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 2a6q_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 K N 2.261 122.622 120.400 -0.065 0.000 2.110 2 K HA 0.839 5.159 4.320 0.000 0.000 0.263 2 K C -0.676 175.876 176.600 -0.080 0.000 0.975 2 K CA -0.805 55.453 56.287 -0.049 0.000 0.895 2 K CB 1.852 34.334 32.500 -0.029 0.000 1.060 2 K HN 0.609 nan 8.250 nan 0.000 0.448 3 L N 3.625 124.813 121.223 -0.058 0.000 2.283 3 L HA 0.289 4.629 4.340 0.000 0.000 0.287 3 L C -0.375 176.415 176.870 -0.134 0.000 1.073 3 L CA -0.818 53.931 54.840 -0.151 0.000 0.822 3 L CB 0.327 42.377 42.059 -0.016 0.000 1.186 3 L HN 0.492 nan 8.230 nan 0.000 0.436 4 I N 2.580 122.997 120.570 -0.254 0.000 2.354 4 I HA 0.340 4.510 4.170 0.000 0.000 0.292 4 I C -0.509 175.489 176.117 -0.198 0.000 0.989 4 I CA -0.479 60.758 61.300 -0.105 0.000 1.188 4 I CB 1.311 39.282 38.000 -0.048 0.000 1.342 4 I HN 0.528 nan 8.210 nan 0.000 0.457 5 W N 4.147 125.441 121.300 -0.010 0.000 2.781 5 W HA 0.595 5.255 4.660 0.000 0.000 0.345 5 W C 0.478 177.037 176.519 0.067 0.000 1.085 5 W CA -0.606 56.780 57.345 0.068 0.000 1.198 5 W CB 1.065 30.602 29.460 0.129 0.000 1.423 5 W HN 0.520 nan 8.180 nan 0.000 0.532 6 S N -0.442 115.475 115.700 0.362 0.000 2.738 6 S HA 0.328 4.798 4.470 0.000 0.000 0.284 6 S C 0.688 175.452 174.600 0.273 0.000 1.146 6 S CA -0.595 57.747 58.200 0.236 0.000 0.997 6 S CB 1.352 64.659 63.200 0.179 0.000 1.081 6 S HN 0.616 nan 8.310 nan 0.000 0.553 7 E N 0.604 120.916 120.200 0.186 0.000 2.077 7 E HA -0.164 4.186 4.350 0.000 0.000 0.193 7 E C 1.762 178.487 176.600 0.209 0.000 0.989 7 E CA 1.404 57.918 56.400 0.190 0.000 0.800 7 E CB -0.212 29.557 29.700 0.115 0.000 0.746 7 E HN 0.677 nan 8.360 nan 0.000 0.452 8 E N 0.641 120.936 120.200 0.159 0.000 2.031 8 E HA -0.173 4.178 4.350 0.000 0.000 0.193 8 E C 2.239 178.972 176.600 0.222 0.000 0.994 8 E CA 1.726 58.201 56.400 0.124 0.000 0.800 8 E CB -0.232 29.499 29.700 0.051 0.000 0.752 8 E HN 0.213 nan 8.360 nan 0.000 0.447 9 S N -0.131 115.765 115.700 0.327 0.000 2.406 9 S HA -0.151 4.320 4.470 0.000 0.000 0.228 9 S C 1.871 176.833 174.600 0.604 0.000 1.020 9 S CA 0.565 59.053 58.200 0.479 0.000 0.965 9 S CB -0.712 62.808 63.200 0.533 0.000 0.798 9 S HN 0.544 nan 8.310 nan 0.000 0.488 10 W N 2.136 123.620 121.300 0.307 0.000 2.402 10 W HA -0.096 4.564 4.660 0.000 0.000 0.286 10 W C 1.095 177.670 176.519 0.094 0.000 1.221 10 W CA 1.247 58.627 57.345 0.059 0.000 1.257 10 W CB -0.143 29.290 29.460 -0.044 0.000 1.120 10 W HN 0.326 nan 8.180 nan 0.000 0.551 11 D N 0.635 121.134 120.400 0.166 0.000 2.117 11 D HA -0.170 4.470 4.640 0.000 0.000 0.198 11 D C 1.597 177.908 176.300 0.019 0.000 0.982 11 D CA 1.541 55.563 54.000 0.036 0.000 0.828 11 D CB -0.475 40.369 40.800 0.074 0.000 0.967 11 D HN 0.004 nan 8.370 nan 0.000 0.464 12 D N -0.678 119.800 