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 2qal_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 0.327 2 S C 0.000 174.536 174.600 -0.107 0.000 1.055 2 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 3 L N 2.744 123.915 121.223 -0.086 0.000 2.323 3 L HA 0.796 5.136 4.340 0.001 0.000 0.265 3 L C -0.352 176.473 176.870 -0.075 0.000 1.012 3 L CA -0.294 54.486 54.840 -0.100 0.000 0.820 3 L CB 1.843 43.862 42.059 -0.067 0.000 1.334 3 L HN 0.659 nan 8.230 nan 0.000 0.427 4 S N 0.132 115.788 115.700 -0.073 0.000 2.531 4 S HA 0.154 4.624 4.470 0.001 0.000 0.279 4 S C 1.241 175.827 174.600 -0.025 0.000 1.305 4 S CA 0.115 58.288 58.200 -0.045 0.000 1.058 4 S CB 0.467 63.645 63.200 -0.036 0.000 0.899 4 S HN 0.881 nan 8.310 nan 0.000 0.493 5 T N 0.987 115.530 114.554 -0.019 0.000 2.685 5 T HA -0.270 4.081 4.350 0.001 0.000 0.268 5 T C 1.421 176.120 174.700 -0.002 0.000 1.034 5 T CA 1.698 63.793 62.100 -0.009 0.000 1.149 5 T CB -0.770 68.094 68.868 -0.008 0.000 0.860 5 T HN 0.748 nan 8.240 nan 0.000 0.449 6 E N 2.218 122.417 120.200 -0.001 0.000 2.005 6 E HA -0.059 4.291 4.350 0.001 0.000 0.198 6 E C 2.518 179.125 176.600 0.012 0.000 1.010 6 E CA 1.616 58.020 56.400 0.005 0.000 0.825 6 E CB -1.027 28.677 29.700 0.005 0.000 0.769 6 E HN 0.552 nan 8.360 nan 0.000 0.456 7 A N -0.326 122.501 122.820 0.012 0.000 1.986 7 A HA -0.247 4.073 4.320 0.001 0.000 0.220 7 A C 2.425 180.026 177.584 0.027 0.000 1.171 7 A CA 2.377 54.428 52.037 0.022 0.000 0.640 7 A CB -1.242 17.769 19.000 0.018 0.000 0.811 7 A HN 0.435 nan 8.150 nan 0.000 0.451 8 T N 0.258 114.820 114.554 0.014 0.000 2.595 8 T HA -0.059 4.291 4.350 0.001 0.000 0.264 8 T C 2.304 177.023 174.700 0.030 0.000 1.058 8 T CA 1.999 64.110 62.100 0.017 0.000 1.166 8 T CB -0.659 68.211 68.868 0.004 0.000 0.863 8 T HN 0.650 nan 8.240 nan 0.000 0.415 9 A N 1.699 124.533 122.820 0.023 0.000 1.908 9 A HA -0.190 4.130 4.320 0.001 0.000 0.218 9 A C 2.146 179.751 177.584 0.035 0.000 1.181 9 A CA 2.419 54.471 52.037 0.026 0.000 0.627 9 A CB -0.670 18.339 19.000 0.016 0.000 0.818 9 A HN 0.446 nan 8.150 nan 0.000 0.445 10 K N 0.206 120.626 120.400 0.034 0.000 2.001 10 K HA -0.134 4.187 4.320 0.001 0.000 0.214 10 K C 1.674 178.311 176.600 0.062 0.000 1.050 10 K CA 2.175 58.484 56.287 0.037 0.000 0.934 10 K CB -0.658 31.863 32.500 0.036 0.000 0.718 10 K HN 0.450 nan 8.250 nan 0.000 0.443 11 I N 0.198 120.826 120.570 0.096 0.000 2.916 11 I HA -0.146 4.024 4.170 0.001 0.000 0.267 11 I C 1.261 177.503 176.117 0.209 0.000 1.263 11 I CA 0.468 61.879 61.300 0.185 0.000 1.471 11 I CB 0.201 38.310 38.000 0.181 0.000 1.089 11 I HN 0.034 nan 8.210 nan 0.000 0.468 12 V N -0.067 119.918 119.914 0.118 0.000 2.427 12 V HA -0.234 3.886 4.120 0.001 0.000 0.248 12 V C 2.431 178.583 176.094 0.098 0.000 1.051 12 V CA 2.123 64.485 62.300 0.103 0.000 1.048 12 V CB -0.331 31.527 31.823 0.059 0.000 0.666 12 V HN 0.415 nan 8.190 nan 0.000 0.456 13 S N -0.895 114.840 115.700 0.059 0.000 2.388 13 S HA -0.105 4.365 4.470 0.001 0.000 0.223 