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 1s4k_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXXNALELQA LRRIFDXTIE ECTIYITQDN NSATWQRWEA GDIPISPEII DATA SEQUENCE ARLKEXKARR QRRINAIVDK INNRIGNNTX RYFPDLSSFQ SIYTEGDFIE DATA SEQUENCE WKIYQSVAAE LFAHDLERLC 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.562 177.584 -0.036 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 4 A N -0.142 122.645 122.820 -0.055 0.000 1.933 4 A HA 0.035 4.357 4.320 0.004 0.000 0.218 4 A C 1.796 179.376 177.584 -0.006 0.000 1.175 4 A CA 1.478 53.495 52.037 -0.033 0.000 0.628 4 A CB -1.080 17.918 19.000 -0.002 0.000 0.814 4 A HN 0.543 nan 8.150 nan 0.000 0.444 5 L N -0.727 120.495 121.223 -0.002 0.000 2.056 5 L HA -0.192 4.150 4.340 0.004 0.000 0.207 5 L C 2.522 179.401 176.870 0.015 0.000 1.078 5 L CA 1.612 56.459 54.840 0.013 0.000 0.749 5 L CB -0.680 41.383 42.059 0.007 0.000 0.901 5 L HN 0.479 nan 8.230 nan 0.000 0.433 6 E N 0.010 120.209 120.200 -0.001 0.000 2.150 6 E HA -0.229 4.123 4.350 0.004 0.000 0.193 6 E C 2.081 178.696 176.600 0.025 0.000 0.985 6 E CA 0.784 57.186 56.400 0.003 0.000 0.814 6 E CB -0.086 29.605 29.700 -0.015 0.000 0.752 6 E HN 0.261 nan 8.360 nan 0.000 0.466 7 L N 1.413 122.642 121.223 0.010 0.000 2.027 7 L HA -0.209 4.134 4.340 0.004 0.000 0.206 7 L C 2.156 179.118 176.870 0.154 0.000 1.074 7 L CA 1.820 56.685 54.840 0.041 0.000 0.745 7 L CB -0.332 41.676 42.059 -0.085 0.000 0.898 7 L HN 0.024 nan 8.230 nan 0.000 0.433 8 Q N -0.602 119.275 119.800 0.128 0.000 2.096 8 Q HA -0.222 4.121 4.340 0.004 0.000 0.204 8 Q C 2.239 178.315 176.000 0.126 0.000 0.982 8 Q CA 1.774 57.673 55.803 0.159 0.000 0.850 8 Q CB -0.447 28.358 28.738 0.111 0.000 0.901 8 Q HN 0.700 nan 8.270 nan 0.000 0.422 9 A N 0.868 123.736 122.820 0.079 0.000 1.902 9 A HA -0.162 4.161 4.320 0.004 0.000 0.217 9 A C 2.071 179.678 177.584 0.039 0.000 1.181 9 A CA 1.103 53.165 52.037 0.042 0.000 0.623 9 A CB -0.673 18.337 19.000 0.015 0.000 0.818 9 A HN 0.295 nan 8.150 nan 0.000 0.443 10 L N -1.334 119.941 121.223 0.087 0.000 2.083 10 L HA -0.171 4.171 4.340 0.004 0.000 0.209 10 L C 2.807 179.804 176.870 0.211 0.000 1.083 10 L CA 1.647 56.561 54.840 0.124 0.000 0.752 10 L CB -0.400 41.801 42.059 0.237 0.000 0.899 10 L HN 0.446 nan 8.230 nan 0.000 0.433 11 R N 0.104 120.759 120.500 0.259 0.000 2.081 11 R HA -0.153 4.189 4.340 0.004 0.000 0.235 11 R C 2.466 178.855 176.300 0.150 0.000 1.131 11 R CA 1.397 57.654 56.100 0.261 0.000 0.960 11 R CB -0.003 30.471 30.300 0.292 0.000 0.856 11 R HN 0.292 nan 8.270 nan 0.000 0.436 12 R N -0.117 120.435 120.500 0.088 0.000 2.090 12 R HA -0.036 4.307 4.340 0.004 0.000 0.228 12 R C 2.235 178.511 176.300 -0.041 0.000 1.110 12 R CA 0.802 56.920 56.100 0.031 0.000 0.973 12 R CB -0.246 30.069 30.300 0.025 0.000 0.869 12 R HN 0.232 nan 8.270 nan 0.000 0.440 13 I N 0.433 120.929 120.570 -0.123 0.000 2.264 13 I HA -0.233 3.940 4.170 0.004 0.000 0.248 13 I C 1.399 177.271 176.117 -0.407 0.000 1.111 13 I CA 1.636 62.747 61.300 -0.315 0.000 