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 1lta_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.409 nan 4.420 nan 0.000 0.269 2 P C 0.073 177.379 177.300 0.010 0.000 1.209 2 P CA -0.039 63.070 63.100 0.015 0.000 0.776 2 P CB 0.525 32.240 31.700 0.026 0.000 0.876 3 Q N -0.367 119.436 119.800 0.005 0.000 2.350 3 Q HA 0.101 4.441 4.340 0.000 0.000 0.225 3 Q C 0.377 176.376 176.000 -0.001 0.000 0.878 3 Q CA 0.483 56.288 55.803 0.002 0.000 0.935 3 Q CB 0.562 29.299 28.738 -0.000 0.000 1.099 3 Q HN 0.696 nan 8.270 nan 0.000 0.527 4 T N -3.583 110.970 114.554 -0.003 0.000 2.883 4 T HA 0.377 4.728 4.350 0.000 0.000 0.296 4 T C 0.680 175.374 174.700 -0.010 0.000 1.117 4 T CA -0.804 61.291 62.100 -0.008 0.000 1.006 4 T CB 1.291 70.153 68.868 -0.011 0.000 1.191 4 T HN 0.054 nan 8.240 nan 0.000 0.508 5 I N 0.685 121.243 120.570 -0.020 0.000 2.286 5 I HA -0.160 4.010 4.170 0.000 0.000 0.248 5 I C 2.155 178.255 176.117 -0.029 0.000 1.115 5 I CA 1.573 62.855 61.300 -0.031 0.000 1.392 5 I CB -0.178 37.795 38.000 -0.045 0.000 1.065 5 I HN 0.853 nan 8.210 nan 0.000 0.418 6 T N -0.103 114.436 114.554 -0.025 0.000 2.915 6 T HA -0.200 4.150 4.350 0.000 0.000 0.269 6 T C 1.694 176.387 174.700 -0.012 0.000 1.071 6 T CA 1.364 63.450 62.100 -0.024 0.000 1.132 6 T CB -0.134 68.719 68.868 -0.025 0.000 0.878 6 T HN 0.475 nan 8.240 nan 0.000 0.479 7 E N 0.378 120.575 120.200 -0.006 0.000 2.107 7 E HA -0.073 4.277 4.350 0.000 0.000 0.191 7 E C 2.077 178.688 176.600 0.018 0.000 0.982 7 E CA 0.485 56.886 56.400 0.001 0.000 0.809 7 E CB -0.044 29.655 29.700 -0.001 0.000 0.756 7 E HN 0.248 nan 8.360 nan 0.000 0.459 8 L N 0.822 122.064 121.223 0.033 0.000 2.072 8 L HA -0.089 4.251 4.340 0.000 0.000 0.205 8 L C 2.254 179.212 176.870 0.147 0.000 1.079 8 L CA 1.613 56.507 54.840 0.089 0.000 0.752 8 L CB -1.333 40.764 42.059 0.062 0.000 0.906 8 L HN 0.279 nan 8.230 nan 0.000 0.436 9 c N 0.502 119.135 118.600 0.055 0.000 2.425 9 c HA -0.096 4.475 4.570 0.000 0.000 0.277 9 c C 2.866 177.007 174.090 0.085 0.000 1.280 9 c CA 1.294 57.646 56.329 0.038 0.000 1.744 9 c CB -1.208 41.271 42.510 -0.051 0.000 1.989 9 c HN 0.812 nan 8.230 nan 0.000 0.491 10 S N 0.396 116.122 115.700 0.044 0.000 2.650 10 S HA 0.016 4.486 4.470 0.000 0.000 0.219 10 S C 0.968 175.567 174.600 -0.002 0.000 0.960 10 S CA 0.450 58.664 58.200 0.024 0.000 0.925 10 S CB -0.693 62.507 63.200 0.001 0.000 0.775 10 S HN 0.878 nan 8.310 nan 0.000 0.525 11 E N -0.112 120.067 120.200 -0.036 0.000 2.479 11 E HA 0.146 4.496 4.350 0.000 0.000 0.193 11 E C -0.761 175.605 176.600 -0.390 0.000 1.049 11 E CA -0.121 56.153 56.400 -0.210 0.000 0.870 11 E CB -0.174 29.345 29.700 -0.303 0.000 0.944 11 E HN 0.618 nan 8.360 nan 0.000 0.492 12 Y N 0.958 121.274 120.300 0.027 0.000 2.487 12 Y HA 0.401 4.951 4.550 0.000 0.000 0.337 12 Y C 0.512 176.463 175.900 0.086 0.000 1.076 12 Y CA -1.217 56.931 58.100 0.081 0.000 1.115 12 Y CB 1.261 39.777 38.460 0.094 0.000 1.235 12 Y HN -0.256 nan 8.280 nan 0.000 0.468 13 R N 1.146 121.805 120.500 0.264 0.000 2.410 13 R HA 0.220 4.560 4.340 0.000 0.000 0.288 13 R C -0.387 176.075 176.300 0.271 0.000 1.051 13 R CA -0.347 55.871 56.100 0.197 0.000 1.021 13 R CB 0.219 30.607 30.300 0.147 0.000 1.032 13 R HN 0.885 nan 8.270 nan 0.000 0.481 14 N N -0.575 118.246 118.700 0.200 0.000 2.815 14 N HA -0.174 4.567 4.740 0.000 0.000 0.248 14 N C -1.070 174.580 175.510 0.233 0.000 1.110 14 N CA 1.198 54.380 53.050 0.220 0.000 0.699 14 