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 2qox_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.605 174.600 0.008 0.000 0.000 2 S CA 0.000 58.206 58.200 0.010 0.000 0.000 2 S CB 0.000 63.208 63.200 0.013 0.000 0.000 3 R N 1.733 122.238 120.500 0.008 0.000 3.223 3 R HA -0.136 4.204 4.340 -0.000 0.000 0.262 3 R C -0.295 176.007 176.300 0.004 0.000 1.052 3 R CA 0.586 56.688 56.100 0.003 0.000 0.700 3 R CB -2.106 28.193 30.300 -0.002 0.000 1.217 3 R HN 0.426 nan 8.270 nan 0.000 0.408 4 V N -3.220 116.700 119.914 0.010 0.000 3.503 4 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 4 V C 1.488 177.589 176.094 0.012 0.000 1.102 4 V CA -0.011 62.296 62.300 0.012 0.000 0.979 4 V CB 1.312 33.144 31.823 0.015 0.000 1.240 4 V HN 0.377 nan 8.190 nan 0.000 0.444 5 C N -1.061 118.247 119.300 0.014 0.000 2.504 5 C HA 0.122 4.582 4.460 -0.000 0.000 0.279 5 C C 2.308 177.311 174.990 0.022 0.000 1.358 5 C CA 1.392 60.419 59.018 0.016 0.000 1.747 5 C CB -0.740 27.007 27.740 0.012 0.000 2.037 5 C HN 1.143 nan 8.230 nan 0.000 0.503 6 Q N -1.545 118.266 119.800 0.018 0.000 2.454 6 Q HA -0.313 4.027 4.340 -0.000 0.000 0.167 6 Q C 1.185 177.183 176.000 -0.005 0.000 2.377 6 Q CA 2.098 57.911 55.803 0.017 0.000 0.877 6 Q CB -1.521 27.239 28.738 0.036 0.000 0.837 6 Q HN 0.536 nan 8.270 nan 0.000 0.783 7 V N -0.323 119.585 119.914 -0.011 0.000 3.125 7 V HA 0.062 4.182 4.120 -0.000 0.000 0.249 7 V C 1.683 177.757 176.094 -0.033 0.000 1.113 7 V CA 2.336 64.611 62.300 -0.042 0.000 1.106 7 V CB 0.667 32.456 31.823 -0.057 0.000 0.768 7 V HN 0.683 nan 8.190 nan 0.000 0.468 8 T N -4.645 109.900 114.554 -0.015 0.000 2.969 8 T HA 0.349 4.699 4.350 -0.000 0.000 0.258 8 T C 1.510 176.208 174.700 -0.004 0.000 0.962 8 T CA 1.118 63.211 62.100 -0.011 0.000 0.903 8 T CB 0.894 69.758 68.868 -0.007 0.000 1.177 8 T HN 1.336 nan 8.240 nan 0.000 0.511 9 G N 1.944 110.744 108.800 0.001 0.000 2.175 9 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 9 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 9 G C -0.010 174.895 174.900 0.009 0.000 0.982 9 G CA -0.067 45.037 45.100 0.006 0.000 0.641 9 G HN 0.648 nan 8.290 nan 0.000 0.527 10 K N 0.779 121.185 120.400 0.010 0.000 2.511 10 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 10 K C 0.812 177.422 176.600 0.017 0.000 1.008 10 K CA 0.660 56.956 56.287 0.014 0.000 1.050 10 K CB 0.315 32.824 32.500 0.014 0.000 0.889 10 K HN 0.464 nan 8.250 nan 0.000 0.484 11 R N 2.305 122.819 120.500 0.023 0.000 2.867 11 R HA 0.372 4.712 4.340 -0.000 0.000 0.268 11 R C -2.501 173.822 176.300 0.039 0.000 1.014 11 R CA -1.950 54.165 56.100 0.025 0.000 0.946 11 R CB 1.515 31.827 