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 2qov_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 1.757 122.262 120.500 0.009 0.000 3.246 3 R HA -0.138 4.202 4.340 -0.000 0.000 0.260 3 R C -0.314 175.989 176.300 0.004 0.000 1.034 3 R CA 0.607 56.709 56.100 0.003 0.000 0.691 3 R CB -2.079 28.220 30.300 -0.001 0.000 1.186 3 R HN 0.426 nan 8.270 nan 0.000 0.416 4 V N -3.159 116.761 119.914 0.010 0.000 3.438 4 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 4 V C 1.465 177.565 176.094 0.011 0.000 1.148 4 V CA -0.039 62.268 62.300 0.011 0.000 0.994 4 V CB 1.350 33.182 31.823 0.015 0.000 1.236 4 V HN 0.384 nan 8.190 nan 0.000 0.455 5 C N -1.015 118.293 119.300 0.012 0.000 2.504 5 C HA 0.116 4.576 4.460 -0.000 0.000 0.279 5 C C 2.312 177.314 174.990 0.020 0.000 1.358 5 C CA 1.411 60.437 59.018 0.014 0.000 1.747 5 C CB -0.780 26.967 27.740 0.010 0.000 2.037 5 C HN 1.143 nan 8.230 nan 0.000 0.503 6 Q N -1.517 118.293 119.800 0.017 0.000 2.374 6 Q HA -0.313 4.027 4.340 -0.000 0.000 0.154 6 Q C 1.172 177.169 176.000 -0.005 0.000 1.717 6 Q CA 2.087 57.900 55.803 0.016 0.000 1.142 6 Q CB -1.494 27.264 28.738 0.034 0.000 1.099 6 Q HN 0.549 nan 8.270 nan 0.000 0.912 7 V N -0.384 119.523 119.914 -0.012 0.000 3.125 7 V HA 0.076 4.196 4.120 -0.000 0.000 0.249 7 V C 1.634 177.708 176.094 -0.033 0.000 1.113 7 V CA 2.283 64.558 62.300 -0.042 0.000 1.106 7 V CB 0.728 32.517 31.823 -0.057 0.000 0.768 7 V HN 0.671 nan 8.190 nan 0.000 0.468 8 T N -4.689 109.856 114.554 -0.015 0.000 2.969 8 T HA 0.350 4.700 4.350 -0.000 0.000 0.258 8 T C 1.518 176.216 174.700 -0.004 0.000 0.962 8 T CA 1.113 63.206 62.100 -0.012 0.000 0.903 8 T CB 0.894 69.758 68.868 -0.007 0.000 1.177 8 T HN 1.337 nan 8.240 nan 0.000 0.511 9 G N 1.974 110.774 108.800 0.001 0.000 2.175 9 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 9 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 9 G C 0.006 174.911 174.900 0.009 0.000 0.982 9 G CA -0.046 45.057 45.100 0.005 0.000 0.641 9 G HN 0.656 nan 8.290 nan 0.000 0.527 10 K N 0.793 121.199 120.400 0.009 0.000 2.550 10 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 10 K C 0.803 177.413 176.600 0.016 0.000 0.987 10 K CA 0.703 56.998 56.287 0.013 0.000 1.048 10 K CB 0.293 32.800 32.500 0.012 0.000 0.879 10 K HN 0.469 nan 8.250 nan 0.000 0.491 11 R N 2.261 122.774 120.500 0.023 0.000 2.836 11 R HA 0.368 4.708 4.340 -0.000 0.000 0.269 11 R C -2.509 173.814 176.300 0.039 0.000 1.010 11 R CA -1.944 54.170 56.100 0.024 0.000 0.930 11 R CB 1.544 31.857 30.300 0.020 0.000 1.218 11 R HN 0.465 nan 8.270 nan 0.000 0.473 12 P HA 0.097 nan 4.420 nan 0.000 0.276 