N CB -0.877 37.767 38.487 0.262 0.000 1.040 14 N HN 0.764 nan 8.380 nan 0.000 0.555 15 T N -2.280 112.347 114.554 0.121 0.000 2.926 15 T HA 0.739 5.089 4.350 0.000 0.000 0.289 15 T C -0.463 174.243 174.700 0.010 0.000 1.054 15 T CA -0.815 61.285 62.100 -0.000 0.000 1.015 15 T CB 2.858 71.658 68.868 -0.114 0.000 1.167 15 T HN 0.333 nan 8.240 nan 0.000 0.526 16 Q N 0.091 119.882 119.800 -0.015 0.000 2.578 16 Q HA 0.543 4.883 4.340 0.000 0.000 0.284 16 Q C -1.897 174.080 176.000 -0.039 0.000 0.960 16 Q CA -1.166 54.616 55.803 -0.034 0.000 0.809 16 Q CB 1.343 30.050 28.738 -0.050 0.000 1.462 16 Q HN 0.565 nan 8.270 nan 0.000 0.392 17 I N 2.230 122.750 120.570 -0.084 0.000 2.353 17 I HA 0.351 4.521 4.170 0.000 0.000 0.293 17 I C -0.910 175.132 176.117 -0.126 0.000 0.992 17 I CA -0.544 60.717 61.300 -0.065 0.000 1.268 17 I CB 0.619 38.577 38.000 -0.069 0.000 1.387 17 I HN 0.668 nan 8.210 nan 0.000 0.478 18 Y N 3.453 123.702 120.300 -0.086 0.000 2.335 18 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 18 Y C 0.514 176.351 175.900 -0.105 0.000 0.977 18 Y CA -0.442 57.621 58.100 -0.062 0.000 1.114 18 Y CB 1.917 40.353 38.460 -0.040 0.000 1.182 18 Y HN 0.402 nan 8.280 nan 0.000 0.463 19 T N 5.455 120.039 114.554 0.050 0.000 2.743 19 T HA 0.316 4.666 4.350 0.000 0.000 0.292 19 T C 0.843 175.530 174.700 -0.021 0.000 0.972 19 T CA -0.325 61.769 62.100 -0.010 0.000 0.967 19 T CB 0.614 69.469 68.868 -0.022 0.000 0.926 19 T HN 0.472 nan 8.240 nan 0.000 0.459 20 I N 2.374 122.882 120.570 -0.104 0.000 2.900 20 I HA 0.152 4.322 4.170 0.000 0.000 0.251 20 I C 1.266 177.304 176.117 -0.133 0.000 1.102 20 I CA 0.415 61.585 61.300 -0.217 0.000 1.457 20 I CB -1.179 36.503 38.000 -0.530 0.000 1.285 20 I HN 0.708 nan 8.210 nan 0.000 0.459 21 N N 2.451 121.095 118.700 -0.093 0.000 2.688 21 N HA -0.226 4.515 4.740 0.000 0.000 0.258 21 N C -0.764 174.744 175.510 -0.004 0.000 1.016 21 N CA 0.762 53.791 53.050 -0.034 0.000 0.747 21 N CB -0.677 37.796 38.487 -0.023 0.000 0.895 21 N HN 0.543 nan 8.380 nan 0.000 0.543 22 D N -1.030 119.381 120.400 0.019 0.000 2.671 22 D HA 0.345 4.985 4.640 0.000 0.000 0.273 22 D C -0.979 175.449 176.300 0.213 0.000 1.264 22 D CA -0.565 53.499 54.000 0.106 0.000 0.788 22 D CB 0.836 41.718 40.800 0.137 0.000 1.324 22 D HN 0.386 nan 8.370 nan 0.000 0.424 23 K N 0.606 121.136 120.400 0.217 0.000 2.090 23 K HA 0.591 4.912 4.320 0.000 0.000 0.250 23 K C 0.063 176.833 176.600 0.282 0.000 1.004 23 K CA -0.682 55.729 56.287 0.207 0.000 0.919 23 K CB 0.940 33.489 32.500 0.082 0.000 1.045 23 K HN 0.343 nan 8.250 nan 0.000 0.471 24 I N 2.462 123.131 120.570 0.166 0.000 2.529 24 I HA -0.066 4.105 4.170 0.000 0.000 0.284 24 I C 1.083 177.239 176.117 0.065 0.000 1.082 24 I CA -0.370 60.894 61.300 -0.060 0.000 1.406 24 I CB 0.906 38.961 38.000 0.093 0.000 1.405 24 I HN 0.674 nan 8.210 nan 0.000 0.548 25 L N 5.857 127.050 121.223 -0.049 0.000 2.084 25 L HA 0.085 4.425 4.340 0.000 0.000 0.202 25 L C 0.931 177.879 176.870 0.131 0.000 1.074 25 L CA 1.330 56.205 54.840 0.058 0.000 0.757 25 L CB -0.016 42.049 42.059 0.010 0.000 0.918 25 L HN 0.749 nan 8.230 nan 0.000 0.444 26 S N -2.081 113.607 115.700 -0.020 0.000 2.570 26 S HA 0.498 4.968 4.470 0.000 0.000 0.286 26 S C -1.210 173.248 174.600 -0.237 0.000 1.099 26 S CA -0.581 57.556 58.200 -0.105 0.000 0.913 26 S CB 1.508 64.653 63.200 -0.092 0.000 1.085 26 S HN 0.207 nan 8.310 nan 0.000 0.480 27 Y N 0.983 120.944 120.300 -0.566 0.000 2.373 27 Y