30.300 0.020 0.000 1.208 11 R HN 0.463 nan 8.270 nan 0.000 0.477 12 P HA 0.096 nan 4.420 nan 0.000 0.276 12 P C -0.528 176.800 177.300 0.046 0.000 1.253 12 P CA -0.148 62.981 63.100 0.048 0.000 0.766 12 P CB 0.889 32.602 31.700 0.021 0.000 0.845 13 V N 2.561 122.530 119.914 0.092 0.000 2.732 13 V HA 0.512 4.632 4.120 -0.000 0.000 0.310 13 V C 0.933 177.031 176.094 0.006 0.000 1.053 13 V CA -0.691 61.658 62.300 0.082 0.000 0.957 13 V CB 1.336 33.249 31.823 0.150 0.000 1.018 13 V HN 0.642 nan 8.190 nan 0.000 0.452 14 T N 0.014 114.544 114.554 -0.039 0.000 2.902 14 T HA 0.837 5.187 4.350 -0.000 0.000 0.280 14 T C 0.176 174.799 174.700 -0.129 0.000 0.992 14 T CA -0.100 61.914 62.100 -0.144 0.000 1.015 14 T CB 1.581 70.395 68.868 -0.091 0.000 1.044 14 T HN 1.602 nan 8.240 nan 0.000 0.520 15 G N 0.670 109.332 108.800 -0.229 0.000 2.442 15 G HA2 0.390 4.350 3.960 -0.000 0.000 0.296 15 G HA3 0.390 4.350 3.960 -0.000 0.000 0.296 15 G C -1.560 173.273 174.900 -0.112 0.000 1.564 15 G CA -1.159 43.885 45.100 -0.093 0.000 0.828 15 G HN 0.732 nan 8.290 nan 0.000 0.571 16 N N 1.250 119.945 118.700 -0.008 0.000 2.518 16 N HA 0.061 4.801 4.740 -0.000 0.000 0.266 16 N C 0.939 176.466 175.510 0.029 0.000 1.196 16 N CA -0.538 52.509 53.050 -0.005 0.000 0.947 16 N CB 1.570 40.065 38.487 0.013 0.000 1.098 16 N HN 0.567 nan 8.380 nan 0.000 0.450 17 N N 1.650 120.357 118.700 0.012 0.000 2.354 17 N HA -0.117 4.623 4.740 -0.000 0.000 0.179 17 N C -0.089 175.454 175.510 0.054 0.000 1.021 17 N CA 0.250 53.328 53.050 0.046 0.000 0.887 17 N CB -0.065 38.437 38.487 0.024 0.000 0.974 17 N HN 0.552 nan 8.380 nan 0.000 0.437 18 R N 1.281 121.802 120.500 0.034 0.000 2.965 18 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 18 R C -0.181 176.135 176.300 0.028 0.000 0.861 18 R CA 0.478 56.593 56.100 0.026 0.000 0.614 18 R CB -1.475 28.840 30.300 0.025 0.000 1.229 18 R HN 0.373 nan 8.270 nan 0.000 0.503 19 S N 0.012 115.734 115.700 0.037 0.000 2.641 19 S HA -0.005 4.465 4.470 -0.000 0.000 0.251 19 S C 0.659 175.297 174.600 0.063 0.000 1.332 19 S CA -0.230 58.005 58.200 0.059 0.000 0.968 19 S CB 0.517 63.755 63.200 0.064 0.000 0.987 19 S HN 0.595 nan 8.310 nan 0.000 0.587 20 H N 0.149 119.228 119.070 0.014 0.000 2.935 20 H HA 0.334 4.890 4.556 -0.000 0.000 0.376 20 H C 1.442 176.776 175.328 0.010 0.000 1.307 20 H CA 1.564 57.619 56.048 0.012 0.000 1.442 20 H CB -0.064 29.704 29.762 0.010 0.000 1.427 20 H HN 1.226 nan 8.280 nan 0.000 0.615 21 A N 1.852 124.664 122.820 -0.013 0.000 2.861 21 A HA -0.226 4.094 4.320 -0.000 0.000 0.261 21 A C 1.219 178.796 177.584 -0.011 0.000 1.351 21 A CA 0.870 52.935 52.037 0.048 0.000 0.904 21 A