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 1rn1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG ETVGSNSYPH KYNNXEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 c N 0.207 118.784 118.600 -0.038 0.000 2.707 2 c HA 0.636 5.206 4.570 0.000 0.000 0.313 2 c C 0.798 174.850 174.090 -0.064 0.000 1.209 2 c CA -0.395 55.920 56.329 -0.024 0.000 1.635 2 c CB 1.420 43.916 42.510 -0.023 0.000 2.206 2 c HN 0.784 nan 8.230 nan 0.000 0.485 3 D N -0.288 120.081 120.400 -0.053 0.000 2.194 3 D HA 0.019 4.659 4.640 0.000 0.000 0.204 3 D C -0.445 175.482 176.300 -0.622 0.000 0.964 3 D CA 1.717 55.542 54.000 -0.292 0.000 0.846 3 D CB 0.198 40.910 40.800 -0.145 0.000 0.962 3 D HN 0.637 nan 8.370 nan 0.000 0.490 4 Y N -0.657 119.674 120.300 0.051 0.000 2.457 4 Y HA 0.329 4.879 4.550 0.000 0.000 0.343 4 Y C -0.324 175.611 175.900 0.059 0.000 0.994 4 Y CA -0.842 57.297 58.100 0.065 0.000 1.031 4 Y CB 2.307 40.837 38.460 0.116 0.000 1.246 4 Y HN -0.424 nan 8.280 nan 0.000 0.449 5 T N 2.287 116.935 114.554 0.156 0.000 2.864 5 T HA 0.372 4.722 4.350 0.000 0.000 0.299 5 T C -1.078 173.673 174.700 0.085 0.000 1.011 5 T CA -0.463 61.673 62.100 0.060 0.000 0.975 5 T CB 0.076 68.946 68.868 0.005 0.000 0.962 5 T HN 0.642 nan 8.240 nan 0.000 0.448 6 c N 3.969 122.617 118.600 0.080 0.000 2.258 6 c HA 0.791 5.362 4.570 0.000 0.000 0.321 6 c C 1.648 175.767 174.090 0.048 0.000 1.168 6 c CA -0.063 56.330 56.329 0.105 0.000 1.531 6 c CB -0.830 41.814 42.510 0.223 0.000 2.095 6 c HN 1.290 nan 8.230 nan 0.000 0.449 7 G N 4.105 112.930 108.800 0.042 0.000 2.596 7 G HA2 -0.319 3.641 3.960 0.000 0.000 0.304 7 G HA3 -0.319 3.641 3.960 0.000 0.000 0.304 7 G C 1.106 176.002 174.900 -0.006 0.000 1.189 7 G CA 0.762 45.878 45.100 0.025 0.000 0.986 7 G HN 1.202 nan 8.290 nan 0.000 0.548 8 S N 0.733 116.419 115.700 -0.023 0.000 2.535 8 S HA 0.244 4.714 4.470 0.000 0.000 0.214 8 S C 0.678 175.218 174.600 -0.101 0.000 0.980 8 S CA 0.580 58.752 58.200 -0.047 0.000 0.907 8 S CB 0.112 63.291 63.200 -0.034 0.000 0.790 8 S HN 0.649 nan 8.310 nan 0.000 0.510 9 N N 1.716 120.326 118.700 -0.151 0.000 2.530 9 N HA 0.258 4.998 4.740 0.000 0.000 0.273 9 N C -0.999 174.239 175.510 -0.452 0.000 1.173 9 N CA -0.239 52.599 53.050 -0.353 0.000 0.967 9 N CB 1.242 39.461 38.487 -0.447 0.000 1.109 9 N HN 0.331 nan 8.380 nan 0.000 0.453 10 c N 4.125 122.420 118.600 -0.508 0.000 2.293 10 c HA 0.529 5.099 4.570 0.000 0.000 0.323 10 c C -1.252 172.631 174.090 -0.344 0.000 1.240 10 c CA -0.627 55.516 56.329 -0.309 0.000 1.497 10 c CB -1.637 40.781 42.510 -0.154 0.000 2.171 10 c HN 0.539 nan 8.230 nan 0.000 0.465 11 Y N 3.802 124.152 120.300 0.083 0.000 2.377 11 Y HA 0.572 5.122 4.550 0.000 0.000 0.339 11 Y C 0.854 176.840 175.900 0.144 0.000 1.011 11 Y CA -0.427 57.732 58.100 0.099 0.000 1.093 11 Y CB 1.909 40.426 38.460 0.096 0.000 1.201 11 Y HN 0.772 nan 8.280 nan 0.000 0.455 12 S N -0.245 115.616 115.700 0.269 0.000 2.730 12 S HA 0.315 4.785 4.470 0.000 0.000 0.284 12 S C 0.977 175.710 174.600 0.221 0.000 1.153 12 S CA -0.426 57.885 58.200 0.185 0.000 0.995 12 S CB 1.422 64.686 63.200 0.108 0.000 1.058 12 S HN 0.577 nan 8.310 nan 0.000 0.552 13 S N 0.957 116.766 115.700 0.181 0.000 2.400 13 S HA -0.101 4.369 4.470 0.000 0.000 0.232 13 S C 2.039 176.694 174.600 0.091 0.000 1.025 13 S CA 1.601 59.905 58.200 0.175 0.000 0.993 13 S CB -0.678 62.590 63.200 0.113 0.000 0.808 13 S HN 0.701 nan 8.310 