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 2oxh_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAV 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 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.132 52.037 0.159 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 D N 0.770 121.156 120.400 -0.023 0.000 2.414 2 D HA 0.426 5.066 4.640 0.000 0.000 0.242 2 D C -0.172 176.074 176.300 -0.089 0.000 1.129 2 D CA 1.456 55.433 54.000 -0.038 0.000 0.885 2 D CB 0.351 41.124 40.800 -0.045 0.000 1.198 2 D HN 0.568 nan 8.370 nan 0.000 0.437 3 D N 0.881 121.239 120.400 -0.071 0.000 2.751 3 D HA -0.208 4.432 4.640 0.000 0.000 0.233 3 D C -0.763 175.439 176.300 -0.164 0.000 1.149 3 D CA 0.907 54.848 54.000 -0.098 0.000 0.682 3 D CB -1.087 39.661 40.800 -0.086 0.000 1.068 3 D HN 0.405 nan 8.370 nan 0.000 0.429 4 A N 0.413 123.096 122.820 -0.229 0.000 2.451 4 A HA 0.458 4.778 4.320 0.000 0.000 0.266 4 A C 0.525 177.902 177.584 -0.344 0.000 1.119 4 A CA 0.125 51.921 52.037 -0.402 0.000 0.786 4 A CB 0.580 19.074 19.000 -0.843 0.000 1.061 4 A HN 0.090 nan 8.150 nan 0.000 0.503 5 K N 3.697 123.906 120.400 -0.317 0.000 2.575 5 K HA 0.471 4.791 4.320 0.000 0.000 0.236 5 K C -2.962 173.460 176.600 -0.297 0.000 0.976 5 K CA -1.866 54.276 56.287 -0.240 0.000 0.985 5 K CB 1.297 33.702 32.500 -0.158 0.000 1.198 5 K HN 0.371 nan 8.250 nan 0.000 0.464 6 P HA 0.176 nan 4.420 nan 0.000 0.271 6 P C -1.212 175.987 177.300 -0.169 0.000 1.218 6 P CA -0.364 62.501 63.100 -0.393 0.000 0.780 6 P CB 0.662 32.174 31.700 -0.315 0.000 0.901 7 R N 2.183 122.610 120.500 -0.121 0.000 2.680 7 R HA 0.403 4.743 4.340 0.000 0.000 0.278 7 R C -1.763 174.513 176.300 -0.040 0.000 1.582 7 R CA -0.437 55.625 56.100 -0.063 0.000 1.177 7 R CB 0.599 30.861 30.300 -0.064 0.000 1.232 7 R HN 0.198 nan 8.270 nan 0.000 0.528 8 V N 4.539 124.406 119.914 -0.078 0.000 2.427 8 V HA 0.417 4.537 4.120 0.000 0.000 0.286 8 V C -0.198 175.807 176.094 -0.149 0.000 1.034 8 V CA -0.746 61.438 62.300 -0.193 0.000 0.893 8 V CB 1.658 33.188 31.823 -0.488 0.000 0.982 8 V HN 0.465 nan 8.190 nan 0.000 0.452 9 K N 3.785 124.097 120.400 -0.146 0.000 2.293 9 K HA 0.734 5.054 4.320 0.000 0.000 0.267 9 K C -1.055 175.457 176.600 -0.147 0.000 1.010 9 K CA -0.355 55.868 56.287 -0.106 0.000 0.875 9 K CB 1.712 34.175 32.500 -0.061 0.000 1.106 9 K HN 0.465 nan 8.250 nan 0.000 0.450 10 V N 4.564 124.411 119.914 -0.112 0.000 2.924 10 V HA 0.358 4.478 4.120 0.000 0.000 0.300 10 V C -2.588 173.492 176.094 -0.023 0.000 1.227 10 V CA -1.741 60.485 62.300 -0.122 0.000 0.954 10 V CB 2.286 33.963 31.823 -0.243 0.000 1.055 10 V HN 0.561 nan 8.190 nan 0.000 0.429 11 P HA 0.259 nan 4.420 nan 0.000 0.266 11 P C 0.634 177.994 177.300 0.101 0.000 1.195 11 P CA 0.094 63.225 63.100 0.053 0.000 0.768 11 P CB 0.740 32.478 31.700 0.063 0.000 0.838 12 S N -0.415 115.335 115.700 0.083 0.000 2.436 12 S HA 0.031 4.501 4.470 0.000 0.000 0.228 12 S C 0.805 175.462 174.600 0.095 0.000 1.014 12 S CA 0.466 58.723 58.200 0.094 0.000 0.950 12 S CB -0.330 62.910 63.200 0.066 0.000 0.784 12 S HN 0.688 nan 8.310 nan 0.000 0.504 13 S N -0.027 115.723 115.700 0.082 0.000 2.588 13 S HA 0.881 5.352 4.470 0.000 0.000 0.275 13 S C -0.991 173.652 174.600 0.072 0.000 1.130 13 S CA -0.505 57.737 58.200 0.071 0.000 0.855 13 S CB 2.035 65.264 63.200 0.049 0.000 1.116 13 S HN 0.654 nan 8.310 nan 0.000 0.472 14 A N 0.258 123.116 122.820 0.064 0.000 2.604 14 A HA 0.900 5.221 4.320 0.000 0.000 0.295 14 A C -0.327 177.282 177.584 0.042 0.000 1.067 14 A CA -0.498 51.575 52.037 0.060 0.000 0.683 14 A CB 0.621 19.672 19.000 0.084 0.000 1.281 