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 3ohj_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.310 124.130 122.820 0.000 0.000 2.475 2 A HA 0.351 4.671 4.320 -0.000 0.000 0.295 2 A C 0.280 177.864 177.584 0.000 0.000 1.457 2 A CA 1.786 53.823 52.037 0.000 0.000 0.734 2 A CB -3.188 15.812 19.000 0.000 0.000 1.118 2 A HN 2.890 nan 8.150 nan 0.000 0.400 3 H N -0.993 118.077 119.070 0.000 0.000 2.582 3 H HA 0.860 5.416 4.556 -0.000 0.000 0.345 3 H C 0.514 175.842 175.328 0.000 0.000 1.104 3 H CA 1.081 57.129 56.048 0.000 0.000 1.390 3 H CB 0.482 30.244 29.762 0.000 0.000 1.461 3 H HN 1.846 nan 8.280 nan 0.000 0.551 4 K N 0.272 120.672 120.400 0.000 0.000 2.879 4 K HA 0.901 5.221 4.320 -0.000 0.000 0.287 4 K C 0.872 177.472 176.600 0.000 0.000 0.988 4 K CA 0.548 56.835 56.287 0.000 0.000 1.528 4 K CB -0.638 31.862 32.500 0.000 0.000 2.046 4 K HN 1.907 nan 8.250 nan 0.000 0.785 5 K N -0.284 120.116 120.400 0.000 0.000 2.318 5 K HA 0.468 4.788 4.320 -0.000 0.000 0.288 5 K C -0.051 176.549 176.600 0.000 0.000 1.661 5 K CA 0.024 56.311 56.287 0.000 0.000 0.879 5 K CB -0.136 32.364 32.500 0.000 0.000 1.414 5 K HN 1.553 nan 8.250 nan 0.000 0.435 6 G N -0.192 108.608 108.800 0.000 0.000 2.476 6 G HA2 0.917 4.877 3.960 -0.000 0.000 0.286 6 G HA3 0.917 4.877 3.960 -0.000 0.000 0.286 6 G C 0.158 175.058 174.900 0.000 0.000 1.177 6 G CA 0.199 45.299 45.100 0.000 0.000 0.870 6 G HN 1.863 nan 8.290 nan 0.000 0.528 7 L N 0.183 121.406 121.223 0.000 0.000 2.385 7 L HA 0.904 5.244 4.340 -0.000 0.000 0.273 7 L C 0.640 177.510 176.870 0.000 0.000 0.990 7 L CA -0.479 54.361 54.840 0.000 0.000 0.821 7 L CB 1.799 43.858 42.059 0.000 0.000 1.279 7 L HN 1.121 nan 8.230 nan 0.000 0.412 8 G N 1.257 110.057 108.800 0.000 0.000 3.058 8 G HA2 0.564 4.524 3.960 -0.000 0.000 0.316 8 G HA3 0.564 4.524 3.960 -0.000 0.000 0.316 8 G C 0.774 175.674 174.900 0.000 0.000 0.951 8 G CA 0.730 45.830 45.100 0.000 0.000 1.535 8 G HN 1.712 nan 8.290 nan 0.000 0.500 9 S N 1.268 116.969 115.700 0.000 0.000 2.754 9 S HA 0.215 4.685 4.470 -0.000 0.000 0.223 9 S C 1.226 175.826 174.600 0.000 0.000 0.951 9 S CA -0.107 58.093 58.200 0.000 0.000 0.954 9 S CB -0.158 63.042 63.200 0.000 0.000 0.780 9 S HN 0.378 nan 8.310 nan 0.000 0.509 10 T N 1.380 115.935 114.554 0.000 0.000 2.761 10 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 10 T C 0.990 175.691 174.700 0.000 0.000 0.931 10 T CA -0.010 62.090 62.100 0.000 0.000 1.164 10 T CB 0.878 69.747 68.868 0.001 0.000 0.876 10 T HN 0.438 nan 8.240 nan 0.000 0.534 11 R N 1.995 122.496 120.500 0.000 0.000 2.334 11 R HA 0.191 4.531 4.340 -0.000 0.000 0.212 11 R C 1.073 177.373 176.300 0.001 0.000 0.897 11 R CA 0.023 56.123 56.100 0.001 0.000 1.056 11 R CB 0.324 30.625 30.300 0.000 0.000 1.046 11 R HN 0.351 nan 8.270 nan 0.000 0.513 12 N N -0.133 118.567 118.700 0.001 0.000 2.235 12 N HA 0.081 4.821 4.740 -0.000 0.000 0.209 