1.382 13 I CB -0.392 37.304 38.000 -0.505 0.000 1.060 13 I HN 0.053 nan 8.210 nan 0.000 0.418 14 F N 0.493 120.414 119.950 -0.048 0.000 2.693 14 F HA 0.143 4.672 4.527 0.004 0.000 0.303 14 F C 1.017 176.721 175.800 -0.160 0.000 1.097 14 F CA -0.653 57.278 58.000 -0.115 0.000 1.330 14 F CB -0.694 38.256 39.000 -0.083 0.000 1.067 14 F HN 0.087 nan 8.300 nan 0.000 0.565 18 I N 0.739 121.219 120.570 -0.150 0.000 2.208 18 I HA -0.184 3.989 4.170 0.004 0.000 0.245 18 I C 2.508 178.400 176.117 -0.376 0.000 1.097 18 I CA 1.689 62.768 61.300 -0.369 0.000 1.363 18 I CB -0.350 37.545 38.000 -0.174 0.000 1.051 18 I HN 0.736 nan 8.210 nan 0.000 0.413 19 E N 0.973 121.055 120.200 -0.195 0.000 2.058 19 E HA -0.241 4.112 4.350 0.004 0.000 0.194 19 E C 2.026 178.506 176.600 -0.200 0.000 0.997 19 E CA 1.344 57.642 56.400 -0.170 0.000 0.801 19 E CB -0.246 29.395 29.700 -0.098 0.000 0.746 19 E HN 0.491 nan 8.360 nan 0.000 0.450 20 E N -0.486 119.629 120.200 -0.141 0.000 2.153 20 E HA -0.155 4.198 4.350 0.004 0.000 0.194 20 E C 2.020 178.548 176.600 -0.120 0.000 0.988 20 E CA 1.028 57.377 56.400 -0.086 0.000 0.811 20 E CB -0.160 29.601 29.700 0.102 0.000 0.746 20 E HN 0.276 nan 8.360 nan 0.000 0.466 21 C N 0.579 119.690 119.300 -0.314 0.000 2.440 21 C HA -0.096 4.366 4.460 0.004 0.000 0.278 21 C C 3.072 177.822 174.990 -0.401 0.000 1.295 21 C CA 1.517 60.226 59.018 -0.515 0.000 1.738 21 C CB -1.078 25.817 27.740 -1.409 0.000 1.987 21 C HN 0.619 nan 8.230 nan 0.000 0.492 22 T N -1.121 113.207 114.554 -0.377 0.000 2.995 22 T HA 0.060 4.412 4.350 0.004 0.000 0.269 22 T C 1.507 176.095 174.700 -0.185 0.000 1.091 22 T CA 1.078 63.066 62.100 -0.187 0.000 1.128 22 T CB -0.358 68.416 68.868 -0.158 0.000 0.891 22 T HN 0.506 nan 8.240 nan 0.000 0.492 23 I N -1.001 119.392 120.570 -0.295 0.000 2.339 23 I HA 0.064 4.237 4.170 0.004 0.000 0.245 23 I C 1.907 177.703 176.117 -0.535 0.000 1.096 23 I CA 0.979 61.988 61.300 -0.484 0.000 1.408 23 I CB -0.060 37.474 38.000 -0.776 0.000 1.092 23 I HN 0.153 nan 8.210 nan 0.000 0.423 24 Y N -0.194 120.002 120.300 -0.173 0.000 2.509 24 Y HA 0.210 4.763 4.550 0.005 0.000 0.270 24 Y C 2.056 177.946 175.900 -0.015 0.000 1.103 24 Y CA 0.423 58.463 58.100 -0.099 0.000 1.278 24 Y CB 0.069 38.462 38.460 -0.112 0.000 1.087 24 Y HN 0.018 nan 8.280 nan 0.000 0.542 25 I N -1.069 119.577 120.570 0.127 0.000 2.900 25 I HA -0.103 4.069 4.170 0.004 0.000 0.251 25 I C 2.186 178.421 176.117 0.197 0.000 1.102 25 I CA 1.448 62.853 61.300 0.174 0.000 1.457 25 I CB -0.353 37.792 38.000 0.241 0.000 1.285 25 I HN 0.102 nan 8.210 nan 0.000 0.459 26 T N -2.144 112.541 114.554 0.220 0.000 3.067 26 T HA 0.020 4.373 4.350 0.004 0.000 0.257 26 T C 0.855 175.617 174.700 0.103 0.000 1.105 26 T CA -0.002 62.236 62.100 0.229 0.000 1.104 26 T CB -0.133 68.926 68.868 0.318 0.000 0.925 26 T HN 0.364 nan 8.240 nan 0.000 0.498 27 Q N 1.507 121.324 119.800 0.028 0.000 2.453 27 Q HA -0.179 4.163 4.340 0.004 0.000 0.294 27 Q C -0.437 175.542 176.000 -0.035 0.000 1.295 27 Q CA 0.852 