HA 0.637 5.188 4.550 0.000 0.000 0.336 27 Y C -1.014 174.686 175.900 -0.334 0.000 0.979 27 Y CA -0.190 57.592 58.100 -0.530 0.000 1.080 27 Y CB 2.110 39.995 38.460 -0.957 0.000 1.190 27 Y HN 0.863 nan 8.280 nan 0.000 0.446 28 T N 6.219 120.375 114.554 -0.662 0.000 2.841 28 T HA 0.332 4.682 4.350 0.000 0.000 0.283 28 T C -1.483 172.819 174.700 -0.663 0.000 1.000 28 T CA -0.802 61.004 62.100 -0.490 0.000 0.977 28 T CB 1.494 70.196 68.868 -0.277 0.000 0.979 28 T HN 0.678 nan 8.240 nan 0.000 0.446 29 E N 1.601 121.537 120.200 -0.440 0.000 2.224 29 E HA 0.532 4.882 4.350 0.000 0.000 0.265 29 E C -1.307 175.207 176.600 -0.143 0.000 0.878 29 E CA -0.538 55.677 56.400 -0.307 0.000 0.759 29 E CB 1.479 31.071 29.700 -0.180 0.000 1.164 29 E HN 0.522 nan 8.360 nan 0.000 0.414 30 S N 4.069 119.704 115.700 -0.108 0.000 2.482 30 S HA 0.372 4.843 4.470 0.000 0.000 0.303 30 S C 0.269 174.844 174.600 -0.042 0.000 1.091 30 S CA -0.686 57.474 58.200 -0.067 0.000 1.057 30 S CB 0.845 64.005 63.200 -0.067 0.000 1.031 30 S HN 0.670 nan 8.310 nan 0.000 0.485 31 M N 3.685 123.268 119.600 -0.028 0.000 2.475 31 M HA 0.589 5.069 4.480 0.000 0.000 0.283 31 M C 0.277 176.567 176.300 -0.017 0.000 1.165 31 M CA -0.584 54.705 55.300 -0.018 0.000 0.976 31 M CB 0.254 32.848 32.600 -0.010 0.000 1.428 31 M HN 0.457 nan 8.290 nan 0.000 0.495 32 A N 1.343 124.151 122.820 -0.021 0.000 2.371 32 A HA 0.660 4.980 4.320 0.000 0.000 0.257 32 A C 0.771 178.346 177.584 -0.015 0.000 1.089 32 A CA -0.136 51.890 52.037 -0.017 0.000 0.794 32 A CB -0.037 18.951 19.000 -0.020 0.000 1.029 32 A HN 0.603 nan 8.150 nan 0.000 0.488 33 G N 0.959 109.752 108.800 -0.012 0.000 2.225 33 G HA2 0.365 4.325 3.960 0.000 0.000 0.245 33 G HA3 0.365 4.325 3.960 0.000 0.000 0.245 33 G C 0.558 175.452 174.900 -0.010 0.000 1.249 33 G CA 0.283 45.378 45.100 -0.010 0.000 0.919 33 G HN 0.908 nan 8.290 nan 0.000 0.486 34 K N 0.603 120.997 120.400 -0.009 0.000 3.553 34 K HA -0.161 4.159 4.320 0.000 0.000 0.303 34 K C 0.792 177.386 176.600 -0.010 0.000 1.327 34 K CA 1.431 57.714 56.287 -0.008 0.000 0.983 34 K CB -0.869 31.626 32.500 -0.008 0.000 1.275 34 K HN 0.709 nan 8.250 nan 0.000 0.453 35 R N 1.135 121.627 120.500 -0.014 0.000 2.772 35 R HA 0.145 4.485 4.340 0.000 0.000 0.358 35 R C -0.783 175.502 176.300 -0.025 0.000 1.143 35 R CA -0.342 55.747 56.100 -0.019 0.000 1.153 35 R CB 0.526 30.811 30.300 -0.024 0.000 1.329 35 R HN 0.086 nan 8.270 nan 0.000 0.615 36 E N 2.828 123.016 120.200 -0.019 0.000 1.932 36 E HA 0.190 4.540 4.350 0.000 0.000 0.275 36 E C 0.427 177.011 176.600 -0.027 0.000 1.159 36 E CA 0.214 56.601 56.400 -0.023 0.000 0.905 36 E CB 0.457 30.148 29.700 -0.015 0.000 1.059 36 E HN 0.322 nan 8.360 nan 0.000 0.400 37 M N -1.048 118.527 119.600 -0.042 0.000 2.880 37 M HA 0.640 5.120 4.480 0.000 0.000 0.269 37 M C -1.440 174.805 176.300 -0.092 0.000 1.248 37 M CA -1.208 54.064 55.300 -0.048 0.000 0.821 37 M CB 1.468 34.047 32.600 -0.036 0.000 1.650 37 M HN -0.009 nan 8.290 nan 0.000 0.479 38 V N 1.570 121.426 119.914 -0.097 0.000 2.735 38 V HA 0.670 4.790 4.120 0.000 0.000 0.310 38 V C -0.934 175.071 176.094 -0.149 0.000 1.061 38 V CA -0.527 61.658 62.300 -0.191 0.000 0.913 38 V CB 2.236 33.973 31.823 -0.143 0.000 1.005 38 V HN 0.715 nan 8.190 nan 0.000 0.428 39 I N 5.734 126.172 120.570 -0.221 0.000 2.465 39 I HA 0.604 4.775 4.170 0.000 0.000 0.291 39 I C -0.520 175.488 176.117 -0.182 0.000 1.014 39 I CA -0.567 60.647 61.300 -0.143 0.000 1.093 