14 A HN 1.626 nan 8.150 nan 0.000 0.407 15 K N 0.432 120.853 120.400 0.036 0.000 2.168 15 K HA 0.777 5.098 4.320 0.000 0.000 0.258 15 K C 0.575 177.189 176.600 0.024 0.000 1.010 15 K CA 0.005 56.308 56.287 0.026 0.000 0.929 15 K CB 0.294 32.808 32.500 0.023 0.000 0.998 15 K HN 2.419 nan 8.250 nan 0.000 0.479 16 A N 0.034 122.864 122.820 0.016 0.000 2.546 16 A HA 0.474 4.795 4.320 0.000 0.000 0.243 16 A C 1.770 179.363 177.584 0.015 0.000 1.063 16 A CA 1.071 53.114 52.037 0.011 0.000 0.757 16 A CB -1.023 17.980 19.000 0.005 0.000 0.991 16 A HN 2.487 nan 8.150 nan 0.000 0.503 17 G N 1.122 109.931 108.800 0.015 0.000 2.205 17 G HA2 -0.252 3.708 3.960 0.000 0.000 0.261 17 G HA3 -0.252 3.708 3.960 0.000 0.000 0.261 17 G C 0.298 175.216 174.900 0.029 0.000 0.980 17 G CA 0.599 45.710 45.100 0.018 0.000 0.632 17 G HN 1.038 nan 8.290 nan 0.000 0.533 18 E N 0.493 120.714 120.200 0.036 0.000 2.409 18 E HA 0.416 4.766 4.350 0.000 0.000 0.257 18 E C -0.208 176.428 176.600 0.060 0.000 1.150 18 E CA 0.301 56.728 56.400 0.044 0.000 0.942 18 E CB 0.330 30.057 29.700 0.046 0.000 0.979 18 E HN 0.115 nan 8.360 nan 0.000 0.447 19 T N 2.435 117.024 114.554 0.059 0.000 2.743 19 T HA 0.319 4.669 4.350 0.000 0.000 0.292 19 T C -0.622 174.120 174.700 0.070 0.000 0.972 19 T CA -0.678 61.465 62.100 0.070 0.000 0.967 19 T CB 0.589 69.491 68.868 0.057 0.000 0.926 19 T HN 0.340 nan 8.240 nan 0.000 0.459 20 V N 1.835 121.805 119.914 0.094 0.000 2.547 20 V HA 0.678 4.798 4.120 0.000 0.000 0.299 20 V C 0.283 176.385 176.094 0.013 0.000 1.040 20 V CA -0.801 61.538 62.300 0.065 0.000 0.913 20 V CB 1.527 33.412 31.823 0.103 0.000 0.992 20 V HN 0.694 nan 8.190 nan 0.000 0.449 21 T N 4.024 118.556 114.554 -0.037 0.000 2.794 21 T HA 0.502 4.852 4.350 0.000 0.000 0.296 21 T C -0.073 174.491 174.700 -0.226 0.000 0.949 21 T CA -0.078 61.958 62.100 -0.108 0.000 1.101 21 T CB 0.988 69.813 68.868 -0.072 0.000 0.905 21 T HN 0.708 nan 8.240 nan 0.000 0.516 22 V N 5.208 124.859 119.914 -0.438 0.000 2.398 22 V HA 0.438 4.558 4.120 0.000 0.000 0.286 22 V C 0.087 175.794 176.094 -0.646 0.000 1.026 22 V CA -0.808 61.114 62.300 -0.630 0.000 0.868 22 V CB 1.275 32.537 31.823 -0.934 0.000 0.982 22 V HN 0.733 nan 8.190 nan 0.000 0.443 23 K N 3.478 123.646 120.400 -0.386 0.000 2.413 23 K HA 0.801 5.121 4.320 0.000 0.000 0.257 23 K C -0.643 175.825 176.600 -0.221 0.000 0.946 23 K CA -0.362 55.758 56.287 -0.279 0.000 0.823 23 K CB 2.215 34.678 32.500 -0.063 0.000 1.109 23 K HN 0.811 nan 8.250 nan 0.000 0.427 24 A N 3.784 126.470 122.820 -0.223 0.000 2.332 24 A HA 0.574 4.894 4.320 0.000 0.000 0.300 24 A C -1.535 176.096 177.584 0.078 0.000 1.153 24 A CA -0.634 51.388 52.037 -0.025 0.000 0.764 24 A CB 0.634 19.681 19.000 0.078 0.000 1.174 24 A HN 0.607 nan 8.150 nan 0.000 0.467 25 L N 2.689 124.010 121.223 0.163 0.000 2.341 25 L HA 0.887 5.227 4.340 0.000 0.000 0.267 25 L C -0.927 175.881 176.870 -0.104 0.000 1.009 25 L CA -0.723 54.184 54.840 0.111 0.000 0.819 25 L CB 1.711 43.837 42.059 0.111 0.000 1.323 25 L HN 0.701 nan 8.230 nan 0.000 0.425 26 I N 1.394 121.820 120.570 -0.240 0.000 2.722 26 I HA 0.351 4.522 4.170 0.000 0.000 0.292 26 I C -0.840 175.107 176.117 -0.283 0.000 1.267 26 I CA -0.242 60.755 61.300 -0.504 0.000 1.036 26 I CB 2.370 39.687 38.000 -1.139 0.000 1.281 26 I HN 0.579 nan 8.210 nan 0.000 0.423 27 S N 6.084 121.626 115.700 -0.264 0.000 2.465 27 S HA 0.328 4.798 4.470 0.000 0.000 0.280 27 S C -0.656 173.879 174.600 -0.108 0.000 1.232 27 S CA 0.064 58.166 58.200 -0.163 0.000 1.066 27 S CB -0.275 62.825 63.200 -0.166 0.000 0.929 27 S HN 0.489 nan 8.310 nan 0.000 0.494 