120.400 0.130 0.000 2.104 12 D HA -0.197 4.443 4.640 0.000 0.000 0.194 12 D C 1.853 178.245 176.300 0.154 0.000 0.994 12 D CA 0.781 54.861 54.000 0.134 0.000 0.830 12 D CB -0.464 40.535 40.800 0.330 0.000 0.959 12 D HN 0.251 nan 8.370 nan 0.000 0.452 13 Y N 1.164 121.492 120.300 0.046 0.000 2.128 13 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 13 Y C 2.259 178.007 175.900 -0.254 0.000 1.154 13 Y CA 1.240 59.304 58.100 -0.060 0.000 1.149 13 Y CB -0.455 37.744 38.460 -0.435 0.000 0.976 13 Y HN -0.053 nan 8.280 nan 0.000 0.505 14 L N -1.400 119.550 121.223 -0.455 0.000 2.141 14 L HA -0.234 4.106 4.340 0.000 0.000 0.209 14 L C 2.303 178.991 176.870 -0.303 0.000 1.094 14 L CA 1.505 56.056 54.840 -0.482 0.000 0.763 14 L CB -0.850 40.930 42.059 -0.465 0.000 0.908 14 L HN 0.318 nan 8.230 nan 0.000 0.437 15 Y N -0.155 119.930 120.300 -0.358 0.000 2.128 15 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 15 Y C 2.194 177.848 175.900 -0.410 0.000 1.154 15 Y CA 1.542 59.396 58.100 -0.410 0.000 1.149 15 Y CB -0.550 37.578 38.460 -0.555 0.000 0.976 15 Y HN 0.050 nan 8.280 nan 0.000 0.505 16 W N 0.319 121.506 121.300 -0.188 0.000 2.363 16 W HA -0.195 4.465 4.660 0.000 0.000 0.296 16 W C 2.602 178.899 176.519 -0.370 0.000 1.212 16 W CA 1.005 58.181 57.345 -0.282 0.000 1.260 16 W CB -0.474 28.892 29.460 -0.156 0.000 1.131 16 W HN 0.109 nan 8.180 nan 0.000 0.530 17 Q N 1.017 120.680 119.800 -0.230 0.000 2.096 17 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 17 Q C 1.748 177.616 176.000 -0.220 0.000 0.982 17 Q CA 2.178 57.810 55.803 -0.284 0.000 0.850 17 Q CB -0.341 28.154 28.738 -0.404 0.000 0.901 17 Q HN 0.514 nan 8.270 nan 0.000 0.422 18 E N -2.505 117.537 120.200 -0.263 0.000 2.463 18 E HA 0.099 4.449 4.350 0.000 0.000 0.193 18 E C 0.685 177.119 176.600 -0.276 0.000 1.041 18 E CA 0.570 56.830 56.400 -0.234 0.000 0.879 18 E CB 0.592 30.162 29.700 -0.216 0.000 0.997 18 E HN 0.097 nan 8.360 nan 0.000 0.478 19 T N -0.015 114.341 114.554 -0.330 0.000 3.182 19 T HA 0.029 4.380 4.350 0.000 0.000 0.244 19 T C -0.250 174.392 174.700 -0.098 0.000 0.981 19 T CA 0.217 62.118 62.100 -0.332 0.000 1.182 19 T CB 0.409 68.804 68.868 -0.787 0.000 1.043 19 T HN 0.015 nan 8.240 nan 0.000 0.424 20 D N 0.755 121.173 120.400 0.031 0.000 2.479 20 D HA 0.294 4.934 4.640 0.000 0.000 0.246 20 D C 0.490 176.798 176.300 0.014 0.000 1.336 20 D CA -0.319 53.720 54.000 0.065 0.000 0.967 20 D CB 1.231 42.127 40.800 0.159 0.000 1.275 20 D HN -0.223 nan 8.370 nan 0.000 0.577 21 K N 2.166 122.549 120.400 -0.028 0.000 2.103 21 K HA -0.141 4.179 4.320 0.000 0.000 0.207 21 K C 1.827 178.396 176.600 -0.052 0.000 1.048 21 K CA 0.959 57.218 56.287 -0.046 0.000 0.930 21 K CB 0.002 32.476 32.500 -0.043 0.000 0.716 21 K HN 0.578 nan 8.250 nan 0.000 0.444 22 R N 0.277 120.747 120.500 -0.050 0.000 2.148 22 R HA 