39 I CB 1.877 39.797 38.000 -0.133 0.000 1.267 39 I HN 0.569 nan 8.210 nan 0.000 0.431 40 I N 2.218 122.733 120.570 -0.092 0.000 2.689 40 I HA 0.832 5.002 4.170 0.000 0.000 0.299 40 I C -0.443 175.570 176.117 -0.173 0.000 1.059 40 I CA -0.358 60.862 61.300 -0.134 0.000 1.055 40 I CB 2.396 40.350 38.000 -0.076 0.000 1.243 40 I HN 0.598 nan 8.210 nan 0.000 0.425 41 T N 0.762 115.139 114.554 -0.294 0.000 2.906 41 T HA 0.707 5.057 4.350 0.000 0.000 0.295 41 T C -0.932 173.463 174.700 -0.509 0.000 1.075 41 T CA -0.532 61.406 62.100 -0.271 0.000 1.005 41 T CB 1.780 70.564 68.868 -0.141 0.000 1.136 41 T HN 0.456 nan 8.240 nan 0.000 0.498 42 F N 0.760 120.737 119.950 0.045 0.000 2.556 42 F HA 0.582 5.109 4.527 0.000 0.000 0.327 42 F C 1.815 177.638 175.800 0.040 0.000 1.059 42 F CA -1.356 56.684 58.000 0.067 0.000 0.953 42 F CB 1.913 40.967 39.000 0.090 0.000 1.227 42 F HN 0.677 nan 8.300 nan 0.000 0.478 43 K N 0.457 120.992 120.400 0.224 0.000 2.074 43 K HA -0.201 4.120 4.320 0.000 0.000 0.209 43 K C 1.861 178.531 176.600 0.117 0.000 1.048 43 K CA 2.135 58.502 56.287 0.133 0.000 0.926 43 K CB -0.282 32.293 32.500 0.126 0.000 0.713 43 K HN 0.758 nan 8.250 nan 0.000 0.444 44 S N -1.281 114.510 115.700 0.151 0.000 2.500 44 S HA -0.013 4.458 4.470 0.000 0.000 0.239 44 S C 1.430 176.080 174.600 0.083 0.000 0.989 44 S CA 1.191 59.456 58.200 0.109 0.000 0.951 44 S CB -0.085 63.181 63.200 0.111 0.000 0.759 44 S HN 0.607 nan 8.310 nan 0.000 0.523 45 G N 0.202 109.053 108.800 0.084 0.000 2.278 45 G HA2 -0.208 3.753 3.960 0.000 0.000 0.210 45 G HA3 -0.208 3.753 3.960 0.000 0.000 0.210 45 G C -0.257 174.629 174.900 -0.023 0.000 1.000 45 G CA -0.148 44.968 45.100 0.027 0.000 0.635 45 G HN 0.576 nan 8.290 nan 0.000 0.495 46 E N 1.468 121.656 120.200 -0.020 0.000 2.384 46 E HA 0.500 4.850 4.350 0.000 0.000 0.266 46 E C -0.054 176.352 176.600 -0.324 0.000 1.012 46 E CA 0.735 56.980 56.400 -0.258 0.000 0.901 46 E CB 0.796 30.301 29.700 -0.325 0.000 0.967 46 E HN 0.157 nan 8.360 nan 0.000 0.435 47 T N 3.220 117.443 114.554 -0.552 0.000 2.807 47 T HA 0.560 4.911 4.350 0.000 0.000 0.279 47 T C -0.994 173.341 174.700 -0.608 0.000 0.993 47 T CA -0.549 61.318 62.100 -0.390 0.000 0.970 47 T CB 0.339 69.074 68.868 -0.222 0.000 0.950 47 T HN 0.190 nan 8.240 nan 0.000 0.441 48 F N 1.716 121.661 119.950 -0.008 0.000 2.599 48 F HA 0.534 5.061 4.527 0.000 0.000 0.311 48 F C 0.067 175.864 175.800 -0.004 0.000 1.076 48 F CA -1.062 56.939 58.000 0.002 0.000 0.937 48 F CB 2.143 41.165 39.000 0.036 0.000 1.282 48 F HN 0.495 nan 8.300 nan 0.000 0.460 49 Q N 0.373 120.307 119.800 0.223 0.000 2.399 49 Q HA 0.842 5.182 4.340 0.000 0.000 0.276 49 Q C -1.997 174.072 176.000 0.115 0.000 1.098 49 Q CA -1.111 54.759 55.803 0.112 0.000 0.827 49 Q CB 2.503 31.283 28.738 0.069 0.000 1.386 49 Q HN 0.416 nan 8.270 nan 0.000 0.443 50 V N 1.980 121.934 119.914 0.066 0.000 2.370 50 V HA 0.192 4.312 4.120 0.000 0.000 0.279 50 V C -0.057 176.070 176.094 0.055 0.000 1.029 50 V CA -0.523 61.819 62.300 0.070 0.000 0.870 50 V CB 1.155 33.002 31.823 0.040 0.000 0.984 50 V HN 0.785 nan 8.190 nan 0.000 0.451 51 E N 2.617 122.870 120.200 0.088 0.000 2.415 51 E HA 0.140 4.490 4.350 0.000 0.000 0.262 51 E C -0.378 176.254 176.600 0.053 0.000 1.038 51 E CA -0.332 56.120 56.400 0.086 0.000 0.921 51 E CB 1.178 30.970 29.700 0.153 0.000 0.950 51 E HN 0.485 nan 8.360 nan 0.000 0.438 52 V N 5.242 125.182 119.914 0.044 0.000 2.644 52 V HA -0.047 4.074 4.120 