950 0.031 0.000 2.102 61 F HA -0.143 4.384 4.527 0.000 0.000 0.298 61 F C 1.965 177.794 175.800 0.047 0.000 1.105 61 F CA 1.692 59.708 58.000 0.028 0.000 1.239 61 F CB -0.391 38.602 39.000 -0.012 0.000 0.991 61 F HN 0.142 nan 8.300 nan 0.000 0.474 62 L N -0.683 120.481 121.223 -0.097 0.000 2.046 62 L HA -0.254 4.087 4.340 0.000 0.000 0.208 62 L C 2.559 179.331 176.870 -0.163 0.000 1.077 62 L CA 1.790 56.530 54.840 -0.168 0.000 0.747 62 L CB -1.074 40.913 42.059 -0.121 0.000 0.896 62 L HN 0.261 nan 8.230 nan 0.000 0.432 63 H N 0.202 119.146 119.070 -0.210 0.000 2.293 63 H HA -0.155 4.401 4.556 0.000 0.000 0.300 63 H C 2.129 177.346 175.328 -0.185 0.000 1.082 63 H CA 1.782 57.701 56.048 -0.214 0.000 1.308 63 H CB -0.029 29.636 29.762 -0.162 0.000 1.375 63 H HN 0.253 nan 8.280 nan 0.000 0.495 64 A N -0.134 122.513 122.820 -0.289 0.000 1.902 64 A HA -0.144 4.176 4.320 0.000 0.000 0.217 64 A C 2.383 179.800 177.584 -0.279 0.000 1.181 64 A CA 1.571 53.429 52.037 -0.299 0.000 0.623 64 A CB -1.196 17.731 19.000 -0.122 0.000 0.818 64 A HN 0.549 nan 8.150 nan 0.000 0.443 65 F N 1.157 120.811 119.950 -0.493 0.000 2.128 65 F HA -0.079 4.448 4.527 0.000 0.000 0.295 65 F C 2.570 178.222 175.800 -0.247 0.000 1.100 65 F CA 2.269 60.012 58.000 -0.429 0.000 1.260 65 F CB -0.216 38.384 39.000 -0.666 0.000 1.009 65 F HN 0.319 nan 8.300 nan 0.000 0.476 66 T N -3.773 110.652 114.554 -0.215 0.000 2.985 66 T HA 0.383 4.734 4.350 0.000 0.000 0.254 66 T C 1.570 176.226 174.700 -0.074 0.000 1.021 66 T CA 0.576 62.605 62.100 -0.117 0.000 0.957 66 T CB 0.249 69.197 68.868 0.133 0.000 1.047 66 T HN 0.590 nan 8.240 nan 0.000 0.511 67 G N 1.273 109.923 108.800 -0.251 0.000 2.176 67 G HA2 -0.283 3.678 3.960 0.000 0.000 0.253 67 G HA3 -0.283 3.678 3.960 0.000 0.000 0.253 67 G C -0.075 174.546 174.900 -0.465 0.000 0.979 67 G CA 0.209 45.148 45.100 -0.268 0.000 0.641 67 G HN 0.875 nan 8.290 nan 0.000 0.530 68 Q N 1.318 120.691 119.800 -0.712 0.000 2.263 68 Q HA 0.343 4.684 4.340 0.000 0.000 0.289 68 Q C -2.057 173.611 176.000 -0.554 0.000 1.061 68 Q CA -1.050 54.031 55.803 -1.203 0.000 0.927 68 Q CB 0.567 28.917 28.738 -0.646 0.000 1.154 68 Q HN 0.263 nan 8.270 nan 0.000 0.378 69 P HA -0.043 nan 4.420 nan 0.000 0.269 69 P C -0.849 176.300 177.300 -0.251 0.000 1.209 69 P CA 0.253 63.175 63.100 -0.296 0.000 0.776 69 P CB 0.520 32.048 31.700 -0.286 0.000 0.876 70 L N 4.607 125.666 121.223 -0.273 0.000 2.439 70 L HA 0.362 4.702 4.340 0.000 0.000 0.261 70 L C -1.613 175.184 176.870 -0.121 0.000 1.153 70 L CA -1.859 52.843 54.840 -0.230 0.000 0.808 70 L CB 0.033 41.897 42.059 -0.325 0.000 1.126 70 L HN 0.290 nan 8.230 nan 0.000 0.460 71 P HA 0.127 nan 4.420 nan 0.000 0.279 71 P C -1.539 175.753 177.300 -0.013 0.000 1.239 71 P CA -0.538 62.561 63.100 -0.003 0.000 0.789 71 P CB 0.919 32.663 31.700 0.073 0.000 0.933 72 D N 0.600 120.994 120.400 -0.010 0.000 2.432 72 D HA 0.093 4.733 4.640 0.000 0.000 