0.036 4.376 4.340 0.000 0.000 0.223 22 R C 1.889 178.124 176.300 -0.109 0.000 1.088 22 R CA 0.799 56.863 56.100 -0.061 0.000 0.985 22 R CB -0.317 29.956 30.300 -0.046 0.000 0.880 22 R HN 0.005 nan 8.270 nan 0.000 0.451 23 I N 1.351 121.816 120.570 -0.175 0.000 2.439 23 I HA -0.115 4.055 4.170 0.000 0.000 0.251 23 I C 2.343 178.287 176.117 -0.288 0.000 1.139 23 I CA 0.698 61.778 61.300 -0.368 0.000 1.438 23 I CB -0.572 36.938 38.000 -0.816 0.000 1.085 23 I HN 0.005 nan 8.210 nan 0.000 0.427 24 V N 1.149 120.968 119.914 -0.158 0.000 2.343 24 V HA -0.240 3.880 4.120 0.000 0.000 0.247 24 V C 2.600 178.687 176.094 -0.012 0.000 1.051 24 V CA 1.505 63.757 62.300 -0.080 0.000 1.036 24 V CB -0.563 31.197 31.823 -0.105 0.000 0.654 24 V HN 0.310 nan 8.190 nan 0.000 0.451 25 K N 0.308 120.688 120.400 -0.033 0.000 2.057 25 K HA -0.132 4.188 4.320 0.000 0.000 0.207 25 K C 2.098 178.695 176.600 -0.005 0.000 1.049 25 K CA 1.304 57.587 56.287 -0.007 0.000 0.931 25 K CB -0.413 32.076 32.500 -0.018 0.000 0.714 25 K HN 0.437 nan 8.250 nan 0.000 0.440 26 K N 0.570 120.945 120.400 -0.041 0.000 2.026 26 K HA -0.027 4.293 4.320 0.000 0.000 0.208 26 K C 2.317 178.914 176.600 -0.006 0.000 1.048 26 K CA 1.054 57.320 56.287 -0.036 0.000 0.929 26 K CB -0.221 32.236 32.500 -0.072 0.000 0.713 26 K HN 0.072 nan 8.250 nan 0.000 0.439 27 I N 1.814 122.387 120.570 0.007 0.000 2.163 27 I HA -0.323 3.847 4.170 0.000 0.000 0.243 27 I C 1.810 178.001 176.117 0.122 0.000 1.085 27 I CA 1.150 62.506 61.300 0.094 0.000 1.347 27 I CB -0.407 37.723 38.000 0.217 0.000 1.044 27 I HN 0.188 nan 8.210 nan 0.000 0.408 28 N N 0.787 119.577 118.700 0.149 0.000 2.166 28 N HA -0.180 4.560 4.740 0.000 0.000 0.186 28 N C 1.713 177.255 175.510 0.054 0.000 1.019 28 N CA 1.243 54.373 53.050 0.134 0.000 0.856 28 N CB -0.285 38.290 38.487 0.146 0.000 0.993 28 N HN 0.455 nan 8.380 nan 0.000 0.426 29 E N 0.587 120.805 120.200 0.030 0.000 2.051 29 E HA -0.079 4.272 4.350 0.000 0.000 0.192 29 E C 2.043 178.632 176.600 -0.018 0.000 0.991 29 E CA 0.643 57.045 56.400 0.003 0.000 0.799 29 E CB -0.126 29.573 29.700 -0.002 0.000 0.748 29 E HN 0.275 nan 8.360 nan 0.000 0.449 30 L N 0.688 121.901 121.223 -0.017 0.000 2.046 30 L HA -0.205 4.135 4.340 0.000 0.000 0.208 30 L C 2.477 179.280 176.870 -0.112 0.000 1.077 30 L CA 1.021 55.833 54.840 -0.048 0.000 0.747 30 L CB -0.396 41.651 42.059 -0.020 0.000 0.896 30 L HN 0.195 nan 8.230 nan 0.000 0.432 31 I N -0.270 120.244 120.570 -0.094 0.000 2.226 31 I HA -0.297 3.874 4.170 0.000 0.000 0.245 31 I C 2.535 178.566 176.117 -0.144 0.000 1.100 31 I CA 1.373 62.580 61.300 -0.156 0.000 1.374 31 I CB -0.286 37.661 38.000 -0.088 0.000 1.057 31 I HN 0.231 nan 8.210 nan 0.000 0.413 32 K N 0.443 120.796 120.400 -0.079 0.000 2.057 32 K HA -0.242 4.078 4.320 0.000 0.000 0.207 32 K C 1.759 178.300 176.600 -0.098 