12 N C 0.054 175.564 175.510 0.001 0.000 1.122 12 N CA 0.181 53.232 53.050 0.001 0.000 0.845 12 N CB 0.992 39.479 38.487 0.001 0.000 1.004 12 N HN 0.114 nan 8.380 nan 0.000 0.499 13 G N 0.590 109.390 108.800 0.001 0.000 2.491 13 G HA2 0.432 4.392 3.960 -0.000 0.000 0.242 13 G HA3 0.432 4.392 3.960 -0.000 0.000 0.242 13 G C -0.028 174.873 174.900 0.001 0.000 1.266 13 G CA 0.042 45.142 45.100 0.001 0.000 0.844 13 G HN 0.258 nan 8.290 nan 0.000 0.571 14 R N 0.015 120.516 120.500 0.001 0.000 7.531 14 R HA 0.179 4.519 4.340 -0.000 0.000 0.240 14 R C -2.188 174.113 176.300 0.001 0.000 0.862 14 R CA -0.347 55.753 56.100 0.001 0.000 1.822 14 R CB 0.121 30.422 30.300 0.001 0.000 1.176 14 R HN 0.858 nan 8.270 nan 0.000 0.908 15 D N 0.637 121.038 120.400 0.002 0.000 2.722 15 D HA 0.340 4.980 4.640 -0.000 0.000 0.231 15 D C -0.953 175.348 176.300 0.002 0.000 1.218 15 D CA -0.141 53.860 54.000 0.002 0.000 0.753 15 D CB 1.929 42.730 40.800 0.002 0.000 1.471 15 D HN 0.342 nan 8.370 nan 0.000 0.455 16 S N 0.641 116.343 115.700 0.002 0.000 2.606 16 S HA 0.306 4.776 4.470 -0.000 0.000 0.257 16 S C -0.312 174.290 174.600 0.003 0.000 1.327 16 S CA -0.620 57.581 58.200 0.003 0.000 0.984 16 S CB 0.442 63.644 63.200 0.003 0.000 0.941 16 S HN 0.384 nan 8.310 nan 0.000 0.576 17 Q N 0.580 120.382 119.800 0.003 0.000 2.256 17 Q HA 0.674 5.014 4.340 -0.000 0.000 0.257 17 Q C -0.500 175.502 176.000 0.004 0.000 0.936 17 Q CA -0.990 54.815 55.803 0.003 0.000 0.903 17 Q CB 1.048 29.788 28.738 0.003 0.000 1.263 17 Q HN 0.656 nan 8.270 nan 0.000 0.440 18 A N 2.923 125.746 122.820 0.005 0.000 2.610 18 A HA -0.131 4.189 4.320 -0.000 0.000 0.250 18 A C 0.534 178.121 177.584 0.006 0.000 0.978 18 A CA 0.295 52.336 52.037 0.006 0.000 0.827 18 A CB 0.084 19.088 19.000 0.007 0.000 0.867 18 A HN 0.692 nan 8.150 nan 0.000 0.495 19 K N 1.654 122.058 120.400 0.007 0.000 2.374 19 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 19 K C 0.199 176.804 176.600 0.007 0.000 1.023 19 K CA -0.000 56.291 56.287 0.007 0.000 1.103 19 K CB 0.189 32.694 32.500 0.009 0.000 0.848 19 K HN 0.807 nan 8.250 nan 0.000 0.528 20 R N 0.733 121.238 120.500 0.008 0.000 3.251 20 R HA -0.197 4.143 4.340 -0.000 0.000 0.249 20 R C 0.043 176.347 176.300 0.007 0.000 0.949 20 R CA 0.447 56.552 56.100 0.008 0.000 0.645 20 R CB -3.069 27.234 30.300 0.005 0.000 1.065 20 R HN 0.201 nan 8.270 nan 0.000 0.452 21 L N -0.239 120.991 121.223 0.011 0.000 2.482 21 L HA 0.636 4.976 4.340 -0.000 0.000 0.242 21 L C 1.500 178.375 176.870 0.009 0.000 1.210 21 L CA 0.711 55.558 54.840 0.012 0.000 0.819 21 L CB 0.671 42.741 42.059 0.019 0.000 1.203 21 L HN 0.599 nan 8.230 nan 0.000 0.495 22 G N -0.983 107.818 108.800 0.002 0.000 2.408 22 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.682 22 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.682 22 G C -1.169 173.676 174.900 -0.092 0.000 1.303 22 G CA -0.888 44.205 