0.258 72 D C 0.471 176.776 176.300 0.009 0.000 1.146 72 D CA -0.365 53.628 54.000 -0.010 0.000 1.015 72 D CB 0.077 40.867 40.800 -0.017 0.000 1.107 72 D HN 0.088 nan 8.370 nan 0.000 0.529 73 D N -0.324 120.080 120.400 0.006 0.000 2.178 73 D HA -0.086 4.554 4.640 0.000 0.000 0.201 73 D C 1.950 178.259 176.300 0.014 0.000 0.980 73 D CA 1.826 55.833 54.000 0.012 0.000 0.842 73 D CB -0.553 40.251 40.800 0.006 0.000 0.948 73 D HN 0.541 nan 8.370 nan 0.000 0.472 74 A N 0.830 123.656 122.820 0.010 0.000 2.070 74 A HA -0.166 4.154 4.320 0.000 0.000 0.220 74 A C 1.661 179.256 177.584 0.019 0.000 1.159 74 A CA 1.315 53.359 52.037 0.011 0.000 0.656 74 A CB -0.225 18.779 19.000 0.007 0.000 0.800 74 A HN 0.055 nan 8.150 nan 0.000 0.453 75 D N 0.039 120.455 120.400 0.027 0.000 2.178 75 D HA -0.071 4.570 4.640 0.000 0.000 0.202 75 D C 1.543 177.885 176.300 0.069 0.000 0.974 75 D CA 0.979 55.006 54.000 0.045 0.000 0.841 75 D CB -0.124 40.703 40.800 0.046 0.000 0.953 75 D HN 0.493 nan 8.370 nan 0.000 0.478 76 L N 0.312 121.571 121.223 0.062 0.000 2.592 76 L HA 0.084 4.424 4.340 0.000 0.000 0.227 76 L C 0.616 177.496 176.870 0.017 0.000 1.127 76 L CA -0.203 54.674 54.840 0.061 0.000 0.884 76 L CB 0.162 42.262 42.059 0.068 0.000 1.065 76 L HN -0.269 nan 8.230 nan 0.000 0.457 77 R N 1.355 121.864 120.500 0.015 0.000 2.522 77 R HA 0.004 4.344 4.340 0.000 0.000 0.284 77 R C 1.036 177.332 176.300 -0.007 0.000 1.032 77 R CA 0.240 56.341 56.100 0.002 0.000 1.049 77 R CB 0.421 30.724 30.300 0.005 0.000 0.956 77 R HN 0.144 nan 8.270 nan 0.000 0.422 78 K N 2.066 122.454 120.400 -0.020 0.000 2.280 78 K HA -0.157 4.164 4.320 0.000 0.000 0.202 78 K C 1.044 177.636 176.600 -0.013 0.000 1.047 78 K CA 1.337 57.608 56.287 -0.027 0.000 0.942 78 K CB 0.241 32.719 32.500 -0.037 0.000 0.739 78 K HN 0.415 nan 8.250 nan 0.000 0.457 79 E N 0.550 120.746 120.200 -0.006 0.000 2.347 79 E HA -0.074 4.276 4.350 0.000 0.000 0.196 79 E C 0.490 177.094 176.600 0.007 0.000 1.008 79 E CA 0.424 56.825 56.400 0.000 0.000 0.852 79 E CB -0.003 29.697 29.700 0.001 0.000 0.783 79 E HN 0.140 nan 8.360 nan 0.000 0.505 80 R N 0.905 121.411 120.500 0.011 0.000 2.441 80 R HA 0.245 4.586 4.340 0.000 0.000 0.284 80 R C -0.393 175.925 176.300 0.030 0.000 1.070 80 R CA -0.201 55.911 56.100 0.021 0.000 1.047 80 R CB 0.702 31.017 30.300 0.024 0.000 1.016 80 R HN -0.061 nan 8.270 nan 0.000 0.477 81 S N 2.399 118.122 115.700 0.039 0.000 2.558 81 S HA -0.092 4.378 4.470 0.000 0.000 0.288 81 S C -0.310 174.337 174.600 0.079 0.000 1.318 81 S CA -0.060 58.173 58.200 0.054 0.000 1.056 81 S CB 0.616 63.853 63.200 0.063 0.000 0.853 81 S HN 0.601 nan 8.310 nan 0.000 0.505 82 D N 2.557 123.017 120.400 0.100 0.000 2.367 82 D HA 0.165 4.805 4.640 0.000 0.000 0.255 82 D C 0.118 176.546 176.300 0.214 0.000 1.300 82 D CA 0.380 54.476 54.000 0.161 0.000 0.959 82 D CB 0.021 40.920 40.800 0.164 0.000 1.064 82 D HN 0.491 nan 8.370 nan 0.000 