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 2a18_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSAVGSIETI GFPGILAAAD AMVKAGRITI VGYIRAGSAR FTLNIRGDVQ DATA SEQUENCE EVKTAMAAGI DAINRTEGAD VKTWVIIPRP HENVVAVLPI DFSPEVEPFR DATA SEQUENCE EAAE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.050 176.000 0.083 0.000 1.003 4 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 4 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 5 S N 0.441 116.219 115.700 0.130 0.000 2.593 5 S HA 0.694 5.162 4.470 -0.004 0.000 0.269 5 S C 0.613 175.271 174.600 0.098 0.000 1.334 5 S CA -0.086 58.190 58.200 0.127 0.000 1.015 5 S CB 1.064 64.380 63.200 0.194 0.000 0.912 5 S HN 0.687 nan 8.310 nan 0.000 0.541 6 A N 0.975 123.842 122.820 0.078 0.000 2.448 6 A HA 0.479 4.797 4.320 -0.004 0.000 0.239 6 A C 0.149 177.757 177.584 0.040 0.000 1.080 6 A CA -0.376 51.696 52.037 0.058 0.000 0.779 6 A CB -0.040 18.994 19.000 0.058 0.000 1.026 6 A HN 1.502 nan 8.150 nan 0.000 0.499 7 V N 1.180 121.112 119.914 0.030 0.000 2.540 7 V HA 0.747 4.864 4.120 -0.004 0.000 0.302 7 V C 0.355 176.472 176.094 0.038 0.000 1.035 7 V CA 0.365 62.670 62.300 0.010 0.000 0.873 7 V CB 1.594 33.411 31.823 -0.011 0.000 0.992 7 V HN 1.367 nan 8.190 nan 0.000 0.428 8 G N 3.388 112.209 108.800 0.036 0.000 2.461 8 G HA2 0.612 4.569 3.960 -0.004 0.000 0.323 8 G HA3 0.612 4.569 3.960 -0.004 0.000 0.323 8 G C -1.025 173.914 174.900 0.066 0.000 1.229 8 G CA -0.433 44.710 45.100 0.071 0.000 0.941 8 G HN 0.976 nan 8.290 nan 0.000 0.477 9 S N 1.102 116.868 115.700 0.109 0.000 2.571 9 S HA 0.700 5.167 4.470 -0.004 0.000 0.284 9 S C -1.088 173.606 174.600 0.155 0.000 1.128 9 S CA -0.620 57.639 58.200 0.099 0.000 0.970 9 S CB 1.024 64.267 63.200 0.072 0.000 1.039 9 S HN 0.642 nan 8.310 nan 0.000 0.485 10 I N 3.295 123.940 120.570 0.125 0.000 2.686 10 I HA 0.585 4.752 4.170 -0.004 0.000 0.295 10 I C -1.023 175.164 176.117 0.118 0.000 1.114 10 I CA -0.423 60.965 61.300 0.147 0.000 1.038 10 I CB 1.902 39.953 38.000 0.085 0.000 1.238 10 I HN 0.718 nan 8.210 nan 0.000 0.420 11 E N 4.371 124.648 120.200 0.128 0.000 2.272 11 E HA 0.524 4.872 4.350 -0.004 0.000 0.269 11 E C -1.558 175.107 176.600 0.108 0.000 0.877 11 E CA -0.426 56.041 56.400 0.112 0.000 0.755 11 E CB 2.188 31.942 29.700 0.089 0.000 1.192 11 E HN 0.578 nan 8.360 nan 0.000 0.422 12 T N 2.866 117.490 114.554 0.118 0.000 2.865 12 T HA 0.452 4.799 4.350 -0.004 0.000 0.294 12 T C -1.043 173.739 174.700 0.137 0.000 1.119 12 T CA -0.679 61.484 62.100 0.105 0.000 1.007 12 T CB 1.006 69.917 68.868 0.071 0.000 1.225 12 T HN 0.500 nan 8.240 nan 0.000 0.515 13 I N 2.301 122.939 120.570 0.114 0.000 2.342 13 I HA 0.576 4.743 4.170 -0.004 0.000 0.291 13 I C 0.360 176.581 176.117 0.173 0.000 1.010 13 I CA 0.866 62.248 61.300 0.135 0.000 1.308 13 I CB 0.014 38.067 38.000 0.087 0.000 1.400 13 I HN 1.046 nan 8.210 nan 0.000 0.488 14 G N 5.212 114.189 108.800 0.295 0.000 2.719 14 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.686 14 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.686 14 G C -0.379 174.655 174.900 0.224 0.000 1.201 14 G CA -0.024 45.252 45.100 0.293 0.000 0.768 14 G HN 0.757 nan 8.290 nan 0.000 0.629 15 F N 3.166 123.018 119.950 -0.164 0.000 2.163 15 F HA 0.130 4.654 4.527 -0.004 0.000 0.297 15 F C 0.413 176.029 175.800 -0.307 0.000 1.094 15 F CA 2.207 59.831 58.000 -0.626 0.000 1.290 15 F CB -0.516 37.972 39.000 -0.853 0.000 1.017 15 F HN 0.401 nan 8.300 nan 0.000 0.483 16 P HA -0.148 nan 4.420 nan 0.000 0.216 16 P C 1.750 178.919 177.300 -0.218 0.000 1.153 