12 P C -0.529 176.800 177.300 0.048 0.000 1.253 12 P CA -0.149 62.980 63.100 0.049 0.000 0.766 12 P CB 0.877 32.590 31.700 0.022 0.000 0.845 13 V N 2.594 122.564 119.914 0.094 0.000 2.630 13 V HA 0.496 4.616 4.120 -0.000 0.000 0.305 13 V C 0.950 177.052 176.094 0.012 0.000 1.046 13 V CA -0.687 61.664 62.300 0.085 0.000 0.934 13 V CB 1.311 33.224 31.823 0.151 0.000 1.003 13 V HN 0.636 nan 8.190 nan 0.000 0.451 14 T N 0.133 114.666 114.554 -0.036 0.000 2.874 14 T HA 0.827 5.177 4.350 -0.000 0.000 0.281 14 T C 0.201 174.825 174.700 -0.126 0.000 0.994 14 T CA -0.079 61.936 62.100 -0.141 0.000 1.015 14 T CB 1.562 70.376 68.868 -0.089 0.000 1.028 14 T HN 1.608 nan 8.240 nan 0.000 0.523 15 G N 0.614 109.280 108.800 -0.224 0.000 2.442 15 G HA2 0.384 4.344 3.960 -0.000 0.000 0.296 15 G HA3 0.384 4.344 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 -1.162 43.884 45.100 -0.091 0.000 0.828 15 G HN 0.733 nan 8.290 nan 0.000 0.571 16 N N 1.245 119.940 118.700 -0.009 0.000 2.518 16 N HA 0.064 4.804 4.740 -0.000 0.000 0.266 16 N C 0.931 176.457 175.510 0.028 0.000 1.196 16 N CA -0.540 52.507 53.050 -0.006 0.000 0.947 16 N CB 1.565 40.059 38.487 0.012 0.000 1.098 16 N HN 0.564 nan 8.380 nan 0.000 0.450 17 N N 1.623 120.329 118.700 0.011 0.000 2.354 17 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 17 N C -0.091 175.452 175.510 0.053 0.000 1.021 17 N CA 0.239 53.316 53.050 0.045 0.000 0.887 17 N CB -0.065 38.435 38.487 0.023 0.000 0.974 17 N HN 0.552 nan 8.380 nan 0.000 0.437 18 R N 1.299 121.819 120.500 0.034 0.000 2.965 18 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 18 R C -0.203 176.114 176.300 0.028 0.000 0.861 18 R CA 0.476 56.592 56.100 0.026 0.000 0.614 18 R CB -1.466 28.849 30.300 0.025 0.000 1.229 18 R HN 0.367 nan 8.270 nan 0.000 0.503 19 S N 0.097 115.819 115.700 0.037 0.000 2.641 19 S HA -0.003 4.467 4.470 -0.000 0.000 0.251 19 S C 0.655 175.294 174.600 0.064 0.000 1.332 19 S CA -0.238 57.997 58.200 0.059 0.000 0.968 19 S CB 0.530 63.768 63.200 0.064 0.000 0.987 19 S HN 0.599 nan 8.310 nan 0.000 0.587 20 H N 0.190 119.268 119.070 0.014 0.000 2.935 20 H HA 0.328 4.884 4.556 -0.000 0.000 0.376 20 H C 1.440 176.774 175.328 0.010 0.000 1.307 20 H CA 1.580 57.635 56.048 0.012 0.000 1.442 20 H CB -0.080 29.689 29.762 0.010 0.000 1.427 20 H HN 1.232 nan 8.280 nan 0.000 0.615 21 A N 1.870 124.677 122.820 -0.022 0.000 2.861 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.261 21 A C 1.207 178.784 177.584 -0.013 0.000 1.351 21 A CA 0.862 52.925 52.037 0.043 0.000 0.904 21 A CB -2.335 16.736 19.000 0.118 0.000 1.076 21 A HN 0.881 nan 8.150 nan 0.000 0.729 