56.634 55.803 -0.035 0.000 0.853 27 Q CB -1.547 27.187 28.738 -0.007 0.000 1.193 27 Q HN 0.933 nan 8.270 nan 0.000 0.461 28 D N -2.631 117.747 120.400 -0.037 0.000 2.497 28 D HA 0.063 4.706 4.640 0.004 0.000 0.256 28 D C 0.174 176.439 176.300 -0.058 0.000 1.273 28 D CA -0.162 53.816 54.000 -0.035 0.000 0.812 28 D CB 0.032 40.831 40.800 -0.003 0.000 1.190 28 D HN 0.204 nan 8.370 nan 0.000 0.524 29 N N 0.650 119.298 118.700 -0.086 0.000 2.713 29 N HA -0.200 4.543 4.740 0.004 0.000 0.251 29 N C -0.469 174.995 175.510 -0.077 0.000 1.117 29 N CA 0.689 53.679 53.050 -0.100 0.000 0.770 29 N CB -1.483 36.946 38.487 -0.097 0.000 1.137 29 N HN 0.360 nan 8.380 nan 0.000 0.566 30 N N 1.072 119.736 118.700 -0.060 0.000 2.807 30 N HA 0.197 4.940 4.740 0.004 0.000 0.259 30 N C 0.575 176.048 175.510 -0.061 0.000 1.149 30 N CA 0.095 53.106 53.050 -0.065 0.000 1.042 30 N CB 0.288 38.729 38.487 -0.076 0.000 1.367 30 N HN 0.063 nan 8.380 nan 0.000 0.516 31 S N 1.224 116.892 115.700 -0.053 0.000 2.428 31 S HA -0.077 4.396 4.470 0.004 0.000 0.230 31 S C 1.936 176.530 174.600 -0.010 0.000 1.014 31 S CA 0.909 59.095 58.200 -0.023 0.000 0.957 31 S CB 0.100 63.276 63.200 -0.040 0.000 0.784 31 S HN 0.698 nan 8.310 nan 0.000 0.499 32 A N 1.553 124.342 122.820 -0.051 0.000 1.883 32 A HA -0.134 4.189 4.320 0.004 0.000 0.217 32 A C 2.335 179.840 177.584 -0.132 0.000 1.186 32 A CA 2.140 54.138 52.037 -0.065 0.000 0.624 32 A CB -1.393 17.568 19.000 -0.065 0.000 0.822 32 A HN 0.456 nan 8.150 nan 0.000 0.444 33 T N -1.457 112.959 114.554 -0.230 0.000 2.746 33 T HA -0.164 4.188 4.350 0.004 0.000 0.267 33 T C 1.614 175.855 174.700 -0.764 0.000 1.039 33 T CA 1.134 62.935 62.100 -0.499 0.000 1.142 33 T CB -0.308 68.208 68.868 -0.586 0.000 0.866 33 T HN 0.671 nan 8.240 nan 0.000 0.444 34 W N 2.092 123.006 121.300 -0.643 0.000 2.363 34 W HA -0.113 4.550 4.660 0.004 0.000 0.296 34 W C 1.907 178.349 176.519 -0.127 0.000 1.212 34 W CA 1.174 58.283 57.345 -0.393 0.000 1.260 34 W CB -0.370 29.009 29.460 -0.135 0.000 1.131 34 W HN 0.405 nan 8.180 nan 0.000 0.530 35 Q N -0.176 119.706 119.800 0.137 0.000 2.119 35 Q HA -0.174 4.169 4.340 0.004 0.000 0.201 35 Q C 2.291 178.310 176.000 0.030 0.000 0.972 35 Q CA 1.394 57.273 55.803 0.126 0.000 0.847 35 Q CB -0.286 28.505 28.738 0.089 0.000 0.903 35 Q HN 0.264 nan 8.270 nan 0.000 0.433 36 R N -0.405 120.056 120.500 -0.067 0.000 2.096 36 R HA -0.146 4.196 4.340 0.004 0.000 0.235 36 R C 1.896 178.234 176.300 0.063 0.000 1.127 36 R CA 1.262 57.339 56.100 -0.038 0.000 0.968 36 R CB -0.080 30.160 30.300 -0.101 0.000 0.861 36 R HN 0.354 nan 8.270 nan 0.000 0.440 37 W N 1.284 122.511 121.300 -0.122 0.000 2.379 37 W HA -0.084 4.579 4.660 0.005 0.000 0.307 37 W C 1.790 178.200 176.519 -0.183 0.000 1.200 37 W CA 0.663 57.884 57.345 -0.207 0.000 1.297 37 W CB -0.738 28.477 29.460 -0.408 0.000 1.140 37 W HN 0.185 nan 8.180 nan 0.000 0.507 38 E N -0.385 119.859 120.200 0.074 0.000 2.274 38 E HA -0.042 4.311 4.350 0.004 0.000 0.194 38 E C 2.073 178.714 176.600 0.067 