16 P CA 2.229 65.242 63.100 -0.144 0.000 0.858 16 P CB -0.547 31.138 31.700 -0.025 0.000 0.789 17 G N -0.624 108.085 108.800 -0.151 0.000 2.422 17 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.218 17 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.218 17 G C 1.489 176.277 174.900 -0.187 0.000 1.146 17 G CA 0.448 45.474 45.100 -0.123 0.000 0.769 17 G HN 0.223 nan 8.290 nan 0.000 0.547 18 I N 0.014 120.408 120.570 -0.294 0.000 2.500 18 I HA 0.071 4.238 4.170 -0.004 0.000 0.252 18 I C 2.341 178.188 176.117 -0.450 0.000 1.142 18 I CA 0.314 61.423 61.300 -0.318 0.000 1.451 18 I CB -0.039 37.804 38.000 -0.262 0.000 1.093 18 I HN 0.149 nan 8.210 nan 0.000 0.430 19 L N 0.782 121.604 121.223 -0.668 0.000 2.017 19 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 19 L C 2.475 179.170 176.870 -0.291 0.000 1.073 19 L CA 2.290 56.807 54.840 -0.539 0.000 0.745 19 L CB -1.152 40.572 42.059 -0.558 0.000 0.894 19 L HN 0.216 nan 8.230 nan 0.000 0.432 20 A N -0.387 122.292 122.820 -0.234 0.000 1.902 20 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 20 A C 2.462 179.964 177.584 -0.137 0.000 1.181 20 A CA 1.919 53.864 52.037 -0.153 0.000 0.623 20 A CB -1.241 17.686 19.000 -0.120 0.000 0.818 20 A HN 0.604 nan 8.150 nan 0.000 0.443 21 A N -0.056 122.677 122.820 -0.144 0.000 1.877 21 A HA 0.136 4.453 4.320 -0.004 0.000 0.216 21 A C 2.545 180.057 177.584 -0.120 0.000 1.186 21 A CA 2.270 54.236 52.037 -0.119 0.000 0.620 21 A CB -1.177 17.761 19.000 -0.103 0.000 0.822 21 A HN 1.116 nan 8.150 nan 0.000 0.443 22 A N -0.053 122.678 122.820 -0.149 0.000 1.873 22 A HA -0.290 4.028 4.320 -0.004 0.000 0.218 22 A C 1.882 179.391 177.584 -0.125 0.000 1.193 22 A CA 2.460 54.413 52.037 -0.141 0.000 0.629 22 A CB -0.922 17.968 19.000 -0.183 0.000 0.826 22 A HN 0.560 nan 8.150 nan 0.000 0.447 23 D N -0.900 119.423 120.400 -0.128 0.000 2.144 23 D HA 0.037 4.674 4.640 -0.004 0.000 0.200 23 D C 2.034 178.284 176.300 -0.084 0.000 0.978 23 D CA 1.460 55.398 54.000 -0.104 0.000 0.833 23 D CB -0.169 40.572 40.800 -0.098 0.000 0.961 23 D HN 0.363 nan 8.370 nan 0.000 0.470 24 A N -0.143 122.627 122.820 -0.085 0.000 1.898 24 A HA -0.114 4.203 4.320 -0.004 0.000 0.216 24 A C 2.252 179.795 177.584 -0.068 0.000 1.181 24 A CA 1.299 53.292 52.037 -0.072 0.000 0.620 24 A CB -0.558 18.396 19.000 -0.077 0.000 0.819 24 A HN 0.260 nan 8.150 nan 0.000 0.442 25 M N -1.158 118.397 119.600 -0.075 0.000 2.067 25 M HA -0.123 4.355 4.480 -0.004 0.000 0.260 25 M C 2.144 178.414 176.300 -0.050 0.000 1.069 25 M CA 1.688 56.949 55.300 -0.065 0.000 1.117 25 M CB -0.445 32.116 32.600 -0.066 0.000 1.334 25 M HN 0.272 nan 8.290 nan 0.000 0.407 26 V N 0.283 120.162 119.914 -0.058 0.000 2.759 26 V HA -0.212 3.905 4.120 -0.004 0.000 0.256 26 V C 1.963 178.039 176.094 -0.029 0.000 1.080 26 V CA 1.821 64.093 62.300 -0.047 0.000 1.101 26 V CB -0.382 31.392 31.823 -0.083 0.000 0.698 26 V HN 0.421 nan 8.190 nan 0.000 0.477 27 K N -0.332 120.046 120.400 -0.036 0.000 2.186 27 K HA 0.166 4.483 4.320 -0.004 0.000 0.202 27 K C 2.117 178.705 176.600 -0.020 0.000 1.052 27 K CA 1.077 57.349 56.287 -0.025 0.000 0.965 27 K CB -0.145 32.336 32.500 -0.031 0.000 0.746 27 K HN 0.512 nan 8.250 nan 0.000 0.457 28 A N 1.082 123.885 122.820 -0.028 0.000 1.975 28 A HA 0.151 4.468 4.320 -0.004 0.000 0.215 28 A C 1.088 178.662 177.584 -0.018 0.000 1.170 28 A CA 1.006 53.027 52.037 -0.027 0.000 0.656 28 A CB 0.003 18.979 19.000 -0.039 0.000 0.821 28 A HN 0.296 nan 8.150 nan 0.000 0.449 29 G N -1.276 107.516 108.800 -0.013 0.000 2.569 29 G HA2 0.519 4.476 