28 H N 1.884 120.873 119.070 -0.135 0.000 3.155 28 H HA 0.149 4.705 4.556 0.000 0.000 0.328 28 H C 0.243 175.549 175.328 -0.036 0.000 1.059 28 H CA -0.533 55.465 56.048 -0.082 0.000 1.378 28 H CB 0.811 30.535 29.762 -0.064 0.000 1.998 28 H HN 0.525 nan 8.280 nan 0.000 0.480 29 K N 3.535 123.934 120.400 -0.001 0.000 2.074 29 K HA -0.088 4.232 4.320 0.000 0.000 0.209 29 K C 0.556 177.255 176.600 0.165 0.000 1.048 29 K CA 1.530 57.852 56.287 0.057 0.000 0.926 29 K CB 0.018 32.512 32.500 -0.010 0.000 0.713 29 K HN 0.582 nan 8.250 nan 0.000 0.444 30 M N 0.517 120.336 119.600 0.364 0.000 2.427 30 M HA -0.174 4.306 4.480 0.000 0.000 0.204 30 M C -0.523 175.860 176.300 0.138 0.000 0.413 30 M CA 0.416 55.851 55.300 0.225 0.000 0.507 30 M CB -2.353 30.326 32.600 0.131 0.000 1.823 30 M HN 0.118 nan 8.290 nan 0.000 0.859 31 E N 1.417 121.700 120.200 0.138 0.000 2.757 31 E HA 0.083 4.433 4.350 0.000 0.000 0.238 31 E C 1.198 177.846 176.600 0.080 0.000 1.057 31 E CA 0.915 57.368 56.400 0.089 0.000 0.952 31 E CB 0.599 30.347 29.700 0.079 0.000 0.934 31 E HN 0.460 nan 8.360 nan 0.000 0.518 32 S N 3.654 119.391 115.700 0.062 0.000 2.383 32 S HA -0.039 4.431 4.470 0.000 0.000 0.227 32 S C 1.765 176.394 174.600 0.048 0.000 1.026 32 S CA 0.673 58.905 58.200 0.054 0.000 0.981 32 S CB -0.313 62.913 63.200 0.043 0.000 0.818 32 S HN 1.069 nan 8.310 nan 0.000 0.472 33 G N 0.350 109.175 108.800 0.043 0.000 2.195 33 G HA2 -0.223 3.737 3.960 0.000 0.000 0.224 33 G HA3 -0.223 3.737 3.960 0.000 0.000 0.224 33 G C 0.909 175.827 174.900 0.029 0.000 0.990 33 G CA 0.368 45.489 45.100 0.036 0.000 0.639 33 G HN 0.479 nan 8.290 nan 0.000 0.514 34 Q N -0.278 119.538 119.800 0.028 0.000 2.302 34 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 34 Q C 1.497 177.509 176.000 0.020 0.000 0.936 34 Q CA 0.197 56.014 55.803 0.023 0.000 0.886 34 Q CB 0.379 29.130 28.738 0.022 0.000 0.986 34 Q HN 0.607 nan 8.270 nan 0.000 0.487 35 R N 1.718 122.231 120.500 0.021 0.000 2.389 35 R HA 0.167 4.508 4.340 0.000 0.000 0.295 35 R C -0.455 175.855 176.300 0.015 0.000 1.075 35 R CA 0.161 56.272 56.100 0.017 0.000 1.005 35 R CB 0.581 30.892 30.300 0.018 0.000 0.987 35 R HN -0.097 nan 8.270 nan 0.000 0.452 36 K N 1.866 122.273 120.400 0.012 0.000 2.168 36 K HA 0.186 4.506 4.320 0.000 0.000 0.239 36 K C -0.516 176.089 176.600 0.009 0.000 0.999 36 K CA -0.780 55.513 56.287 0.011 0.000 0.900 36 K CB 1.011 33.517 32.500 0.009 0.000 1.111 36 K HN 0.645 nan 8.250 nan 0.000 0.452 37 D N -0.847 119.557 120.400 0.008 0.000 2.589 37 D HA 0.296 4.936 4.640 0.000 0.000 0.268 37 D C 0.087 176.390 176.300 0.005 0.000 1.182 37 D CA -0.778 53.226 54.000 0.006 0.000 1.087 37 D CB 0.314 41.118 40.800 0.006 0.000 1.186 37 D HN 0.349 nan 8.370 nan 0.000 0.620 38 A N -1.745 121.077 122.820 0.003 0.000 2.251 38 A HA 0.317 4.637 4.320 0.000 0.000 0.209 38 A C 1.458 179.044 177.584 0.003 0.000 1.187 38 A CA 1.096 53.135 52.037 0.003 0.000 0.823 38 A CB -1.439 17.562 19.000 0.002 0.000 0.846 38 A HN 0.640 nan 8.150 nan 0.000 0.486 39 D N -2.195 118.207 120.400 0.004 0.000 2.423 39 D HA 0.366 5.006 4.640 0.000 0.000 0.212 39 D C 1.325 177.627 176.300 0.005 0.000 1.060 39 D CA 0.769 54.772 54.000 0.004 0.000 0.872 39 D CB -0.278 40.524 40.800 0.004 0.000 1.012 39 D HN 1.350 nan 8.370 nan 0.000 0.503 40 G N -0.161 108.642 108.800 0.005 0.000 2.143 40 G HA2 -0.109 3.851 3.960 0.000 0.000 0.175 40 G HA3 -0.109 3.851 3.960 0.000 0.000 0.175 40 G C 0.233 175.137 174.900 0.007 0.000 1.004 40 G CA 0.197 45.300 45.100 0.006 0.000 0.671 40 G HN 0.456 nan 8.290 nan 0.000 0.512 41 K N 0.558 120.962 120.400 0.008 0.000 