0.000 0.996 38 E CA 0.943 57.383 56.400 0.065 0.000 0.840 38 E CB -0.158 29.623 29.700 0.136 0.000 0.772 38 E HN 0.107 nan 8.360 nan 0.000 0.491 39 A N 0.257 123.117 122.820 0.067 0.000 2.178 39 A HA 0.240 4.562 4.320 0.004 0.000 0.211 39 A C 1.780 179.391 177.584 0.044 0.000 1.157 39 A CA 0.785 52.853 52.037 0.052 0.000 0.780 39 A CB -0.125 18.902 19.000 0.045 0.000 0.828 39 A HN 0.301 nan 8.150 nan 0.000 0.476 40 G N -0.186 108.646 108.800 0.053 0.000 2.143 40 G HA2 -0.289 3.673 3.960 0.004 0.000 0.248 40 G HA3 -0.289 3.673 3.960 0.004 0.000 0.248 40 G C 0.431 175.358 174.900 0.045 0.000 0.991 40 G CA 0.671 45.795 45.100 0.041 0.000 0.689 40 G HN 0.430 nan 8.290 nan 0.000 0.522 41 D N -0.070 120.364 120.400 0.056 0.000 2.178 41 D HA 0.061 4.703 4.640 0.004 0.000 0.202 41 D C 1.677 178.014 176.300 0.061 0.000 0.974 41 D CA 1.675 55.703 54.000 0.047 0.000 0.841 41 D CB 0.161 40.983 40.800 0.037 0.000 0.953 41 D HN 0.915 nan 8.370 nan 0.000 0.478 42 I N -3.306 117.327 120.570 0.106 0.000 2.913 42 I HA 0.421 4.593 4.170 0.004 0.000 0.302 42 I C -2.873 173.327 176.117 0.139 0.000 1.246 42 I CA -2.428 58.946 61.300 0.124 0.000 1.010 42 I CB 2.708 40.804 38.000 0.160 0.000 1.259 42 I HN -0.360 nan 8.210 nan 0.000 0.434 43 P HA 0.262 nan 4.420 nan 0.000 0.269 43 P C -0.319 176.814 177.300 -0.279 0.000 1.215 43 P CA 0.069 63.118 63.100 -0.085 0.000 0.780 43 P CB 1.028 32.683 31.700 -0.075 0.000 0.898 44 I N 0.851 121.068 120.570 -0.589 0.000 2.634 44 I HA -0.017 4.155 4.170 0.004 0.000 0.284 44 I C 1.474 177.106 176.117 -0.809 0.000 1.124 44 I CA -0.028 60.510 61.300 -1.270 0.000 1.417 44 I CB 0.283 37.674 38.000 -1.016 0.000 1.396 44 I HN 0.375 nan 8.210 nan 0.000 0.571 45 S N 6.810 121.970 115.700 -0.901 0.000 2.544 45 S HA 0.093 4.566 4.470 0.004 0.000 0.290 45 S C -1.452 172.976 174.600 -0.287 0.000 1.276 45 S CA -0.994 57.017 58.200 -0.315 0.000 1.075 45 S CB 0.746 63.915 63.200 -0.052 0.000 0.849 45 S HN 0.365 nan 8.310 nan 0.000 0.494 46 P HA -0.103 nan 4.420 nan 0.000 0.216 46 P C 1.223 178.468 177.300 -0.092 0.000 1.150 46 P CA 1.031 64.058 63.100 -0.123 0.000 0.843 46 P CB 0.152 31.807 31.700 -0.074 0.000 0.787 47 E N -0.768 119.397 120.200 -0.059 0.000 2.110 47 E HA -0.150 4.202 4.350 0.004 0.000 0.193 47 E C 1.807 178.394 176.600 -0.021 0.000 0.988 47 E CA 1.031 57.419 56.400 -0.020 0.000 0.804 47 E CB -0.630 29.080 29.700 0.018 0.000 0.745 47 E HN 0.037 nan 8.360 nan 0.000 0.458 48 I N 0.529 121.061 120.570 -0.062 0.000 2.353 48 I HA -0.166 4.006 4.170 0.004 0.000 0.248 48 I C 2.201 178.265 176.117 -0.088 0.000 1.119 48 I CA 0.921 62.192 61.300 -0.049 0.000 1.417 48 I CB -0.850 37.077 38.000 -0.122 0.000 1.078 48 I HN 0.230 nan 8.210 nan 0.000 0.421 49 I N 1.169 121.640 120.570 -0.166 0.000 2.163 49 I HA -0.302 3.870 4.170 0.004 0.000 0.243 49 I C 2.762 178.846 176.117 -0.055 0.000 1.085 49 I CA 1.465 62.685 61.300 -0.133 0.000 1.347 49 I CB -0.435 37.472 38.000 -0.155 0.000 1.044 49 I HN 0.128 nan 8.210 nan 0.000 0.408 50 A N 0.754 123.549 