13 S C 1.824 176.406 174.600 -0.030 0.000 1.034 13 S CA 0.698 58.909 58.200 0.019 0.000 0.963 13 S CB -0.190 63.009 63.200 -0.001 0.000 0.827 13 S HN 0.624 nan 8.310 nan 0.000 0.481 14 E N -0.516 119.642 120.200 -0.072 0.000 2.393 14 E HA -0.125 4.225 4.350 0.001 0.000 0.201 14 E C 0.374 176.563 176.600 -0.685 0.000 1.025 14 E CA 0.984 57.182 56.400 -0.336 0.000 0.856 14 E CB 0.005 29.495 29.700 -0.349 0.000 0.771 14 E HN 0.546 nan 8.360 nan 0.000 0.526 15 F N -1.821 118.136 119.950 0.013 0.000 2.897 15 F HA 0.206 4.734 4.527 0.000 0.000 0.364 15 F C 1.282 177.093 175.800 0.018 0.000 0.940 15 F CA -0.292 57.718 58.000 0.016 0.000 1.106 15 F CB 0.142 39.153 39.000 0.019 0.000 1.034 15 F HN -0.163 nan 8.300 nan 0.000 0.583 16 G N 1.613 110.516 108.800 0.172 0.000 2.414 16 G HA2 0.066 4.026 3.960 0.001 0.000 0.236 16 G HA3 0.066 4.026 3.960 0.001 0.000 0.236 16 G C 0.811 175.754 174.900 0.072 0.000 1.293 16 G CA -0.382 44.782 45.100 0.107 0.000 0.869 16 G HN 0.042 nan 8.290 nan 0.000 0.556 17 R N 1.326 121.865 120.500 0.065 0.000 2.261 17 R HA -0.069 4.272 4.340 0.001 0.000 0.236 17 R C 0.731 177.049 176.300 0.031 0.000 1.141 17 R CA 1.710 57.839 56.100 0.048 0.000 1.001 17 R CB -0.547 29.780 30.300 0.046 0.000 0.866 17 R HN 0.908 nan 8.270 nan 0.000 0.468 18 D N -2.615 117.802 120.400 0.029 0.000 3.596 18 D HA 0.274 4.915 4.640 0.001 0.000 0.109 18 D C -1.152 175.158 176.300 0.016 0.000 1.630 18 D CA -0.241 53.769 54.000 0.017 0.000 1.039 18 D CB -0.023 40.787 40.800 0.016 0.000 2.780 18 D HN 0.019 nan 8.370 nan 0.000 0.307 19 A N -0.565 122.265 122.820 0.016 0.000 2.398 19 A HA 0.689 5.009 4.320 0.001 0.000 0.301 19 A C -0.398 177.196 177.584 0.017 0.000 1.041 19 A CA 0.103 52.149 52.037 0.015 0.000 0.711 19 A CB 1.140 20.145 19.000 0.009 0.000 1.240 19 A HN 0.830 nan 8.150 nan 0.000 0.420 20 N N 1.454 120.165 118.700 0.019 0.000 2.740 20 N HA -0.160 4.580 4.740 0.001 0.000 0.248 20 N C -0.118 175.404 175.510 0.019 0.000 1.062 20 N CA 1.480 54.541 53.050 0.017 0.000 0.704 20 N CB -0.590 37.904 38.487 0.012 0.000 0.968 20 N HN 0.780 nan 8.380 nan 0.000 0.547 21 D N -1.504 118.911 120.400 0.025 0.000 2.892 21 D HA 0.062 4.702 4.640 0.001 0.000 0.291 21 D C -0.301 176.017 176.300 0.031 0.000 1.341 21 D CA -0.003 54.013 54.000 0.026 0.000 0.844 21 D CB -0.627 40.191 40.800 0.030 0.000 1.093 21 D HN 0.382 nan 8.370 nan 0.000 0.480 22 T N -1.908 112.662 114.554 0.027 0.000 2.734 22 T HA 0.384 4.735 4.350 0.001 0.000 0.269 22 T C 1.150 175.862 174.700 0.019 0.000 0.964 22 T CA 0.561 62.677 62.100 0.027 0.000 1.226 22 T CB 0.635 69.515 68.868 0.020 0.000 0.910 22 T HN 0.395 nan 8.240 nan 0.000 0.534 23 G N 2.038 110.852 108.800 0.023 0.000 3.942 23 G HA2 0.028 3.988 3.960 0.001 0.000 0.219 23 G HA3 0.028 3.988 3.960 0.001 0.000 0.219 23 G C 0.190 175.103 174.900 0.021 0.000 0.869 23 G CA -0.042 45.066 45.100 0.013 0.000 0.851 23 G HN 0.995 nan 8.290 nan 0.000 0.560 24 S N 1.239 116.962 115.700 0.039 0.000 2.552 24 S HA 0.335 4.805 4.470 0.001 0.000 0.289 24 