0.509 83 E N 1.810 122.117 120.200 0.179 0.000 2.450 83 E HA 0.389 4.739 4.350 0.000 0.000 0.272 83 E C -0.000 176.627 176.600 0.045 0.000 0.967 83 E CA -1.191 55.301 56.400 0.152 0.000 0.818 83 E CB 1.051 30.809 29.700 0.096 0.000 1.401 83 E HN 0.263 nan 8.360 nan 0.000 0.450 84 I N 2.630 123.110 120.570 -0.150 0.000 2.826 84 I HA -0.043 4.128 4.170 0.000 0.000 0.295 84 I C -2.124 173.882 176.117 -0.185 0.000 1.213 84 I CA -0.997 60.039 61.300 -0.441 0.000 1.436 84 I CB -0.295 37.286 38.000 -0.697 0.000 1.348 84 I HN 0.126 nan 8.210 nan 0.000 0.570 85 P HA -0.077 nan 4.420 nan 0.000 0.263 85 P C 0.436 177.695 177.300 -0.067 0.000 1.175 85 P CA 0.171 63.235 63.100 -0.060 0.000 0.761 85 P CB 0.437 32.104 31.700 -0.056 0.000 0.794 86 E N 2.862 123.041 120.200 -0.035 0.000 2.118 86 E HA -0.218 4.132 4.350 0.000 0.000 0.195 86 E C 1.974 178.561 176.600 -0.021 0.000 0.992 86 E CA 1.802 58.187 56.400 -0.025 0.000 0.804 86 E CB -0.646 29.047 29.700 -0.011 0.000 0.741 86 E HN 0.520 nan 8.360 nan 0.000 0.458 87 A N 1.577 124.382 122.820 -0.025 0.000 1.908 87 A HA -0.135 4.186 4.320 0.000 0.000 0.218 87 A C 2.442 180.028 177.584 0.003 0.000 1.181 87 A CA 2.194 54.221 52.037 -0.016 0.000 0.627 87 A CB -0.571 18.412 19.000 -0.028 0.000 0.818 87 A HN 0.284 nan 8.150 nan 0.000 0.445 88 A N 0.080 122.885 122.820 -0.024 0.000 1.873 88 A HA -0.149 4.171 4.320 0.000 0.000 0.215 88 A C 2.075 179.735 177.584 0.126 0.000 1.186 88 A CA 1.704 53.773 52.037 0.054 0.000 0.616 88 A CB -0.467 18.473 19.000 -0.101 0.000 0.823 88 A HN 0.570 nan 8.150 nan 0.000 0.442 89 K N -0.509 119.890 120.400 -0.002 0.000 2.074 89 K HA -0.223 4.097 4.320 0.000 0.000 0.209 89 K C 2.015 178.616 176.600 0.001 0.000 1.048 89 K CA 1.624 57.898 56.287 -0.022 0.000 0.926 89 K CB -0.148 32.329 32.500 -0.038 0.000 0.713 89 K HN 0.458 nan 8.250 nan 0.000 0.444 90 E N 1.388 121.597 120.200 0.015 0.000 2.072 90 E HA -0.109 4.241 4.350 0.000 0.000 0.191 90 E C 1.805 178.418 176.600 0.022 0.000 0.985 90 E CA 1.068 57.475 56.400 0.013 0.000 0.801 90 E CB -0.141 29.567 29.700 0.013 0.000 0.750 90 E HN 0.250 nan 8.360 nan 0.000 0.452 91 I N -0.096 120.519 120.570 0.074 0.000 2.286 91 I HA -0.288 3.883 4.170 0.000 0.000 0.248 91 I C 2.397 178.493 176.117 -0.035 0.000 1.115 91 I CA 1.013 62.358 61.300 0.075 0.000 1.392 91 I CB -0.243 37.907 38.000 0.250 0.000 1.065 91 I HN 0.182 nan 8.210 nan 0.000 0.418 92 M N -0.153 119.411 119.600 -0.060 0.000 2.082 92 M HA -0.259 4.221 4.480 0.000 0.000 0.258 92 M C 2.483 178.683 176.300 -0.167 0.000 1.069 92 M CA 1.952 57.112 55.300 -0.234 0.000 1.102 92 M CB -0.503 31.949 32.600 -0.247 0.000 1.336 92 M HN 0.098 nan 8.290 nan 0.000 0.404 93 R N -0.070 120.377 120.500 -0.089 0.000 2.080 93 R HA -0.189 4.152 4.340 0.000 0.000 0.236 93 R C 2.229 178.491 176.300 -0.063 0.000 1.137 93 R CA 1.823 57.886 56.100 -0.061 0.000 0.943 93 R CB -0.552 29.729 30.300 -0.032 0.000 0.846 93 R HN 