122.820 -0.043 0.000 1.908 50 A HA -0.206 4.117 4.320 0.004 0.000 0.218 50 A C 2.421 180.009 177.584 0.007 0.000 1.181 50 A CA 1.410 53.438 52.037 -0.014 0.000 0.627 50 A CB -0.523 18.470 19.000 -0.011 0.000 0.818 50 A HN 0.278 nan 8.150 nan 0.000 0.445 51 R N -0.555 119.956 120.500 0.018 0.000 2.083 51 R HA -0.095 4.247 4.340 0.004 0.000 0.237 51 R C 2.130 178.455 176.300 0.043 0.000 1.137 51 R CA 1.519 57.642 56.100 0.038 0.000 0.951 51 R CB -0.817 29.524 30.300 0.069 0.000 0.851 51 R HN 0.581 nan 8.270 nan 0.000 0.434 52 L N 0.773 122.030 121.223 0.057 0.000 2.046 52 L HA -0.169 4.174 4.340 0.004 0.000 0.208 52 L C 2.470 179.391 176.870 0.085 0.000 1.077 52 L CA 1.419 56.313 54.840 0.089 0.000 0.747 52 L CB -0.364 41.756 42.059 0.101 0.000 0.896 52 L HN 0.137 nan 8.230 nan 0.000 0.432 53 K N -0.321 120.108 120.400 0.048 0.000 2.148 53 K HA -0.138 4.184 4.320 0.004 0.000 0.204 53 K C 1.081 177.709 176.600 0.048 0.000 1.050 53 K CA 0.562 56.876 56.287 0.045 0.000 0.942 53 K CB -0.029 32.481 32.500 0.017 0.000 0.724 53 K HN 0.122 nan 8.250 nan 0.000 0.446 57 A N 1.912 124.781 122.820 0.081 0.000 1.902 57 A HA -0.129 4.194 4.320 0.004 0.000 0.217 57 A C 1.955 179.570 177.584 0.051 0.000 1.181 57 A CA 1.577 53.645 52.037 0.051 0.000 0.623 57 A CB -0.396 18.626 19.000 0.036 0.000 0.818 57 A HN 0.212 nan 8.150 nan 0.000 0.443 58 R N -1.009 119.523 120.500 0.054 0.000 2.081 58 R HA -0.114 4.228 4.340 0.004 0.000 0.235 58 R C 2.536 178.873 176.300 0.060 0.000 1.131 58 R CA 1.529 57.656 56.100 0.045 0.000 0.960 58 R CB -0.320 29.995 30.300 0.024 0.000 0.856 58 R HN 0.584 nan 8.270 nan 0.000 0.436 59 R N 0.707 121.271 120.500 0.107 0.000 2.073 59 R HA -0.224 4.119 4.340 0.004 0.000 0.234 59 R C 2.255 178.580 176.300 0.041 0.000 1.134 59 R CA 1.898 58.066 56.100 0.112 0.000 0.952 59 R CB -0.077 30.345 30.300 0.202 0.000 0.850 59 R HN 0.075 nan 8.270 nan 0.000 0.433 60 Q N 0.617 120.438 119.800 0.035 0.000 2.084 60 Q HA -0.113 4.229 4.340 0.004 0.000 0.202 60 Q C 2.008 178.012 176.000 0.006 0.000 0.978 60 Q CA 1.774 57.581 55.803 0.007 0.000 0.844 60 Q CB -0.039 28.704 28.738 0.009 0.000 0.898 60 Q HN 0.293 nan 8.270 nan 0.000 0.426 61 R N -0.590 119.921 120.500 0.018 0.000 2.096 61 R HA -0.120 4.223 4.340 0.004 0.000 0.235 61 R C 2.397 178.707 176.300 0.017 0.000 1.127 61 R CA 1.470 57.581 56.100 0.018 0.000 0.968 61 R CB -0.229 30.085 30.300 0.024 0.000 0.861 61 R HN 0.163 nan 8.270 nan 0.000 0.440 62 R N 1.063 121.575 120.500 0.020 0.000 2.073 62 R HA -0.067 4.276 4.340 0.004 0.000 0.234 62 R C 2.123 178.422 176.300 -0.002 0.000 1.134 62 R CA 1.327 57.439 56.100 0.019 0.000 0.952 62 R CB -0.271 30.041 30.300 0.021 0.000 0.850 62 R HN 0.151 nan 8.270 nan 0.000 0.433 63 I N 0.962 121.518 120.570 -0.022 0.000 2.226 63 I HA -0.298 3.874 4.170 0.004 0.000 0.245 63 I C 1.581 177.679 176.117 -0.033 0.000 1.100 63 I CA 1.178 62.449 61.300 -0.047 0.000 1.374 63 I CB -0.410 37.546 38.000 -0.073 0.000 1.057 63 I HN 0.287 nan 8.210 nan 0.000 0.413 64 N N 1.254 119.943 