0.000 0.000 0.305 52 V C -1.954 174.173 176.094 0.055 0.000 1.053 52 V CA -0.842 61.474 62.300 0.027 0.000 1.186 52 V CB -0.082 31.754 31.823 0.021 0.000 0.895 52 V HN 0.641 nan 8.190 nan 0.000 0.490 53 P HA 0.350 nan 4.420 nan 0.000 0.266 53 P C 0.252 177.647 177.300 0.159 0.000 1.195 53 P CA 0.568 63.672 63.100 0.007 0.000 0.768 53 P CB 0.583 32.253 31.700 -0.050 0.000 0.838 54 G N -0.098 108.903 108.800 0.334 0.000 2.682 54 G HA2 0.289 4.249 3.960 0.000 0.000 0.303 54 G HA3 0.289 4.249 3.960 0.000 0.000 0.303 54 G C 0.586 175.520 174.900 0.057 0.000 1.341 54 G CA -0.438 44.735 45.100 0.121 0.000 0.784 54 G HN 0.239 nan 8.290 nan 0.000 0.497 55 S N 0.326 116.016 115.700 -0.016 0.000 2.419 55 S HA -0.172 4.299 4.470 0.000 0.000 0.235 55 S C 2.133 176.686 174.600 -0.079 0.000 1.019 55 S CA 1.852 60.031 58.200 -0.035 0.000 0.982 55 S CB -0.133 63.042 63.200 -0.042 0.000 0.789 55 S HN 0.727 nan 8.310 nan 0.000 0.490 56 Q N 1.388 121.076 119.800 -0.187 0.000 2.444 56 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 56 Q C -0.602 175.221 176.000 -0.295 0.000 0.948 56 Q CA 0.621 56.262 55.803 -0.270 0.000 0.946 56 Q CB -0.459 28.042 28.738 -0.395 0.000 1.027 56 Q HN 0.626 nan 8.270 nan 0.000 0.513 57 H N 1.284 120.314 119.070 -0.066 0.000 2.467 57 H HA 0.403 4.960 4.556 0.000 0.000 0.326 57 H C 0.425 175.741 175.328 -0.020 0.000 1.094 57 H CA -0.797 55.220 56.048 -0.052 0.000 1.253 57 H CB 1.274 31.009 29.762 -0.046 0.000 1.439 57 H HN 0.238 nan 8.280 nan 0.000 0.479 58 I N -0.810 119.829 120.570 0.115 0.000 3.211 58 I HA 0.106 4.276 4.170 0.000 0.000 0.297 58 I C 1.160 177.318 176.117 0.068 0.000 1.095 58 I CA -0.367 60.979 61.300 0.076 0.000 1.239 58 I CB 0.791 38.832 38.000 0.069 0.000 1.455 58 I HN 0.589 nan 8.210 nan 0.000 0.630 59 D N 1.267 121.695 120.400 0.047 0.000 2.117 59 D HA -0.215 4.425 4.640 0.000 0.000 0.197 59 D C 2.050 178.369 176.300 0.031 0.000 0.987 59 D CA 2.081 56.102 54.000 0.034 0.000 0.829 59 D CB 0.088 40.904 40.800 0.026 0.000 0.961 59 D HN 0.757 nan 8.370 nan 0.000 0.460 60 S N -0.572 115.151 115.700 0.038 0.000 2.419 60 S HA -0.255 4.215 4.470 0.000 0.000 0.235 60 S C 1.951 176.571 174.600 0.034 0.000 1.019 60 S CA 0.976 59.198 58.200 0.037 0.000 0.982 60 S CB -0.556 62.672 63.200 0.046 0.000 0.789 60 S HN 0.422 nan 8.310 nan 0.000 0.490 61 Q N 0.771 120.596 119.800 0.043 0.000 2.245 61 Q HA 0.064 4.404 4.340 0.000 0.000 0.201 61 Q C 2.038 178.011 176.000 -0.046 0.000 0.955 61 Q CA 0.714 56.531 55.803 0.024 0.000 0.870 61 Q CB -0.074 28.707 28.738 0.071 0.000 0.945 61 Q HN 0.517 nan 8.270 nan 0.000 0.461 62 K N 1.337 121.713 120.400 -0.040 0.000 2.097 62 K HA -0.189 4.131 4.320 0.000 0.000 0.206 62 K C 1.999 178.573 176.600 -0.045 0.000 1.049 62 K CA 1.418 57.666 56.287 -0.065 0.000 0.933 62 K CB -0.159 32.325 32.500 -0.027 0.000 0.717 62 K HN 0.278 nan 8.250 nan 0.000 0.442 63 K N 0.788 121.177 120.400 -0.019 0.000 2.076 63 K HA 0.042 4.362 4.320 0.000 0.000 0.204 63 K C 2.178 178.773 176.600 -0.010 0.000 1.051 63 K CA 1.144 57.425 56.287 -0.010 0.000 0.949 63 K CB -0.165 32.336 32.500 0.001 0.000 0.726 63 K HN -0.020 nan 8.250 nan 0.000 0.443 64 A N 1.409 124.225 122.820 -0.007 0.000 2.014 64 A HA 0.027 4.347 4.320 0.000 0.000 0.218 64 A C 2.075 179.653 177.584 -0.011 0.000 1.163 64 A CA 0.871 52.908 52.037 -0.000 0.000 0.652 64 A CB -0.532 18.476 19.000 0.013 0.000 0.808 64 A HN 0.357 nan 8.150 nan 0.000 0.449 65 I N -0.327 120.219 120.570 -0.041 