0.473 nan 8.270 nan 0.000 0.431 94 E N 0.255 120.421 120.200 -0.057 0.000 2.118 94 E HA -0.195 4.156 4.350 0.000 0.000 0.195 94 E C 1.420 177.974 176.600 -0.077 0.000 0.992 94 E CA 1.085 57.454 56.400 -0.051 0.000 0.804 94 E CB 0.165 29.844 29.700 -0.034 0.000 0.741 94 E HN 0.176 nan 8.360 nan 0.000 0.458 95 M N -0.620 118.907 119.600 -0.123 0.000 2.659 95 M HA 0.096 4.577 4.480 0.000 0.000 0.243 95 M C 1.320 177.538 176.300 -0.137 0.000 1.111 95 M CA 1.026 56.233 55.300 -0.157 0.000 1.070 95 M CB -0.179 32.264 32.600 -0.262 0.000 1.525 95 M HN 0.306 nan 8.290 nan 0.000 0.517 96 G N 1.718 110.455 108.800 -0.105 0.000 2.147 96 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 96 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 96 G C 0.061 174.916 174.900 -0.076 0.000 1.005 96 G CA -0.147 44.909 45.100 -0.074 0.000 0.713 96 G HN 0.490 nan 8.290 nan 0.000 0.515 97 I N 0.843 121.337 120.570 -0.127 0.000 2.330 97 I HA 0.222 4.392 4.170 0.000 0.000 0.289 97 I C 0.323 176.402 176.117 -0.063 0.000 1.001 97 I CA -1.066 60.161 61.300 -0.123 0.000 1.193 97 I CB 1.351 39.131 38.000 -0.367 0.000 1.345 97 I HN 0.091 nan 8.210 nan 0.000 0.461 98 N N 9.742 128.461 118.700 0.032 0.000 2.427 98 N HA 0.090 4.830 4.740 0.000 0.000 0.269 98 N C -1.586 173.979 175.510 0.091 0.000 1.235 98 N CA -1.833 51.250 53.050 0.055 0.000 0.934 98 N CB 0.914 39.448 38.487 0.079 0.000 1.121 98 N HN 0.287 nan 8.380 nan 0.000 0.480 99 P HA -0.075 nan 4.420 nan 0.000 0.222 99 P C 0.296 177.680 177.300 0.141 0.000 1.147 99 P CA 1.047 64.178 63.100 0.052 0.000 0.790 99 P CB 0.472 32.157 31.700 -0.026 0.000 0.780 100 E N -0.674 119.598 120.200 0.120 0.000 2.358 100 E HA -0.049 4.301 4.350 0.000 0.000 0.195 100 E C 1.623 178.318 176.600 0.158 0.000 1.010 100 E CA 1.388 57.864 56.400 0.127 0.000 0.856 100 E CB -0.886 28.863 29.700 0.083 0.000 0.795 100 E HN 0.407 nan 8.360 nan 0.000 0.504 101 T N -3.700 110.967 114.554 0.188 0.000 3.040 101 T HA 0.020 4.370 4.350 0.000 0.000 0.266 101 T C 0.341 175.190 174.700 0.248 0.000 1.005 101 T CA -0.614 61.592 62.100 0.176 0.000 0.906 101 T CB -0.281 68.662 68.868 0.126 0.000 1.082 101 T HN 0.225 nan 8.240 nan 0.000 0.531 102 W N 3.094 124.470 121.300 0.126 0.000 2.295 102 W HA 0.190 4.851 4.660 0.000 0.000 0.335 102 W C -0.835 175.852 176.519 0.280 0.000 1.351 102 W CA 0.157 57.604 57.345 0.171 0.000 1.273 102 W CB 0.349 29.901 29.460 0.154 0.000 1.214 102 W HN 0.286 nan 8.180 nan 0.000 0.563 103 E N 5.619 125.494 120.200 -0.540 0.000 2.200 103 E HA 0.206 4.556 4.350 0.000 0.000 0.283 103 E C -0.947 175.409 176.600 -0.405 0.000 1.015 103 E CA -0.248 55.917 56.400 -0.392 0.000 0.819 103 E CB 1.204 30.684 29.700 -0.366 0.000 1.081 103 E HN 0.410 nan 8.360 nan 0.000 0.397 104 Y N 0.000 120.198 120.300 -0.171 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 104 Y CB 0.000 38.574 38.460 0.190 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758