0.000 1.049 32 K CA 2.039 58.284 56.287 -0.070 0.000 0.931 32 K CB -0.299 32.182 32.500 -0.033 0.000 0.714 32 K HN 0.238 nan 8.250 nan 0.000 0.440 33 D N 0.041 120.381 120.400 -0.099 0.000 2.117 33 D HA -0.120 4.520 4.640 0.000 0.000 0.197 33 D C 1.602 177.803 176.300 -0.165 0.000 0.987 33 D CA 1.424 55.361 54.000 -0.106 0.000 0.829 33 D CB 0.139 40.891 40.800 -0.080 0.000 0.961 33 D HN 0.041 nan 8.370 nan 0.000 0.460 34 T N -0.426 113.986 114.554 -0.236 0.000 2.788 34 T HA -0.094 4.256 4.350 0.000 0.000 0.268 34 T C 1.962 176.453 174.700 -0.349 0.000 1.044 34 T CA 0.852 62.730 62.100 -0.369 0.000 1.139 34 T CB -0.148 68.361 68.868 -0.598 0.000 0.867 34 T HN 0.148 nan 8.240 nan 0.000 0.454 35 R N 0.460 120.799 120.500 -0.268 0.000 2.081 35 R HA -0.005 4.335 4.340 0.000 0.000 0.235 35 R C 2.687 178.879 176.300 -0.180 0.000 1.131 35 R CA 1.281 57.251 56.100 -0.217 0.000 0.960 35 R CB -0.168 30.039 30.300 -0.155 0.000 0.856 35 R HN 0.268 nan 8.270 nan 0.000 0.436 36 R N 0.541 120.950 120.500 -0.151 0.000 2.057 36 R HA -0.064 4.276 4.340 0.000 0.000 0.229 36 R C 0.097 176.319 176.300 -0.131 0.000 1.136 36 R CA 1.739 57.769 56.100 -0.116 0.000 0.952 36 R CB 0.224 30.471 30.300 -0.088 0.000 0.848 36 R HN 0.206 nan 8.270 nan 0.000 0.430 37 T N -2.518 111.937 114.554 -0.164 0.000 3.077 37 T HA 0.357 4.707 4.350 0.000 0.000 0.359 37 T C -2.387 172.133 174.700 -0.300 0.000 1.108 37 T CA -1.896 60.100 62.100 -0.174 0.000 1.170 37 T CB 1.810 70.619 68.868 -0.099 0.000 1.045 37 T HN -0.054 nan 8.240 nan 0.000 0.505 38 P HA -0.035 nan 4.420 nan 0.000 0.216 38 P C 0.462 177.145 177.300 -1.029 0.000 1.150 38 P CA 1.100 63.677 63.100 -0.871 0.000 0.843 38 P CB -0.121 30.824 31.700 -1.258 0.000 0.787 39 F N -1.545 118.178 119.950 -0.378 0.000 2.653 39 F HA 0.291 4.818 4.527 0.000 0.000 0.304 39 F C 0.835 176.484 175.800 -0.251 0.000 1.092 39 F CA -0.184 57.460 58.000 -0.593 0.000 1.279 39 F CB 0.282 38.827 39.000 -0.757 0.000 1.044 39 F HN -0.176 nan 8.300 nan 0.000 0.564 40 E N -0.635 119.539 120.200 -0.043 0.000 2.433 40 E HA 0.665 5.015 4.350 0.000 0.000 0.278 40 E C -0.019 176.577 176.600 -0.007 0.000 0.976 40 E CA -0.722 55.691 56.400 0.022 0.000 0.793 40 E CB 2.491 32.211 29.700 0.033 0.000 1.311 40 E HN 0.081 nan 8.360 nan 0.000 0.460 41 G N 1.105 109.918 108.800 0.020 0.000 2.337 41 G HA2 -0.137 3.824 3.960 0.000 0.000 0.197 41 G HA3 -0.137 3.824 3.960 0.000 0.000 0.197 41 G C -1.147 173.766 174.900 0.022 0.000 1.238 41 G CA -0.959 44.144 45.100 0.005 0.000 1.119 41 G HN 0.356 nan 8.290 nan 0.000 0.514 42 K N 0.728 121.132 120.400 0.007 0.000 2.469 42 K HA 0.399 4.719 4.320 0.000 0.000 0.274 42 K C 1.274 177.898 176.600 0.040 0.000 0.983 42 K CA 1.088 57.385 56.287 0.017 0.000 0.974 42 K CB 0.422 32.922 32.500 0.001 0.000 0.913 42 K HN 2.310 nan 8.250 nan 0.000 0.493 43 G N 1.901 