nan 0.000 0.478 14 S N 1.118 116.861 115.700 0.072 0.000 2.368 14 S HA -0.087 4.383 4.470 0.000 0.000 0.224 14 S C 1.551 176.174 174.600 0.038 0.000 1.029 14 S CA 0.948 59.173 58.200 0.042 0.000 0.988 14 S CB -0.338 62.886 63.200 0.040 0.000 0.838 14 S HN 0.481 nan 8.310 nan 0.000 0.462 15 D N 0.972 121.413 120.400 0.068 0.000 2.117 15 D HA -0.047 4.593 4.640 0.000 0.000 0.198 15 D C 2.047 178.336 176.300 -0.019 0.000 0.982 15 D CA 0.786 54.822 54.000 0.060 0.000 0.828 15 D CB -0.402 40.493 40.800 0.157 0.000 0.967 15 D HN 0.201 nan 8.370 nan 0.000 0.464 16 V N 1.629 121.521 119.914 -0.037 0.000 2.307 16 V HA -0.232 3.888 4.120 0.000 0.000 0.245 16 V C 2.677 178.709 176.094 -0.104 0.000 1.045 16 V CA 2.023 64.238 62.300 -0.143 0.000 1.024 16 V CB -0.654 31.027 31.823 -0.236 0.000 0.651 16 V HN 0.257 nan 8.190 nan 0.000 0.449 17 S N -0.578 115.083 115.700 -0.064 0.000 2.382 17 S HA -0.219 4.251 4.470 0.000 0.000 0.228 17 S C 1.929 176.480 174.600 -0.082 0.000 1.027 17 S CA 1.839 59.991 58.200 -0.079 0.000 0.991 17 S CB -0.851 62.314 63.200 -0.058 0.000 0.823 17 S HN 0.575 nan 8.310 nan 0.000 0.469 18 T N 2.816 117.343 114.554 -0.046 0.000 2.708 18 T HA 0.029 4.379 4.350 0.000 0.000 0.266 18 T C 2.239 176.926 174.700 -0.021 0.000 1.037 18 T CA 1.518 63.601 62.100 -0.028 0.000 1.146 18 T CB -0.857 68.014 68.868 0.004 0.000 0.865 18 T HN 0.638 nan 8.240 nan 0.000 0.435 19 A N 1.167 123.991 122.820 0.006 0.000 1.855 19 A HA -0.165 4.156 4.320 0.000 0.000 0.215 19 A C 2.304 179.882 177.584 -0.010 0.000 1.191 19 A CA 1.941 54.053 52.037 0.126 0.000 0.613 19 A CB -0.910 18.152 19.000 0.104 0.000 0.829 19 A HN 0.558 nan 8.150 nan 0.000 0.442 20 Q N -0.492 119.236 119.800 -0.119 0.000 2.077 20 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 20 Q C 2.180 177.882 176.000 -0.497 0.000 0.989 20 Q CA 2.011 57.608 55.803 -0.344 0.000 0.853 20 Q CB -0.404 28.164 28.738 -0.283 0.000 0.907 20 Q HN 0.603 nan 8.270 nan 0.000 0.418 21 A N 0.571 123.206 122.820 -0.308 0.000 1.948 21 A HA -0.197 4.123 4.320 0.000 0.000 0.220 21 A C 2.234 179.643 177.584 -0.292 0.000 1.177 21 A CA 1.951 53.842 52.037 -0.244 0.000 0.636 21 A CB -0.975 17.937 19.000 -0.147 0.000 0.815 21 A HN 0.596 nan 8.150 nan 0.000 0.449 22 A N -0.769 121.837 122.820 -0.357 0.000 1.897 22 A HA 0.225 4.545 4.320 0.000 0.000 0.215 22 A C 2.416 179.458 177.584 -0.905 0.000 1.181 22 A CA 1.723 53.484 52.037 -0.459 0.000 0.620 22 A CB -1.303 17.568 19.000 -0.215 0.000 0.821 22 A HN 0.704 nan 8.150 nan 0.000 0.443 23 G N -1.695 106.232 108.800 -1.454 0.000 2.402 23 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 23 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 23 G C 1.571 176.103 174.900 -0.613 0.000 1.162 23 G CA 1.261 45.458 45.100 -1.505 0.000 0.777 23 G HN 0.572 nan 8.290 nan 0.000 0.539 24 Y N 1.160 120.934 120.300 -0.878 0.000 2.293 24 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 24 Y C 2.901 178.639 175.900 -0.269 0.000 1.137 24 Y CA 1.961 59.707 58.100 -0.591 0.000 1.202 24 Y CB -0.183 37.818 38.460 -0.764 0.000 0.990 24 Y HN 0.341 nan 8.280 nan 0.000 0.537 25 Q N 0.137 119.725 119.800 -0.353 0.000 2.079 25 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 25 Q C 1.835 177.652 176.000 -0.305 0.000 0.974 25 Q CA 2.037 57.657 55.803 -0.305 0.000 0.840 25 Q CB -0.508 28.119 28.738 -0.185 0.000 0.898 25 Q HN 0.487 nan 8.270 nan 0.000 0.430 26 L N 0.058 121.112 121.223 -0.281 0.000 2.012 26 L HA -0.178 4.162 4.340 0.000 0.000 0.210 26 L C 2.438 179.221 176.870 -0.144 0.000 1.073 26 L CA 2.281 57.018 54.840 -0.172 0.000 0.748 26 L CB -1.131 40.846 42.059 -0.136 0.000 0.891 26 L HN 0.483 nan 8.230 nan 0.000 0.431 27 H N -0.376 118.526 119.070 -0.280 0.000 2.319 27 H HA -0.190 4.366 4.556 0.000 0.000 0.297 27 H C 2.212 177.326 175.328 -0.355 0.000 1.097 27 H CA 2.200 58.064 56.048 -0.307 0.000 1.285 27 H CB 0.062 29.579 29.762 -0.407 0.000 1.368 27 H HN 0.420 nan 8.280 nan 0.000 0.495 28 E N -0.601 119.257 120.200 -0.569 0.000 2.077 28 E HA -0.143 4.207 4.350 0.000 0.000 0.193 28 E C 1.130 177.530 176.600 -0.333 0.000 0.989 28 E CA 1.229 57.308 56.400 -0.535 0.000 0.800 28 E CB 0.084 29.479 29.700 -0.509 0.000 0.746 28 E HN 0.593 nan 8.360 nan 0.000 0.452 29 D N -0.999 119.252 120.400 -0.249 0.000 2.349 29 D HA 0.030 4.670 4.640 0.000 0.000 0.224 29 D C 0.809 177.028 176.300 -0.134 0.000 1.029 29 D CA 0.855 54.760 54.000 -0.159 0.000 0.879 29 D CB 0.380 41.109 40.800 -0.118 0.000 0.906 29 D HN 0.311 nan 8.370 nan 0.000 0.528 30 G N 0.033 108.729 108.800 -0.173 0.000 2.246 30 G HA2 -0.176 3.784 3.960 0.000 0.000 0.273 30 G HA3 -0.176 3.784 3.960 0.000 0.000 0.273 30 G C 0.286 175.160 174.900 -0.043 0.000 1.055 30 G CA 0.670 45.699 45.100 -0.118 0.000 0.851 30 G HN 0.675 nan 8.290 nan 0.000 0.500 31 E N -1.212 118.973 120.200 -0.024 0.000 2.299 31 E HA 0.982 5.333 4.350 0.000 0.000 0.260 31 E C 0.207 176.863 176.600 0.095 0.000 0.944 31 E CA 0.040 56.457 56.400 0.029 0.000 0.815 31 E CB 1.789 31.501 29.700 0.020 0.000 1.252 31 E HN 1.828 nan 8.360 nan 0.000 0.418 32 T N -2.876 111.760 114.554 0.137 0.000 2.923 32 T HA 0.618 4.968 4.350 0.000 0.000 0.311 32 T C -0.404 174.447 174.700 0.250 0.000 1.183 32 T CA -0.035 62.206 62.100 0.236 0.000 1.020 32 T CB 0.521 69.517 68.868 0.214 0.000 1.165 32 T HN 1.397 nan 8.240 nan 0.000 0.482 33 V N -0.679 119.456 119.914 0.368 0.000 2.581 33 V HA 1.006 5.126 4.120 0.000 0.000 0.303 33 V C 0.756 177.074 176.094 0.372 0.000 1.041 33 V CA 0.068 62.553 62.300 0.308 0.000 0.907 33 V CB 0.332 32.323 31.823 0.279 0.000 0.994 33 V HN 2.109 nan 8.190 nan 0.000 0.442 34 G N 2.040 110.987 108.800 0.246 0.000 2.699 34 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 34 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 34 G C 0.553 175.558 174.900 0.176 0.000 1.301 34 G CA 0.107 45.375 45.100 0.280 0.000 0.816 34 G HN 1.793 nan 8.290 nan 0.000 0.595 35 S N -0.391 115.397 115.700 0.147 0.000 2.406 35 S HA -0.014 4.456 4.470 0.000 0.000 0.228 35 S C 1.766 176.389 174.600 0.039 0.000 1.020 35 S CA 1.895 60.143 58.200 0.080 0.000 0.965 35 S CB -0.261 nan 63.200 nan 0.000 0.798 35 S HN 0.838 nan 8.310 nan 0.000 0.488 36 N N 1.087 119.814 118.700 0.044 0.000 2.515 36 N HA 0.129 4.869 4.740 0.000 0.000 0.185 36 N C 0.143 175.494 175.510 -0.266 0.000 1.109 36 N CA 0.518 53.499 53.050 -0.116 0.000 0.903 36 N CB 0.087 38.533 38.487 -0.068 0.000 0.969 36 N HN 0.339 nan 8.380 nan 0.000 0.450 37 S N 0.153 115.800 115.700 -0.089 0.000 3.454 37 S HA -0.225 4.245 4.470 0.000 0.000 0.508 37 S C -0.978 173.624 174.600 0.003 0.000 0.738 37 S CA -0.065 58.150 58.200 0.024 0.000 1.383 37 S CB -1.446 61.770 63.200 0.027 0.000 0.945 37 S HN 0.314 nan 8.310 nan 0.000 0.768 38 Y N 4.447 124.959 120.300 0.354 0.000 2.387 38 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 38 Y C -1.618 174.632 