22 L N -2.425 118.762 121.223 -0.061 0.000 3.839 22 L HA -0.240 4.100 4.340 -0.000 0.000 0.416 22 L C 0.111 176.976 176.870 -0.008 0.000 1.195 22 L CA 0.747 55.564 54.840 -0.038 0.000 0.946 22 L CB -1.862 40.175 42.059 -0.037 0.000 1.891 22 L HN 0.750 nan 8.230 nan 0.000 0.963 23 N N 1.625 120.330 118.700 0.008 0.000 2.415 23 N HA 0.450 5.190 4.740 -0.000 0.000 0.250 23 N C 0.475 175.993 175.510 0.013 0.000 1.127 23 N CA 0.586 53.645 53.050 0.015 0.000 0.945 23 N CB 1.233 39.736 38.487 0.027 0.000 1.196 23 N HN 0.362 nan 8.380 nan 0.000 0.499 24 A N 2.218 125.043 122.820 0.007 0.000 2.354 24 A HA 0.574 4.894 4.320 -0.000 0.000 0.269 24 A C 0.320 177.904 177.584 0.001 0.000 1.109 24 A CA -0.283 51.757 52.037 0.006 0.000 0.800 24 A CB 0.269 19.271 19.000 0.003 0.000 1.045 24 A HN 0.569 nan 8.150 nan 0.000 0.489 25 T N 0.597 115.149 114.554 -0.004 0.000 3.335 25 T HA 0.375 4.725 4.350 -0.000 0.000 0.321 25 T C -0.851 173.828 174.700 -0.034 0.000 0.960 25 T CA -1.117 60.975 62.100 -0.014 0.000 1.034 25 T CB 0.839 69.702 68.868 -0.009 0.000 1.040 25 T HN 0.537 nan 8.240 nan 0.000 0.454 26 K N 2.856 123.231 120.400 -0.043 0.000 2.491 26 K HA 0.084 4.404 4.320 -0.000 0.000 0.279 26 K C 0.992 177.531 176.600 -0.101 0.000 1.026 26 K CA 0.223 56.467 56.287 -0.071 0.000 1.070 26 K CB 1.067 33.532 32.500 -0.058 0.000 0.887 26 K HN 0.980 nan 8.250 nan 0.000 0.481 27 R N 2.068 122.464 120.500 -0.174 0.000 3.372 27 R HA 0.140 4.480 4.340 -0.000 0.000 0.150 27 R C -0.141 175.966 176.300 -0.323 0.000 0.739 27 R CA -0.118 55.855 56.100 -0.212 0.000 1.041 27 R CB 0.234 30.416 30.300 -0.196 0.000 1.530 27 R HN 0.731 nan 8.270 nan 0.000 0.534 28 R N -0.174 119.958 120.500 -0.614 0.000 4.133 28 R HA -0.122 4.218 4.340 -0.000 0.000 0.372 28 R C -1.774 173.997 176.300 -0.882 0.000 0.292 28 R CA 0.393 56.056 56.100 -0.728 0.000 1.200 28 R CB -1.422 28.702 30.300 -0.293 0.000 1.259 28 R HN 0.186 nan 8.270 nan 0.000 0.452 29 F N 1.105 121.056 119.950 0.001 0.000 2.613 29 F HA 0.772 5.299 4.527 -0.000 0.000 0.314 29 F C -0.117 175.682 175.800 -0.002 0.000 1.075 29 F CA -1.045 56.956 58.000 0.001 0.000 0.945 29 F CB 1.535 40.537 39.000 0.003 0.000 1.310 29 F HN 0.561 nan 8.300 nan 0.000 0.467 30 L N -0.678 120.655 121.223 0.184 0.000 2.371 30 L HA 0.873 5.213 4.340 -0.000 0.000 0.262 30 L C -2.772 174.137 176.870 0.065 0.000 1.006 30 L CA -2.185 52.710 54.840 0.092 0.000 0.818 30 L CB 0.775 42.859 42.059 0.043 0.000 1.354 30 L HN 0.295 nan 8.230 nan 0.000 0.415 31 P HA 0.189 nan 4.420 nan 0.000 0.286 31 P C -0.048 177.228 177.300 -0.040 0.000 1.278 31 P CA -0.428 62.673 63.100 0.002 0.000 0.785 31 