118.700 -0.018 0.000 2.084 64 N HA -0.153 4.590 4.740 0.004 0.000 0.190 64 N C 1.899 177.409 175.510 0.001 0.000 1.030 64 N CA 1.689 54.733 53.050 -0.010 0.000 0.849 64 N CB -0.497 37.988 38.487 -0.002 0.000 1.012 64 N HN 0.353 nan 8.380 nan 0.000 0.423 65 A N 1.233 124.059 122.820 0.010 0.000 1.883 65 A HA -0.084 4.239 4.320 0.004 0.000 0.217 65 A C 2.346 179.944 177.584 0.023 0.000 1.186 65 A CA 1.052 53.102 52.037 0.022 0.000 0.624 65 A CB -0.682 18.338 19.000 0.034 0.000 0.822 65 A HN 0.232 nan 8.150 nan 0.000 0.444 66 I N -0.577 120.004 120.570 0.019 0.000 2.252 66 I HA -0.180 3.993 4.170 0.004 0.000 0.245 66 I C 2.307 178.430 176.117 0.011 0.000 1.102 66 I CA 0.994 62.307 61.300 0.021 0.000 1.385 66 I CB -0.355 37.652 38.000 0.011 0.000 1.064 66 I HN 0.138 nan 8.210 nan 0.000 0.414 67 V N 1.056 120.968 119.914 -0.005 0.000 2.407 67 V HA -0.321 3.802 4.120 0.004 0.000 0.248 67 V C 2.198 178.294 176.094 0.003 0.000 1.055 67 V CA 2.326 64.621 62.300 -0.008 0.000 1.049 67 V CB -0.716 31.093 31.823 -0.023 0.000 0.662 67 V HN 0.492 nan 8.190 nan 0.000 0.455 68 D N 0.011 120.415 120.400 0.006 0.000 2.144 68 D HA -0.185 4.457 4.640 0.004 0.000 0.199 68 D C 2.135 178.444 176.300 0.015 0.000 0.984 68 D CA 1.160 55.166 54.000 0.010 0.000 0.834 68 D CB 0.009 40.816 40.800 0.013 0.000 0.955 68 D HN 0.198 nan 8.370 nan 0.000 0.465 69 K N -0.052 120.360 120.400 0.020 0.000 2.228 69 K HA 0.053 4.376 4.320 0.004 0.000 0.202 69 K C 2.231 178.845 176.600 0.023 0.000 1.051 69 K CA 0.293 56.595 56.287 0.025 0.000 0.960 69 K CB -0.106 32.415 32.500 0.034 0.000 0.743 69 K HN 0.381 nan 8.250 nan 0.000 0.458 70 I N 1.257 121.839 120.570 0.020 0.000 2.133 70 I HA -0.267 3.905 4.170 0.004 0.000 0.238 70 I C 1.021 177.148 176.117 0.016 0.000 1.074 70 I CA 1.290 62.602 61.300 0.019 0.000 1.342 70 I CB -0.369 37.641 38.000 0.016 0.000 1.053 70 I HN 0.095 nan 8.210 nan 0.000 0.404 71 N N 0.845 119.553 118.700 0.012 0.000 2.521 71 N HA -0.053 4.689 4.740 0.004 0.000 0.188 71 N C 0.966 176.483 175.510 0.011 0.000 1.146 71 N CA 0.495 53.551 53.050 0.011 0.000 0.893 71 N CB -0.265 38.227 38.487 0.008 0.000 0.975 71 N HN 0.382 nan 8.380 nan 0.000 0.451 72 N N -0.641 118.066 118.700 0.013 0.000 2.254 72 N HA 0.123 4.866 4.740 0.004 0.000 0.190 72 N C 0.328 175.847 175.510 0.014 0.000 1.107 72 N CA 0.037 53.094 53.050 0.013 0.000 0.869 72 N CB 0.590 39.085 38.487 0.014 0.000 0.983 72 N HN 0.013 nan 8.380 nan 0.000 0.487 73 R N 0.280 120.789 120.500 0.015 0.000 2.947 73 R HA 0.618 4.961 4.340 0.004 0.000 0.253 73 R C -1.775 174.534 176.300 0.015 0.000 1.208 73 R CA -0.595 55.514 56.100 0.016 0.000 1.012 73 R CB 1.661 31.973 30.300 0.019 0.000 1.267 73 R HN -0.079 nan 8.270 nan 0.000 0.473 74 I N 0.212 120.791 120.570 0.015 0.000 2.802 74 I HA 0.776 4.949 4.170 0.004 0.000 0.298 74 I C -0.996 175.130 176.117 0.016 0.000 1.176 74 I CA 0.071 61.379 61.300 0.014 0.000 1.025 74 I CB 2.208 40.215 38.000 0.012 0.000 1.243 74 I HN 0.765 nan 8.210 nan 0.000 0.424 75 G N 4.458 113.269 108.800 