2.143 41 K HA 0.563 4.883 4.320 0.000 0.000 0.272 41 K C 0.691 177.298 176.600 0.011 0.000 1.001 41 K CA -0.743 55.549 56.287 0.009 0.000 0.915 41 K CB 0.952 33.457 32.500 0.009 0.000 1.047 41 K HN 0.240 nan 8.250 nan 0.000 0.458 42 L N 5.352 126.582 121.223 0.012 0.000 2.433 42 L HA 0.181 4.521 4.340 0.000 0.000 0.275 42 L C 0.284 177.164 176.870 0.017 0.000 1.128 42 L CA -0.194 54.655 54.840 0.015 0.000 0.875 42 L CB 0.196 42.264 42.059 0.015 0.000 1.171 42 L HN 0.418 nan 8.230 nan 0.000 0.463 43 I N 6.446 127.027 120.570 0.019 0.000 2.352 43 I HA 0.194 4.364 4.170 0.000 0.000 0.290 43 I C -1.839 174.294 176.117 0.027 0.000 1.036 43 I CA -1.853 59.460 61.300 0.021 0.000 1.336 43 I CB 0.581 38.593 38.000 0.020 0.000 1.407 43 I HN 0.360 nan 8.210 nan 0.000 0.497 44 P HA -0.030 nan 4.420 nan 0.000 0.266 44 P C -0.271 177.055 177.300 0.044 0.000 1.193 44 P CA -0.242 62.879 63.100 0.034 0.000 0.770 44 P CB 0.418 32.139 31.700 0.034 0.000 0.836 45 R N 1.899 122.427 120.500 0.047 0.000 2.570 45 R HA 0.275 4.615 4.340 0.000 0.000 0.277 45 R C -0.525 175.821 176.300 0.075 0.000 1.039 45 R CA 0.597 56.732 56.100 0.059 0.000 1.065 45 R CB -0.039 30.293 30.300 0.054 0.000 0.964 45 R HN 0.390 nan 8.270 nan 0.000 0.428 46 S N 5.441 121.202 115.700 0.102 0.000 2.614 46 S HA 0.392 4.862 4.470 0.000 0.000 0.259 46 S C -0.913 173.815 174.600 0.213 0.000 1.118 46 S CA -0.802 57.484 58.200 0.143 0.000 1.065 46 S CB 0.271 63.554 63.200 0.139 0.000 1.121 46 S HN 0.605 nan 8.310 nan 0.000 0.458 47 I N 0.675 121.338 120.570 0.156 0.000 3.264 47 I HA 0.689 4.859 4.170 0.000 0.000 0.315 47 I C -0.971 175.104 176.117 -0.072 0.000 1.154 47 I CA -1.552 59.772 61.300 0.041 0.000 0.962 47 I CB 1.523 39.552 38.000 0.047 0.000 1.265 47 I HN 0.392 nan 8.210 nan 0.000 0.463 48 I N 2.687 123.102 120.570 -0.259 0.000 2.471 48 I HA 0.124 4.294 4.170 0.000 0.000 0.286 48 I C 0.251 176.438 176.117 0.116 0.000 1.079 48 I CA 0.151 61.459 61.300 0.012 0.000 1.398 48 I CB 0.533 38.587 38.000 0.091 0.000 1.403 48 I HN 0.772 nan 8.210 nan 0.000 0.530 49 N N 5.936 124.726 118.700 0.151 0.000 2.184 49 N HA 0.164 4.904 4.740 0.000 0.000 0.206 49 N C 0.086 175.656 175.510 0.101 0.000 1.151 49 N CA -0.455 52.662 53.050 0.112 0.000 0.878 49 N CB 0.623 39.153 38.487 0.072 0.000 1.014 49 N HN 0.521 nan 8.380 nan 0.000 0.512 50 R N -0.462 120.146 120.500 0.181 0.000 2.604 50 R HA 0.381 4.721 4.340 0.000 0.000 0.261 50 R C -2.260 174.214 176.300 0.290 0.000 1.080 50 R CA -0.716 55.466 56.100 0.137 0.000 0.917 50 R CB 1.035 31.312 30.300 -0.038 0.000 1.252 50 R HN 0.073 nan 8.270 nan 0.000 0.456 51 F N 2.531 122.428 119.950 -0.089 0.000 2.561 51 F HA 0.551 5.078 4.527 0.000 0.000 0.313 51 F C -1.183 174.451 175.800 -0.277 0.000 1.126 51 F CA -0.199 57.657 58.000 -0.240 0.000 0.918 51 F CB 2.223 40.929 39.000 -0.491 0.000 1.199 51 F HN 0.507 nan 8.300 nan 0.000 0.444 52 T N 2.671 116.520 114.554 -1.175 0.000 2.893 52 T HA 0.565 4.915 4.350 0.000 0.000 0.293 52 T C -1.462 172.526 174.700 -1.186 0.000 1.027 52 T CA -0.804 60.739 62.100 -0.928 0.000 0.988 52 T CB 0.966 69.600 68.868 -0.389 0.000 1.043 52 T HN 0.900 nan 8.240 nan 0.000 0.461 53 C N 3.326 122.115 119.300 -0.852 0.000 2.369 53 C HA 0.730 5.190 4.460 0.000 0.000 0.322 53 C C -0.503 174.264 174.990 -0.373 0.000 1.258 53 C CA -0.231 58.419 59.018 -0.612 0.000 1.487 53 C CB -0.179 27.406 27.740 -0.259 0.000 2.165 53 C HN 1.053 nan 8.230 nan 0.000 0.483 54 E N 3.363 123.359 120.200 -0.341 0.000 2.227 54 E HA 0.651 5.001 4.350 0.000 0.000 0.268 54 E C -1.412 175.072 176.600 -0.193 0.000 0.907 54 E CA -0.727 55.543 56.400 -0.218 