P CB 0.421 32.117 31.700 -0.008 0.000 1.269 32 N N -1.213 117.443 118.700 -0.074 0.000 2.387 32 N HA 0.029 4.769 4.740 -0.000 0.000 0.176 32 N C -0.237 174.872 175.510 -0.669 0.000 1.022 32 N CA 0.295 53.225 53.050 -0.201 0.000 0.883 32 N CB -0.414 38.119 38.487 0.077 0.000 1.019 32 N HN 0.183 nan 8.380 nan 0.000 0.435 33 L N 2.401 123.420 121.223 -0.339 0.000 4.531 33 L HA -0.225 4.115 4.340 -0.000 0.000 0.574 33 L C 0.415 177.020 176.870 -0.441 0.000 0.992 33 L CA 0.993 55.678 54.840 -0.258 0.000 0.609 33 L CB -1.472 40.515 42.059 -0.119 0.000 0.455 33 L HN 0.351 nan 8.230 nan 0.000 1.107 34 H N 1.281 120.388 119.070 0.062 0.000 3.233 34 H HA 0.248 4.804 4.556 -0.000 0.000 0.263 34 H C 0.906 176.270 175.328 0.059 0.000 1.168 34 H CA 0.517 56.597 56.048 0.052 0.000 1.159 34 H CB 0.804 30.595 29.762 0.048 0.000 1.593 34 H HN 0.943 nan 8.280 nan 0.000 0.580 35 S N 0.850 116.651 115.700 0.168 0.000 3.098 35 S HA -0.223 4.247 4.470 -0.000 0.000 0.854 35 S C -0.754 173.934 174.600 0.147 0.000 1.004 35 S CA 0.342 58.631 58.200 0.149 0.000 1.292 35 S CB -1.306 61.948 63.200 0.090 0.000 0.932 35 S HN 0.763 nan 8.310 nan 0.000 0.283 36 H N 2.910 121.995 119.070 0.025 0.000 2.797 36 H HA 0.720 5.276 4.556 -0.000 0.000 0.372 36 H C -0.053 175.137 175.328 -0.231 0.000 1.168 36 H CA -1.101 54.828 56.048 -0.200 0.000 1.163 36 H CB 1.095 30.559 29.762 -0.497 0.000 1.778 36 H HN 0.666 nan 8.280 nan 0.000 0.551 37 R N 3.913 123.816 120.500 -0.995 0.000 2.296 37 R HA 0.148 4.488 4.340 -0.000 0.000 0.327 37 R C -1.175 174.970 176.300 -0.257 0.000 1.137 37 R CA -0.256 55.507 56.100 -0.562 0.000 1.020 37 R CB -0.857 28.991 30.300 -0.754 0.000 1.110 37 R HN 0.383 nan 8.270 nan 0.000 0.499 38 F N 1.739 121.919 119.950 0.382 0.000 2.394 38 F HA 0.208 4.735 4.527 -0.000 0.000 0.340 38 F C 0.806 177.015 175.800 0.680 0.000 1.105 38 F CA -0.510 57.812 58.000 0.537 0.000 1.124 38 F CB 0.999 40.197 39.000 0.330 0.000 1.145 38 F HN 0.370 nan 8.300 nan 0.000 0.505 39 W N 6.476 128.019 121.300 0.406 0.000 2.228 39 W HA 0.346 5.006 4.660 -0.000 0.000 0.364 39 W C 0.757 177.261 176.519 -0.024 0.000 0.917 39 W CA -0.848 56.387 57.345 -0.182 0.000 1.513 39 W CB 1.066 30.143 29.460 -0.638 0.000 1.494 39 W HN 0.559 nan 8.180 nan 0.000 0.346 40 V N 1.675 121.482 119.914 -0.177 0.000 2.453 40 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 40 V C 1.811 177.568 176.094 -0.562 0.000 1.068 40 V CA 2.350 64.489 62.300 -0.268 0.000 1.070 40 V CB -0.393 31.337 31.823 -0.155 0.000 0.664 40 V HN 0.759 nan 8.190 nan 0.000 0.461 41 E N 0.858 120.306 120.200 -1.253 0.000 4.665 41 E HA -0.447 3.903 4.350 -0.000 