45.100 -0.013 0.000 0.966 22 G HN 0.428 nan 8.290 nan 0.000 0.560 23 V N 1.329 121.156 119.914 -0.145 0.000 2.763 23 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 23 V C 1.133 177.016 176.094 -0.352 0.000 1.059 23 V CA 0.656 62.779 62.300 -0.296 0.000 1.138 23 V CB 1.401 33.029 31.823 -0.326 0.000 0.940 23 V HN 0.778 nan 8.190 nan 0.000 0.489 24 K N 2.562 122.749 120.400 -0.355 0.000 2.436 24 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 24 K C 0.470 176.854 176.600 -0.362 0.000 1.174 24 K CA -0.008 56.107 56.287 -0.288 0.000 0.951 24 K CB 0.516 32.931 32.500 -0.140 0.000 1.040 24 K HN 0.385 nan 8.250 nan 0.000 0.536 25 R N 0.031 120.306 120.500 -0.375 0.000 2.621 25 R HA 0.409 4.749 4.340 -0.000 0.000 0.292 25 R C -1.241 174.912 176.300 -0.245 0.000 0.969 25 R CA -0.628 55.323 56.100 -0.249 0.000 0.887 25 R CB 0.785 31.041 30.300 -0.074 0.000 1.180 25 R HN -0.090 nan 8.270 nan 0.000 0.450 26 Y N 0.058 120.425 120.300 0.112 0.000 2.457 26 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 26 Y C 0.764 176.775 175.900 0.186 0.000 1.119 26 Y CA -0.935 57.226 58.100 0.103 0.000 1.143 26 Y CB 1.247 39.688 38.460 -0.031 0.000 1.230 26 Y HN 0.537 nan 8.280 nan 0.000 0.469 27 E N 0.960 121.391 120.200 0.384 0.000 2.696 27 E HA 0.030 4.380 4.350 -0.000 0.000 0.270 27 E C 1.034 177.765 176.600 0.218 0.000 0.958 27 E CA 1.455 58.084 56.400 0.382 0.000 0.964 27 E CB -0.019 29.851 29.700 0.283 0.000 0.948 27 E HN 0.925 nan 8.360 nan 0.000 0.472 28 G N 3.095 112.004 108.800 0.181 0.000 2.162 28 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 28 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 28 G C 0.053 175.014 174.900 0.103 0.000 0.976 28 G CA 0.529 45.700 45.100 0.118 0.000 0.655 28 G HN 0.576 nan 8.290 nan 0.000 0.533 29 Q N 0.018 119.891 119.800 0.122 0.000 2.257 29 Q HA 0.540 4.880 4.340 -0.000 0.000 0.255 29 Q C 0.533 176.576 176.000 0.073 0.000 0.920 29 Q CA -0.681 55.179 55.803 0.096 0.000 0.927 29 Q CB 2.009 30.814 28.738 0.112 0.000 1.229 29 Q HN 0.217 nan 8.270 nan 0.000 0.433 30 V N 3.705 123.652 119.914 0.055 0.000 2.655 30 V HA 0.226 4.346 4.120 -0.000 0.000 0.300 30 V C 0.315 176.431 176.094 0.037 0.000 1.044 30 V CA -0.175 62.151 62.300 0.043 0.000 1.095 30 V CB 0.533 32.377 31.823 0.035 0.000 0.952 30 V HN 0.603 nan 8.190 nan 0.000 0.485 31 V N 2.915 122.848 119.914 0.032 0.000 3.160 31 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 31 V C -0.579 175.530 176.094 0.026 0.000 1.181 31 V CA -1.285 61.031 62.300 0.027 0.000 1.047 31 V CB 2.398 34.236 31.823 0.025 0.000 1.068 31 V HN 0.803 nan 8.190 nan 0.000 0.441 32 R N 1.433 121.948 120.500 0.026 0.000 2.604 32 R HA 0.783 5.123 4.340 -0.000 0.000 0.287 32 R C 0.023 176.344 176.300 0.036 0.000 0.970 32 R CA -0.198 55.917 56.100 0.026 0.000 0.946 32 R CB 1.925 32.238 30.300 0.021 0.000 1.127 32 R HN 1.154 nan 8.270 nan 0.000 0.473 33 A N 1.036 