0.017 0.000 2.353 75 G HA2 -0.087 3.875 3.960 0.004 0.000 0.424 75 G HA3 -0.087 3.875 3.960 0.004 0.000 0.424 75 G C -1.648 173.265 174.900 0.022 0.000 1.320 75 G CA -0.980 44.131 45.100 0.018 0.000 0.995 75 G HN 0.626 nan 8.290 nan 0.000 0.580 76 N N 2.011 120.725 118.700 0.023 0.000 2.406 76 N HA 0.086 4.829 4.740 0.004 0.000 0.274 76 N C -0.430 175.100 175.510 0.034 0.000 1.249 76 N CA 0.130 53.197 53.050 0.028 0.000 0.951 76 N CB 0.136 38.638 38.487 0.025 0.000 1.241 76 N HN 0.445 nan 8.380 nan 0.000 0.485 77 N N 1.899 120.622 118.700 0.039 0.000 2.414 77 N HA 0.268 5.010 4.740 0.004 0.000 0.256 77 N C -0.021 175.523 175.510 0.056 0.000 1.029 77 N CA 0.185 53.263 53.050 0.047 0.000 0.948 77 N CB 1.339 39.853 38.487 0.045 0.000 1.102 77 N HN 0.340 nan 8.380 nan 0.000 0.496 81 Y N 1.956 122.004 120.300 -0.419 0.000 2.338 81 Y HA 0.566 5.118 4.550 0.004 0.000 0.333 81 Y C -1.200 174.551 175.900 -0.248 0.000 0.968 81 Y CA -0.933 57.061 58.100 -0.177 0.000 1.123 81 Y CB 1.056 39.453 38.460 -0.105 0.000 1.165 81 Y HN 0.496 nan 8.280 nan 0.000 0.452 82 F N 8.565 128.506 119.950 -0.015 0.000 2.308 82 F HA 0.394 4.923 4.527 0.004 0.000 0.370 82 F C -1.826 174.047 175.800 0.122 0.000 1.100 82 F CA -2.196 55.878 58.000 0.122 0.000 1.108 82 F CB 1.245 40.418 39.000 0.288 0.000 1.293 82 F HN 0.467 nan 8.300 nan 0.000 0.478 83 P HA -0.121 nan 4.420 nan 0.000 0.219 83 P C -0.560 176.968 177.300 0.379 0.000 1.146 83 P CA 1.414 64.674 63.100 0.267 0.000 0.808 83 P CB 0.078 31.914 31.700 0.227 0.000 0.779 84 D N -3.374 117.152 120.400 0.211 0.000 2.552 84 D HA 0.117 4.759 4.640 0.004 0.000 0.239 84 D C 0.568 176.356 176.300 -0.853 0.000 1.139 84 D CA -0.892 53.017 54.000 -0.152 0.000 0.914 84 D CB 0.133 40.884 40.800 -0.082 0.000 1.461 84 D HN -0.282 nan 8.370 nan 0.000 0.462 85 L N 1.257 121.631 121.223 -1.416 0.000 2.046 85 L HA -0.129 4.214 4.340 0.004 0.000 0.208 85 L C 2.048 178.565 176.870 -0.589 0.000 1.077 85 L CA 2.698 56.712 54.840 -1.377 0.000 0.747 85 L CB -1.104 40.451 42.059 -0.841 0.000 0.896 85 L HN 0.645 nan 8.230 nan 0.000 0.432 86 S N -1.236 114.249 115.700 -0.358 0.000 2.370 86 S HA -0.224 4.248 4.470 0.004 0.000 0.226 86 S C 2.120 176.615 174.600 -0.175 0.000 1.033 86 S CA 1.440 59.519 58.200 -0.202 0.000 1.011 86 S CB -1.309 61.818 63.200 -0.123 0.000 0.852 86 S HN 0.685 nan 8.310 nan 0.000 0.457 87 S N 1.314 116.938 115.700 -0.125 0.000 2.383 87 S HA -0.076 4.396 4.470 0.004 0.000 0.227 87 S C 1.617 176.118 174.600 -0.165 0.000 1.026 87 S CA 0.905 59.115 58.200 0.017 0.000 0.981 87 S CB -1.045 62.291 63.200 0.226 0.000 0.818 87 S HN 0.529 nan 8.310 nan 0.000 0.472 88 F N 2.601 122.153 119.950 -0.663 0.000 2.134 88 F HA 0.028 4.557 4.527 0.004 0.000 0.299 88 F C 2.467 177.827 175.800 -0.733 0.000 1.097 88 F CA 1.611 58.833 58.000 -1.297 0.000 1.264 88 F CB -0.568 37.848 39.000 -0.974 0.000 1.001 88 F HN 0.213 nan 8.300 nan 0.000 0.479 89 Q N -0.286 119.245 119.800 -0.449 0.000 2.488 89 Q HA -0.089 4.253 4.340 0.004 0.000 0.211 89 Q C 2.227 