0.000 2.226 65 I HA -0.205 3.965 4.170 0.000 0.000 0.245 65 I C 2.336 178.438 176.117 -0.025 0.000 1.100 65 I CA 1.159 62.426 61.300 -0.055 0.000 1.374 65 I CB -0.180 37.736 38.000 -0.140 0.000 1.057 65 I HN 0.265 nan 8.210 nan 0.000 0.413 66 E N 0.387 120.575 120.200 -0.021 0.000 2.107 66 E HA -0.197 4.153 4.350 0.000 0.000 0.191 66 E C 2.131 178.736 176.600 0.009 0.000 0.982 66 E CA 0.753 57.150 56.400 -0.004 0.000 0.809 66 E CB -0.307 29.390 29.700 -0.005 0.000 0.756 66 E HN 0.422 nan 8.360 nan 0.000 0.459 67 R N 0.306 120.810 120.500 0.007 0.000 2.081 67 R HA -0.142 4.198 4.340 0.000 0.000 0.235 67 R C 2.311 178.623 176.300 0.020 0.000 1.131 67 R CA 1.683 57.791 56.100 0.013 0.000 0.960 67 R CB -0.186 30.120 30.300 0.010 0.000 0.856 67 R HN 0.053 nan 8.270 nan 0.000 0.436 68 M N 1.187 120.799 119.600 0.020 0.000 2.117 68 M HA -0.130 4.350 4.480 0.000 0.000 0.262 68 M C 1.656 177.986 176.300 0.050 0.000 1.065 68 M CA 1.828 57.146 55.300 0.030 0.000 1.114 68 M CB -0.040 32.576 32.600 0.027 0.000 1.361 68 M HN 0.014 nan 8.290 nan 0.000 0.408 69 K N -0.227 120.203 120.400 0.049 0.000 2.097 69 K HA -0.151 4.169 4.320 0.000 0.000 0.206 69 K C 1.544 178.201 176.600 0.096 0.000 1.049 69 K CA 1.454 57.789 56.287 0.080 0.000 0.933 69 K CB -0.302 32.234 32.500 0.060 0.000 0.717 69 K HN 0.402 nan 8.250 nan 0.000 0.442 70 D N 0.003 120.439 120.400 0.060 0.000 2.117 70 D HA -0.099 4.541 4.640 0.000 0.000 0.198 70 D C 1.815 178.139 176.300 0.039 0.000 0.982 70 D CA 1.240 55.267 54.000 0.045 0.000 0.828 70 D CB -0.345 40.471 40.800 0.027 0.000 0.967 70 D HN 0.114 nan 8.370 nan 0.000 0.464 71 T N 1.188 115.766 114.554 0.041 0.000 2.746 71 T HA -0.056 4.294 4.350 0.000 0.000 0.267 71 T C 2.211 176.945 174.700 0.055 0.000 1.039 71 T CA 0.561 62.683 62.100 0.037 0.000 1.142 71 T CB -0.253 68.635 68.868 0.034 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.465 121.741 121.223 0.089 0.000 2.141 72 L HA -0.039 4.301 4.340 0.000 0.000 0.209 72 L C 2.907 179.846 176.870 0.114 0.000 1.094 72 L CA 1.086 56.007 54.840 0.135 0.000 0.763 72 L CB -0.490 41.682 42.059 0.189 0.000 0.908 72 L HN 0.164 nan 8.230 nan 0.000 0.437 73 R N 0.559 121.085 120.500 0.043 0.000 2.070 73 R HA -0.199 4.141 4.340 0.000 0.000 0.233 73 R C 2.294 178.527 176.300 -0.111 0.000 1.137 73 R CA 1.833 57.811 56.100 -0.203 0.000 0.945 73 R CB -0.287 29.931 30.300 -0.137 0.000 0.845 73 R HN 0.207 nan 8.270 nan 0.000 0.430 74 I N 0.907 121.450 120.570 -0.044 0.000 2.439 74 I HA -0.149 4.021 4.170 0.000 0.000 0.251 74 I C 1.736 177.835 176.117 -0.031 0.000 1.139 74 I CA 1.499 62.775 61.300 -0.040 0.000 1.438 74 I CB -0.182 37.804 38.000 -0.024 0.000 1.085 74 I HN 0.150 nan 8.210 nan 0.000 0.427 75 T N -0.248 114.309 114.554 0.004 0.000 2.746 75 T HA -0.255 4.095 4.350 0.000 0.000 0.267 75 T C 1.719 176.417 174.700 -0.004 0.000 1.039 75 T CA 2.075 64.185 62.100 0.016 0.000 1.142 75 T CB -0.555 68.349 68.868 0.060 0.000 0.866 75 T HN 0.498 nan 8.240 nan 0.000 0.444 76 Y N 1.776 122.036 120.300 -0.067 0.000 2.114 76 Y HA -0.049 4.501 4.550 0.000 0.000 0.284 76 Y C 2.003 177.846 175.900 -0.094 0.000 1.143 76 Y CA 1.126 59.177 58.100 -0.083 0.000 1.135 76 Y CB -0.626 37.745 38.460 -0.148 0.000 0.980 76 Y HN 0.105 nan 8.280 nan 0.000 0.499 77 L N -0.125 120.888 121.223 -0.350 0.000 2.127 77 L HA -0.198 4.142 4.340 0.000 0.000 0.211 77 L C 2.210 178.916 176.870 -0.273 0.000 1.089 77 L CA 1.992 56.628 54.840 -0.340 0.000 0.757 77 L CB -0.838 