0.000 0.786 54 E CB 2.250 31.830 29.700 -0.201 0.000 1.191 54 E HN 0.555 nan 8.360 nan 0.000 0.411 55 L N 2.964 124.068 121.223 -0.198 0.000 2.381 55 L HA 0.419 4.759 4.340 0.000 0.000 0.274 55 L C -0.840 175.872 176.870 -0.263 0.000 0.988 55 L CA -0.418 54.202 54.840 -0.367 0.000 0.824 55 L CB 1.090 42.839 42.059 -0.517 0.000 1.263 55 L HN 0.494 nan 8.230 nan 0.000 0.410 56 N N 4.287 122.836 118.700 -0.251 0.000 2.716 56 N HA -0.225 4.516 4.740 0.000 0.000 0.250 56 N C 1.007 176.442 175.510 -0.125 0.000 1.033 56 N CA 1.333 54.284 53.050 -0.166 0.000 0.727 56 N CB -1.281 37.115 38.487 -0.152 0.000 0.950 56 N HN 1.308 nan 8.380 nan 0.000 0.541 57 G N -3.010 105.716 108.800 -0.124 0.000 2.205 57 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 57 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 57 G C 0.060 174.901 174.900 -0.099 0.000 0.980 57 G CA 0.480 45.520 45.100 -0.100 0.000 0.632 57 G HN 0.538 nan 8.290 nan 0.000 0.533 58 V N 1.533 121.383 119.914 -0.108 0.000 2.472 58 V HA 0.448 4.569 4.120 0.000 0.000 0.290 58 V C 0.707 176.736 176.094 -0.108 0.000 1.037 58 V CA -1.059 61.183 62.300 -0.096 0.000 0.908 58 V CB 1.777 33.551 31.823 -0.081 0.000 0.985 58 V HN 0.429 nan 8.190 nan 0.000 0.454 59 N N 2.650 121.286 118.700 -0.107 0.000 2.513 59 N HA 0.131 4.871 4.740 0.000 0.000 0.268 59 N C 0.449 175.896 175.510 -0.106 0.000 1.180 59 N CA -0.069 52.902 53.050 -0.131 0.000 0.948 59 N CB 1.854 40.259 38.487 -0.138 0.000 1.083 59 N HN 0.423 nan 8.380 nan 0.000 0.455 60 V N 3.284 123.125 119.914 -0.122 0.000 2.490 60 V HA 0.032 4.153 4.120 0.000 0.000 0.238 60 V C 0.428 176.402 176.094 -0.200 0.000 1.056 60 V CA 0.831 63.089 62.300 -0.071 0.000 1.075 60 V CB 0.187 32.066 31.823 0.094 0.000 0.746 60 V HN 0.702 nan 8.190 nan 0.000 0.479 61 V N -1.798 117.886 119.914 -0.384 0.000 2.971 61 V HA 0.782 4.902 4.120 0.000 0.000 0.309 61 V C -1.873 173.978 176.094 -0.405 0.000 1.130 61 V CA -0.778 61.261 62.300 -0.434 0.000 0.964 61 V CB 2.317 33.713 31.823 -0.712 0.000 1.029 61 V HN 0.255 nan 8.190 nan 0.000 0.427 62 D N 1.993 122.215 120.400 -0.297 0.000 2.575 62 D HA 0.548 5.188 4.640 0.000 0.000 0.250 62 D C -1.304 174.869 176.300 -0.213 0.000 1.279 62 D CA -0.175 53.664 54.000 -0.267 0.000 0.925 62 D CB 2.035 42.711 40.800 -0.208 0.000 1.261 62 D HN 0.571 nan 8.370 nan 0.000 0.567 63 V N 2.722 122.504 119.914 -0.220 0.000 2.357 63 V HA 0.707 4.827 4.120 0.000 0.000 0.284 63 V C 0.647 176.659 176.094 -0.135 0.000 1.018 63 V CA -1.024 61.154 62.300 -0.204 0.000 0.841 63 V CB 1.060 32.636 31.823 -0.411 0.000 0.991 63 V HN 0.730 nan 8.190 nan 0.000 0.437 64 A N 6.836 129.605 122.820 -0.085 0.000 2.362 64 A HA 0.774 5.095 4.320 0.000 0.000 0.276 64 A C -0.367 177.222 177.584 0.008 0.000 1.153 64 A CA -0.161 51.851 52.037 -0.041 0.000 0.813 64 A CB 0.026 19.003 19.000 -0.038 0.000 1.081 64 A HN 0.797 nan 8.150 nan 0.000 0.507 65 I N 2.673 123.270 120.570 0.045 0.000 2.436 65 I HA 0.310 4.480 4.170 0.000 0.000 0.289 65 I C -0.714 175.460 176.117 0.095 0.000 1.010 65 I CA -0.561 60.807 61.300 0.113 0.000 1.098 65 I CB 1.973 40.083 38.000 0.184 0.000 1.266 65 I HN 0.617 nan 8.210 nan 0.000 0.434 66 D N 6.739 127.198 120.400 0.098 0.000 2.340 66 D HA 0.285 4.925 4.640 0.000 0.000 0.243 66 D C -1.927 174.422 176.300 0.081 0.000 0.988 66 D CA -1.399 52.646 54.000 0.075 0.000 0.959 66 D CB 2.032 42.867 40.800 0.059 0.000 1.226 66 D HN 0.195 nan 8.370 nan 0.000 0.509 67 P HA -0.088 nan 4.420 nan 0.000 0.224 67 P C 0.680 178.016 177.300 0.060 0.000 1.142 67 P CA 0.800 63.938 63.100 0.064 0.000 0.778 67 P CB 0.181 31.913 31.700 0.054 0.000 