S C 2.035 176.670 174.600 0.058 0.000 1.304 24 S CA 1.152 59.386 58.200 0.057 0.000 1.063 24 S CB 0.667 63.910 63.200 0.072 0.000 0.848 24 S HN 0.384 nan 8.310 nan 0.000 0.499 25 T N 4.827 119.430 114.554 0.082 0.000 2.680 25 T HA -0.205 4.145 4.350 0.001 0.000 0.268 25 T C 1.494 176.237 174.700 0.071 0.000 1.033 25 T CA 2.272 64.431 62.100 0.099 0.000 1.152 25 T CB -0.432 68.556 68.868 0.200 0.000 0.859 25 T HN 0.804 nan 8.240 nan 0.000 0.452 26 E N 0.406 120.651 120.200 0.076 0.000 2.028 26 E HA -0.061 4.289 4.350 0.001 0.000 0.191 26 E C 2.487 179.077 176.600 -0.016 0.000 0.988 26 E CA 0.952 57.381 56.400 0.049 0.000 0.799 26 E CB -0.376 29.397 29.700 0.122 0.000 0.755 26 E HN 0.266 nan 8.360 nan 0.000 0.447 27 V N 2.053 121.994 119.914 0.046 0.000 2.252 27 V HA -0.350 3.770 4.120 0.001 0.000 0.249 27 V C 2.427 178.503 176.094 -0.029 0.000 1.056 27 V CA 2.048 64.371 62.300 0.037 0.000 1.022 27 V CB -0.752 31.111 31.823 0.066 0.000 0.641 27 V HN 0.289 nan 8.190 nan 0.000 0.445 28 Q N -0.452 119.339 119.800 -0.015 0.000 1.985 28 Q HA -0.224 4.117 4.340 0.001 0.000 0.207 28 Q C 2.385 178.352 176.000 -0.055 0.000 0.996 28 Q CA 2.345 58.132 55.803 -0.026 0.000 0.851 28 Q CB -0.667 28.062 28.738 -0.014 0.000 0.921 28 Q HN 0.557 nan 8.270 nan 0.000 0.418 29 V N 1.377 121.254 119.914 -0.061 0.000 2.277 29 V HA -0.379 3.742 4.120 0.001 0.000 0.253 29 V C 2.373 178.375 176.094 -0.154 0.000 1.067 29 V CA 2.132 64.382 62.300 -0.083 0.000 1.047 29 V CB -1.248 30.530 31.823 -0.074 0.000 0.649 29 V HN 0.477 nan 8.190 nan 0.000 0.447 30 A N -0.477 122.177 122.820 -0.276 0.000 1.841 30 A HA -0.202 4.119 4.320 0.001 0.000 0.216 30 A C 2.218 179.705 177.584 -0.163 0.000 1.199 30 A CA 2.138 53.945 52.037 -0.383 0.000 0.621 30 A CB -0.732 17.849 19.000 -0.698 0.000 0.835 30 A HN 0.485 nan 8.150 nan 0.000 0.445 31 L N -0.506 120.659 121.223 -0.096 0.000 2.189 31 L HA -0.200 4.140 4.340 0.001 0.000 0.214 31 L C 2.471 179.323 176.870 -0.031 0.000 1.097 31 L CA 0.613 55.430 54.840 -0.038 0.000 0.764 31 L CB -0.355 41.693 42.059 -0.019 0.000 0.900 31 L HN 0.366 nan 8.230 nan 0.000 0.436 32 L N -0.830 120.369 121.223 -0.040 0.000 2.023 32 L HA -0.136 4.204 4.340 0.001 0.000 0.205 32 L C 2.575 179.439 176.870 -0.010 0.000 1.073 32 L CA 1.945 56.773 54.840 -0.020 0.000 0.745 32 L CB -1.583 40.464 42.059 -0.021 0.000 0.900 32 L HN 0.247 nan 8.230 nan 0.000 0.435 33 T N 0.553 115.089 114.554 -0.030 0.000 2.822 33 T HA -0.184 4.166 4.350 0.001 0.000 0.270 33 T C 1.935 176.645 174.700 0.017 0.000 1.064 33 T CA 1.152 63.244 62.100 -0.013 0.000 1.131 33 T CB -0.230 68.612 68.868 -0.043 0.000 0.858 33 T HN 0.420 nan 8.240 nan 0.000 0.483 34 A N 1.867 124.694 122.820 0.012 0.000 1.837 34 A HA -0.248 4.072 4.320 0.001 0.000 0.216 34 A C 2.273 179.904 177.584 0.079 0.000 1.210 34 A CA 1.954 54.016 52.037 0.042 0.000 0.632 34 A CB -0.992 18.020 19.000 0.021 0.000 0.843 34 A HN 0.517 nan 8.150 nan 0.000 0.448 35 Q N -0.746 119.084 119.800 0.050 0.000 2.181 35 Q HA -0.122 4.219 4.340 