110.729 108.800 0.047 0.000 2.136 43 G HA2 -0.363 3.597 3.960 0.000 0.000 0.242 43 G HA3 -0.363 3.597 3.960 0.000 0.000 0.242 43 G C 0.095 175.052 174.900 0.094 0.000 0.989 43 G CA 0.323 45.465 45.100 0.068 0.000 0.682 43 G HN 0.674 nan 8.290 nan 0.000 0.522 44 K N -0.685 119.768 120.400 0.089 0.000 3.689 44 K HA -0.162 4.158 4.320 0.000 0.000 0.276 44 K C -1.769 174.925 176.600 0.157 0.000 0.932 44 K CA 0.724 57.074 56.287 0.104 0.000 0.758 44 K CB -0.795 31.752 32.500 0.079 0.000 1.500 44 K HN 0.522 nan 8.250 nan 0.000 0.448 45 P HA -0.048 nan 4.420 nan 0.000 0.262 45 P C -0.562 176.961 177.300 0.372 0.000 1.182 45 P CA 0.815 64.118 63.100 0.339 0.000 0.761 45 P CB 0.689 32.608 31.700 0.364 0.000 0.795 46 E N 4.178 124.572 120.200 0.323 0.000 2.234 46 E HA 0.354 4.705 4.350 0.000 0.000 0.266 46 E C -2.403 174.079 176.600 -0.197 0.000 0.877 46 E CA -2.231 54.230 56.400 0.102 0.000 0.758 46 E CB 2.232 31.949 29.700 0.028 0.000 1.170 46 E HN 0.379 nan 8.360 nan 0.000 0.415 47 P HA 0.240 nan 4.420 nan 0.000 0.279 47 P C -0.250 176.674 177.300 -0.626 0.000 1.239 47 P CA -0.265 62.045 63.100 -1.315 0.000 0.789 47 P CB 1.041 31.920 31.700 -1.369 0.000 0.933 48 L N 2.697 123.603 121.223 -0.529 0.000 2.375 48 L HA 0.471 4.812 4.340 0.000 0.000 0.268 48 L C 1.084 177.796 176.870 -0.264 0.000 1.058 48 L CA -0.843 53.829 54.840 -0.281 0.000 0.803 48 L CB 0.905 42.875 42.059 -0.148 0.000 1.212 48 L HN 0.287 nan 8.230 nan 0.000 0.451 49 K N -0.131 120.119 120.400 -0.251 0.000 2.245 49 K HA 0.449 4.769 4.320 0.000 0.000 0.234 49 K C -0.245 176.201 176.600 -0.258 0.000 1.021 49 K CA -0.927 55.143 56.287 -0.363 0.000 0.898 49 K CB 0.921 33.044 32.500 -0.628 0.000 1.163 49 K HN 0.532 nan 8.250 nan 0.000 0.459 50 H N 0.446 119.490 119.070 -0.043 0.000 1.452 50 H HA -0.274 4.282 4.556 0.000 0.000 0.090 50 H C 1.005 176.320 175.328 -0.022 0.000 0.985 50 H CA 1.572 57.603 56.048 -0.029 0.000 1.901 50 H CB -1.191 28.554 29.762 -0.029 0.000 2.257 50 H HN 0.752 nan 8.280 nan 0.000 0.961 51 N N 1.914 120.699 118.700 0.142 0.000 2.430 51 N HA -0.071 4.669 4.740 0.000 0.000 0.186 51 N C 1.812 177.330 175.510 0.013 0.000 1.032 51 N CA 1.051 54.131 53.050 0.050 0.000 0.893 51 N CB -0.083 38.415 38.487 0.018 0.000 0.957 51 N HN 0.393 nan 8.380 nan 0.000 0.442 52 L N 0.247 121.475 121.223 0.008 0.000 2.628 52 L HA 0.171 4.511 4.340 0.000 0.000 0.229 52 L C 0.295 177.203 176.870 0.063 0.000 1.137 52 L CA -0.168 54.665 54.840 -0.011 0.000 0.909 52 L CB 0.030 42.063 42.059 -0.043 0.000 1.137 52 L HN -0.160 nan 8.230 nan 0.000 0.470 53 S N 0.596 116.320 115.700 0.041 0.000 2.552 53 S HA 0.277 4.748 4.470 0.000 0.000 0.289 53 S C 1.270 175.937 174.600 0.113 0.000 1.304 53 S CA 0.863 59.072 58.200 0.014 0.000 1.063 53 S CB 0.906 64.106 63.200 0.001 0.000 0.848 53 S HN 0.653 nan 8.310 nan 0.000 0.499 54 G