175.900 0.583 0.000 1.067 38 Y CA -2.003 56.323 58.100 0.376 0.000 1.114 38 Y CB 1.416 39.968 38.460 0.153 0.000 1.208 38 Y HN 0.332 nan 8.280 nan 0.000 0.458 39 P HA 0.139 nan 4.420 nan 0.000 0.274 39 P C -1.223 176.332 177.300 0.425 0.000 1.231 39 P CA 0.037 63.517 63.100 0.632 0.000 0.790 39 P CB 1.193 33.214 31.700 0.535 0.000 0.951 40 H N -1.629 117.652 119.070 0.352 0.000 2.928 40 H HA 0.528 5.084 4.556 0.000 0.000 0.371 40 H C -0.542 174.929 175.328 0.237 0.000 1.186 40 H CA -1.254 54.933 56.048 0.233 0.000 1.134 40 H CB 0.694 30.503 29.762 0.078 0.000 1.824 40 H HN 0.142 nan 8.280 nan 0.000 0.554 41 K N 0.918 121.543 120.400 0.374 0.000 2.485 41 K HA 0.028 4.348 4.320 0.000 0.000 0.277 41 K C -1.087 175.650 176.600 0.229 0.000 0.990 41 K CA -0.030 56.312 56.287 0.092 0.000 0.994 41 K CB 0.232 32.729 32.500 -0.006 0.000 0.906 41 K HN 0.584 nan 8.250 nan 0.000 0.488 42 Y N 2.297 122.581 120.300 -0.026 0.000 2.417 42 Y HA 0.135 4.685 4.550 0.000 0.000 0.336 42 Y C 1.177 177.133 175.900 0.093 0.000 0.961 42 Y CA -0.186 57.953 58.100 0.065 0.000 1.215 42 Y CB -0.194 38.258 38.460 -0.014 0.000 1.120 42 Y HN 0.782 nan 8.280 nan 0.000 0.499 43 N N 3.804 122.310 118.700 -0.323 0.000 2.069 43 N HA -0.178 4.562 4.740 0.000 0.000 0.191 43 N C 0.776 176.026 175.510 -0.434 0.000 1.031 43 N CA 1.666 54.544 53.050 -0.287 0.000 0.852 43 N CB -0.517 nan 38.487 nan 0.000 1.018 43 N HN 0.843 nan 8.380 nan 0.000 0.423 47 G N 2.060 110.598 108.800 -0.436 0.000 2.386 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 47 G C -0.224 174.496 174.900 -0.299 0.000 0.979 47 G CA 0.488 45.415 45.100 -0.288 0.000 1.193 47 G HN 0.056 nan 8.290 nan 0.000 0.508 48 F N 0.013 119.823 119.950 -0.233 0.000 2.410 48 F HA 0.489 5.016 4.527 0.000 0.000 0.334 48 F C 1.028 176.445 175.800 -0.639 0.000 1.134 48 F CA -0.458 57.270 58.000 -0.454 0.000 1.227 48 F CB 0.555 39.148 39.000 -0.678 0.000 1.194 48 F HN 0.377 nan 8.300 nan 0.000 0.571 49 D N 2.608 122.826 120.400 -0.303 0.000 2.303 49 D HA 0.583 5.223 4.640 0.000 0.000 0.236 49 D C -0.985 175.168 176.300 -0.245 0.000 1.068 49 D CA -0.385 53.478 54.000 -0.228 0.000 0.830 49 D CB 0.563 nan 40.800 nan 0.000 1.109 49 D HN 0.224 nan 8.370 nan 0.000 0.496 50 F N 0.219 120.207 119.950 0.063 0.000 2.509 50 F HA 0.543 5.070 4.527 0.000 0.000 0.334 50 F C 1.462 177.303 175.800 0.069 0.000 1.060 50 F CA -1.556 56.454 58.000 0.018 0.000 0.997 50 F CB 2.307 41.246 39.000 -0.102 0.000 1.271 50 F HN 0.312 nan 8.300 nan 0.000 0.488 51 S N 0.083 115.949 115.700 0.277 0.000 2.582 51 S HA 0.324 4.794 4.470 0.000 0.000 0.234 51 S C -0.411 174.294 174.600 0.176 0.000 0.961 51 S CA -0.273 58.034 58.200 0.178 0.000 0.953 51 S CB -0.301 62.974 63.200 0.124 0.000 0.800 51 S HN 0.390 nan 8.310 nan 0.000 0.471 52 V N -0.749 119.315 119.914 0.250 0.000 2.925 52 V HA 0.810 4.930 4.120 0.000 0.000 0.311 52 V C -0.144 176.154 176.094 0.340 0.000 1.104 52 V CA -1.139 61.299 62.300 0.230 0.000 0.954 52 V CB 1.733 33.661 31.823 0.175 0.000 1.022 52 V HN 0.215 nan 8.190 nan 0.000 0.427 53 S N 2.675 118.488 115.700 0.188 0.000 2.632 53 S HA 0.624 5.094 4.470 0.000 0.000 0.267 53 S C 0.519 174.996 174.600 -0.205 0.000 1.276 53 S CA 0.040 58.287 58.200 0.078 0.000 0.998 53 S CB 1.094 64.307 63.200 0.022 0.000 0.953 53 S HN 1.884 nan 8.310 nan 0.000 0.547 54 S N 0.934 116.282 115.700 -0.587 0.000 2.641 54 S HA 0.497 4.967 4.470 0.000 0.000 0.261 54 S C -2.439 171.904 174.600 -0.428 0.000 1.257 54 S CA -1.105 56.456 58.200 -1.065 0.000 0.983 54 S CB -0.810 61.779 63.200 -1.019 0.000 0.990 54 S HN 0.743 nan 8.310 nan 0.000 0.572 55 P HA 0.251 nan 4.420 nan 0.000 0.272 55 P C -1.409 175.512 177.300 -0.631 0.000 1.223 55 P CA -0.089 62.723 63.100 -0.481 0.000 0.784 55 P CB 0.032 31.552 31.700 -0.300 0.000 0.923 56 Y N 0.478 120.531 120.300 -0.413 0.000 2.446 56 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 56 Y C 0.193 175.610 175.900 -0.807 0.000 1.055 56 Y CA -0.375 57.480 58.100 -0.408 0.000 1.101 56 Y CB 1.424 39.837 38.460 -0.080 0.000 1.221 56 Y HN 0.296 nan 8.280 nan 0.000 0.460 57 Y N 0.000 120.109 120.300 -0.319 0.000 2.570 57 Y HA 0.469 5.019 4.550 0.000 0.000 0.345 57 Y C -0.387 175.183 175.900 -0.551 0.000 1.014 57 Y CA -1.446 56.361 58.100 -0.489 0.000 1.063 57 Y CB 2.146 40.011 38.460 -0.992 0.000 1.272 57 Y HN 0.567 nan 8.280 nan 0.000 0.477 58 E N 1.911 122.033 120.200 -0.129 0.000 2.238 58 E HA 0.384 4.734 4.350 0.000 0.000 0.267 58 E C -1.785 174.886 176.600 0.118 0.000 0.887 58 E CA -0.869 55.449 56.400 -0.137 0.000 0.769 58 E CB 2.896 32.470 29.700 -0.210 0.000 1.187 58 E HN 0.698 nan 8.360 nan 0.000 0.416 59 W N 3.615 124.847 121.300 -0.113 0.000 3.129 59 W HA 0.353 5.013 4.660 0.000 0.000 0.333 59 W C -3.089 173.236 176.519 -0.323 0.000 1.141 59 W CA -2.326 54.960 57.345 -0.098 0.000 1.224 59 W CB 2.104 31.694 29.460 0.218 0.000 1.393 59 W HN 0.414 nan 8.180 nan 0.000 0.499 60 P HA 0.148 nan 4.420 nan 0.000 0.268 60 P C -0.561 176.295 177.300 -0.741 0.000 1.204 60 P CA 0.416 62.864 63.100 -1.087 0.000 0.768 60 P CB 1.009 31.777 31.700 -1.554 0.000 0.842 61 I N 3.805 124.093 120.570 -0.471 0.000 2.406 61 I HA 0.355 4.525 4.170 0.000 0.000 0.290 61 I C -1.234 174.732 176.117 -0.251 0.000 0.999 61 I CA -1.002 60.075 61.300 -0.371 0.000 1.124 61 I CB 0.799 38.477 38.000 -0.538 0.000 1.289 61 I HN 0.111 nan 8.210 nan 0.000 0.441 62 L N 6.418 127.587 121.223 -0.091 0.000 2.322 62 L HA 0.387 4.727 4.340 0.000 0.000 0.279 62 L C 1.454 178.451 176.870 0.212 0.000 1.036 62 L CA -0.477 54.391 54.840 0.047 0.000 0.807 62 L CB 1.985 44.073 42.059 0.048 0.000 1.226 62 L HN 0.779 nan 8.230 nan 0.000 0.433 63 S N -0.642 115.195 115.700 0.229 0.000 2.442 63 S HA -0.167 4.303 4.470 0.000 0.000 0.236 63 S C 1.773 176.443 174.600 0.116 0.000 1.007 63 S CA 1.032 59.349 58.200 0.196 0.000 0.965 63 S CB -0.346 62.892 63.200 0.063 0.000 0.773 63 S HN 0.807 nan 8.310 nan 0.000 0.504 64 S N 0.880 116.638 115.700 0.097 0.000 2.447 64 S HA 0.282 4.752 4.470 0.000 0.000 0.233 64 S C 1.886 176.531 174.600 0.075 0.000 1.006 64 S CA 0.867 59.108 58.200 0.067 0.000 0.957 64 S CB -1.067 62.167 63.200 0.057 0.000 0.773 64 S HN 1.518 nan 8.310 nan 0.000 0.507 65 G N 0.782 109.646 108.800 0.106 0.000 2.195 65 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 65 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 65 G C -0.337 174.610 174.900 0.078 0.000 0.984 65 G CA 0.112 45.271 45.100 0.098 0.000 0.633 65 G HN 0.548 nan 8.290 nan 0.000 0.525 66 D N 0.326 120.770 120.400 0.072 0.000 2.362 66 D HA 0.449 5.090 4.640 0.000 0.000 0.242 66 D C 0.830 177.183 176.300 0.088 0.000 1.132 66 D CA -0.105 53.935 54.000 0.067 0.000 0.907 66 D CB 1.599 42.432 40.800 0.055 0.000 1.195 66 D HN 0.152 nan 8.370 nan 0.000 0.429 67 V N 2.651 122.625 119.914 0.101 0.000 2.530 67 V HA -0.045 4.075 4.120 0.000 0.000 