41.141 42.059 -0.133 0.000 0.899 77 L HN 0.457 nan 8.230 nan 0.000 0.434 78 T N -4.862 109.578 114.554 -0.191 0.000 3.086 78 T HA 0.111 4.462 4.350 0.000 0.000 0.250 78 T C 0.639 175.259 174.700 -0.133 0.000 1.074 78 T CA -0.156 61.865 62.100 -0.131 0.000 0.988 78 T CB 0.083 68.905 68.868 -0.077 0.000 0.988 78 T HN 0.347 nan 8.240 nan 0.000 0.530 79 E N 0.786 120.873 120.200 -0.188 0.000 2.637 79 E HA -0.147 4.203 4.350 0.000 0.000 0.265 79 E C -0.689 175.880 176.600 -0.052 0.000 1.073 79 E CA 0.491 56.809 56.400 -0.136 0.000 0.778 79 E CB -2.224 27.404 29.700 -0.120 0.000 1.362 79 E HN 0.556 nan 8.360 nan 0.000 0.413 80 T N 1.091 115.624 114.554 -0.034 0.000 2.930 80 T HA 0.130 4.480 4.350 0.000 0.000 0.306 80 T C 0.511 175.231 174.700 0.033 0.000 1.045 80 T CA -0.050 62.048 62.100 -0.002 0.000 1.134 80 T CB 0.796 69.664 68.868 0.001 0.000 0.961 80 T HN 0.062 nan 8.240 nan 0.000 0.545 81 K N 2.430 122.852 120.400 0.037 0.000 2.298 81 K HA 0.319 4.639 4.320 0.000 0.000 0.280 81 K C -0.066 176.570 176.600 0.061 0.000 1.032 81 K CA -0.201 56.122 56.287 0.059 0.000 0.958 81 K CB 0.658 33.181 32.500 0.038 0.000 0.978 81 K HN 0.503 nan 8.250 nan 0.000 0.472 82 I N 2.385 123.009 120.570 0.090 0.000 2.396 82 I HA -0.040 4.130 4.170 0.000 0.000 0.292 82 I C 1.032 177.144 176.117 -0.007 0.000 0.999 82 I CA -0.017 61.315 61.300 0.054 0.000 1.310 82 I CB 1.426 39.490 38.000 0.108 0.000 1.404 82 I HN 0.748 nan 8.210 nan 0.000 0.496 83 D N 5.145 125.533 120.400 -0.020 0.000 2.165 83 D HA 0.068 4.708 4.640 0.000 0.000 0.213 83 D C 0.155 176.419 176.300 -0.060 0.000 0.983 83 D CA 1.533 55.512 54.000 -0.035 0.000 0.881 83 D CB 0.498 41.284 40.800 -0.024 0.000 1.028 83 D HN 0.380 nan 8.370 nan 0.000 0.457 84 K N -0.708 119.654 120.400 -0.063 0.000 2.444 84 K HA 0.631 4.951 4.320 0.000 0.000 0.252 84 K C -1.126 175.411 176.600 -0.105 0.000 0.993 84 K CA -0.775 55.466 56.287 -0.076 0.000 0.847 84 K CB 2.635 35.101 32.500 -0.056 0.000 1.340 84 K HN -0.020 nan 8.250 nan 0.000 0.446 85 L N 0.813 121.958 121.223 -0.130 0.000 2.401 85 L HA 0.503 4.843 4.340 0.000 0.000 0.266 85 L C -1.049 175.729 176.870 -0.154 0.000 0.991 85 L CA -1.024 53.695 54.840 -0.201 0.000 0.818 85 L CB 2.079 43.886 42.059 -0.420 0.000 1.321 85 L HN 0.687 nan 8.230 nan 0.000 0.413 86 c N 4.452 122.937 118.600 -0.192 0.000 2.281 86 c HA 0.831 5.402 4.570 0.000 0.000 0.325 86 c C -0.074 173.849 174.090 -0.279 0.000 1.282 86 c CA -0.450 55.758 56.329 -0.201 0.000 1.640 86 c CB 0.177 42.547 42.510 -0.234 0.000 2.288 86 c HN 0.604 nan 8.230 nan 0.000 0.507 87 V N 4.101 123.906 119.914 -0.183 0.000 2.914 87 V HA 0.693 4.813 4.120 0.000 0.000 0.314 87 V C -0.657 175.384 176.094 -0.088 0.000 1.084 87 V CA -0.900 61.324 62.300 -0.128 0.000 0.963 87 V CB 1.614 33.479 31.823 0.069 0.000 1.025 87 V HN 0.924 nan 8.190 nan 0.000 0.432 88 W N 3.488 124.825 121.300 0.062 0.000 2.311 88 W HA 0.309 4.970 4.660 0.000 0.000 0.310 88 W C 0.597 177.180 176.519 0.107 0.000 1.274 88 W CA -0.127 57.260 57.345 0.070 0.000 1.215 88 W CB 1.261 30.748 29.460 0.044 0.000 1.227 88 W HN 1.002 nan 8.180 nan 0.000 0.523 89 N N 1.363 120.253 118.700 0.316 0.000 2.322 89 N HA -0.146 4.595 4.740 0.000 0.000 0.194 89 N C 0.255 175.880 175.510 0.193 0.000 1.126 89 N CA 0.098 53.297 53.050 0.248 0.000 0.845 89 N CB -0.492 38.119 38.487 0.207 0.000 0.976 89 N HN 0.274 nan 8.380 nan 0.000 0.475 90 N N -0.345 118.470 118.700 0.192 0.000 2.320 90 N HA 0.145 4.885 4.740 