N 1.951 110.768 108.800 0.029 0.000 2.258 54 G HA2 -0.225 3.735 3.960 0.000 0.000 0.233 54 G HA3 -0.225 3.735 3.960 0.000 0.000 0.233 54 G C -0.070 174.815 174.900 -0.025 0.000 1.006 54 G CA -0.349 44.775 45.100 0.041 0.000 0.620 54 G HN 0.535 nan 8.290 nan 0.000 0.511 55 F N -0.458 119.466 119.950 -0.042 0.000 2.450 55 F HA 0.826 5.353 4.527 0.000 0.000 0.328 55 F C 0.223 175.887 175.800 -0.227 0.000 1.068 55 F CA -0.941 57.046 58.000 -0.022 0.000 1.007 55 F CB 1.016 39.990 39.000 -0.042 0.000 1.251 55 F HN 0.065 nan 8.300 nan 0.000 0.492 56 W N -0.043 121.082 121.300 -0.293 0.000 2.882 56 W HA 0.622 5.283 4.660 0.001 0.000 0.345 56 W C -0.676 175.641 176.519 -0.337 0.000 1.125 56 W CA -0.877 56.235 57.345 -0.388 0.000 1.167 56 W CB 1.767 30.846 29.460 -0.635 0.000 1.431 56 W HN 0.265 nan 8.180 nan 0.000 0.543 57 S N 1.819 117.591 115.700 0.119 0.000 2.532 57 S HA 0.730 5.200 4.470 0.000 0.000 0.299 57 S C -0.801 173.954 174.600 0.258 0.000 1.105 57 S CA -0.716 57.591 58.200 0.179 0.000 1.018 57 S CB 0.544 63.816 63.200 0.120 0.000 1.021 57 S HN 0.493 nan 8.310 nan 0.000 0.483 58 R N 2.534 123.215 120.500 0.302 0.000 2.740 58 R HA 0.467 4.808 4.340 0.000 0.000 0.282 58 R C -0.676 175.729 176.300 0.176 0.000 0.969 58 R CA -0.936 55.312 56.100 0.247 0.000 0.918 58 R CB 1.722 32.181 30.300 0.265 0.000 1.175 58 R HN 0.585 nan 8.270 nan 0.000 0.464 59 R N 2.229 122.803 120.500 0.124 0.000 2.267 59 R HA 0.189 4.529 4.340 0.000 0.000 0.319 59 R C 0.854 177.199 176.300 0.075 0.000 1.067 59 R CA 0.040 56.195 56.100 0.092 0.000 0.936 59 R CB 0.627 30.963 30.300 0.060 0.000 1.006 59 R HN 0.577 nan 8.270 nan 0.000 0.452 60 I N 0.765 121.384 120.570 0.082 0.000 2.556 60 I HA -0.061 4.109 4.170 0.000 0.000 0.251 60 I C 1.216 177.343 176.117 0.016 0.000 1.105 60 I CA 0.861 62.183 61.300 0.037 0.000 1.436 60 I CB 0.164 38.183 38.000 0.031 0.000 1.139 60 I HN 0.679 nan 8.210 nan 0.000 0.438 61 T N -2.700 111.885 114.554 0.051 0.000 2.669 61 T HA 0.174 4.525 4.350 0.000 0.000 0.283 61 T C 0.620 175.322 174.700 0.003 0.000 1.019 61 T CA -0.593 61.524 62.100 0.029 0.000 1.039 61 T CB 1.336 70.245 68.868 0.068 0.000 1.374 61 T HN 0.184 nan 8.240 nan 0.000 0.523 62 E N 0.530 120.716 120.200 -0.022 0.000 2.478 62 E HA -0.121 4.229 4.350 0.000 0.000 0.198 62 E C 1.095 177.630 176.600 -0.109 0.000 1.046 62 E CA 1.389 57.761 56.400 -0.047 0.000 0.870 62 E CB -0.193 29.484 29.700 -0.039 0.000 0.818 62 E HN 0.977 nan 8.360 nan 0.000 0.527 63 E N -0.114 119.987 120.200 -0.166 0.000 2.399 63 E HA 0.047 4.398 4.350 0.000 0.000 0.206 63 E C 0.053 176.469 176.600 -0.307 0.000 0.812 63 E CA -0.295 55.908 56.400 -0.328 0.000 1.138 63 E CB -0.426 29.057 29.700 -0.362 0.000 1.140 63 E HN 0.265 nan 8.360 nan 0.000 0.536 64 H N 0.927 120.050 119.070 0.087 0.000 2.525 64 H HA 0.417 4.974 4.556 0.001 0.000 0.339 