123.878 122.820 0.037 0.000 2.546 33 A HA 0.371 4.691 4.320 -0.000 0.000 0.243 33 A C 1.262 178.889 177.584 0.073 0.000 1.063 33 A CA 1.099 53.169 52.037 0.055 0.000 0.757 33 A CB -0.413 18.615 19.000 0.046 0.000 0.991 33 A HN 0.968 nan 8.150 nan 0.000 0.503 34 G N 2.273 111.151 108.800 0.130 0.000 2.279 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 34 G C 0.326 175.283 174.900 0.095 0.000 1.015 34 G CA 0.119 45.295 45.100 0.127 0.000 0.621 34 G HN 0.884 nan 8.290 nan 0.000 0.506 35 N N 1.607 120.351 118.700 0.074 0.000 2.292 35 N HA 0.242 4.982 4.740 -0.000 0.000 0.258 35 N C 0.581 176.139 175.510 0.080 0.000 1.261 35 N CA 0.295 53.374 53.050 0.049 0.000 0.845 35 N CB 0.562 39.069 38.487 0.032 0.000 1.064 35 N HN 0.609 nan 8.380 nan 0.000 0.471 36 I N 2.748 123.343 120.570 0.041 0.000 2.532 36 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 36 I C 0.161 176.283 176.117 0.008 0.000 1.014 36 I CA -0.033 61.303 61.300 0.059 0.000 1.340 36 I CB 0.788 38.797 38.000 0.016 0.000 1.422 36 I HN 0.561 nan 8.210 nan 0.000 0.528 37 L N 6.266 127.488 121.223 -0.001 0.000 2.624 37 L HA 0.326 4.666 4.340 -0.000 0.000 0.222 37 L C -0.136 176.651 176.870 -0.140 0.000 1.046 37 L CA 0.305 55.096 54.840 -0.080 0.000 0.872 37 L CB 0.455 42.454 42.059 -0.101 0.000 1.190 37 L HN 0.421 nan 8.230 nan 0.000 0.487 38 V N 0.472 120.323 119.914 -0.104 0.000 2.808 38 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 38 V C -0.955 175.113 176.094 -0.043 0.000 1.099 38 V CA -0.782 61.434 62.300 -0.139 0.000 0.920 38 V CB 2.488 34.176 31.823 -0.224 0.000 1.014 38 V HN 0.064 nan 8.190 nan 0.000 0.425 39 R N 3.925 124.403 120.500 -0.037 0.000 2.437 39 R HA 0.698 5.038 4.340 -0.000 0.000 0.310 39 R C -0.710 175.607 176.300 0.029 0.000 0.955 39 R CA -0.458 55.648 56.100 0.011 0.000 0.851 39 R CB 2.010 32.311 30.300 0.001 0.000 1.161 39 R HN 0.992 nan 8.270 nan 0.000 0.446 40 Q N 0.804 120.642 119.800 0.064 0.000 2.472 40 Q HA 0.457 4.797 4.340 -0.000 0.000 0.281 40 Q C -0.332 175.678 176.000 0.018 0.000 0.997 40 Q CA -1.008 54.831 55.803 0.059 0.000 0.828 40 Q CB 1.466 30.268 28.738 0.106 0.000 1.443 40 Q HN 0.148 nan 8.270 nan 0.000 0.390 41 R N 1.141 121.620 120.500 -0.035 0.000 2.107 41 R HA 0.114 4.454 4.340 -0.000 0.000 0.223 41 R C 1.346 177.459 176.300 -0.311 0.000 1.138 41 R CA 2.079 58.116 56.100 -0.106 0.000 0.900 41 R CB -1.011 29.237 30.300 -0.086 0.000 0.814 41 R HN 0.720 nan 8.270 nan 0.000 0.437 42 G N -1.721 106.853 108.800 -0.376 0.000 3.227 42 G HA2 0.069 4.029 3.960 -0.000 0.000 0.171 42 G HA3 0.069 4.029 3.960 -0.000 0.000 0.171 42 G C 0.169 174.725 174.900 -0.573 0.000 1.463 42 G CA 0.260 44.903 45.100 -0.761 0.000 1.016 42 G HN 0.319 nan 8.290 nan 0.000 0.594 43 T N -0.146 114.229 114.554 -0.299 0.000 3.186 43 T HA 0.159 4.509 4.350 -0.000 0.000 0.257 43 T C 1.989 176.673 174.700 -0.025 0.000 1.029 43 T CA -0.040 62.060 62.100 -0.000 0.000 0.916 43 T CB -0.431 68.506 68.868 0.115 0.000 1.041 43 T HN 0.398 nan 8.240 nan 0.000 0.562 44 R N 0.092 120.565 120.500 -0.046 0.000 2.338 44 R HA -0.163 4.177 4.340 -0.000 0.000 0.272 44 R C -0.475 175.656 176.300 -0.281 0.000 1.180 44 R CA 1.405 57.447 56.100 -0.095 0.000 1.020 44 R CB -0.328 30.010 30.300 0.064 0.000 0.885 44 R HN 0.378 nan 8.270 nan 0.000 0.488 45 F N -0.374 119.534 119.950 -0.070 0.000 2.561 45 F HA 0.376 4.903 4.527 -0.000 0.000 0.313 45 F C -0.234 175.438 175.800 -0.212 0.000 1.126 45 F CA -1.055 56.867 58.000 -0.130 0.000 0.918 45 F CB 1.766 40.721 39.000 -0.075 0.000 1.199 45 F HN -0.361 nan 8.300 nan 0.000 0.444 46 K N 3.903 124.123 120.400 -0.299 0.000 2.123 46 K HA 0.483 4.803 4.320 -0.000 0.000 0.259 46 K C -2.738 173.656 176.600 -0.344 0.000 0.960 46 K CA -1.909 54.136 56.287 -0.403 0.000 0.872 46 K CB 1.270 33.314 32.500 -0.760 0.000 1.079 46 K HN 0.189 nan 8.250 nan 0.000 0.440 47 P HA 0.061 nan 4.420 nan 0.000 0.276 47 P C -0.428 176.809 177.300 -0.106 0.000 1.230 47 P CA -0.084 62.907 63.100 -0.182 0.000 0.776 47 P CB 1.265 32.863 31.700 -0.170 0.000 0.888 48 G N 2.740 111.391 108.800 -0.249 0.000 3.008 48 G HA2 0.324 4.284 3.960 -0.000 0.000 0.181 48 G HA3 0.324 4.284 3.960 -0.000 0.000 0.181 48 G C -0.750 174.150 174.900 -0.000 0.000 1.309 48 G CA -0.933 44.032 45.100 -0.225 0.000 1.009 48 G HN 0.320 nan 8.290 nan 0.000 0.584 49 K N 1.457 122.090 120.400 0.390 0.000 2.473 49 K HA -0.024 4.296 4.320 -0.000 0.000 0.277 49 K C -0.245 176.393 176.600 0.064 0.000 1.052 49 K CA 0.577 56.985 56.287 0.202 0.000 1.114 49 K CB -0.002 32.615 32.500 0.195 0.000 0.869 49 K HN 0.452 nan 8.250 nan 0.000 0.481 50 N N 0.388 119.086 118.700 -0.004 0.000 2.738 50 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 50 N C -1.499 173.940 175.510 -0.119 0.000 1.047 50 N CA 0.726 53.748 53.050 -0.048 0.000 0.707 50 N CB -0.937 37.541 38.487 -0.015 0.000 0.937 50 N HN 0.217 nan 8.380 nan 0.000 0.545 51 V N -0.352 119.447 119.914 -0.192 0.000 2.577 51 V HA 0.599 4.719 4.120 -0.000 0.000 0.294 51 V C 0.884 176.703 176.094 -0.459 0.000 1.052 51 V CA -0.507 61.601 62.300 -0.320 0.000 0.891 51 V CB 1.823 33.486 31.823 -0.267 0.000 1.017 51 V HN 0.356 nan 8.190 nan 0.000 0.436 52 G N 3.756 112.021 108.800 -0.892 0.000 2.580 52 G HA2 0.713 4.673 3.960 -0.000 0.000 0.278 52 G HA3 0.713 4.673 3.960 -0.000 0.000 0.278 52 G C -0.610 173.805 174.900 -0.807 0.000 1.212 52 G CA -0.503 43.988 45.100 -1.015 0.000 0.939 52 G HN 0.797 nan 8.290 nan 0.000 0.513 53 M N 0.617 120.075 119.600 -0.237 0.000 2.324 53 M HA 0.619 5.099 4.480 -0.000 0.000 0.288 53 M C -0.162 176.253 176.300 0.191 0.000 1.097 53 M CA -0.599 54.739 55.300 0.065 0.000 0.928 53 M CB 1.978 34.556 32.600 -0.037 0.000 1.648 53 M HN 0.734 nan 8.290 nan 0.000 0.460 54 G N 2.529 111.462 108.800 0.222 0.000 2.511 54 G HA2 0.424 4.384 3.960 -0.000 0.000 0.316 54 