3.960 -0.004 0.000 0.300 29 G HA3 0.519 4.476 3.960 -0.004 0.000 0.300 29 G C -0.638 174.270 174.900 0.014 0.000 1.269 29 G CA -0.952 44.148 45.100 -0.001 0.000 0.959 29 G HN 0.198 nan 8.290 nan 0.000 0.478 30 R N 0.460 120.975 120.500 0.025 0.000 3.710 30 R HA 0.241 4.578 4.340 -0.004 0.000 0.201 30 R C -0.210 176.126 176.300 0.060 0.000 1.641 30 R CA -0.045 56.081 56.100 0.043 0.000 1.390 30 R CB -0.536 29.788 30.300 0.040 0.000 1.341 30 R HN 0.502 nan 8.270 nan 0.000 0.728 31 I N -3.200 117.406 120.570 0.060 0.000 3.067 31 I HA 0.546 4.713 4.170 -0.004 0.000 0.312 31 I C -0.301 175.875 176.117 0.100 0.000 1.073 31 I CA -0.696 60.650 61.300 0.077 0.000 1.016 31 I CB 2.323 40.347 38.000 0.039 0.000 1.227 31 I HN -0.143 nan 8.210 nan 0.000 0.456 32 T N 3.883 118.517 114.554 0.133 0.000 2.792 32 T HA 0.599 4.946 4.350 -0.004 0.000 0.280 32 T C -0.097 174.629 174.700 0.044 0.000 0.990 32 T CA -0.170 62.022 62.100 0.152 0.000 0.960 32 T CB 0.840 69.928 68.868 0.368 0.000 0.939 32 T HN 0.450 nan 8.240 nan 0.000 0.439 33 I N 3.810 124.370 120.570 -0.015 0.000 2.436 33 I HA 0.073 4.240 4.170 -0.004 0.000 0.289 33 I C 1.561 177.670 176.117 -0.013 0.000 1.083 33 I CA -0.159 61.117 61.300 -0.040 0.000 1.372 33 I CB 0.910 38.858 38.000 -0.085 0.000 1.408 33 I HN 0.543 nan 8.210 nan 0.000 0.516 34 V N 2.941 122.835 119.914 -0.033 0.000 3.431 34 V HA 0.596 4.713 4.120 -0.004 0.000 0.253 34 V C 0.781 176.886 176.094 0.019 0.000 1.184 34 V CA 0.638 62.916 62.300 -0.037 0.000 1.104 34 V CB -0.227 31.487 31.823 -0.182 0.000 0.799 34 V HN 0.861 nan 8.190 nan 0.000 0.462 35 G N -0.315 108.515 108.800 0.049 0.000 2.349 35 G HA2 0.520 4.477 3.960 -0.004 0.000 0.294 35 G HA3 0.520 4.477 3.960 -0.004 0.000 0.294 35 G C -1.801 173.218 174.900 0.198 0.000 1.380 35 G CA -0.250 44.920 45.100 0.118 0.000 0.811 35 G HN 0.859 nan 8.290 nan 0.000 0.519 36 Y N -1.251 119.084 120.300 0.057 0.000 2.581 36 Y HA 0.868 5.415 4.550 -0.005 0.000 0.345 36 Y C -1.009 174.963 175.900 0.120 0.000 1.036 36 Y CA -1.653 56.505 58.100 0.097 0.000 1.042 36 Y CB 1.822 40.364 38.460 0.136 0.000 1.289 36 Y HN 0.531 nan 8.280 nan 0.000 0.471 37 I N 2.992 123.552 120.570 -0.018 0.000 2.498 37 I HA 0.429 4.597 4.170 -0.004 0.000 0.290 37 I C -0.575 175.529 176.117 -0.023 0.000 1.032 37 I CA -1.039 60.175 61.300 -0.142 0.000 1.073 37 I CB 2.147 40.109 38.000 -0.063 0.000 1.251 37 I HN 0.675 nan 8.210 nan 0.000 0.426 38 R N 4.728 125.144 120.500 -0.141 0.000 2.308 38 R HA 0.431 4.768 4.340 -0.004 0.000 0.325 38 R C 0.650 176.789 176.300 -0.268 0.000 1.161 38 R CA 0.000 55.944 56.100 -0.260 0.000 1.022 38 R CB 0.849 31.081 30.300 -0.113 0.000 1.091 38 R HN 0.892 nan 8.270 nan 0.000 0.497 39 A N 3.513 126.151 122.820 -0.304 0.000 2.169 39 A HA 0.256 4.573 4.320 -0.004 0.000 0.212 39 A C 0.871 178.358 177.584 -0.163 0.000 1.153 39 A CA 0.733 52.664 52.037 -0.177 0.000 0.756 39 A CB -0.093 18.836 19.000 -0.119 0.000 0.813 39 A HN 0.974 nan 8.150 nan 0.000 0.471 40 G N -2.314 106.355 108.800 -0.219 0.000 2.663 40 G HA2 0.224 4.182 3.960 -0.004 0.000 0.686 40 G HA3 0.224 4.182 3.960 -0.004 0.000 0.686 40 G C 0.240 175.063 174.900 -0.128 0.000 1.246 40 G CA -0.205 44.806 45.100 -0.148 0.000 0.795 40 G HN 1.383 nan 8.290 nan 0.000 0.627 41 S N -1.293 114.358 115.700 -0.082 0.000 3.587 41 S HA 0.088 4.555 4.470 -0.004 0.000 0.337 41 S C 2.087 176.664 174.600 -0.037 0.000 1.119 41 S CA 1.850 60.023 58.200 -0.046 0.000 0.976 41 S CB -1.512 61.669 63.200 -0.031 0.000 0.922 41 S HN 2.772 nan 8.310 nan 0.000 0.503 42 A N -1.339 121.441 122.820 -0.066 