CB -2.324 16.748 19.000 0.120 0.000 1.076 21 A HN 0.879 nan 8.150 nan 0.000 0.729 22 L N -2.426 118.762 121.223 -0.058 0.000 3.843 22 L HA -0.239 4.101 4.340 -0.000 0.000 0.411 22 L C 0.109 176.975 176.870 -0.007 0.000 1.205 22 L CA 0.738 55.556 54.840 -0.037 0.000 0.945 22 L CB -1.870 40.167 42.059 -0.037 0.000 1.929 22 L HN 0.754 nan 8.230 nan 0.000 0.934 23 N N 1.617 120.323 118.700 0.009 0.000 2.402 23 N HA 0.449 5.189 4.740 -0.000 0.000 0.252 23 N C 0.467 175.985 175.510 0.013 0.000 1.118 23 N CA 0.596 53.656 53.050 0.015 0.000 0.945 23 N CB 1.244 39.747 38.487 0.027 0.000 1.147 23 N HN 0.358 nan 8.380 nan 0.000 0.495 24 A N 2.245 125.069 122.820 0.007 0.000 2.363 24 A HA 0.575 4.895 4.320 -0.000 0.000 0.270 24 A C 0.316 177.901 177.584 0.001 0.000 1.121 24 A CA -0.308 51.732 52.037 0.006 0.000 0.800 24 A CB 0.276 19.278 19.000 0.004 0.000 1.052 24 A HN 0.575 nan 8.150 nan 0.000 0.493 25 T N 0.606 115.158 114.554 -0.004 0.000 3.335 25 T HA 0.378 4.728 4.350 -0.000 0.000 0.321 25 T C -0.831 173.849 174.700 -0.034 0.000 0.960 25 T CA -1.115 60.976 62.100 -0.014 0.000 1.034 25 T CB 0.830 69.693 68.868 -0.009 0.000 1.040 25 T HN 0.537 nan 8.240 nan 0.000 0.454 26 K N 2.839 123.213 120.400 -0.042 0.000 2.511 26 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 26 K C 0.997 177.537 176.600 -0.100 0.000 1.008 26 K CA 0.235 56.480 56.287 -0.071 0.000 1.050 26 K CB 1.067 33.533 32.500 -0.057 0.000 0.889 26 K HN 0.987 nan 8.250 nan 0.000 0.484 27 R N 1.996 122.392 120.500 -0.173 0.000 3.372 27 R HA 0.143 4.483 4.340 -0.000 0.000 0.150 27 R C -0.176 175.932 176.300 -0.320 0.000 0.739 27 R CA -0.101 55.872 56.100 -0.211 0.000 1.041 27 R CB 0.266 30.448 30.300 -0.196 0.000 1.530 27 R HN 0.736 nan 8.270 nan 0.000 0.534 28 R N -0.169 119.965 120.500 -0.611 0.000 4.313 28 R HA -0.116 4.224 4.340 -0.000 0.000 0.322 28 R C -1.782 173.992 176.300 -0.876 0.000 0.400 28 R CA 0.349 56.014 56.100 -0.724 0.000 1.087 28 R CB -1.436 28.689 30.300 -0.292 0.000 1.290 28 R HN 0.186 nan 8.270 nan 0.000 0.444 29 F N 1.101 121.052 119.950 0.001 0.000 2.613 29 F HA 0.769 5.296 4.527 -0.000 0.000 0.314 29 F C -0.103 175.695 175.800 -0.002 0.000 1.075 29 F CA -1.051 56.950 58.000 0.001 0.000 0.945 29 F CB 1.563 40.565 39.000 0.003 0.000 1.310 29 F HN 0.561 nan 8.300 nan 0.000 0.467 30 L N -0.627 120.706 121.223 0.182 0.000 2.371 30 L HA 0.874 5.214 4.340 -0.000 0.000 0.262 30 L C -2.759 174.150 176.870 0.065 0.000 1.006 30 L CA -2.180 52.715 54.840 0.091 0.000 0.818 30 L CB 0.755 42.839 42.059 0.042 0.000 1.354 30 L HN 0.296 nan 8.230 nan 0.000 0.415 31 P HA 0.186 nan 4.420 nan 0.000 0.286 31 P C -0.056 177.222 177.300 -0.037 0.000 1.278 31 P CA -0.419 62.684 63.100 0.004 0.000 0.785 31 P CB 0.414 32.111 31.700 -0.005 0.000 1.269 32 N N -1.277 117.382 118.700 -0.068 0.000 2.387 32 N HA 0.035 4.775 4.740 -0.000 0.000 0.176 32 N C -0.253 174.860 175.510 -0.661 0.000 1.022 32 N CA 0.269 53.205 53.050 -0.190 0.000 0.883 32 N CB -0.385 38.163 38.487 0.101 0.000 1.019 32 N HN 0.177 nan 8.380 nan 0.000 0.435 33 L N 2.426 123.454 121.223 -0.325 0.000 4.597 33 L HA -0.226 4.114 4.340 -0.000 0.000 0.573 33 L C 0.433 177.043 176.870 -0.435 0.000 0.951 33 L CA 1.006 55.697 54.840 -0.249 0.000 0.522 33 L CB -1.445 40.545 42.059 -0.116 0.000 0.470 33 L HN 0.344 nan 8.230 nan 0.000 1.134 34 H N 1.279 120.386 119.070 0.062 0.000 3.233 34 H HA 0.244 4.800 4.556 -0.000 0.000 0.263 34 H C 0.907 176.270 175.328 0.058 0.000 1.168 34 H CA 0.509 56.588 56.048 0.051 0.000 1.159 34 H CB 0.796 30.586 29.762 0.046 0.000 1.593 34 H HN 0.936 nan 8.280 nan 0.000 0.580 35 S N 0.863 116.663 115.700 0.167 0.000 3.098 35 S HA -0.226 4.244 4.470 -0.000 0.000 0.854 35 S C -0.731 173.955 174.600 0.143 0.000 1.004 35 S CA 0.381 58.669 58.200 0.147 0.000 1.292 35 S CB -1.266 61.987 63.200 0.088 0.000 0.932 35 S HN 0.770 nan 8.310 nan 0.000 0.283 36 H N 2.882 121.961 119.070 0.016 0.000 2.797 36 H HA 0.721 5.277 4.556 -0.000 0.000 0.372 36 H C -0.087 175.092 175.328 -0.248 0.000 1.168 36 H CA -1.115 54.805 56.048 -0.214 0.000 1.163 36 H CB 1.099 30.550 29.762 -0.519 0.000 1.778 36 H HN 0.668 nan 8.280 nan 0.000 0.551 37 R N 3.822 123.696 120.500 -1.043 0.000 2.296 37 R HA 0.151 4.491 4.340 -0.000 0.000 0.327 37 R C -1.185 174.944 176.300 -0.285 0.000 1.137 37 R CA -0.266 55.478 56.100 -0.593 0.000 1.020 37 R CB -0.848 28.986 30.300 -0.777 0.000 1.110 37 R HN 0.379 nan 8.270 nan 0.000 0.499 38 F N 1.777 121.952 119.950 0.375 0.000 2.404 38 F HA 0.206 4.733 4.527 -0.000 0.000 0.345 38 F C 0.801 177.010 175.800 0.681 0.000 1.110 38 F CA -0.534 57.787 58.000 0.535 0.000 1.130 38 F CB 0.989 40.190 39.000 0.335 0.000 1.129 38 F HN 0.370 nan 8.300 nan 0.000 0.500 39 W N 6.522 128.082 121.300 0.434 0.000 2.228 39 W HA 0.344 5.004 4.660 -0.000 0.000 0.364 39 W C 0.767 177.283 176.519 -0.004 0.000 0.917 39 W CA -0.841 56.423 57.345 -0.135 0.000 1.513 39 W CB 1.072 30.188 29.460 -0.573 0.000 1.494 39 W HN 0.559 nan 8.180 nan 0.000 0.346 40 V N 1.733 121.549 119.914 -0.163 0.000 2.568 40 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 40 V C 1.807 177.566 176.094 -0.558 0.000 1.072 40 V CA 2.323 64.467 62.300 -0.259 0.000 1.084 40 V CB -0.381 31.355 31.823 -0.145 0.000 0.676 40 V HN 0.762 nan 8.190 nan 0.000 0.469 41 E N 0.887 120.333 120.200 -1.257 0.000 