0.000 0.181 41 E C 1.831 178.060 176.600 -0.619 0.000 1.307 41 E CA 3.111 58.745 56.400 -1.276 0.000 2.299 41 E CB -1.945 27.303 29.700 -0.753 0.000 1.862 41 E HN 1.000 nan 8.360 nan 0.000 0.373 42 S N 0.578 116.052 115.700 -0.377 0.000 2.365 42 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 42 S C 1.866 176.348 174.600 -0.197 0.000 1.039 42 S CA 2.108 60.178 58.200 -0.217 0.000 1.033 42 S CB -0.349 62.764 63.200 -0.145 0.000 0.887 42 S HN 0.474 nan 8.310 nan 0.000 0.447 43 E N 0.497 120.566 120.200 -0.218 0.000 2.489 43 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 43 E C 0.073 176.556 176.600 -0.196 0.000 1.057 43 E CA -0.038 56.276 56.400 -0.144 0.000 0.866 43 E CB -0.024 29.639 29.700 -0.062 0.000 0.916 43 E HN 0.303 nan 8.360 nan 0.000 0.500 44 K N 0.435 120.594 120.400 -0.401 0.000 3.130 44 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 44 K C -0.555 175.873 176.600 -0.287 0.000 1.145 44 K CA 0.713 56.729 56.287 -0.453 0.000 0.831 44 K CB -1.231 31.211 32.500 -0.096 0.000 1.226 44 K HN 0.166 nan 8.250 nan 0.000 0.478 45 R N -0.302 120.019 120.500 -0.299 0.000 2.562 45 R HA 0.362 4.702 4.340 -0.000 0.000 0.298 45 R C -0.496 176.009 176.300 0.341 0.000 0.961 45 R CA -0.604 55.578 56.100 0.136 0.000 0.881 45 R CB 0.510 30.886 30.300 0.126 0.000 1.159 45 R HN 0.134 nan 8.270 nan 0.000 0.450 46 F N 6.076 126.382 119.950 0.594 0.000 2.833 46 F HA 0.074 4.601 4.527 -0.000 0.000 0.327 46 F C 0.677 176.670 175.800 0.321 0.000 1.184 46 F CA -0.870 57.479 58.000 0.580 0.000 1.328 46 F CB 0.460 39.668 39.000 0.347 0.000 1.440 46 F HN 0.318 nan 8.300 nan 0.000 0.569 47 V N -0.082 120.134 119.914 0.504 0.000 2.953 47 V HA -0.010 4.110 4.120 -0.000 0.000 0.304 47 V C 0.126 176.455 176.094 0.391 0.000 1.138 47 V CA 0.197 62.735 62.300 0.396 0.000 1.266 47 V CB 1.011 33.078 31.823 0.406 0.000 0.923 47 V HN 0.355 nan 8.190 nan 0.000 0.505 48 T N 6.487 121.215 114.554 0.289 0.000 2.841 48 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 48 T C -0.858 173.990 174.700 0.246 0.000 0.991 48 T CA -0.740 61.503 62.100 0.238 0.000 0.966 48 T CB 0.520 69.447 68.868 0.098 0.000 0.962 48 T HN 0.875 nan 8.240 nan 0.000 0.438 49 L N 3.538 124.946 121.223 0.308 0.000 2.386 49 L HA 0.644 4.984 4.340 -0.000 0.000 0.271 49 L C 0.366 177.369 176.870 0.222 0.000 0.993 49 L CA -1.351 53.630 54.840 0.236 0.000 0.819 49 L CB 1.930 44.106 42.059 0.195 0.000 1.294 49 L HN 0.529 nan 8.230 nan 0.000 0.414 50 R N 2.110 122.698 120.500 0.146 0.000 2.824 50 R HA 0.318 4.658 4.340 -0.000 0.000 0.240 50 R C -0.973 175.399 176.300 0.119 0.000 1.548 50 R CA -0.127 56.042 56.100 0.116 0.000 