0.001 0.000 0.205 35 Q C 1.998 178.078 176.000 0.133 0.000 0.980 35 Q CA 1.337 57.183 55.803 0.072 0.000 0.862 35 Q CB -0.299 28.454 28.738 0.027 0.000 0.905 35 Q HN 0.631 nan 8.270 nan 0.000 0.429 36 I N 1.140 121.766 120.570 0.094 0.000 2.208 36 I HA -0.290 3.881 4.170 0.001 0.000 0.245 36 I C 1.488 177.672 176.117 0.113 0.000 1.097 36 I CA 1.691 63.047 61.300 0.093 0.000 1.363 36 I CB -1.020 37.009 38.000 0.048 0.000 1.051 36 I HN 0.363 nan 8.210 nan 0.000 0.413 37 N N -1.073 117.692 118.700 0.108 0.000 2.290 37 N HA -0.161 4.579 4.740 0.001 0.000 0.179 37 N C 2.000 177.590 175.510 0.133 0.000 1.016 37 N CA 0.260 53.371 53.050 0.101 0.000 0.871 37 N CB -0.114 38.418 38.487 0.075 0.000 0.987 37 N HN 0.372 nan 8.380 nan 0.000 0.431 38 H N 1.366 120.476 119.070 0.068 0.000 2.389 38 H HA -0.005 4.552 4.556 0.000 0.000 0.299 38 H C 1.957 177.344 175.328 0.100 0.000 1.081 38 H CA 1.005 57.093 56.048 0.066 0.000 1.345 38 H CB 0.076 29.864 29.762 0.043 0.000 1.393 38 H HN 0.096 nan 8.280 nan 0.000 0.520 39 L N 1.388 122.817 121.223 0.343 0.000 2.083 39 L HA -0.177 4.163 4.340 0.001 0.000 0.209 39 L C 2.797 179.900 176.870 0.389 0.000 1.083 39 L CA 1.375 56.445 54.840 0.383 0.000 0.752 39 L CB -0.697 41.658 42.059 0.493 0.000 0.899 39 L HN 0.303 nan 8.230 nan 0.000 0.433 40 Q N -1.015 118.963 119.800 0.296 0.000 2.133 40 Q HA -0.243 4.097 4.340 0.001 0.000 0.208 40 Q C 2.178 178.265 176.000 0.145 0.000 0.991 40 Q CA 1.598 57.536 55.803 0.225 0.000 0.867 40 Q CB -0.689 28.118 28.738 0.115 0.000 0.911 40 Q HN 0.663 nan 8.270 nan 0.000 0.417 41 G N 0.244 109.080 108.800 0.060 0.000 2.440 41 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 41 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 41 G C 1.119 176.039 174.900 0.034 0.000 1.154 41 G CA 1.483 46.582 45.100 -0.001 0.000 0.767 41 G HN 0.495 nan 8.290 nan 0.000 0.552 42 H N -0.513 118.521 119.070 -0.059 0.000 2.395 42 H HA 0.135 4.691 4.556 0.000 0.000 0.299 42 H C 2.015 177.254 175.328 -0.148 0.000 1.070 42 H CA 1.042 57.005 56.048 -0.142 0.000 1.356 42 H CB -0.362 29.221 29.762 -0.299 0.000 1.401 42 H HN 0.350 nan 8.280 nan 0.000 0.524 43 F N 0.308 120.086 119.950 -0.287 0.000 2.367 43 F HA 0.088 4.615 4.527 0.000 0.000 0.298 43 F C 2.711 178.430 175.800 -0.136 0.000 1.094 43 F CA 0.599 58.417 58.000 -0.302 0.000 1.409 43 F CB -0.281 38.638 39.000 -0.134 0.000 1.064 43 F HN 0.366 nan 8.300 nan 0.000 0.528 44 A N -0.462 122.415 122.820 0.095 0.000 1.978 44 A HA -0.195 4.125 4.320 0.001 0.000 0.220 44 A C 1.241 178.847 177.584 0.036 0.000 1.170 44 A CA 1.220 53.292 52.037 0.059 0.000 0.636 44 A CB -0.576 18.448 19.000 0.040 0.000 0.810 44 A HN 0.409 nan 8.150 nan 0.000 0.448 45 E N -2.987 117.241 120.200 0.046 0.000 2.254 45 E HA 0.413 4.763 4.350 0.001 0.000 0.261 45 E C 0.572 177.247 176.600 0.125 0.000 1.051 45 E CA -0.232 56.190 56.400 0.036 0.000 0.902 45 E CB 0.482 30.204 29.700 0.037 0.000 1.168 45 E HN 0.492 nan 8.360 nan 0.000 0.423 46 H N 0.967 119.976 119.070 -0.101 0.000 4.891 46 H HA -0.325 4.231 4.556 0.001 0.000 0.059 46 H C 0.991 176.267 175.328 -0.087 0.000 0.587 46 H CA 1.986 57.974 56.048 -0.100 0.000 0.970 46 H CB -1.070 28.593 29.762 -0.165 0.000 0.535 46 H HN 0.775 nan 8.280 nan 0.000 0.802 47 K N -2.086 118.356 120.400 0.070 0.000 4.770 47 K HA -0.332 3.989 4.320 0.001 0.000 0.417 47 K C 0.778 177.312 176.600 -0.111 0.000 0.474 47 K CA 2.146 58.444 56.287 0.018 0.000 1.797 47 K CB -1.031 31.472 32.500 0.005 0.000 1.001 47 K HN 0.485 nan 8.250 nan 0.000 0.567 48 K N 1.255 121.582 120.400 -0.121 0.000 2.505 48 K HA -0.028 4.292 4.320 0.001 0.000 0.192 48 K C 0.289 176.723 176.600 -0.277 0.000 1.025 48 K CA 0.526 56.640 56.287 -0.288 0.000 1.086 48 K CB 0.053 32.519 32.500 -0.056 0.000 0.840 48 K HN 0.186 nan 8.250 nan 0.000 0.514 49 D N 1.223 121.560 120.400 -0.105 0.000 2.801 49 D HA -0.027 4.613 4.640 0.001 0.000 0.232 49 D C 0.989 177.377 176.300 0.146 0.000 1.128 49 D CA 0.037 54.072 54.000 0.059 0.000 1.003 49 D CB -0.064 40.769 40.800 0.055 0.000 1.110 49 D HN 0.155 nan 8.370 nan 0.000 0.477 50 H N 0.427 119.622 119.070 0.209 0.000 2.319 50 H HA -0.146 4.410 4.556 0.000 0.000 0.299 50 H C 1.233 176.620 175.328 0.098 0.000 1.092 50 H CA 1.415 57.531 56.048 0.113 0.000 1.302 50 H CB -0.183 29.588 29.762 0.015 0.000 1.373 50 H HN 0.548 nan 8.280 nan 0.000 0.497 51 H N 0.164 119.366 119.070 0.220 0.000 2.390 51 H HA -0.081 4.475 4.556 0.001 0.000 0.298 51 H C 2.387 177.809 175.328 0.157 0.000 1.106 51 H CA 1.680 57.818 56.048 0.150 0.000 1.297 51 H CB 0.069 29.896 29.762 0.109 0.000 1.375 51 H HN 0.160 nan 8.280 nan 0.000 0.509 52 S N -0.434 115.464 115.700 0.330 0.000 2.461 52 S HA -0.062 4.408 4.470 0.001 0.000 0.228 52 S C 2.043 176.928 174.600 0.476 0.000 1.005 52 S CA 0.658 59.062 58.200 0.339 0.000 0.942 52 S CB 0.069 63.441 63.200 0.286 0.000 0.776 52 S HN 0.280 nan 8.310 nan 0.000 0.514 53 R N 2.133 122.864 120.500 0.386 0.000 2.081 53 R HA 0.071 4.412 4.340 0.001 0.000 0.235 53 R C 2.325 178.634 176.300 0.015 0.000 1.131 53 R CA 1.174 57.287 56.100 0.022 0.000 0.960 53 R CB -0.264 29.999 30.300 -0.060 0.000 0.856 53 R HN 0.106 nan 8.270 nan 0.000 0.436 54 R N -0.380 120.157 120.500 0.063 0.000 2.134 54 R HA -0.146 4.195 4.340 0.001 0.000 0.248 54 R C 2.128 178.454 176.300 0.043 0.000 1.143 54 R CA 1.892 58.011 56.100 0.031 0.000 0.957 54 R CB -1.076 29.245 30.300 0.034 0.000 0.867 54 R HN 0.521 nan 8.270 nan 0.000 0.441 55 G N 1.139 109.993 108.800 0.090 0.000 2.433 55 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 55 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 55 G C 1.456 176.401 174.900 0.075 0.000 1.186 55 G CA 0.648 45.799 45.100 0.086 0.000 0.779 55 G HN 0.288 nan 8.290 nan 0.000 0.543 56 L N 0.166 121.451 121.223 0.104 0.000 1.990 56 L HA -0.080 4.261 4.340 0.001 0.000 0.213 56 L C 2.622 179.480 176.870 -0.019 0.000 1.072 56 L CA 1.690 56.560 54.840 0.051 0.000 0.755 56 L CB -0.683 41.321 42.059 -0.093 0.000 0.889 56 L HN 0.143 nan 8.230 nan 0.000 0.432 57 L N -0.428 120.763 121.223 -0.054 