0.282 67 V C 0.066 176.274 176.094 0.190 0.000 1.048 67 V CA -0.577 61.828 62.300 0.175 0.000 0.997 67 V CB 0.383 32.312 31.823 0.176 0.000 0.987 67 V HN 0.388 nan 8.190 nan 0.000 0.477 68 Y N 4.641 124.983 120.300 0.069 0.000 2.721 68 Y HA 0.139 4.689 4.550 0.000 0.000 0.329 68 Y C 1.215 177.171 175.900 0.094 0.000 1.211 68 Y CA 0.646 58.684 58.100 -0.103 0.000 1.512 68 Y CB 0.865 38.947 38.460 -0.630 0.000 1.249 68 Y HN 0.718 nan 8.280 nan 0.000 0.549 69 S N 2.800 118.171 115.700 -0.549 0.000 2.952 69 S HA 0.443 4.913 4.470 0.000 0.000 0.251 69 S C 0.756 175.032 174.600 -0.540 0.000 1.021 69 S CA -0.006 57.987 58.200 -0.345 0.000 1.067 69 S CB -0.002 63.126 63.200 -0.121 0.000 1.002 69 S HN 1.534 nan 8.310 nan 0.000 0.574 70 G N -0.167 107.898 108.800 -1.226 0.000 2.260 70 G HA2 -0.019 3.941 3.960 0.000 0.000 0.179 70 G HA3 -0.019 3.941 3.960 0.000 0.000 0.179 70 G C 0.669 175.417 174.900 -0.253 0.000 1.002 70 G CA -0.017 44.721 45.100 -0.604 0.000 0.677 70 G HN 0.994 nan 8.290 nan 0.000 0.486 71 G N 0.721 109.393 108.800 -0.213 0.000 2.873 71 G HA2 0.519 4.480 3.960 0.000 0.000 0.170 71 G HA3 0.519 4.480 3.960 0.000 0.000 0.170 71 G C 0.792 175.864 174.900 0.287 0.000 1.608 71 G CA 0.849 45.992 45.100 0.072 0.000 1.084 71 G HN 1.494 nan 8.290 nan 0.000 0.563 72 S N 1.332 117.153 115.700 0.201 0.000 2.505 72 S HA 0.335 4.805 4.470 0.000 0.000 0.276 72 S C -1.485 173.213 174.600 0.163 0.000 1.274 72 S CA -0.847 57.454 58.200 0.169 0.000 1.053 72 S CB 1.826 65.085 63.200 0.098 0.000 0.919 72 S HN 0.433 nan 8.310 nan 0.000 0.490 73 P HA 0.151 nan 4.420 nan 0.000 0.229 73 P C 1.065 178.238 177.300 -0.211 0.000 1.160 73 P CA 1.090 63.975 63.100 -0.358 0.000 0.777 73 P CB -0.594 30.742 31.700 -0.607 0.000 0.814 74 G N 0.337 109.111 108.800 -0.043 0.000 2.593 74 G HA2 -0.120 3.841 3.960 0.000 0.000 0.237 74 G HA3 -0.120 3.841 3.960 0.000 0.000 0.237 74 G C 0.789 175.721 174.900 0.052 0.000 1.312 74 G CA 0.052 45.157 45.100 0.007 0.000 0.896 74 G HN 0.401 nan 8.290 nan 0.000 0.574 75 A N -0.950 121.921 122.820 0.086 0.000 2.229 75 A HA 0.476 4.796 4.320 0.000 0.000 0.211 75 A C 0.575 178.225 177.584 0.109 0.000 1.193 75 A CA 1.393 53.536 52.037 0.177 0.000 0.879 75 A CB 0.192 19.286 19.000 0.157 0.000 0.911 75 A HN 0.625 nan 8.150 nan 0.000 0.492 76 D N 1.033 121.445 120.400 0.020 0.000 2.177 76 D HA 0.531 5.171 4.640 0.000 0.000 0.247 76 D C -0.153 176.009 176.300 -0.230 0.000 1.063 76 D CA 0.021 53.987 54.000 -0.055 0.000 0.867 76 D CB 0.988 41.815 40.800 0.045 0.000 1.168 76 D HN 0.046 nan 8.370 nan 0.000 0.445 77 R N 0.536 120.855 120.500 -0.302 0.000 2.673 77 R HA 0.460 4.800 4.340 0.000 0.000 0.281 77 R C -0.689 175.374 176.300 -0.396 0.000 0.991 77 R CA -1.004 54.858 56.100 -0.396 0.000 0.896 77 R CB 1.767 31.767 30.300 -0.500 0.000 1.201 77 R HN 0.335 nan 8.270 nan 0.000 0.457 78 V N -0.529 119.211 119.914 -0.290 0.000 2.481 78 V HA 0.611 4.731 4.120 0.000 0.000 0.286 78 V C 0.071 176.057 176.094 -0.180 0.000 1.042 78 V CA -0.714 61.451 62.300 -0.226 0.000 0.928 78 V CB 1.690 33.452 31.823 -0.102 0.000 0.986 78 V HN 0.343 nan 8.190 nan 0.000 0.462 79 V N 6.737 126.463 119.914 -0.315 0.000 2.417 79 V HA 0.669 4.790 4.120 0.000 0.000 0.291 79 V C -0.182 175.793 176.094 -0.197 0.000 1.024 79 V CA -0.264 61.792 62.300 -0.408 0.000 0.861 79 V CB 0.761 32.148 31.823 -0.727 0.000 0.985 79 V HN 0.980 nan 8.190 nan 0.000 0.436 80 F N 2.876 122.780 