G HA3 0.424 4.384 3.960 -0.000 0.000 0.316 54 G C 0.119 174.973 174.900 -0.077 0.000 1.210 54 G CA -0.875 44.269 45.100 0.073 0.000 0.969 54 G HN 0.981 nan 8.290 nan 0.000 0.492 55 R N -0.252 120.199 120.500 -0.081 0.000 2.178 55 R HA -0.187 4.153 4.340 -0.000 0.000 0.257 55 R C 1.229 177.465 176.300 -0.106 0.000 1.163 55 R CA 1.977 58.011 56.100 -0.110 0.000 0.981 55 R CB -0.135 30.134 30.300 -0.052 0.000 0.878 55 R HN 0.670 nan 8.270 nan 0.000 0.454 56 D N -1.351 119.048 120.400 -0.002 0.000 2.368 56 D HA -0.002 4.638 4.640 -0.000 0.000 0.218 56 D C -0.048 176.450 176.300 0.330 0.000 1.112 56 D CA -0.359 53.733 54.000 0.153 0.000 0.834 56 D CB -0.268 40.592 40.800 0.100 0.000 0.953 56 D HN 0.252 nan 8.370 nan 0.000 0.505 57 F N -0.815 119.155 119.950 0.033 0.000 2.746 57 F HA -0.232 4.295 4.527 -0.000 0.000 0.315 57 F C 0.168 175.997 175.800 0.049 0.000 0.666 57 F CA 0.663 58.685 58.000 0.036 0.000 1.381 57 F CB -2.405 36.611 39.000 0.026 0.000 1.739 57 F HN -0.117 nan 8.300 nan 0.000 0.322 58 T N 3.310 117.973 114.554 0.181 0.000 2.814 58 T HA 0.520 4.870 4.350 -0.000 0.000 0.297 58 T C 0.487 175.322 174.700 0.225 0.000 0.956 58 T CA -0.208 61.986 62.100 0.157 0.000 1.123 58 T CB 0.661 69.588 68.868 0.098 0.000 0.902 58 T HN 0.122 nan 8.240 nan 0.000 0.528 59 L N 4.878 126.193 121.223 0.154 0.000 2.357 59 L HA 0.755 5.095 4.340 -0.000 0.000 0.273 59 L C -0.279 176.710 176.870 0.198 0.000 1.080 59 L CA -0.927 53.968 54.840 0.091 0.000 0.803 59 L CB 0.582 42.605 42.059 -0.059 0.000 1.174 59 L HN 0.683 nan 8.230 nan 0.000 0.443 60 F N -0.354 119.555 119.950 -0.068 0.000 2.654 60 F HA 0.816 5.343 4.527 0.000 0.000 0.308 60 F C -0.184 175.583 175.800 -0.054 0.000 1.108 60 F CA -1.344 56.619 58.000 -0.061 0.000 0.957 60 F CB 0.989 39.962 39.000 -0.046 0.000 1.309 60 F HN 0.499 nan 8.300 nan 0.000 0.446 61 A N 1.812 124.675 122.820 0.073 0.000 2.466 61 A HA 0.453 4.773 4.320 -0.000 0.000 0.238 61 A C 0.199 177.791 177.584 0.014 0.000 1.074 61 A CA -0.199 51.836 52.037 -0.002 0.000 0.774 61 A CB 0.272 19.294 19.000 0.036 0.000 1.015 61 A HN 0.999 nan 8.150 nan 0.000 0.498 62 L N 1.255 122.452 121.223 -0.043 0.000 2.672 62 L HA 0.201 4.541 4.340 -0.000 0.000 0.236 62 L C 0.078 176.958 176.870 0.016 0.000 1.092 62 L CA 0.273 55.104 54.840 -0.015 0.000 0.887 62 L CB 0.534 42.545 42.059 -0.080 0.000 1.168 62 L HN 0.720 nan 8.230 nan 0.000 0.502 63 V N -5.476 114.444 119.914 0.009 0.000 3.181 63 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 63 V C -1.217 174.888 176.094 0.019 0.000 1.214 63 V CA -1.164 61.146 62.300 0.015 0.000 1.053 63 V CB 1.833 33.661 31.823 0.008 0.000 1.069 63 V HN -0.174 nan 8.190 nan 0.000 0.441 64 D N 0.634 121.046 120.400 0.020 0.000 2.357 64 D HA 0.692 5.332 4.640 -0.000 0.000 0.242 64 D C 0.485 176.797 176.300 0.020 0.000 1.153 64 D CA 1.727 55.739 54.000 0.021 0.000 0.918 64 D CB 1.090 41.901 40.800 0.019 