0.000 2.083 57 L HA -0.182 4.159 4.340 0.001 0.000 0.209 57 L C 2.770 179.628 176.870 -0.020 0.000 1.083 57 L CA 1.745 56.556 54.840 -0.049 0.000 0.752 57 L CB -0.934 41.091 42.059 -0.056 0.000 0.899 57 L HN 0.322 nan 8.230 nan 0.000 0.433 58 R N -0.193 120.303 120.500 -0.005 0.000 2.080 58 R HA -0.200 4.140 4.340 0.001 0.000 0.236 58 R C 2.318 178.619 176.300 0.001 0.000 1.137 58 R CA 2.101 58.200 56.100 -0.000 0.000 0.943 58 R CB -0.244 30.061 30.300 0.008 0.000 0.846 58 R HN 0.395 nan 8.270 nan 0.000 0.431 59 M N -0.587 119.018 119.600 0.009 0.000 2.202 59 M HA -0.114 4.366 4.480 0.001 0.000 0.262 59 M C 2.084 178.387 176.300 0.005 0.000 1.063 59 M CA 1.476 56.782 55.300 0.009 0.000 1.097 59 M CB -0.605 32.008 32.600 0.021 0.000 1.382 59 M HN -0.046 nan 8.290 nan 0.000 0.413 60 V N 1.908 121.822 119.914 0.000 0.000 2.237 60 V HA -0.266 3.854 4.120 0.001 0.000 0.245 60 V C 3.037 179.130 176.094 -0.002 0.000 1.046 60 V CA 2.571 64.869 62.300 -0.004 0.000 1.007 60 V CB -0.961 30.852 31.823 -0.017 0.000 0.638 60 V HN 0.751 nan 8.190 nan 0.000 0.445 61 S N -0.733 114.963 115.700 -0.006 0.000 2.368 61 S HA -0.332 4.138 4.470 0.001 0.000 0.225 61 S C 1.994 176.593 174.600 -0.001 0.000 1.030 61 S CA 1.906 60.103 58.200 -0.004 0.000 0.999 61 S CB -0.605 62.589 63.200 -0.009 0.000 0.844 61 S HN 0.631 nan 8.310 nan 0.000 0.459 62 Q N 1.100 120.898 119.800 -0.003 0.000 2.096 62 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 62 Q C 2.516 178.516 176.000 -0.000 0.000 0.982 62 Q CA 1.549 57.349 55.803 -0.005 0.000 0.850 62 Q CB -0.170 28.563 28.738 -0.008 0.000 0.901 62 Q HN 0.714 nan 8.270 nan 0.000 0.422 63 R N -0.005 120.497 120.500 0.004 0.000 2.073 63 R HA -0.191 4.149 4.340 0.001 0.000 0.234 63 R C 2.260 178.576 176.300 0.026 0.000 1.134 63 R CA 1.624 57.730 56.100 0.011 0.000 0.952 63 R CB -0.096 30.209 30.300 0.008 0.000 0.850 63 R HN -0.014 nan 8.270 nan 0.000 0.433 64 R N 0.983 121.497 120.500 0.023 0.000 2.091 64 R HA -0.096 4.245 4.340 0.001 0.000 0.238 64 R C 1.891 178.208 176.300 0.028 0.000 1.136 64 R CA 1.932 58.050 56.100 0.030 0.000 0.959 64 R CB -0.111 30.201 30.300 0.019 0.000 0.856 64 R HN 0.223 nan 8.270 nan 0.000 0.437 65 K N -0.437 119.975 120.400 0.019 0.000 2.283 65 K HA -0.035 4.285 4.320 0.001 0.000 0.202 65 K C 1.670 178.297 176.600 0.044 0.000 1.048 65 K CA 0.614 56.914 56.287 0.021 0.000 0.948 65 K CB 0.012 32.514 32.500 0.003 0.000 0.742 65 K HN 0.111 nan 8.250 nan 0.000 0.458 66 L N 0.521 121.771 121.223 0.044 0.000 2.049 66 L HA -0.064 4.276 4.340 0.001 0.000 0.203 66 L C 2.137 179.087 176.870 0.134 0.000 1.074 66 L CA 1.423 56.306 54.840 0.073 0.000 0.749 66 L CB -0.743 41.340 42.059 0.040 0.000 0.907 66 L HN 0.228 nan 8.230 nan 0.000 0.439 67 L N -0.308 120.976 121.223 0.102 0.000 1.989 67 L HA -0.267 4.073 4.340 0.001 0.000 0.211 67 L C 2.252 179.105 176.870 -0.029 0.000 1.071 67 L CA 1.408 56.321 54.840 0.122 0.000 0.749 67 L CB -0.695 41.481 42.059 0.195 0.000 0.890 67 L HN 0.237 nan 8.230 nan 0.000 0.431 68 D N -0.882 119.493 120.400 -0.041 0.000 2.149 68 D HA -0.278 4.363 4.640 0.001 0.000 0.194 68 D C 1.812 178.056 176.300 -0.093 0.000 1.001 68 D CA 1.549 55.480 54.000 -0.115 0.000 0.849 68 D CB -0.287 40.491 40.800 -0.037 0.000 0.939 68 D HN 0.368 nan 8.370 nan 0.000 0.449 69 Y N 0.937 121.180 120.300 -0.096 0.000 2.133 69 Y HA -0.155 4.396 4.550 0.001 0.000 0.287 69 Y C 2.118 177.974 175.900 -0.073 0.000 1.134 69 Y CA 1.092 59.151 58.100 -0.070 0.000 1.133 69 Y CB -0.526 37.911 38.460 -0.038 0.000 0.987 69 Y HN -0.059 nan 8.280 nan 0.000 0.502 70 L N 1.781 122.954 121.223 -0.082 0.000 1.997 70 L HA -0.296 4.044 4.340 0.001 0.000 0.216 70 L C 2.419 179.154 176.870 -0.225 0.000 1.074 70 L CA 2.613 57.373 54.840 -0.133 0.000 0.763 70 L CB -1.305 40.815 42.059 0.101 0.000 0.890 70 L HN 0.433 nan 8.230 nan 0.000 0.434 71 K N 0.328 120.542 120.400 -0.310 0.000 2.160 71 K HA -0.215 4.106 4.320 0.001 0.000 0.206 71 K C 1.990 178.423 176.600 -0.279 0.000 1.047 71 K CA 1.424 57.466 56.287 -0.408 0.000 0.930 71 K CB -0.150 31.747 32.500 -1.005 0.000 0.720 71 K HN 0.453 nan 8.250 nan 0.000 0.450 72 R N -0.065 120.249 120.500 -0.309 0.000 2.119 72 R HA 0.023 4.363 4.340 0.001 0.000 0.222 72 R C 1.880 178.018 176.300 -0.271 0.000 1.088 72 R CA 0.652 56.600 56.100 -0.254 0.000 0.984 72 R CB 0.037 30.201 30.300 -0.227 0.000 0.884 72 R HN 0.009 nan 8.270 nan 0.000 0.447 73 K N 0.157 120.316 120.400 -0.402 0.000 2.374 73 K HA 0.078 4.399 4.320 0.001 0.000 0.196 73 K C -0.260 176.233 176.600 -0.179 0.000 1.023 73 K CA 0.319 56.405 56.287 -0.334 0.000 1.103 73 K CB 0.593 32.760 32.500 -0.554 0.000 0.848 73 K HN 0.121 nan 8.250 nan 0.000 0.528 74 D N 0.047 120.364 120.400 -0.138 0.000 2.369 74 D HA -0.040 4.600 4.640 0.001 0.000 0.185 74 D C 0.516 176.818 176.300 0.002 0.000 1.253 74 D CA 0.009 53.979 54.000 -0.050 0.000 1.107 74 D CB 0.501 41.286 40.800 -0.025 0.000 1.588 74 D HN -0.296 nan 8.370 nan 0.000 0.561 75 V N 2.222 122.144 119.914 0.012 0.000 2.828 75 V HA -0.210 3.910 4.120 0.001 0.000 0.260 75 V C 2.550 178.717 176.094 0.121 0.000 1.101 75 V CA 2.216 64.567 62.300 0.084 0.000 1.123 75 V CB -0.820 31.038 31.823 0.058 0.000 0.704 75 V HN 0.589 nan 8.190 nan 0.000 0.493 76 A N 0.782 123.644 122.820 0.070 0.000 1.821 76 A HA -0.164 4.157 4.320 0.001 0.000 0.215 76 A C 2.411 180.036 177.584 0.068 0.000 1.214 76 A CA 1.626 53.696 52.037 0.056 0.000 0.608 76 A CB -0.563 18.458 19.000 0.036 0.000 0.862 76 A HN 0.427 nan 8.150 nan 0.000 0.448 77 R N -1.857 118.688 120.500 0.075 0.000 2.133 77 R HA -0.222 4.118 4.340 0.001 0.000 0.247 77 R C 2.126 178.493 176.300 0.110 0.000 1.151 77 R CA 1.880 58.031 56.100 0.085 0.000 0.971 77 R CB -0.730 29.623 30.300 0.088 0.000 0.866 77 R HN 0.724 nan 8.270 nan 0.000 0.447 78 Y N 2.165 122.469 120.300 0.007 0.000 2.070 78 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 78 Y C 2.635 178.542 175.900 0.012 0.000 1.148 78 Y CA 2.114 60.218 58.100 0.005 0.000 1.125 78 Y CB -0.845 37.609 38.460 -0.011 0.000 0.975 78 Y HN 0.140 nan 