119.950 -0.075 0.000 2.620 80 F HA 0.850 5.377 4.527 0.000 0.000 0.320 80 F C -0.277 175.634 175.800 0.185 0.000 1.069 80 F CA -1.146 56.852 58.000 -0.003 0.000 0.953 80 F CB 1.395 40.389 39.000 -0.010 0.000 1.322 80 F HN 0.478 nan 8.300 nan 0.000 0.479 81 N N -0.134 118.785 118.700 0.365 0.000 2.671 81 N HA 0.224 4.964 4.740 0.000 0.000 0.303 81 N C 0.442 176.211 175.510 0.431 0.000 1.277 81 N CA -0.433 52.800 53.050 0.306 0.000 0.933 81 N CB 0.752 39.357 38.487 0.198 0.000 1.190 81 N HN 0.837 nan 8.380 nan 0.000 0.600 82 E N -0.317 120.101 120.200 0.362 0.000 2.204 82 E HA -0.088 4.262 4.350 0.000 0.000 0.195 82 E C 0.272 177.077 176.600 0.342 0.000 0.990 82 E CA 1.369 58.021 56.400 0.421 0.000 0.821 82 E CB -0.491 29.401 29.700 0.319 0.000 0.750 82 E HN 0.706 nan 8.360 nan 0.000 0.477 83 N N 0.501 119.313 118.700 0.187 0.000 2.370 83 N HA 0.024 4.764 4.740 0.000 0.000 0.198 83 N C -0.442 175.001 175.510 -0.112 0.000 1.156 83 N CA 0.311 53.401 53.050 0.067 0.000 0.839 83 N CB -0.211 38.304 38.487 0.045 0.000 0.989 83 N HN 0.244 nan 8.380 nan 0.000 0.468 84 N N 1.011 119.560 118.700 -0.251 0.000 2.758 84 N HA -0.206 4.534 4.740 0.000 0.000 0.248 84 N C -1.244 174.107 175.510 -0.265 0.000 1.076 84 N CA 0.194 52.867 53.050 -0.629 0.000 0.696 84 N CB -0.455 37.300 38.487 -1.220 0.000 0.979 84 N HN 0.409 nan 8.380 nan 0.000 0.550 85 Q N 0.703 120.471 119.800 -0.053 0.000 2.353 85 Q HA 0.396 4.736 4.340 0.000 0.000 0.268 85 Q C -0.672 175.347 176.000 0.033 0.000 1.045 85 Q CA -0.893 54.898 55.803 -0.021 0.000 0.811 85 Q CB 2.141 30.880 28.738 0.002 0.000 1.305 85 Q HN 0.286 nan 8.270 nan 0.000 0.447 86 L N 1.974 123.187 121.223 -0.015 0.000 2.462 86 L HA 0.160 4.500 4.340 0.000 0.000 0.272 86 L C 0.396 177.199 176.870 -0.111 0.000 1.166 86 L CA 0.811 55.621 54.840 -0.050 0.000 0.880 86 L CB 0.768 42.784 42.059 -0.070 0.000 1.142 86 L HN 0.880 nan 8.230 nan 0.000 0.473 87 A N 3.636 126.289 122.820 -0.277 0.000 1.901 87 A HA 0.667 4.987 4.320 0.000 0.000 0.210 87 A C 0.929 178.083 177.584 -0.716 0.000 1.208 87 A CA 0.899 52.551 52.037 -0.642 0.000 0.644 87 A CB -0.475 17.797 19.000 -1.213 0.000 0.863 87 A HN 0.979 nan 8.150 nan 0.000 0.454 88 G N -2.556 105.865 108.800 -0.632 0.000 2.321 88 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 88 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 88 G C -1.835 172.803 174.900 -0.436 0.000 1.287 88 G CA 0.093 44.964 45.100 -0.382 0.000 0.846 88 G HN 0.624 nan 8.290 nan 0.000 0.508 89 V N 1.164 120.859 119.914 -0.365 0.000 2.487 89 V HA 0.739 4.859 4.120 0.000 0.000 0.298 89 V C 0.233 176.151 176.094 -0.293 0.000 1.028 89 V CA -0.581 61.480 62.300 -0.398 0.000 0.860 89 V CB 1.064 32.576 31.823 -0.518 0.000 0.991 89 V HN 0.974 nan 8.190 nan 0.000 0.427 90 I N 0.930 121.290 120.570 -0.350 0.000 3.042 90 I HA 0.939 5.109 4.170 0.000 0.000 0.310 90 I C -0.623 175.409 176.117 -0.142 0.000 1.117 90 I CA -0.527 60.598 61.300 -0.291 0.000 1.003 90 I CB 2.674 40.378 38.000 -0.494 0.000 1.228 90 I HN 0.584 nan 8.210 nan 0.000 0.443 91 T N -0.042 114.566 114.554 0.090 0.000 2.916 91 T HA 0.410 4.760 4.350 0.000 0.000 0.305 91 T C 0.118 174.989 174.700 0.286 0.000 1.119 91 T CA -0.384 61.819 62.100 0.173 0.000 1.008 91 T CB 1.263 70.201 68.868 0.117 0.000 1.129 91 T HN 0.729 nan 8.240 nan 0.000 0.480 92 H N 1.777 121.001 119.070 0.257 0.000 2.548 92 H HA 0.157 4.713 4.556 0.000 0.000 0.268 92 H C 0.703 