0.764 68 A N -1.239 121.617 122.820 0.060 0.000 2.218 68 A HA 0.079 4.399 4.320 0.000 0.000 0.209 68 A C 0.884 178.501 177.584 0.056 0.000 1.168 68 A CA 0.108 52.176 52.037 0.051 0.000 0.804 68 A CB -0.592 18.435 19.000 0.045 0.000 0.834 68 A HN -0.003 nan 8.150 nan 0.000 0.482 69 V N 2.158 122.118 119.914 0.078 0.000 2.655 69 V HA 0.167 4.287 4.120 0.000 0.000 0.300 69 V C 1.207 177.326 176.094 0.041 0.000 1.044 69 V CA 0.233 62.576 62.300 0.071 0.000 1.095 69 V CB 0.781 32.692 31.823 0.146 0.000 0.952 69 V HN 0.617 nan 8.190 nan 0.000 0.485 70 S N 3.926 119.629 115.700 0.005 0.000 2.573 70 S HA 0.070 4.540 4.470 0.000 0.000 0.277 70 S C 0.380 174.986 174.600 0.009 0.000 1.346 70 S CA -0.408 57.791 58.200 -0.001 0.000 1.034 70 S CB 0.318 63.502 63.200 -0.028 0.000 0.879 70 S HN 0.806 nan 8.310 nan 0.000 0.528 71 T N 3.838 118.403 114.554 0.018 0.000 2.923 71 T HA 0.003 4.353 4.350 0.000 0.000 0.309 71 T C 0.135 174.838 174.700 0.005 0.000 1.059 71 T CA 0.919 63.036 62.100 0.028 0.000 1.133 71 T CB -0.663 68.213 68.868 0.014 0.000 1.053 71 T HN 0.814 nan 8.240 nan 0.000 0.530 72 N N 0.942 119.655 118.700 0.023 0.000 2.608 72 N HA -0.113 4.627 4.740 0.000 0.000 0.273 72 N C -2.870 172.629 175.510 -0.018 0.000 1.133 72 N CA -0.065 52.979 53.050 -0.010 0.000 0.726 72 N CB -1.066 37.395 38.487 -0.044 0.000 0.890 72 N HN 0.393 nan 8.380 nan 0.000 0.548 73 P HA 0.030 nan 4.420 nan 0.000 0.266 73 P C -0.452 176.771 177.300 -0.129 0.000 1.195 73 P CA 0.387 63.457 63.100 -0.049 0.000 0.768 73 P CB 0.311 32.128 31.700 0.195 0.000 0.838 74 Y N 3.769 123.689 120.300 -0.633 0.000 2.373 74 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 74 Y C -1.730 173.648 175.900 -0.870 0.000 0.979 74 Y CA -0.983 56.803 58.100 -0.523 0.000 1.080 74 Y CB 1.092 39.374 38.460 -0.296 0.000 1.190 74 Y HN 0.196 nan 8.280 nan 0.000 0.446 75 F N 4.513 123.997 119.950 -0.778 0.000 2.547 75 F HA 0.450 4.977 4.527 0.000 0.000 0.316 75 F C -0.430 175.045 175.800 -0.542 0.000 1.121 75 F CA -0.763 56.930 58.000 -0.512 0.000 0.911 75 F CB 2.161 40.964 39.000 -0.328 0.000 1.179 75 F HN 0.476 nan 8.300 nan 0.000 0.443 76 E N 4.013 124.136 120.200 -0.128 0.000 2.266 76 E HA 0.734 5.084 4.350 0.000 0.000 0.268 76 E C -1.571 175.125 176.600 0.160 0.000 0.879 76 E CA -0.638 55.666 56.400 -0.160 0.000 0.762 76 E CB 2.290 31.913 29.700 -0.129 0.000 1.199 76 E HN 0.499 nan 8.360 nan 0.000 0.422 77 F N 0.092 120.058 119.950 0.027 0.000 2.900 77 F HA 0.457 4.984 4.527 0.000 0.000 0.321 77 F C -1.852 173.982 175.800 0.056 0.000 1.160 77 F CA -1.175 56.860 58.000 0.058 0.000 0.890 77 F CB 0.987 40.040 39.000 0.088 0.000 1.334 77 F HN 0.110 nan 8.300 nan 0.000 0.459 78 D N 1.333 121.892 120.400 0.266 0.000 2.629 78 D HA 0.594 5.234 4.640 0.000 0.000 0.250 78 D C -1.028 175.421 176.300 0.248 0.000 1.126 78 D CA -0.273 53.816 54.000 0.149 0.000 0.852 78 D CB 2.229 43.093 40.800 0.107 0.000 1.335 78 D HN 0.941 nan 8.370 nan 0.000 0.518 79 A N 2.022 124.982 122.820 0.234 0.000 2.340 79 A HA 0.505 4.825 4.320 0.000 0.000 0.331 79 A C -0.112 177.594 177.584 0.204 0.000 1.140 79 A CA -0.773 51.437 52.037 0.289 0.000 0.801 79 A CB 1.408 20.709 19.000 0.502 0.000 1.234 79 A HN 0.409 nan 8.150 nan 0.000 0.469 80 K N 1.752 122.240 120.400 0.145 0.000 2.248 80 K HA 0.499 4.819 4.320 0.000 0.000 0.281 80 K C -1.304 175.335 176.600 0.066 0.000 1.054 80 K CA -0.301 56.041 56.287 0.092 0.000 0.903 80 K CB 0.811 33.345 32.500 0.056 0.000 1.077 80 K HN 0.390 nan 8.250 nan 0.000 0.474 81 V N 5.466 125.418 119.914 0.063 0.000 2.288 81 V HA 0.048 4.168 4.120 0.000 0.000 0.266 81 V C 0.159 176.252 