0.000 2.861 42 A HA -0.280 4.038 4.320 -0.004 0.000 0.261 42 A C 0.466 178.053 177.584 0.005 0.000 1.351 42 A CA 1.877 53.918 52.037 0.007 0.000 0.904 42 A CB -1.371 17.694 19.000 0.108 0.000 1.076 42 A HN 0.708 nan 8.150 nan 0.000 0.729 43 R N -1.544 118.870 120.500 -0.144 0.000 2.404 43 R HA 0.691 5.028 4.340 -0.004 0.000 0.291 43 R C -0.805 175.328 176.300 -0.279 0.000 1.025 43 R CA -0.202 55.856 56.100 -0.070 0.000 0.991 43 R CB 0.558 30.839 30.300 -0.033 0.000 1.053 43 R HN 0.301 nan 8.270 nan 0.000 0.479 44 F N -0.035 119.974 119.950 0.099 0.000 2.540 44 F HA 0.330 4.854 4.527 -0.005 0.000 0.317 44 F C 0.106 175.966 175.800 0.099 0.000 1.104 44 F CA -0.636 57.448 58.000 0.139 0.000 0.913 44 F CB 2.486 41.606 39.000 0.200 0.000 1.170 44 F HN 0.313 nan 8.300 nan 0.000 0.450 45 T N 4.109 118.819 114.554 0.261 0.000 2.824 45 T HA 0.615 4.963 4.350 -0.004 0.000 0.280 45 T C -1.222 173.596 174.700 0.197 0.000 0.995 45 T CA -0.511 61.690 62.100 0.169 0.000 1.009 45 T CB 1.626 70.549 68.868 0.090 0.000 0.955 45 T HN 0.368 nan 8.240 nan 0.000 0.452 46 L N 3.404 124.706 121.223 0.131 0.000 2.341 46 L HA 0.545 4.883 4.340 -0.004 0.000 0.278 46 L C -0.896 176.014 176.870 0.066 0.000 1.005 46 L CA -0.395 54.508 54.840 0.104 0.000 0.818 46 L CB 1.432 43.517 42.059 0.044 0.000 1.259 46 L HN 0.623 nan 8.230 nan 0.000 0.418 47 N N 5.391 124.122 118.700 0.051 0.000 2.342 47 N HA 0.731 5.468 4.740 -0.004 0.000 0.293 47 N C -1.134 174.366 175.510 -0.016 0.000 1.026 47 N CA -0.652 52.407 53.050 0.015 0.000 0.857 47 N CB 1.841 40.328 38.487 -0.000 0.000 1.256 47 N HN 0.589 nan 8.380 nan 0.000 0.484 48 I N -1.946 118.609 120.570 -0.026 0.000 2.892 48 I HA 0.699 4.866 4.170 -0.004 0.000 0.306 48 I C -0.907 175.171 176.117 -0.064 0.000 1.078 48 I CA -0.967 60.309 61.300 -0.041 0.000 1.032 48 I CB 1.924 39.915 38.000 -0.016 0.000 1.229 48 I HN 0.203 nan 8.210 nan 0.000 0.435 49 R N 2.661 123.118 120.500 -0.072 0.000 2.795 49 R HA 0.916 5.254 4.340 -0.004 0.000 0.275 49 R C -0.392 175.969 176.300 0.103 0.000 0.981 49 R CA -0.745 55.323 56.100 -0.053 0.000 0.917 49 R CB 1.765 31.858 30.300 -0.345 0.000 1.202 49 R HN 1.164 nan 8.270 nan 0.000 0.469 50 G N 0.394 109.276 108.800 0.136 0.000 2.324 50 G HA2 0.015 3.973 3.960 -0.004 0.000 0.293 50 G HA3 0.015 3.973 3.960 -0.004 0.000 0.293 50 G C -1.740 173.222 174.900 0.102 0.000 1.297 50 G CA -0.932 44.254 45.100 0.143 0.000 0.853 50 G HN 0.538 nan 8.290 nan 0.000 0.535 51 D N -0.910 119.538 120.400 0.080 0.000 2.443 51 D HA 0.229 4.867 4.640 -0.004 0.000 0.239 51 D C 1.659 177.990 176.300 0.052 0.000 1.136 51 D CA 0.567 54.602 54.000 0.060 0.000 0.879 51 D CB 1.666 42.493 40.800 0.046 0.000 1.195 51 D HN 0.661 nan 8.370 nan 0.000 0.443 52 V N 3.239 123.182 119.914 0.048 0.000 2.324 52 V HA -0.278 3.839 4.120 -0.004 0.000 0.250 52 V C 1.802 177.920 176.094 0.040 0.000 1.060 52 V CA 1.920 64.248 62.300 0.047 0.000 1.042 52 V CB -0.413 31.437 31.823 0.045 0.000 0.650 52 V HN 0.655 nan 8.190 nan 0.000 0.450 53 Q N -0.900 118.920 119.800 0.033 0.000 2.172 53 Q HA -0.128 4.210 4.340 -0.004 0.000 0.200 53 Q C 2.204 178.216 176.000 0.019 0.000 0.964 53 Q CA 1.307 57.125 55.803 0.025 0.000 0.855 53 Q CB -0.287 28.463 28.738 0.021 0.000 0.918 53 Q HN 0.676 nan 8.270 nan 0.000 0.444 54 E N 0.410 120.624 120.200 0.024 0.000 2.107 54 E HA -0.077 4.270 4.350 -0.004 0.000 0.191 54 E C 2.262 178.871 176.600 0.014 0.000 0.982 54 E CA 0.598 57.010 56.400 0.020 0.000 0.809 54 E CB -0.114 29.604 29.700 0.030 0.000 0.756 54 E HN 0.119 nan 8.360 nan 0.000 0.459 55 V N 1.757 