176.058 175.328 0.046 0.000 0.975 92 H CA 0.479 56.537 56.048 0.018 0.000 1.195 92 H CB 0.112 29.815 29.762 -0.099 0.000 1.397 92 H HN 0.467 nan 8.280 nan 0.000 0.572 93 T N 0.664 115.323 114.554 0.174 0.000 2.761 93 T HA 0.261 4.611 4.350 0.000 0.000 0.287 93 T C 1.195 175.956 174.700 0.101 0.000 0.931 93 T CA 0.862 63.031 62.100 0.114 0.000 1.164 93 T CB 0.262 69.184 68.868 0.091 0.000 0.876 93 T HN 0.638 nan 8.240 nan 0.000 0.534 94 G N 2.257 111.106 108.800 0.081 0.000 2.175 94 G HA2 -0.035 3.925 3.960 0.000 0.000 0.244 94 G HA3 -0.035 3.925 3.960 0.000 0.000 0.244 94 G C 0.202 175.150 174.900 0.080 0.000 0.982 94 G CA -0.180 44.962 45.100 0.071 0.000 0.641 94 G HN 1.092 nan 8.290 nan 0.000 0.527 95 A N -0.079 122.797 122.820 0.092 0.000 2.269 95 A HA 0.919 5.239 4.320 0.000 0.000 0.319 95 A C 0.663 178.272 177.584 0.042 0.000 1.110 95 A CA 0.741 52.831 52.037 0.088 0.000 0.847 95 A CB 1.111 20.183 19.000 0.120 0.000 1.161 95 A HN 1.891 nan 8.150 nan 0.000 0.497 96 S N 0.054 115.771 115.700 0.029 0.000 2.651 96 S HA 0.733 5.203 4.470 0.000 0.000 0.291 96 S C 0.778 175.365 174.600 -0.022 0.000 1.141 96 S CA 0.263 58.464 58.200 0.001 0.000 1.027 96 S CB 0.832 64.035 63.200 0.005 0.000 1.043 96 S HN 2.686 nan 8.310 nan 0.000 0.530 97 G N 2.766 111.542 108.800 -0.040 0.000 2.594 97 G HA2 -0.410 3.550 3.960 0.000 0.000 0.297 97 G HA3 -0.410 3.550 3.960 0.000 0.000 0.297 97 G C 0.431 175.268 174.900 -0.105 0.000 1.273 97 G CA 0.641 45.706 45.100 -0.058 0.000 0.974 97 G HN 1.546 nan 8.290 nan 0.000 0.552 98 N N 0.790 119.431 118.700 -0.098 0.000 2.461 98 N HA 0.031 4.771 4.740 0.000 0.000 0.188 98 N C 0.657 176.072 175.510 -0.160 0.000 1.134 98 N CA 0.553 53.514 53.050 -0.149 0.000 0.878 98 N CB -0.087 38.356 38.487 -0.072 0.000 0.972 98 N HN 0.501 nan 8.380 nan 0.000 0.456 99 N N 0.336 118.979 118.700 -0.096 0.000 2.297 99 N HA 0.125 4.865 4.740 0.000 0.000 0.232 99 N C -0.822 174.601 175.510 -0.144 0.000 1.311 99 N CA 0.377 53.393 53.050 -0.057 0.000 0.897 99 N CB 0.286 38.788 38.487 0.025 0.000 1.137 99 N HN 0.086 nan 8.380 nan 0.000 0.449 100 F N -1.198 118.912 119.950 0.267 0.000 2.620 100 F HA 0.541 5.068 4.527 0.000 0.000 0.320 100 F C 0.191 176.203 175.800 0.353 0.000 1.069 100 F CA -0.964 57.178 58.000 0.237 0.000 0.953 100 F CB 1.313 40.468 39.000 0.259 0.000 1.322 100 F HN 0.146 nan 8.300 nan 0.000 0.479 101 V N -1.958 118.259 119.914 0.505 0.000 3.001 101 V HA 0.618 4.738 4.120 0.000 0.000 0.314 101 V C -0.657 175.498 176.094 0.102 0.000 1.099 101 V CA -1.056 61.474 62.300 0.384 0.000 0.989 101 V CB 1.760 33.714 31.823 0.218 0.000 1.040 101 V HN 0.759 nan 8.190 nan 0.000 0.434 102 E N 0.677 120.761 120.200 -0.193 0.000 2.373 102 E HA 0.347 4.697 4.350 0.000 0.000 0.263 102 E C -0.615 175.927 176.600 -0.096 0.000 1.073 102 E CA -0.462 55.735 56.400 -0.339 0.000 0.894 102 E CB 1.407 30.820 29.700 -0.479 0.000 1.008 102 E HN 0.850 nan 8.360 nan 0.000 0.420 103 c N 2.002 120.575 118.600 -0.046 0.000 2.595 103 c HA 0.180 4.750 4.570 0.000 0.000 0.384 103 c C 1.093 175.220 174.090 0.062 0.000 1.289 103 c CA -0.473 55.888 56.329 0.053 0.000 2.372 103 c CB 0.375 42.966 42.510 0.135 0.000 2.593 103 c HN 0.680 nan 8.230 nan 0.000 0.639 104 T N 0.000 114.588 114.554 0.056 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.110 62.100 0.016 0.000 1.349 104 T CB 0.000 68.870 68.868 0.003 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658