4.665 41 E HA -0.449 3.901 4.350 -0.000 0.000 0.181 41 E C 1.836 178.062 176.600 -0.623 0.000 1.307 41 E CA 3.129 58.759 56.400 -1.283 0.000 2.299 41 E CB -1.939 27.309 29.700 -0.754 0.000 1.862 41 E HN 0.997 nan 8.360 nan 0.000 0.373 42 S N 0.581 116.054 115.700 -0.378 0.000 2.365 42 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 42 S C 1.866 176.347 174.600 -0.198 0.000 1.039 42 S CA 2.111 60.181 58.200 -0.218 0.000 1.033 42 S CB -0.354 62.759 63.200 -0.145 0.000 0.887 42 S HN 0.475 nan 8.310 nan 0.000 0.447 43 E N 0.509 120.578 120.200 -0.220 0.000 2.489 43 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 43 E C 0.075 176.557 176.600 -0.198 0.000 1.057 43 E CA -0.044 56.269 56.400 -0.146 0.000 0.866 43 E CB -0.023 29.639 29.700 -0.063 0.000 0.916 43 E HN 0.300 nan 8.360 nan 0.000 0.500 44 K N 0.431 120.588 120.400 -0.405 0.000 3.130 44 K HA -0.218 4.102 4.320 -0.000 0.000 0.282 44 K C -0.540 175.891 176.600 -0.280 0.000 1.145 44 K CA 0.714 56.728 56.287 -0.455 0.000 0.831 44 K CB -1.222 31.222 32.500 -0.094 0.000 1.226 44 K HN 0.162 nan 8.250 nan 0.000 0.478 45 R N -0.315 120.010 120.500 -0.292 0.000 2.562 45 R HA 0.363 4.703 4.340 -0.000 0.000 0.298 45 R C -0.494 176.025 176.300 0.365 0.000 0.961 45 R CA -0.602 55.588 56.100 0.149 0.000 0.881 45 R CB 0.512 30.889 30.300 0.128 0.000 1.159 45 R HN 0.134 nan 8.270 nan 0.000 0.450 46 F N 6.043 126.356 119.950 0.606 0.000 2.833 46 F HA 0.075 4.602 4.527 -0.000 0.000 0.327 46 F C 0.671 176.664 175.800 0.322 0.000 1.184 46 F CA -0.871 57.476 58.000 0.579 0.000 1.328 46 F CB 0.478 39.676 39.000 0.329 0.000 1.440 46 F HN 0.316 nan 8.300 nan 0.000 0.569 47 V N -0.009 120.210 119.914 0.509 0.000 2.843 47 V HA -0.003 4.117 4.120 -0.000 0.000 0.305 47 V C 0.120 176.450 176.094 0.393 0.000 1.120 47 V CA 0.212 62.752 62.300 0.400 0.000 1.254 47 V CB 1.031 33.105 31.823 0.418 0.000 0.901 47 V HN 0.357 nan 8.190 nan 0.000 0.503 48 T N 6.598 121.325 114.554 0.289 0.000 2.812 48 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 48 T C -0.846 174.002 174.700 0.247 0.000 0.990 48 T CA -0.742 61.499 62.100 0.235 0.000 0.960 48 T CB 0.524 69.447 68.868 0.091 0.000 0.948 48 T HN 0.875 nan 8.240 nan 0.000 0.438 49 L N 3.554 124.964 121.223 0.311 0.000 2.386 49 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 49 L C 0.381 177.386 176.870 0.225 0.000 0.993 49 L CA -1.351 53.634 54.840 0.242 0.000 0.819 49 L CB 1.926 44.109 42.059 0.207 0.000 1.294 49 L HN 0.530 nan 8.230 nan 0.000 0.414 50 R N 2.105 122.694 120.500 0.148 0.000 2.824 50 R HA 0.313 4.653 4.340 -0.000 0.000 0.240 50 R C -0.966 175.407 176.300 0.122 0.000 1.548 50 R CA -0.132 56.038 