8.280 nan 0.000 0.492 79 T N -1.574 112.870 114.554 -0.183 0.000 2.833 79 T HA -0.214 4.136 4.350 0.001 0.000 0.269 79 T C 1.623 176.226 174.700 -0.161 0.000 1.054 79 T CA 1.790 63.731 62.100 -0.264 0.000 1.135 79 T CB -0.459 68.362 68.868 -0.078 0.000 0.869 79 T HN 0.581 nan 8.240 nan 0.000 0.466 80 Q N 0.229 119.989 119.800 -0.067 0.000 2.163 80 Q HA 0.284 4.625 4.340 0.001 0.000 0.198 80 Q C 2.411 178.412 176.000 0.002 0.000 0.954 80 Q CA 0.635 56.427 55.803 -0.018 0.000 0.851 80 Q CB -0.224 28.526 28.738 0.020 0.000 0.928 80 Q HN 0.454 nan 8.270 nan 0.000 0.459 81 L N 0.926 122.149 121.223 0.001 0.000 2.017 81 L HA -0.204 4.136 4.340 0.001 0.000 0.208 81 L C 2.179 179.033 176.870 -0.027 0.000 1.073 81 L CA 1.154 56.012 54.840 0.030 0.000 0.745 81 L CB -0.161 41.916 42.059 0.030 0.000 0.894 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 I N -0.064 120.431 120.570 -0.125 0.000 2.194 82 I HA -0.349 3.821 4.170 0.001 0.000 0.246 82 I C 2.517 178.596 176.117 -0.064 0.000 1.093 82 I CA 1.520 62.740 61.300 -0.134 0.000 1.355 82 I CB -0.420 37.424 38.000 -0.259 0.000 1.046 82 I HN 0.393 nan 8.210 nan 0.000 0.413 83 E N 1.867 122.038 120.200 -0.049 0.000 2.023 83 E HA -0.237 4.113 4.350 0.001 0.000 0.196 83 E C 2.199 178.820 176.600 0.035 0.000 1.003 83 E CA 1.703 58.097 56.400 -0.010 0.000 0.809 83 E CB -0.263 29.433 29.700 -0.008 0.000 0.755 83 E HN 0.272 nan 8.360 nan 0.000 0.449 84 R N -0.751 119.803 120.500 0.089 0.000 2.303 84 R HA -0.099 4.241 4.340 0.001 0.000 0.225 84 R C 1.101 177.495 176.300 0.157 0.000 1.114 84 R CA 0.964 57.167 56.100 0.172 0.000 1.007 84 R CB -0.111 30.415 30.300 0.375 0.000 0.861 84 R HN 0.220 nan 8.270 nan 0.000 0.471 85 L N -1.811 119.451 121.223 0.065 0.000 2.858 85 L HA 0.298 4.639 4.340 0.001 0.000 0.251 85 L C 1.156 178.032 176.870 0.010 0.000 1.149 85 L CA 0.473 55.325 54.840 0.020 0.000 0.955 85 L CB 0.608 42.637 42.059 -0.050 0.000 1.289 85 L HN 0.203 nan 8.230 nan 0.000 0.542 86 G N 0.597 109.401 108.800 0.007 0.000 2.258 86 G HA2 -0.295 3.666 3.960 0.001 0.000 0.274 86 G HA3 -0.295 3.666 3.960 0.001 0.000 0.274 86 G C 0.551 175.445 174.900 -0.009 0.000 1.021 86 G CA 0.810 45.910 45.100 -0.001 0.000 0.798 86 G HN 0.292 nan 8.290 nan 0.000 0.507 87 L N -2.246 118.966 121.223 -0.020 0.000 2.598 87 L HA 0.552 4.892 4.340 0.001 0.000 0.202 87 L C 1.744 178.603 176.870 -0.019 0.000 1.190 87 L CA -0.413 54.418 54.840 -0.015 0.000 0.869 87 L CB 0.097 42.147 42.059 -0.016 0.000 1.529 87 L HN 0.263 nan 8.230 nan 0.000 0.520 88 R N 1.019 121.519 120.500 -0.001 0.000 3.264 88 R HA -0.187 4.153 4.340 0.001 0.000 0.251 88 R C -0.650 175.653 176.300 0.004 0.000 0.971 88 R CA 0.441 56.547 56.100 0.010 0.000 0.658 88 R CB -1.090 29.204 30.300 -0.010 0.000 1.095 88 R HN 0.626 nan 8.270 nan 0.000 0.443 89 R N 0.000 120.504 120.500 0.006 0.000 2.786 89 R HA 0.000 4.340 4.340 0.001 0.000 0.208 89 R CA 0.000 56.103 56.100 0.005 0.000 0.921 89 R CB 0.000 30.305 30.300 0.007 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535