121.686 119.914 0.025 0.000 2.407 55 V HA -0.239 3.878 4.120 -0.004 0.000 0.248 55 V C 2.301 178.397 176.094 0.004 0.000 1.055 55 V CA 1.638 63.951 62.300 0.021 0.000 1.049 55 V CB -0.387 31.461 31.823 0.041 0.000 0.662 55 V HN 0.201 nan 8.190 nan 0.000 0.455 56 K N -0.226 120.180 120.400 0.010 0.000 2.057 56 K HA -0.154 4.164 4.320 -0.004 0.000 0.207 56 K C 2.262 178.834 176.600 -0.047 0.000 1.049 56 K CA 1.923 58.206 56.287 -0.008 0.000 0.931 56 K CB -0.435 32.074 32.500 0.015 0.000 0.714 56 K HN 0.470 nan 8.250 nan 0.000 0.440 57 T N 1.006 115.541 114.554 -0.032 0.000 2.708 57 T HA -0.135 4.213 4.350 -0.004 0.000 0.266 57 T C 1.980 176.644 174.700 -0.060 0.000 1.037 57 T CA 1.355 63.429 62.100 -0.042 0.000 1.146 57 T CB -0.245 68.609 68.868 -0.023 0.000 0.865 57 T HN 0.316 nan 8.240 nan 0.000 0.435 58 A N 1.380 124.170 122.820 -0.050 0.000 1.902 58 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 58 A C 2.260 179.786 177.584 -0.098 0.000 1.181 58 A CA 1.935 53.936 52.037 -0.060 0.000 0.623 58 A CB -0.700 18.278 19.000 -0.038 0.000 0.818 58 A HN 0.407 nan 8.150 nan 0.000 0.443 59 M N 0.269 119.796 119.600 -0.121 0.000 2.117 59 M HA -0.052 4.425 4.480 -0.004 0.000 0.262 59 M C 2.154 178.277 176.300 -0.295 0.000 1.065 59 M CA 1.743 56.913 55.300 -0.215 0.000 1.114 59 M CB -0.671 31.774 32.600 -0.258 0.000 1.361 59 M HN 0.384 nan 8.290 nan 0.000 0.408 60 A N -0.389 122.284 122.820 -0.245 0.000 1.902 60 A HA 0.010 4.327 4.320 -0.004 0.000 0.217 60 A C 2.358 179.843 177.584 -0.165 0.000 1.181 60 A CA 2.140 54.045 52.037 -0.220 0.000 0.623 60 A CB -1.430 17.480 19.000 -0.150 0.000 0.818 60 A HN 0.639 nan 8.150 nan 0.000 0.443 61 A N -0.596 122.147 122.820 -0.128 0.000 1.930 61 A HA 0.184 4.501 4.320 -0.004 0.000 0.217 61 A C 2.383 179.902 177.584 -0.110 0.000 1.175 61 A CA 1.794 53.771 52.037 -0.101 0.000 0.627 61 A CB -1.300 17.653 19.000 -0.078 0.000 0.815 61 A HN 0.691 nan 8.150 nan 0.000 0.443 62 G N 0.267 108.991 108.800 -0.128 0.000 2.433 62 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.216 62 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.216 62 G C 1.527 176.346 174.900 -0.134 0.000 1.186 62 G CA 1.147 46.172 45.100 -0.125 0.000 0.779 62 G HN 0.457 nan 8.290 nan 0.000 0.543 63 I N 0.657 121.115 120.570 -0.188 0.000 2.151 63 I HA -0.199 3.968 4.170 -0.004 0.000 0.243 63 I C 2.498 178.543 176.117 -0.118 0.000 1.080 63 I CA 1.510 62.700 61.300 -0.183 0.000 1.339 63 I CB -0.197 37.628 38.000 -0.291 0.000 1.039 63 I HN 0.149 nan 8.210 nan 0.000 0.409 64 D N 0.874 121.206 120.400 -0.114 0.000 2.117 64 D HA -0.178 4.459 4.640 -0.004 0.000 0.197 64 D C 2.215 178.474 176.300 -0.068 0.000 0.987 64 D CA 1.632 55.583 54.000 -0.081 0.000 0.829 64 D CB 0.186 40.939 40.800 -0.077 0.000 0.961 64 D HN 0.349 nan 8.370 nan 0.000 0.460 65 A N 0.778 123.553 122.820 -0.075 0.000 1.902 65 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 65 A C 2.475 180.020 177.584 -0.065 0.000 1.181 65 A CA 0.972 52.968 52.037 -0.070 0.000 0.623 65 A CB -0.698 18.254 19.000 -0.080 0.000 0.818 65 A HN 0.307 nan 8.150 nan 0.000 0.443 66 I N 0.061 120.591 120.570 -0.067 0.000 2.226 66 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 66 I C 2.065 178.160 176.117 -0.035 0.000 1.100 66 I CA 1.149 62.418 61.300 -0.051 0.000 1.374 66 I CB -0.470 37.504 38.000 -0.043 0.000 1.057 66 I HN 0.291 nan 8.210 nan 0.000 0.413 67 N N 1.110 119.788 118.700 -0.036 0.000 2.149 67 N HA -0.162 4.575 4.740 -0.004 0.000 0.188 67 N C 1.849 177.345 175.510 -0.023 0.000 1.019 67 N CA 1.287 54.322 53.050 -0.025 