56.100 0.117 0.000 1.119 50 R CB -0.221 30.123 30.300 0.072 0.000 1.189 50 R HN 0.535 nan 8.270 nan 0.000 0.596 51 V N 2.746 122.772 119.914 0.187 0.000 2.716 51 V HA 0.326 4.446 4.120 -0.000 0.000 0.304 51 V C 0.300 176.477 176.094 0.138 0.000 1.053 51 V CA -0.577 61.831 62.300 0.182 0.000 0.984 51 V CB 1.853 33.870 31.823 0.323 0.000 1.021 51 V HN 0.806 nan 8.190 nan 0.000 0.467 52 S N 2.159 117.916 115.700 0.095 0.000 2.704 52 S HA 0.857 5.327 4.470 -0.000 0.000 0.305 52 S C 0.103 174.769 174.600 0.110 0.000 1.107 52 S CA -0.282 57.958 58.200 0.068 0.000 0.993 52 S CB 1.608 64.815 63.200 0.012 0.000 1.110 52 S HN 1.356 nan 8.310 nan 0.000 0.534 53 A N 1.079 123.977 122.820 0.129 0.000 2.567 53 A HA 0.295 4.615 4.320 -0.000 0.000 0.236 53 A C 1.293 178.915 177.584 0.064 0.000 1.088 53 A CA 0.876 52.978 52.037 0.109 0.000 0.776 53 A CB -0.806 18.258 19.000 0.107 0.000 1.033 53 A HN 1.598 nan 8.150 nan 0.000 0.513 54 K N -1.152 119.276 120.400 0.048 0.000 6.035 54 K HA -0.277 4.043 4.320 -0.000 0.000 0.451 54 K C 1.462 178.077 176.600 0.026 0.000 0.399 54 K CA 2.752 59.056 56.287 0.028 0.000 1.899 54 K CB -2.061 30.450 32.500 0.019 0.000 0.814 54 K HN 1.454 nan 8.250 nan 0.000 0.694 55 G N 0.989 109.810 108.800 0.035 0.000 2.503 55 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 55 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 55 G C 1.374 176.287 174.900 0.022 0.000 1.131 55 G CA 1.397 46.511 45.100 0.023 0.000 0.756 55 G HN 0.515 nan 8.290 nan 0.000 0.572 56 M N -0.369 119.273 119.600 0.071 0.000 2.156 56 M HA 0.087 4.567 4.480 -0.000 0.000 0.264 56 M C 2.739 179.065 176.300 0.044 0.000 1.067 56 M CA 0.925 56.285 55.300 0.101 0.000 1.131 56 M CB -0.007 32.666 32.600 0.123 0.000 1.368 56 M HN 0.126 nan 8.290 nan 0.000 0.416 57 R N -0.629 119.889 120.500 0.030 0.000 2.261 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 57 R C 1.796 178.097 176.300 0.002 0.000 1.141 57 R CA 1.150 57.259 56.100 0.015 0.000 1.001 57 R CB -0.347 29.960 30.300 0.012 0.000 0.866 57 R HN 0.325 nan 8.270 nan 0.000 0.468 58 V N 0.381 120.290 119.914 -0.009 0.000 2.426 58 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 58 V C 2.099 178.164 176.094 -0.048 0.000 1.036 58 V CA 0.994 63.276 62.300 -0.029 0.000 1.044 58 V CB -0.231 31.568 31.823 -0.039 0.000 0.688 58 V HN 0.154 nan 8.190 nan 0.000 0.462 59 I N 1.454 121.982 120.570 -0.071 0.000 2.113 59 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 59 I C 2.214 178.304 176.117 -0.046 0.000 1.064 59 I CA 1.936 63.167 61.300 -0.115 0.000 1.320 59 I CB -1.584 36.304 38.000 -0.187 0.000 1.028 59 I HN 0.424 nan 8.210 nan 0.000 0.406 60 D N 0.611 