0.000 1.181 64 D HN 1.484 nan 8.370 nan 0.000 0.435 65 G N -1.184 107.630 108.800 0.023 0.000 2.351 65 G HA2 0.135 4.095 3.960 -0.000 0.000 0.353 65 G HA3 0.135 4.095 3.960 -0.000 0.000 0.353 65 G C -1.115 173.804 174.900 0.033 0.000 1.358 65 G CA -0.961 44.154 45.100 0.025 0.000 0.995 65 G HN 0.406 nan 8.290 nan 0.000 0.611 66 V N -0.091 119.847 119.914 0.039 0.000 2.811 66 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 66 V C 1.071 177.204 176.094 0.064 0.000 1.063 66 V CA -0.383 61.949 62.300 0.054 0.000 1.088 66 V CB 1.442 33.299 31.823 0.057 0.000 0.982 66 V HN 0.745 nan 8.190 nan 0.000 0.485 67 V N 5.164 125.129 119.914 0.086 0.000 2.498 67 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 67 V C 0.200 176.389 176.094 0.158 0.000 1.048 67 V CA -0.343 62.015 62.300 0.096 0.000 0.967 67 V CB 1.129 33.023 31.823 0.119 0.000 0.988 67 V HN 1.071 nan 8.190 nan 0.000 0.473 68 E N 3.748 124.037 120.200 0.148 0.000 2.256 68 E HA 0.677 5.027 4.350 -0.000 0.000 0.267 68 E C -1.704 175.041 176.600 0.241 0.000 0.892 68 E CA -0.782 55.756 56.400 0.229 0.000 0.775 68 E CB 2.080 31.876 29.700 0.160 0.000 1.207 68 E HN 0.341 nan 8.360 nan 0.000 0.420 69 F N 0.724 120.797 119.950 0.205 0.000 2.492 69 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 69 F C 0.147 176.103 175.800 0.259 0.000 1.079 69 F CA -0.489 57.660 58.000 0.248 0.000 0.967 69 F CB 2.361 41.491 39.000 0.217 0.000 1.169 69 F HN 0.426 nan 8.300 nan 0.000 0.472 70 Q N 2.083 122.150 119.800 0.446 0.000 2.331 70 Q HA 0.271 4.611 4.340 -0.000 0.000 0.272 70 Q C -1.896 174.297 176.000 0.322 0.000 1.062 70 Q CA -0.830 55.177 55.803 0.341 0.000 0.806 70 Q CB 2.765 31.709 28.738 0.344 0.000 1.312 70 Q HN 0.602 nan 8.270 nan 0.000 0.431 71 D N 0.962 121.493 120.400 0.217 0.000 2.326 71 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 71 D C -0.583 175.792 176.300 0.124 0.000 1.001 71 D CA -0.225 53.878 54.000 0.172 0.000 0.961 71 D CB 0.927 41.797 40.800 0.117 0.000 1.183 71 D HN 0.588 nan 8.370 nan 0.000 0.502 72 R N 1.467 122.035 120.500 0.114 0.000 2.442 72 R HA 0.339 4.679 4.340 -0.000 0.000 0.312 72 R C 1.107 177.446 176.300 0.065 0.000 0.869 72 R CA -0.158 55.984 56.100 0.070 0.000 1.043 72 R CB -0.299 30.023 30.300 0.037 0.000 1.433 72 R HN 0.590 nan 8.270 nan 0.000 0.634 73 G N 2.917 111.749 108.800 0.053 0.000 2.693 73 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.354 73 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.354 73 G C 1.147 176.070 174.900 0.039 0.000 1.207 73 G CA 1.044 46.164 45.100 0.034 0.000 0.958 73 G HN 0.348 nan 8.290 nan 0.000 0.560 74 R N 0.415 120.934 120.500 0.032 0.000 2.261 74 R HA 0.048 4.388 4.340 -0.000 0.000 0.236 74 R C 2.648 178.980 176.300 0.053 0.000 1.141 74 R CA 1.250 57.369 56.100 0.031 0.000 1.001 74 R CB -0.739 29.575 30.300 0.023 0.000 0.866 74 R HN 0.589 nan 8.270 nan 0.000 0.468 75 L N -0.842 120.430 121.223 