0.000 0.857 67 N CB -0.317 38.153 38.487 -0.028 0.000 0.997 67 N HN 0.372 nan 8.380 nan 0.000 0.426 68 R N -0.202 120.279 120.500 -0.031 0.000 2.236 68 R HA 0.091 4.429 4.340 -0.004 0.000 0.208 68 R C 0.152 176.437 176.300 -0.026 0.000 1.036 68 R CA 0.437 56.521 56.100 -0.028 0.000 1.001 68 R CB -0.046 30.235 30.300 -0.033 0.000 0.896 68 R HN 0.040 nan 8.270 nan 0.000 0.464 69 T N 1.507 116.043 114.554 -0.030 0.000 2.794 69 T HA 0.044 4.391 4.350 -0.004 0.000 0.296 69 T C -0.149 174.541 174.700 -0.017 0.000 0.949 69 T CA -0.302 61.780 62.100 -0.029 0.000 1.101 69 T CB 1.291 70.134 68.868 -0.042 0.000 0.905 69 T HN 0.015 nan 8.240 nan 0.000 0.516 70 E N 1.939 122.132 120.200 -0.012 0.000 2.480 70 E HA 0.323 4.670 4.350 -0.004 0.000 0.258 70 E C 1.346 177.948 176.600 0.003 0.000 0.984 70 E CA 1.301 57.699 56.400 -0.003 0.000 0.930 70 E CB -0.312 29.387 29.700 -0.002 0.000 0.936 70 E HN 0.860 nan 8.360 nan 0.000 0.466 71 G N 2.559 111.364 108.800 0.009 0.000 2.184 71 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.264 71 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.264 71 G C 0.215 175.129 174.900 0.023 0.000 0.975 71 G CA 0.212 45.323 45.100 0.018 0.000 0.642 71 G HN 0.870 nan 8.290 nan 0.000 0.536 72 A N -0.150 122.679 122.820 0.014 0.000 2.324 72 A HA 0.725 5.042 4.320 -0.004 0.000 0.330 72 A C -0.467 177.127 177.584 0.017 0.000 1.165 72 A CA -0.345 51.702 52.037 0.017 0.000 0.813 72 A CB 1.146 20.145 19.000 -0.002 0.000 1.197 72 A HN 0.204 nan 8.150 nan 0.000 0.484 73 D N 1.091 121.509 120.400 0.030 0.000 2.879 73 D HA 0.341 4.978 4.640 -0.004 0.000 0.236 73 D C -0.847 175.480 176.300 0.045 0.000 1.171 73 D CA -0.254 53.765 54.000 0.032 0.000 0.868 73 D CB 2.201 43.022 40.800 0.036 0.000 1.598 73 D HN 0.230 nan 8.370 nan 0.000 0.497 74 V N 3.332 123.276 119.914 0.049 0.000 2.479 74 V HA 0.025 4.142 4.120 -0.004 0.000 0.281 74 V C 1.542 177.698 176.094 0.103 0.000 1.031 74 V CA 0.166 62.514 62.300 0.080 0.000 1.038 74 V CB 1.006 32.882 31.823 0.087 0.000 0.981 74 V HN 0.383 nan 8.190 nan 0.000 0.478 75 K N 2.105 122.567 120.400 0.104 0.000 2.202 75 K HA 0.174 4.491 4.320 -0.004 0.000 0.201 75 K C 0.765 177.420 176.600 0.092 0.000 1.051 75 K CA 0.691 57.028 56.287 0.084 0.000 0.977 75 K CB 0.611 33.149 32.500 0.063 0.000 0.792 75 K HN 0.717 nan 8.250 nan 0.000 0.469 76 T N 0.206 114.838 114.554 0.130 0.000 2.977 76 T HA 0.454 4.801 4.350 -0.004 0.000 0.345 76 T C -2.259 172.566 174.700 0.208 0.000 1.562 76 T CA -0.904 61.253 62.100 0.094 0.000 1.090 76 T CB 0.928 69.806 68.868 0.016 0.000 1.383 76 T HN 0.269 nan 8.240 nan 0.000 0.484 77 W N 2.977 124.278 121.300 0.002 0.000 3.146 77 W HA 0.793 5.454 4.660 0.002 0.000 0.319 77 W C -2.539 173.980 176.519 0.000 0.000 1.258 77 W CA -0.946 56.400 57.345 0.001 0.000 1.189 77 W CB 0.466 29.926 29.460 0.000 0.000 1.412 77 W HN 0.696 nan 8.180 nan 0.000 0.567 78 V N 2.448 122.488 119.914 0.210 0.000 3.120 78 V HA 0.640 4.757 4.120 -0.004 0.000 0.303 78 V C -1.386 174.850 176.094 0.237 0.000 1.238 78 V CA -1.050 61.268 62.300 0.030 0.000 1.008 78 V CB 2.638 34.417 31.823 -0.075 0.000 1.064 78 V HN 0.540 nan 8.190 nan 0.000 0.434 79 I N 5.573 126.256 120.570 0.189 0.000 2.418 79 I HA 0.506 4.674 4.170 -0.004 0.000 0.287 79 I C -0.964 175.203 176.117 0.082 0.000 1.008 79 I CA -0.591 60.807 61.300 0.163 0.000 1.104 79 I CB 1.888 40.015 38.000 0.212 0.000 1.264 79 I HN 0.317 nan 8.210 nan 0.000 0.438 80 I N 8.376 128.983 120.570 0.061 0.000 2.354 80 I HA 0.277 4.444 4.170 -0.004 0.000 0.286 80 I C -1.780 174.365 176.117 0.047 