121.012 120.400 0.001 0.000 2.310 60 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 60 D C 2.034 178.334 176.300 0.001 0.000 0.965 60 D CA 0.773 54.784 54.000 0.018 0.000 0.879 60 D CB -0.084 40.736 40.800 0.034 0.000 0.921 60 D HN 0.476 nan 8.370 nan 0.000 0.510 61 K N 0.627 121.020 120.400 -0.011 0.000 2.242 61 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 61 K C 1.695 178.282 176.600 -0.023 0.000 1.050 61 K CA 0.436 56.715 56.287 -0.014 0.000 0.981 61 K CB 0.500 32.991 32.500 -0.014 0.000 0.795 61 K HN -0.099 nan 8.250 nan 0.000 0.477 62 K N -1.248 119.130 120.400 -0.036 0.000 2.309 62 K HA 0.253 4.573 4.320 -0.000 0.000 0.210 62 K C -0.310 176.259 176.600 -0.051 0.000 1.114 62 K CA 0.474 56.734 56.287 -0.044 0.000 0.912 62 K CB 1.413 33.880 32.500 -0.054 0.000 1.198 62 K HN 0.179 nan 8.250 nan 0.000 0.471 63 G N 0.591 109.349 108.800 -0.070 0.000 2.462 63 G HA2 0.003 3.963 3.960 -0.000 0.000 0.424 63 G HA3 0.003 3.963 3.960 -0.000 0.000 0.424 63 G C 0.014 174.838 174.900 -0.127 0.000 1.573 63 G CA -0.915 44.139 45.100 -0.077 0.000 0.913 63 G HN 0.002 nan 8.290 nan 0.000 0.672 64 I N 1.131 121.617 120.570 -0.141 0.000 2.143 64 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 64 I C 2.581 178.572 176.117 -0.210 0.000 1.068 64 I CA 2.474 63.639 61.300 -0.224 0.000 1.326 64 I CB -0.220 37.696 38.000 -0.139 0.000 1.028 64 I HN 0.720 nan 8.210 nan 0.000 0.412 65 D N -0.394 119.920 120.400 -0.144 0.000 2.162 65 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 65 D C 1.926 178.161 176.300 -0.108 0.000 0.967 65 D CA 1.608 55.535 54.000 -0.121 0.000 0.840 65 D CB -1.000 39.748 40.800 -0.086 0.000 0.972 65 D HN 0.328 nan 8.370 nan 0.000 0.482 66 T N 0.919 115.414 114.554 -0.098 0.000 2.833 66 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 66 T C 2.251 176.892 174.700 -0.097 0.000 1.054 66 T CA 0.825 62.877 62.100 -0.081 0.000 1.135 66 T CB -0.129 68.698 68.868 -0.068 0.000 0.869 66 T HN 0.042 nan 8.240 nan 0.000 0.466 67 V N 1.282 121.113 119.914 -0.139 0.000 2.273 67 V HA 0.013 4.133 4.120 -0.000 0.000 0.242 67 V C 2.462 178.450 176.094 -0.177 0.000 1.035 67 V CA 1.115 63.320 62.300 -0.159 0.000 1.013 67 V CB -0.679 31.013 31.823 -0.219 0.000 0.652 67 V HN 0.391 nan 8.190 nan 0.000 0.452 68 L N 0.407 121.479 121.223 -0.251 0.000 2.189 68 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 68 L C 2.692 179.482 176.870 -0.132 0.000 1.097 68 L CA 1.235 55.885 54.840 -0.317 0.000 0.764 68 L CB -0.909 40.863 42.059 -0.479 0.000 0.900 68 L HN 0.410 nan 8.230 nan 0.000 0.436 69 A N 0.807 123.572 122.820 -0.091 0.000 1.870 69 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 