1.119 50 R CB -0.206 30.137 30.300 0.071 0.000 1.189 50 R HN 0.537 nan 8.270 nan 0.000 0.596 51 V N 2.788 122.811 119.914 0.182 0.000 2.716 51 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 51 V C 0.297 176.469 176.094 0.130 0.000 1.053 51 V CA -0.583 61.822 62.300 0.175 0.000 0.984 51 V CB 1.863 33.873 31.823 0.313 0.000 1.021 51 V HN 0.815 nan 8.190 nan 0.000 0.467 52 S N 2.143 117.895 115.700 0.086 0.000 2.704 52 S HA 0.859 5.329 4.470 -0.000 0.000 0.305 52 S C 0.098 174.758 174.600 0.101 0.000 1.107 52 S CA -0.277 57.956 58.200 0.056 0.000 0.993 52 S CB 1.608 64.811 63.200 0.004 0.000 1.110 52 S HN 1.352 nan 8.310 nan 0.000 0.534 53 A N 1.030 123.921 122.820 0.117 0.000 2.567 53 A HA 0.311 4.631 4.320 -0.000 0.000 0.236 53 A C 1.280 178.900 177.584 0.061 0.000 1.088 53 A CA 0.838 52.937 52.037 0.104 0.000 0.776 53 A CB -0.792 18.270 19.000 0.103 0.000 1.033 53 A HN 1.595 nan 8.150 nan 0.000 0.513 54 K N -1.142 119.285 120.400 0.046 0.000 6.035 54 K HA -0.273 4.046 4.320 -0.000 0.000 0.451 54 K C 1.446 178.061 176.600 0.025 0.000 0.399 54 K CA 2.726 59.029 56.287 0.027 0.000 1.899 54 K CB -2.058 30.453 32.500 0.018 0.000 0.814 54 K HN 1.431 nan 8.250 nan 0.000 0.694 55 G N 0.965 109.785 108.800 0.033 0.000 2.469 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 55 G C 1.367 176.280 174.900 0.022 0.000 1.136 55 G CA 1.355 46.468 45.100 0.021 0.000 0.759 55 G HN 0.509 nan 8.290 nan 0.000 0.562 56 M N -0.388 119.254 119.600 0.070 0.000 2.193 56 M HA 0.100 4.580 4.480 -0.000 0.000 0.265 56 M C 2.723 179.050 176.300 0.045 0.000 1.071 56 M CA 0.860 56.220 55.300 0.100 0.000 1.140 56 M CB 0.013 32.684 32.600 0.118 0.000 1.369 56 M HN 0.120 nan 8.290 nan 0.000 0.423 57 R N -0.619 119.899 120.500 0.030 0.000 2.261 57 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 57 R C 1.780 178.082 176.300 0.003 0.000 1.141 57 R CA 1.095 57.205 56.100 0.016 0.000 1.001 57 R CB -0.330 29.978 30.300 0.012 0.000 0.866 57 R HN 0.323 nan 8.270 nan 0.000 0.468 58 V N 0.347 120.257 119.914 -0.008 0.000 2.426 58 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 58 V C 2.101 178.167 176.094 -0.046 0.000 1.036 58 V CA 0.969 63.252 62.300 -0.028 0.000 1.044 58 V CB -0.229 31.571 31.823 -0.038 0.000 0.688 58 V HN 0.150 nan 8.190 nan 0.000 0.462 59 I N 1.475 122.004 120.570 -0.068 0.000 2.113 59 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 59 I C 2.220 178.311 176.117 -0.043 0.000 1.064 59 I CA 1.961 63.195 61.300 -0.110 0.000 1.320 59 I CB -1.573 36.320 38.000 -0.178 0.000 1.028 59 I HN 0.424 nan 8.210 nan 0.000 0.406 60 D N 0.609 121.012 120.400 0.004 0.000 2.310 60 