0.000 1.007 80 I CA -2.258 59.068 61.300 0.043 0.000 1.167 80 I CB 1.139 39.158 38.000 0.032 0.000 1.320 80 I HN 0.265 nan 8.210 nan 0.000 0.458 81 P HA -0.058 nan 4.420 nan 0.000 0.215 81 P C 0.209 177.537 177.300 0.046 0.000 1.157 81 P CA 1.442 64.570 63.100 0.047 0.000 0.868 81 P CB 0.310 32.035 31.700 0.042 0.000 0.788 82 R N -0.795 119.731 120.500 0.044 0.000 2.639 82 R HA 0.266 4.603 4.340 -0.004 0.000 0.273 82 R C -2.542 173.789 176.300 0.051 0.000 1.732 82 R CA -1.341 54.785 56.100 0.045 0.000 1.586 82 R CB 0.884 31.207 30.300 0.038 0.000 1.263 82 R HN 0.188 nan 8.270 nan 0.000 0.615 83 P HA -0.035 nan 4.420 nan 0.000 0.271 83 P C -0.243 177.107 177.300 0.084 0.000 1.220 83 P CA 0.065 63.205 63.100 0.067 0.000 0.768 83 P CB 0.623 32.352 31.700 0.048 0.000 0.848 84 H N 2.789 121.868 119.070 0.015 0.000 2.948 84 H HA -0.017 4.536 4.556 -0.005 0.000 0.351 84 H C 1.137 176.475 175.328 0.017 0.000 1.079 84 H CA 0.797 56.854 56.048 0.015 0.000 1.407 84 H CB 0.857 30.625 29.762 0.010 0.000 1.373 84 H HN 0.504 nan 8.280 nan 0.000 0.605 85 E N 2.799 122.880 120.200 -0.197 0.000 2.110 85 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 85 E C 1.807 178.480 176.600 0.121 0.000 0.988 85 E CA 0.958 57.334 56.400 -0.040 0.000 0.804 85 E CB 0.020 29.647 29.700 -0.122 0.000 0.745 85 E HN 0.687 nan 8.360 nan 0.000 0.458 86 N N 0.277 119.188 118.700 0.351 0.000 2.223 86 N HA -0.150 4.587 4.740 -0.004 0.000 0.185 86 N C 1.780 177.365 175.510 0.125 0.000 1.016 86 N CA 0.731 53.914 53.050 0.223 0.000 0.863 86 N CB 0.265 38.867 38.487 0.191 0.000 0.983 86 N HN -0.050 nan 8.380 nan 0.000 0.429 87 V N 0.275 120.274 119.914 0.141 0.000 2.323 87 V HA -0.149 3.968 4.120 -0.004 0.000 0.244 87 V C 2.273 178.396 176.094 0.050 0.000 1.041 87 V CA 1.067 63.409 62.300 0.070 0.000 1.025 87 V CB -0.356 31.509 31.823 0.069 0.000 0.656 87 V HN 0.162 nan 8.190 nan 0.000 0.451 88 V N 0.568 120.516 119.914 0.057 0.000 2.392 88 V HA -0.273 3.844 4.120 -0.004 0.000 0.249 88 V C 2.667 178.779 176.094 0.031 0.000 1.059 88 V CA 2.113 64.433 62.300 0.033 0.000 1.051 88 V CB -1.118 30.728 31.823 0.039 0.000 0.658 88 V HN 0.558 nan 8.190 nan 0.000 0.455 89 A N -0.619 122.226 122.820 0.042 0.000 1.897 89 A HA -0.081 4.236 4.320 -0.004 0.000 0.215 89 A C 2.341 179.940 177.584 0.025 0.000 1.181 89 A CA 1.787 53.846 52.037 0.035 0.000 0.620 89 A CB -0.443 18.582 19.000 0.041 0.000 0.821 89 A HN 0.323 nan 8.150 nan 0.000 0.443 90 V N 0.140 120.069 119.914 0.024 0.000 2.446 90 V HA 0.048 4.165 4.120 -0.004 0.000 0.244 90 V C 1.116 177.213 176.094 0.004 0.000 1.039 90 V CA 0.724 63.031 62.300 0.013 0.000 1.045 90 V CB -0.530 31.299 31.823 0.011 0.000 0.681 90 V HN 0.392 nan 8.190 nan 0.000 0.459 91 L N 1.794 123.020 121.223 0.004 0.000 2.379 91 L HA 0.322 4.659 4.340 -0.004 0.000 0.269 91 L C -1.942 174.922 176.870 -0.010 0.000 1.084 91 L CA -1.567 53.270 54.840 -0.005 0.000 0.802 91 L CB 0.638 42.694 42.059 -0.005 0.000 1.175 91 L HN 0.093 nan 8.230 nan 0.000 0.448 92 P HA 0.087 nan 4.420 nan 0.000 0.226 92 P C 0.366 177.646 177.300 -0.032 0.000 1.783 92 P CA 0.257 63.344 63.100 -0.021 0.000 0.980 92 P CB -0.421 31.264 31.700 -0.026 0.000 1.967 93 I N -3.780 116.763 120.570 -0.044 0.000 4.154 93 I HA 0.396 4.563 4.170 -0.004 0.000 0.334 93 I C 0.098 176.122 176.117 -0.155 0.000 1.371 93 I CA -0.398 60.850 61.300 -0.086 0.000 1.110 93 I CB 0.196 38.158 38.000 -0.064 0.000 1.085 93 I HN -0.188 nan 8.210 nan 0.000 0.398 94 D N 1.363 121.703 120.400 -0.099 0.000 2.329 94 D HA 0.320 4.957 4.640 -0.004 0.000 0.246 94 D C -0.291 175.938 176.300 -0.118 0.000 1.111 94 D CA -0.164 53.782 54.000 -0.089 0.000 0.941 94 D CB 0.833 41.648 40.800 0.026 0.000 1.169 94 D HN 0.008 nan 8.370 nan 0.000 0.441 95 F N 0.698 120.673 119.950 0.042 0.000 2.506 95 F HA 0.211 4.736 4.527 -0.005 0.000 0.351 95 F C 1.314 177.143 175.800 0.049 0.000 1.136 95 F CA -0.006 58.024 58.000 0.051 0.000 1.298 95 F CB 0.672 39.701 39.000 0.048 0.000 1.145 95 F HN 0.166 nan 8.300 nan 0.000 0.593 96 S N 1.396 117.248 115.700 0.254 0.000 2.634 96 S HA 0.539 5.007 4.470 -0.004 0.000 0.296 96 S C -2.356 172.338 174.600 0.156 0.000 1.104 96 S CA -1.509 56.789 58.200 0.165 0.000 0.920 96 S CB 2.093 65.365 63.200 0.121 0.000 1.111 96 S HN 0.254 nan 8.310 nan 0.000 0.493 97 P HA -0.024 nan 4.420 nan 0.000 0.219 97 P C 1.002 178.355 177.300 0.089 0.000 1.146 97 P CA 1.051 64.197 63.100 0.077 0.000 0.808 97 P CB 0.027 31.758 31.700 0.053 0.000 0.779 98 E N -0.483 119.788 120.200 0.118 0.000 2.118 98 E HA -0.117 4.230 4.350 -0.004 0.000 0.195 98 E C 1.444 178.192 176.600 0.245 0.000 0.992 98 E CA 1.537 58.028 56.400 0.151 0.000 0.804 98 E CB -0.251 29.540 29.700 0.151 0.000 0.741 98 E HN 0.225 nan 8.360 nan 0.000 0.458 99 V N -1.662 118.421 119.914 0.282 0.000 3.444 99 V HA 0.142 4.259 4.120 -0.004 0.000 0.308 99 V C 1.542 177.839 176.094 0.338 0.000 1.371 99 V CA 0.244 62.825 62.300 0.468 0.000 1.141 99 V CB 0.516 32.568 31.823 0.381 0.000 1.037 99 V HN -0.033 nan 8.190 nan 0.000 0.433 100 E N 2.844 123.128 120.200 0.141 0.000 2.077 100 E HA -0.054 4.293 4.350 -0.004 0.000 0.193 100 E C -0.015 176.534 176.600 -0.085 0.000 0.989 100 E CA 2.232 58.645 56.400 0.022 0.000 0.800 100 E CB -1.087 28.609 29.700 -0.008 0.000 0.746 100 E HN 0.569 nan 8.360 nan 0.000 0.452 101 P HA -0.129 nan 4.420 nan 0.000 0.220 101 P C 0.732 177.803 177.300 -0.383 0.000 1.148 101 P CA 1.136 64.001 63.100 -0.392 0.000 0.803 101 P CB -0.129 31.192 31.700 -0.632 0.000 0.782 102 F N -0.107 119.864 119.950 0.035 0.000 2.416 102 F HA 0.177 4.702 4.527 -0.005 0.000 0.296 102 F C 2.859 178.690 175.800 0.050 0.000 1.099 102 F CA 0.318 58.345 58.000 0.045 0.000 1.427 102 F CB -0.923 38.114 39.000 0.063 0.000 1.079 102 F HN -0.202 nan 8.300 nan 0.000 0.536 103 R N 1.108 121.714 120.500 0.177 0.000 2.062 103 R HA -0.127 4.210 4.340 -0.004 0.000 0.229 103 R C 1.851 178.136 176.300 -0.024 0.000 1.128 103 R CA 1.692 57.825 56.100 0.054 0.000 0.960 103 R CB -0.201 30.015 30.300 -0.140 0.000 0.855 103 R HN 0.299 nan 8.270 nan 0.000 0.432 104 E N -0.072 120.099 120.200 -0.049 0.000 2.110 104 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 104 E C 1.864 178.450 176.600 -0.025 0.000 0.988 104 E CA 1.165 57.531 56.400 -0.056 0.000 0.804 104 E CB -0.064 29.592 29.700 -0.073 0.000 0.745 104 E HN 0.429 nan 8.360 nan 0.000 0.458 105 A N 1.233 124.051 122.820 -0.002 0.000 1.968 105 A HA 0.022 4.339 4.320 -0.004 0.000 0.217 105 A C 2.316 179.926 177.584 0.042 0.000 1.169 105 A CA 1.322 53.372 52.037 0.022 0.000 0.638 105 A CB -0.349 18.678 19.000 0.046 0.000 0.812 105 A HN 0.273 nan 8.150 nan 0.000 0.446 106 A N -0.470 122.387 122.820 0.062 0.000 1.968 106 A HA 0.072 4.389 4.320 -0.004 0.000 0.217 106 A C 1.127 178.734 177.584 0.038 0.000 1.169 106 A CA 0.788 52.864 52.037 0.066 0.000 0.638 106 A CB -0.090 18.971 19.000 0.102 0.000 0.812 106 A HN 0.618 nan 8.150 nan 0.000 0.446 107 E N 0.000 120.210 120.200 0.016 0.000 2.725 107 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 107 E CA 0.000 56.401 56.400 0.001 0.000 0.976 107 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440