69 A C 1.899 179.469 177.584 -0.024 0.000 1.224 69 A CA 2.270 54.282 52.037 -0.040 0.000 0.650 69 A CB -0.694 18.280 19.000 -0.044 0.000 0.836 69 A HN 0.636 nan 8.150 nan 0.000 0.454 70 E N -1.046 119.130 120.200 -0.039 0.000 3.677 70 E HA 0.064 4.414 4.350 -0.000 0.000 0.523 70 E C 1.396 177.987 176.600 -0.015 0.000 0.493 70 E CA 0.206 56.592 56.400 -0.024 0.000 3.274 70 E CB -0.532 29.149 29.700 -0.032 0.000 1.915 70 E HN 0.338 nan 8.360 nan 0.000 0.413 71 L N 1.615 122.823 121.223 -0.026 0.000 3.707 71 L HA -0.452 3.888 4.340 -0.000 0.000 0.053 71 L C 2.523 179.427 176.870 0.057 0.000 4.106 71 L CA 3.445 58.281 54.840 -0.008 0.000 0.976 71 L CB -1.648 40.360 42.059 -0.084 0.000 3.354 71 L HN 0.875 nan 8.230 nan 0.000 0.738 72 R N 0.151 120.725 120.500 0.124 0.000 2.103 72 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 72 R C 2.015 178.363 176.300 0.079 0.000 1.142 72 R CA 2.231 58.429 56.100 0.163 0.000 0.960 72 R CB -0.864 29.590 30.300 0.257 0.000 0.858 72 R HN 0.604 nan 8.270 nan 0.000 0.439 73 A N 2.034 124.886 122.820 0.055 0.000 1.908 73 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 73 A C 2.315 179.913 177.584 0.023 0.000 1.181 73 A CA 1.612 53.667 52.037 0.030 0.000 0.627 73 A CB -0.613 18.397 19.000 0.016 0.000 0.818 73 A HN 0.470 nan 8.150 nan 0.000 0.445 74 R N -0.864 119.649 120.500 0.022 0.000 2.316 74 R HA 0.101 4.441 4.340 -0.000 0.000 0.202 74 R C 1.179 177.493 176.300 0.024 0.000 1.029 74 R CA 1.039 57.150 56.100 0.018 0.000 1.018 74 R CB -0.355 29.953 30.300 0.012 0.000 0.888 74 R HN 0.817 nan 8.270 nan 0.000 0.471 75 G N 0.680 109.501 108.800 0.035 0.000 2.141 75 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.231 75 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.231 75 G C -0.133 174.794 174.900 0.044 0.000 0.984 75 G CA 0.249 45.370 45.100 0.035 0.000 0.660 75 G HN 0.508 nan 8.290 nan 0.000 0.525 76 E N 0.881 121.116 120.200 0.059 0.000 2.416 76 E HA 0.485 4.835 4.350 -0.000 0.000 0.254 76 E C 1.778 178.438 176.600 0.099 0.000 1.241 76 E CA -0.031 56.411 56.400 0.070 0.000 0.969 76 E CB 0.509 30.250 29.700 0.068 0.000 0.999 76 E HN 0.335 nan 8.360 nan 0.000 0.481 77 K N 1.097 121.558 120.400 0.103 0.000 3.045 77 K HA -0.033 4.287 4.320 -0.000 0.000 0.355 77 K C 0.263 176.984 176.600 0.202 0.000 1.033 77 K CA 0.238 56.590 56.287 0.109 0.000 1.253 77 K CB -0.709 31.847 32.500 0.093 0.000 1.198 77 K HN 0.757 nan 8.250 nan 0.000 0.487 78 Y N 0.000 120.319 120.300 0.032 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.124 58.100 0.039 0.000 0.000 78 Y CB 0.000 38.481 38.460 0.035 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000