176.094 -0.002 0.000 1.048 81 V CA -0.463 61.849 62.300 0.020 0.000 0.842 81 V CB 0.784 32.646 31.823 0.066 0.000 1.064 81 V HN 0.859 nan 8.190 nan 0.000 0.472 82 D N 3.011 123.395 120.400 -0.027 0.000 2.110 82 D HA 0.191 4.831 4.640 0.000 0.000 0.202 82 D C 0.981 177.265 176.300 -0.027 0.000 0.975 82 D CA 1.620 55.606 54.000 -0.023 0.000 0.839 82 D CB 0.336 41.118 40.800 -0.030 0.000 0.996 82 D HN 0.668 nan 8.370 nan 0.000 0.464 83 A N -0.594 122.199 122.820 -0.045 0.000 2.485 83 A HA 0.773 5.093 4.320 0.000 0.000 0.292 83 A C -0.680 176.870 177.584 -0.056 0.000 1.147 83 A CA -0.270 51.742 52.037 -0.041 0.000 0.750 83 A CB 1.166 20.141 19.000 -0.042 0.000 1.331 83 A HN 0.143 nan 8.150 nan 0.000 0.419 84 A N -0.849 121.946 122.820 -0.040 0.000 2.448 84 A HA 0.643 4.963 4.320 0.000 0.000 0.239 84 A C 0.916 178.459 177.584 -0.067 0.000 1.080 84 A CA 1.004 53.016 52.037 -0.042 0.000 0.779 84 A CB -0.170 18.819 19.000 -0.019 0.000 1.026 84 A HN 2.687 nan 8.150 nan 0.000 0.499 85 G N -0.026 108.728 108.800 -0.076 0.000 2.513 85 G HA2 0.462 4.422 3.960 0.000 0.000 0.182 85 G HA3 0.462 4.422 3.960 0.000 0.000 0.182 85 G C -1.091 173.750 174.900 -0.098 0.000 1.190 85 G CA 0.015 45.059 45.100 -0.093 0.000 0.987 85 G HN 1.392 nan 8.290 nan 0.000 0.479 86 E N -0.580 119.532 120.200 -0.147 0.000 2.308 86 E HA 0.646 4.996 4.350 0.000 0.000 0.275 86 E C -1.622 174.858 176.600 -0.201 0.000 0.890 86 E CA -0.920 55.423 56.400 -0.095 0.000 0.754 86 E CB 2.082 31.773 29.700 -0.016 0.000 1.207 86 E HN 0.252 nan 8.360 nan 0.000 0.426 87 F N 1.858 121.789 119.950 -0.032 0.000 2.429 87 F HA 0.287 4.814 4.527 0.000 0.000 0.348 87 F C 0.705 176.353 175.800 -0.253 0.000 1.109 87 F CA -0.034 57.856 58.000 -0.184 0.000 1.232 87 F CB 1.199 40.154 39.000 -0.076 0.000 1.157 87 F HN 0.413 nan 8.300 nan 0.000 0.564 88 K N 4.326 124.547 120.400 -0.298 0.000 2.579 88 K HA 0.420 4.740 4.320 0.000 0.000 0.250 88 K C -1.868 174.431 176.600 -0.502 0.000 0.952 88 K CA -0.419 55.718 56.287 -0.249 0.000 0.857 88 K CB 0.608 33.013 32.500 -0.158 0.000 1.123 88 K HN 0.397 nan 8.250 nan 0.000 0.433 89 F N 2.019 121.930 119.950 -0.066 0.000 2.415 89 F HA 0.372 4.900 4.527 0.000 0.000 0.348 89 F C 0.129 175.708 175.800 -0.368 0.000 1.119 89 F CA -0.580 57.228 58.000 -0.320 0.000 1.069 89 F CB 2.207 41.068 39.000 -0.232 0.000 1.124 89 F HN 0.237 nan 8.300 nan 0.000 0.472 90 T N 2.991 117.262 114.554 -0.473 0.000 2.840 90 T HA 0.275 4.625 4.350 0.000 0.000 0.287 90 T C -1.104 173.408 174.700 -0.312 0.000 0.991 90 T CA -0.665 61.246 62.100 -0.315 0.000 0.964 90 T CB 0.815 69.450 68.868 -0.389 0.000 0.954 90 T HN 0.416 nan 8.240 nan 0.000 0.438 91 W N 2.967 124.332 121.300 0.109 0.000 2.478 91 W HA 0.444 5.104 4.660 0.000 0.000 0.318 91 W C -1.068 175.468 176.519 0.028 0.000 1.062 91 W CA -0.885 56.622 57.345 0.269 0.000 1.210 91 W CB 1.087 30.830 29.460 0.472 0.000 1.325 91 W HN 0.626 nan 8.180 nan 0.000 0.496 92 Y N 1.702 122.188 120.300 0.309 0.000 2.331 92 Y HA 0.158 4.708 4.550 0.000 0.000 0.338 92 Y C 0.509 176.495 175.900 0.143 0.000 0.992 92 Y CA -0.402 57.781 58.100 0.137 0.000 1.121 92 Y CB 1.106 39.600 38.460 0.057 0.000 1.184 92 Y HN 0.218 nan 8.280 nan 0.000 0.469 93 D N 1.861 122.391 120.400 0.217 0.000 2.193 93 D HA 0.060 4.700 4.640 0.000 0.000 0.249 93 D C 0.253 176.646 176.300 0.154 0.000 1.034 93 D CA -0.211 53.910 54.000 0.201 0.000 0.902 93 D CB 1.618 42.544 40.800 0.211 0.000 1.182 93 D HN 0.656 nan 8.370 nan 0.000 0.436 94 D N 1.095 121.581 120.400 0.143 0.000 2.239 94 D HA -0.206 4.434 4.640 0.000 0.000 0.202 94 D C 1.012 177.368 176.300 0.094 0.000 0.993 