0.000 0.000 0.237 90 N C -0.663 174.899 175.510 0.087 0.000 1.129 90 N CA -0.118 53.002 53.050 0.117 0.000 0.854 90 N CB 0.374 38.916 38.487 0.091 0.000 1.083 90 N HN -0.074 nan 8.380 nan 0.000 0.504 91 K N -0.590 119.878 120.400 0.113 0.000 2.426 91 K HA 0.557 4.877 4.320 0.000 0.000 0.251 91 K C -1.258 175.392 176.600 0.084 0.000 0.941 91 K CA -0.396 55.941 56.287 0.083 0.000 0.808 91 K CB 1.943 34.504 32.500 0.101 0.000 1.265 91 K HN -0.047 nan 8.250 nan 0.000 0.432 92 T N 4.133 118.717 114.554 0.050 0.000 2.809 92 T HA 0.461 4.811 4.350 0.000 0.000 0.284 92 T C -2.364 172.348 174.700 0.020 0.000 0.992 92 T CA -1.302 60.817 62.100 0.032 0.000 0.957 92 T CB 1.261 70.138 68.868 0.015 0.000 0.942 92 T HN 0.445 nan 8.240 nan 0.000 0.439 93 P HA 0.123 nan 4.420 nan 0.000 0.271 93 P C -0.126 177.225 177.300 0.086 0.000 1.233 93 P CA -0.430 62.674 63.100 0.007 0.000 0.789 93 P CB 0.664 32.344 31.700 -0.034 0.000 0.951 94 N N -0.562 118.214 118.700 0.126 0.000 2.374 94 N HA 0.100 4.840 4.740 0.000 0.000 0.241 94 N C 0.132 175.849 175.510 0.344 0.000 1.262 94 N CA 0.121 53.334 53.050 0.272 0.000 0.880 94 N CB 0.209 38.926 38.487 0.385 0.000 1.105 94 N HN 0.335 nan 8.380 nan 0.000 0.438 95 S N 1.247 117.147 115.700 0.334 0.000 2.451 95 S HA 0.388 4.858 4.470 0.000 0.000 0.301 95 S C -0.274 174.515 174.600 0.314 0.000 1.116 95 S CA -0.810 57.594 58.200 0.339 0.000 1.093 95 S CB 0.330 63.761 63.200 0.386 0.000 1.017 95 S HN 0.312 nan 8.310 nan 0.000 0.482 96 I N 4.663 125.349 120.570 0.194 0.000 2.471 96 I HA 0.241 4.411 4.170 0.000 0.000 0.286 96 I C 1.134 177.278 176.117 0.044 0.000 1.079 96 I CA -0.275 61.039 61.300 0.025 0.000 1.398 96 I CB 1.210 39.205 38.000 -0.008 0.000 1.403 96 I HN 0.839 nan 8.210 nan 0.000 0.530 97 A N 5.473 128.125 122.820 -0.281 0.000 1.993 97 A HA 0.705 5.025 4.320 0.000 0.000 0.207 97 A C 0.833 178.235 177.584 -0.303 0.000 1.224 97 A CA 0.678 52.384 52.037 -0.551 0.000 0.749 97 A CB 0.299 18.489 19.000 -1.350 0.000 0.884 97 A HN 0.757 nan 8.150 nan 0.000 0.467 98 A N -0.427 122.247 122.820 -0.244 0.000 2.594 98 A HA 0.612 4.932 4.320 0.000 0.000 0.296 98 A C -0.918 176.589 177.584 -0.128 0.000 1.061 98 A CA -0.300 51.642 52.037 -0.158 0.000 0.689 98 A CB 0.536 19.435 19.000 -0.168 0.000 1.280 98 A HN 0.899 nan 8.150 nan 0.000 0.406 99 I N -0.757 119.765 120.570 -0.080 0.000 2.785 99 I HA 0.903 5.074 4.170 0.000 0.000 0.302 99 I C -0.230 175.861 176.117 -0.043 0.000 1.069 99 I CA -0.724 60.538 61.300 -0.063 0.000 1.045 99 I CB 2.491 40.475 38.000 -0.027 0.000 1.236 99 I HN 0.672 nan 8.210 nan 0.000 0.429 100 S N 4.487 120.164 115.700 -0.038 0.000 2.568 100 S HA 0.850 5.320 4.470 0.000 0.000 0.293 100 S C -0.773 173.819 174.600 -0.013 0.000 1.089 100 S CA -0.885 57.300 58.200 -0.024 0.000 0.945 100 S CB 2.169 65.352 63.200 -0.028 0.000 1.077 100 S HN 0.746 nan 8.310 nan 0.000 0.485 101 M N 1.490 121.087 119.600 -0.006 0.000 2.572 101 M HA 0.589 5.069 4.480 0.000 0.000 0.299 101 M C -0.903 175.396 176.300 -0.003 0.000 1.205 101 M CA -0.376 54.924 55.300 0.001 0.000 0.876 101 M CB 2.759 35.364 32.600 0.008 0.000 1.728 101 M HN 0.814 nan 8.290 nan 0.000 0.458 102 K N 1.855 122.254 120.400 -0.002 0.000 2.501 102 K HA 0.504 4.825 4.320 0.000 0.000 0.252 102 K C -1.204 175.395 176.600 -0.001 0.000 0.934 102 K CA -0.518 55.767 56.287 -0.003 0.000 0.797 102 K CB 1.278 33.775 32.500 -0.006 0.000 1.270 102 K HN 0.905 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667