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 60 D C 2.039 178.340 176.300 0.002 0.000 0.965 60 D CA 0.793 54.805 54.000 0.020 0.000 0.879 60 D CB -0.103 40.718 40.800 0.035 0.000 0.921 60 D HN 0.478 nan 8.370 nan 0.000 0.510 61 K N 0.627 121.021 120.400 -0.010 0.000 2.242 61 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 61 K C 1.687 178.274 176.600 -0.022 0.000 1.050 61 K CA 0.452 56.731 56.287 -0.013 0.000 0.981 61 K CB 0.492 32.984 32.500 -0.013 0.000 0.795 61 K HN -0.096 nan 8.250 nan 0.000 0.477 62 K N -1.244 119.135 120.400 -0.035 0.000 2.309 62 K HA 0.255 4.575 4.320 -0.000 0.000 0.210 62 K C -0.301 176.269 176.600 -0.050 0.000 1.114 62 K CA 0.464 56.725 56.287 -0.043 0.000 0.912 62 K CB 1.430 33.898 32.500 -0.053 0.000 1.198 62 K HN 0.181 nan 8.250 nan 0.000 0.471 63 G N 0.548 109.307 108.800 -0.069 0.000 2.462 63 G HA2 0.000 3.960 3.960 -0.000 0.000 0.424 63 G HA3 0.000 3.960 3.960 -0.000 0.000 0.424 63 G C -0.002 174.821 174.900 -0.127 0.000 1.573 63 G CA -0.920 44.135 45.100 -0.076 0.000 0.913 63 G HN 0.002 nan 8.290 nan 0.000 0.672 64 I N 1.039 121.525 120.570 -0.140 0.000 2.185 64 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 64 I C 2.551 178.541 176.117 -0.211 0.000 1.088 64 I CA 2.414 63.579 61.300 -0.224 0.000 1.347 64 I CB -0.209 37.706 38.000 -0.142 0.000 1.041 64 I HN 0.711 nan 8.210 nan 0.000 0.415 65 D N -0.412 119.901 120.400 -0.145 0.000 2.162 65 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 65 D C 1.931 178.167 176.300 -0.106 0.000 0.967 65 D CA 1.544 55.472 54.000 -0.120 0.000 0.840 65 D CB -0.999 39.749 40.800 -0.086 0.000 0.972 65 D HN 0.312 nan 8.370 nan 0.000 0.482 66 T N 0.971 115.467 114.554 -0.097 0.000 2.833 66 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 66 T C 2.255 176.898 174.700 -0.095 0.000 1.054 66 T CA 0.866 62.919 62.100 -0.079 0.000 1.135 66 T CB -0.153 68.675 68.868 -0.067 0.000 0.869 66 T HN 0.037 nan 8.240 nan 0.000 0.466 67 V N 1.338 121.170 119.914 -0.136 0.000 2.256 67 V HA -0.000 4.120 4.120 -0.000 0.000 0.240 67 V C 2.468 178.460 176.094 -0.171 0.000 1.036 67 V CA 1.161 63.367 62.300 -0.156 0.000 1.008 67 V CB -0.708 30.985 31.823 -0.218 0.000 0.648 67 V HN 0.391 nan 8.190 nan 0.000 0.453 68 L N 0.404 121.480 121.223 -0.245 0.000 2.270 68 L HA -0.257 4.083 4.340 -0.000 0.000 0.217 68 L C 2.682 179.481 176.870 -0.118 0.000 1.107 68 L CA 1.232 55.891 54.840 -0.301 0.000 0.772 68 L CB -0.919 40.859 42.059 -0.468 0.000 0.902 68 L HN 0.414 nan 8.230 nan 0.000 0.439 69 A N 0.787 123.556 122.820 -0.085 0.000 1.870 69 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 69 A C 1.903 