64 H C -0.371 175.047 175.328 0.150 0.000 1.109 64 H CA -0.579 55.581 56.048 0.187 0.000 1.352 64 H CB 0.842 30.731 29.762 0.211 0.000 1.461 64 H HN -0.091 nan 8.280 nan 0.000 0.533 65 R N 1.916 122.620 120.500 0.341 0.000 2.686 65 R HA 0.263 4.603 4.340 0.000 0.000 0.283 65 R C -1.289 175.182 176.300 0.284 0.000 0.978 65 R CA -1.284 54.973 56.100 0.263 0.000 0.897 65 R CB 2.294 32.737 30.300 0.237 0.000 1.192 65 R HN 0.414 nan 8.270 nan 0.000 0.457 66 L N 2.906 124.288 121.223 0.264 0.000 2.268 66 L HA 0.322 4.662 4.340 0.000 0.000 0.289 66 L C -0.934 176.165 176.870 0.381 0.000 1.064 66 L CA -0.324 54.691 54.840 0.292 0.000 0.824 66 L CB 1.083 43.279 42.059 0.227 0.000 1.202 66 L HN 0.292 nan 8.230 nan 0.000 0.433 67 V N 7.150 127.271 119.914 0.346 0.000 2.398 67 V HA 0.566 4.686 4.120 0.000 0.000 0.286 67 V C -0.525 175.826 176.094 0.428 0.000 1.026 67 V CA -0.421 62.068 62.300 0.315 0.000 0.868 67 V CB 0.871 32.819 31.823 0.208 0.000 0.982 67 V HN 0.777 nan 8.190 nan 0.000 0.443 68 Y N 2.574 123.087 120.300 0.355 0.000 2.656 68 Y HA 0.918 5.468 4.550 0.000 0.000 0.334 68 Y C -0.553 175.412 175.900 0.108 0.000 1.179 68 Y CA -1.207 57.053 58.100 0.267 0.000 1.050 68 Y CB 1.392 39.871 38.460 0.033 0.000 1.308 68 Y HN 0.721 nan 8.280 nan 0.000 0.456 69 A N 1.064 123.769 122.820 -0.191 0.000 2.423 69 A HA 0.887 5.207 4.320 0.000 0.000 0.304 69 A C -1.773 175.742 177.584 -0.115 0.000 1.104 69 A CA -0.919 50.801 52.037 -0.527 0.000 0.757 69 A CB 1.710 19.861 19.000 -1.414 0.000 1.313 69 A HN 0.840 nan 8.150 nan 0.000 0.423 70 V N 1.006 120.889 119.914 -0.052 0.000 2.604 70 V HA 0.738 4.858 4.120 0.000 0.000 0.305 70 V C 0.398 176.491 176.094 -0.001 0.000 1.043 70 V CA -0.025 62.257 62.300 -0.030 0.000 0.888 70 V CB 1.798 33.570 31.823 -0.085 0.000 0.995 70 V HN 1.237 nan 8.190 nan 0.000 0.429 71 T N -1.285 113.253 114.554 -0.026 0.000 2.927 71 T HA 0.337 4.687 4.350 0.000 0.000 0.286 71 T C 0.667 175.363 174.700 -0.007 0.000 1.040 71 T CA -0.112 61.983 62.100 -0.008 0.000 1.010 71 T CB 1.697 70.553 68.868 -0.020 0.000 1.177 71 T HN 0.739 nan 8.240 nan 0.000 0.546 72 D N -0.259 120.141 120.400 -0.000 0.000 2.371 72 D HA -0.101 4.539 4.640 0.000 0.000 0.221 72 D C 0.732 177.021 176.300 -0.019 0.000 0.986 72 D CA 0.963 54.961 54.000 -0.003 0.000 0.899 72 D CB -0.070 40.731 40.800 0.002 0.000 0.902 72 D HN 0.792 nan 8.370 nan 0.000 0.530 73 D N -0.505 119.879 120.400 -0.026 0.000 2.448 73 D HA -0.013 4.627 4.640 0.000 0.000 0.256 73 D C 0.485 176.756 176.300 -0.048 0.000 1.108 73 D CA -0.010 53.970 54.000 -0.033 0.000 0.848 73 D CB 0.272 41.059 40.800 -0.023 0.000 1.281 73 D HN 0.199 nan 8.370 nan 0.000 0.509 74 S N -0.218 115.449 115.700 -0.056 0.000 2.651 74 S HA 0.600 5.070 4.470 0.000 0.000 0.279 74 S C -1.362 173.177 174.600 -0.102 0.000 1.148 74 S CA -0.967 57.187 58.200 -0.077 0.000 0.837 74 S CB 2.354 65.518 63.200 -0.061 0.000 1.138 74 S HN 0.072 nan 8.310 nan 0.000 0.478 75 L N 1.480 122.620 121.223 -0.138 0.000 2.298 75 L HA 0.569 4.909 4.340 0.000 0.000 0.284 75 L C -1.265 175.508 176.870 -0.163 0.000 1.013 75 L CA -0.852 53.887 54.840 -0.168 0.000 0.824 75 L CB 0.756 42.661 42.059 -0.257 0.000 1.221 75 L HN 0.749 nan 8.230 nan 0.000 0.418 76 L N 6.940 128.115 121.223 -0.080 0.000 2.270 76 L HA 0.404 4.744 4.340 0.000 0.000 0.286 76 L C -0.282 176.622 176.870 0.055 0.000 1.059 76 L CA -0.286 54.541 54.840 -0.023 0.000 0.839 76 L CB 0.527 42.610 42.059 0.041 0.000 1.221 76 L HN 0.533 nan 8.230 nan 0.000 0.431 77 I N 2.854 123.358 120.570 -0.110 0.000 2.322 77 I HA 0.139 4.309 4.170 0.000 0.000 0.292 77 I C 1.200 177.394 176.117 0.128 0.000 1.060 77 I CA 0.137 61.393 61.300 -0.074 0.000 1.309 77 I CB 1.576 39.225 38.000 -0.585 0.000 1.415 77 I HN 0.708 nan 8.210 nan 0.000 0.492 78 A N 5.460 128.429 122.820 0.248 0.000 2.132 78 A HA 0.667 4.988 4.320 0.000 0.000 0.213 78 A C 0.913 178.607 177.584 0.183 0.000 1.154 78 A CA 0.759 52.910 52.037 0.189 0.000 0.753 78 A CB 0.152 19.192 19.000 0.068 0.000 0.826 78 A HN 0.789 nan 8.150 nan 0.000 0.469 79 A N -2.544 120.420 122.820 0.240 0.000 2.581 79 A HA 0.452 4.772 4.320 0.000 0.000 0.294 79 A C -0.288 177.499 177.584 0.338 0.000 1.035 79 A CA 0.147 52.352 52.037 0.281 0.000 0.684 79 A CB -0.209 18.922 19.000 0.220 0.000 1.282 79 A HN 1.280 nan 8.150 nan 0.000 0.417 80 C N -0.156 119.392 119.300 0.413 0.000 3.395 80 C HA 0.820 5.280 4.460 0.000 0.000 0.264 80 C C -0.098 175.229 174.990 0.561 0.000 2.141 80 C CA -0.225 59.064 59.018 0.451 0.000 1.689 80 C CB -1.210 26.843 27.740 0.521 0.000 3.416 80 C HN 1.023 nan 8.230 nan 0.000 0.432 81 R N -0.167 120.629 120.500 0.493 0.000 2.594 81 R HA 0.454 4.794 4.340 0.000 0.000 0.265 81 R C -2.291 174.249 176.300 0.401 0.000 1.070 81 R CA -0.278 56.099 56.100 0.462 0.000 0.909 81 R CB 1.630 32.004 30.300 0.124 0.000 1.243 81 R HN 0.384 nan 8.270 nan 0.000 0.455 82 Y N 3.701 124.276 120.300 0.458 0.000 2.320 82 Y HA 0.393 4.944 4.550 0.001 0.000 0.334 82 Y C -0.604 175.230 175.900 -0.111 0.000 1.055 82 Y CA -0.045 58.137 58.100 0.137 0.000 1.143 82 Y CB 0.859 39.321 38.460 0.003 0.000 1.193 82 Y HN 0.493 nan 8.280 nan 0.000 0.477 83 H N 5.432 124.237 119.070 -0.442 0.000 2.529 83 H HA 0.296 4.852 4.556 0.000 0.000 0.348 83 H C -1.206 173.840 175.328 -0.470 0.000 1.152 83 H CA -0.511 55.364 56.048 -0.289 0.000 1.202 83 H CB 1.682 31.314 29.762 -0.216 0.000 1.562 83 H HN 0.660 nan 8.280 nan 0.000 0.515 84 Y N 0.000 120.350 120.300 0.083 0.000 2.660 84 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 84 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 84 Y CB 0.000 38.516 38.460 0.094 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758