94 D CA 1.169 55.234 54.000 0.109 0.000 0.874 94 D CB 0.043 40.907 40.800 0.107 0.000 0.922 94 D HN 0.569 nan 8.370 nan 0.000 0.464 95 D N -1.805 118.658 120.400 0.104 0.000 2.340 95 D HA 0.160 4.800 4.640 0.000 0.000 0.220 95 D C 1.535 177.867 176.300 0.053 0.000 1.039 95 D CA 0.783 54.829 54.000 0.077 0.000 0.866 95 D CB 0.062 40.912 40.800 0.083 0.000 0.913 95 D HN 0.213 nan 8.370 nan 0.000 0.523 96 G N -0.445 108.387 108.800 0.053 0.000 2.254 96 G HA2 -0.277 3.683 3.960 0.000 0.000 0.225 96 G HA3 -0.277 3.683 3.960 0.000 0.000 0.225 96 G C 0.458 175.359 174.900 0.001 0.000 1.003 96 G CA 0.056 45.179 45.100 0.038 0.000 0.622 96 G HN 0.395 nan 8.290 nan 0.000 0.507 97 S N 0.118 115.793 115.700 -0.041 0.000 2.552 97 S HA 0.450 4.921 4.470 0.000 0.000 0.289 97 S C 0.328 174.726 174.600 -0.337 0.000 1.304 97 S CA 0.199 58.286 58.200 -0.189 0.000 1.063 97 S CB 2.109 65.171 63.200 -0.230 0.000 0.848 97 S HN 0.774 nan 8.310 nan 0.000 0.499 98 V N 3.616 123.278 119.914 -0.419 0.000 2.628 98 V HA 0.451 4.571 4.120 0.000 0.000 0.306 98 V C -1.412 174.337 176.094 -0.576 0.000 1.045 98 V CA -0.721 61.295 62.300 -0.472 0.000 0.905 98 V CB 1.527 33.167 31.823 -0.304 0.000 0.997 98 V HN 0.809 nan 8.190 nan 0.000 0.436 99 Y N 2.375 122.731 120.300 0.093 0.000 2.328 99 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 99 Y C 0.119 176.172 175.900 0.255 0.000 0.958 99 Y CA -0.711 57.502 58.100 0.189 0.000 1.167 99 Y CB 1.256 39.857 38.460 0.235 0.000 1.151 99 Y HN 0.577 nan 8.280 nan 0.000 0.470 100 E N 2.570 122.946 120.200 0.293 0.000 2.158 100 E HA 0.295 4.645 4.350 0.000 0.000 0.271 100 E C -1.720 175.061 176.600 0.301 0.000 0.911 100 E CA -0.670 55.865 56.400 0.225 0.000 0.767 100 E CB 1.241 30.991 29.700 0.083 0.000 1.120 100 E HN 0.653 nan 8.360 nan 0.000 0.405 101 D N 3.486 124.115 120.400 0.381 0.000 2.593 101 D HA 0.335 4.975 4.640 0.000 0.000 0.251 101 D C -1.562 174.983 176.300 0.409 0.000 1.140 101 D CA -0.526 53.720 54.000 0.410 0.000 0.855 101 D CB 1.741 42.881 40.800 0.567 0.000 1.267 101 D HN 0.133 nan 8.370 nan 0.000 0.532 102 V N 4.471 124.562 119.914 0.296 0.000 2.495 102 V HA 0.557 4.677 4.120 0.000 0.000 0.298 102 V C -0.166 176.087 176.094 0.266 0.000 1.031 102 V CA -0.731 61.724 62.300 0.258 0.000 0.871 102 V CB 1.914 33.824 31.823 0.145 0.000 0.988 102 V HN 0.414 nan 8.190 nan 0.000 0.432 103 K N 5.247 125.840 120.400 0.323 0.000 2.535 103 K HA 0.493 4.813 4.320 0.000 0.000 0.250 103 K C -2.980 173.785 176.600 0.275 0.000 0.948 103 K CA -1.572 54.889 56.287 0.291 0.000 0.796 103 K CB 3.239 35.942 32.500 0.338 0.000 1.216 103 K HN 0.365 nan 8.250 nan 0.000 0.432 104 P HA 0.370 nan 4.420 nan 0.000 0.279 104 P C -0.687 176.710 177.300 0.161 0.000 1.252 104 P CA -0.579 62.598 63.100 0.127 0.000 0.811 104 P CB 1.309 33.057 31.700 0.080 0.000 1.035 105 I N 0.606 121.235 120.570 0.099 0.000 2.478 105 I HA 0.504 4.674 4.170 0.000 0.000 0.287 105 I C -0.634 175.512 176.117 0.049 0.000 1.042 105 I CA -1.105 60.263 61.300 0.114 0.000 1.067 105 I CB 1.700 39.812 38.000 0.187 0.000 1.233 105 I HN 0.348 nan 8.210 nan 0.000 0.431 106 A N 7.022 129.877 122.820 0.057 0.000 2.366 106 A HA 0.653 4.974 4.320 0.000 0.000 0.272 106 A C -0.576 177.026 177.584 0.030 0.000 1.135 106 A CA -0.171 51.887 52.037 0.035 0.000 0.804 106 A CB 0.748 19.770 19.000 0.037 0.000 1.064 106 A HN 0.538 nan 8.150 nan 0.000 0.499 107 V N 0.000 119.923 119.914 0.015 0.000 2.409 107 V HA 0.000 4.120 4.120 0.000 0.000 0.244 107 V CA 0.000 62.307 62.300 0.012 0.000 1.235 107 V CB 0.000 31.824 31.823 0.001 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556