179.475 177.584 -0.019 0.000 1.224 69 A CA 2.257 54.273 52.037 -0.036 0.000 0.650 69 A CB -0.677 18.298 19.000 -0.041 0.000 0.836 69 A HN 0.636 nan 8.150 nan 0.000 0.454 70 E N -1.037 119.143 120.200 -0.035 0.000 3.677 70 E HA 0.067 4.417 4.350 -0.000 0.000 0.523 70 E C 1.396 177.991 176.600 -0.009 0.000 0.493 70 E CA 0.198 56.586 56.400 -0.020 0.000 3.274 70 E CB -0.534 29.149 29.700 -0.029 0.000 1.915 70 E HN 0.335 nan 8.360 nan 0.000 0.413 71 L N 1.624 122.836 121.223 -0.019 0.000 3.707 71 L HA -0.451 3.889 4.340 -0.000 0.000 0.053 71 L C 2.517 179.425 176.870 0.063 0.000 4.106 71 L CA 3.446 58.286 54.840 0.001 0.000 0.976 71 L CB -1.645 40.373 42.059 -0.067 0.000 3.354 71 L HN 0.875 nan 8.230 nan 0.000 0.738 72 R N 0.160 120.740 120.500 0.132 0.000 2.103 72 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 72 R C 2.009 178.356 176.300 0.078 0.000 1.142 72 R CA 2.236 58.433 56.100 0.162 0.000 0.960 72 R CB -0.854 29.596 30.300 0.250 0.000 0.858 72 R HN 0.605 nan 8.270 nan 0.000 0.439 73 A N 2.016 124.869 122.820 0.056 0.000 1.908 73 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 73 A C 2.311 179.909 177.584 0.024 0.000 1.181 73 A CA 1.570 53.625 52.037 0.030 0.000 0.627 73 A CB -0.600 18.410 19.000 0.017 0.000 0.818 73 A HN 0.465 nan 8.150 nan 0.000 0.445 74 R N -0.864 119.650 120.500 0.023 0.000 2.280 74 R HA 0.099 4.439 4.340 -0.000 0.000 0.207 74 R C 1.174 177.488 176.300 0.024 0.000 1.043 74 R CA 1.036 57.146 56.100 0.018 0.000 1.006 74 R CB -0.345 29.963 30.300 0.013 0.000 0.885 74 R HN 0.809 nan 8.270 nan 0.000 0.467 75 G N 0.674 109.495 108.800 0.034 0.000 2.141 75 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.231 75 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.231 75 G C -0.135 174.791 174.900 0.043 0.000 0.984 75 G CA 0.241 45.361 45.100 0.033 0.000 0.660 75 G HN 0.506 nan 8.290 nan 0.000 0.525 76 E N 0.885 121.120 120.200 0.058 0.000 2.416 76 E HA 0.489 4.839 4.350 -0.000 0.000 0.254 76 E C 1.772 178.429 176.600 0.096 0.000 1.241 76 E CA -0.038 56.403 56.400 0.069 0.000 0.969 76 E CB 0.509 30.250 29.700 0.069 0.000 0.999 76 E HN 0.335 nan 8.360 nan 0.000 0.481 77 K N 1.060 121.521 120.400 0.101 0.000 3.045 77 K HA -0.024 4.296 4.320 -0.000 0.000 0.355 77 K C 0.241 176.959 176.600 0.197 0.000 1.033 77 K CA 0.208 56.559 56.287 0.106 0.000 1.253 77 K CB -0.689 31.866 32.500 0.092 0.000 1.198 77 K HN 0.753 nan 8.250 nan 0.000 0.487 78 Y N 0.000 120.319 120.300 0.031 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.123 58.100 0.038 0.000 0.000 78 Y CB 0.000 38.480 38.460 0.033 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000