0.082 0.000 2.202 75 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 75 L C 1.090 178.108 176.870 0.247 0.000 1.083 75 L CA 0.904 55.833 54.840 0.148 0.000 0.790 75 L CB -0.320 41.810 42.059 0.119 0.000 0.942 75 L HN 0.376 nan 8.230 nan 0.000 0.452 76 G N 0.179 109.111 108.800 0.220 0.000 2.371 76 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.663 76 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.663 76 G C -1.023 173.996 174.900 0.197 0.000 1.311 76 G CA -0.981 44.187 45.100 0.112 0.000 0.985 76 G HN 0.125 nan 8.290 nan 0.000 0.566 77 R N -0.596 119.862 120.500 -0.069 0.000 2.404 77 R HA 0.651 4.991 4.340 -0.000 0.000 0.291 77 R C -1.207 175.043 176.300 -0.084 0.000 1.025 77 R CA -0.456 55.651 56.100 0.012 0.000 0.991 77 R CB 1.074 31.230 30.300 -0.241 0.000 1.053 77 R HN 0.459 nan 8.270 nan 0.000 0.479 78 Y N 0.179 120.512 120.300 0.054 0.000 2.462 78 Y HA 0.375 4.925 4.550 0.000 0.000 0.346 78 Y C -0.189 175.570 175.900 -0.235 0.000 0.976 78 Y CA -0.991 57.056 58.100 -0.087 0.000 1.044 78 Y CB 2.070 40.480 38.460 -0.084 0.000 1.230 78 Y HN 0.221 nan 8.280 nan 0.000 0.455 79 V N 4.211 123.920 119.914 -0.342 0.000 2.483 79 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 79 V C -0.416 175.331 176.094 -0.578 0.000 1.035 79 V CA -0.625 61.345 62.300 -0.550 0.000 0.896 79 V CB 1.236 32.681 31.823 -0.629 0.000 0.986 79 V HN 0.777 nan 8.190 nan 0.000 0.447 80 H N 2.496 121.476 119.070 -0.152 0.000 2.834 80 H HA 0.669 5.225 4.556 0.000 0.000 0.369 80 H C -1.312 173.973 175.328 -0.073 0.000 1.174 80 H CA -0.642 55.361 56.048 -0.074 0.000 1.165 80 H CB 2.458 32.205 29.762 -0.025 0.000 1.820 80 H HN 0.372 nan 8.280 nan 0.000 0.558 81 V N 2.311 122.272 119.914 0.077 0.000 2.407 81 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 81 V C 0.150 176.273 176.094 0.049 0.000 1.018 81 V CA -0.993 61.333 62.300 0.045 0.000 0.842 81 V CB 1.274 33.101 31.823 0.006 0.000 0.996 81 V HN 0.651 nan 8.190 nan 0.000 0.426 82 R N 5.380 125.908 120.500 0.047 0.000 2.265 82 R HA 0.538 4.878 4.340 -0.000 0.000 0.314 82 R C -2.575 173.739 176.300 0.023 0.000 1.053 82 R CA -1.480 54.637 56.100 0.027 0.000 0.931 82 R CB 0.918 31.230 30.300 0.019 0.000 1.024 82 R HN 0.367 nan 8.270 nan 0.000 0.457 83 P HA 0.054 nan 4.420 nan 0.000 0.300 83 P C -0.716 176.592 177.300 0.014 0.000 1.294 83 P CA -0.238 62.870 63.100 0.014 0.000 0.757 83 P CB 0.350 32.056 31.700 0.010 0.000 1.377 84 L N -3.855 117.376 121.223 0.012 0.000 2.568 84 L HA 0.883 5.223 4.340 -0.000 0.000 0.257 84 L C -0.551 176.325 176.870 0.010 0.000 1.024 84 L CA -1.228 53.620 54.840 0.012 0.000 0.854 84 L CB 0.600 42.668 42.059 0.015 0.000 1.460 84 L HN 0.497 nan 8.230 nan 0.000 0.409 85 A N 0.000 122.825 122.820 0.009 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.007 0.000 0.836 85 A CB 0.000 19.003 19.000 0.006 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486