178.031 176.000 -0.326 0.000 0.967 89 Q CA 1.012 56.590 55.803 -0.375 0.000 0.926 89 Q CB -0.240 28.382 28.738 -0.193 0.000 0.992 89 Q HN 0.548 nan 8.270 nan 0.000 0.506 90 S N -0.349 115.171 115.700 -0.300 0.000 2.453 90 S HA -0.033 4.440 4.470 0.004 0.000 0.231 90 S C 1.679 176.126 174.600 -0.254 0.000 1.005 90 S CA 0.480 58.560 58.200 -0.201 0.000 0.949 90 S CB 0.129 63.268 63.200 -0.102 0.000 0.774 90 S HN 0.197 nan 8.310 nan 0.000 0.510 91 I N -0.649 119.672 120.570 -0.416 0.000 3.194 91 I HA 0.249 4.422 4.170 0.004 0.000 0.271 91 I C -0.009 175.648 176.117 -0.766 0.000 1.150 91 I CA 0.336 61.312 61.300 -0.540 0.000 1.440 91 I CB -0.912 36.755 38.000 -0.555 0.000 1.276 91 I HN 0.227 nan 8.210 nan 0.000 0.457 92 Y N 2.415 122.287 120.300 -0.714 0.000 2.907 92 Y HA 0.140 4.692 4.550 0.003 0.000 0.332 92 Y C 1.868 177.463 175.900 -0.507 0.000 1.211 92 Y CA -0.416 57.283 58.100 -0.668 0.000 1.387 92 Y CB 0.036 37.828 38.460 -1.114 0.000 1.396 92 Y HN 0.117 nan 8.280 nan 0.000 0.519 93 T N -3.025 111.380 114.554 -0.247 0.000 2.946 93 T HA -0.166 4.186 4.350 0.004 0.000 0.271 93 T C 1.099 175.741 174.700 -0.097 0.000 1.104 93 T CA 1.453 63.454 62.100 -0.166 0.000 1.114 93 T CB 0.113 68.902 68.868 -0.132 0.000 0.867 93 T HN 0.355 nan 8.240 nan 0.000 0.513 94 E N 0.957 121.117 120.200 -0.066 0.000 2.498 94 E HA 0.287 4.639 4.350 0.004 0.000 0.203 94 E C 1.064 177.680 176.600 0.026 0.000 1.013 94 E CA -0.085 56.307 56.400 -0.014 0.000 0.927 94 E CB 0.423 30.123 29.700 0.000 0.000 1.012 94 E HN 0.650 nan 8.360 nan 0.000 0.482 95 G N 2.070 110.885 108.800 0.026 0.000 2.483 95 G HA2 0.252 4.214 3.960 0.004 0.000 0.248 95 G HA3 0.252 4.214 3.960 0.004 0.000 0.248 95 G C -0.114 174.915 174.900 0.216 0.000 1.248 95 G CA -0.319 44.892 45.100 0.185 0.000 0.838 95 G HN 0.015 nan 8.290 nan 0.000 0.566 96 D N 0.222 120.736 120.400 0.190 0.000 2.569 96 D HA 0.289 4.932 4.640 0.004 0.000 0.266 96 D C 1.081 177.441 176.300 0.099 0.000 1.164 96 D CA -1.130 52.952 54.000 0.137 0.000 1.071 96 D CB 0.487 41.354 40.800 0.113 0.000 1.183 96 D HN 0.214 nan 8.370 nan 0.000 0.613 97 F N -0.036 119.834 119.950 -0.132 0.000 2.095 97 F HA -0.145 4.385 4.527 0.005 0.000 0.298 97 F C 1.890 177.538 175.800 -0.255 0.000 1.104 97 F CA 1.502 59.349 58.000 -0.255 0.000 1.232 97 F CB -0.023 38.439 39.000 -0.897 0.000 0.987 97 F HN 0.165 nan 8.300 nan 0.000 0.475 98 I N 0.607 121.119 120.570 -0.096 0.000 2.286 98 I HA -0.246 3.927 4.170 0.004 0.000 0.248 98 I C 2.229 178.193 176.117 -0.255 0.000 1.115 98 I CA 1.489 62.675 61.300 -0.189 0.000 1.392 98 I CB -1.423 36.528 38.000 -0.083 0.000 1.065 98 I HN 0.321 nan 8.210 nan 0.000 0.418 99 E N -0.400 119.711 120.200 -0.149 0.000 2.077 99 E HA -0.279 4.073 4.350 0.004 0.000 0.193 99 E C 2.029 178.429 176.600 -0.333 0.000 0.989 99 E CA 1.498 57.829 56.400 -0.116 0.000 0.800 99 E CB -0.328 29.408 29.700 0.060 0.000 0.746 99 E HN 0.562 nan 8.360 nan 0.000 0.452 100 W N 2.278 123.048 121.300 -0.883 0.000 2.355 100 W HA -0.163 4.499 4.660 0.004 0.000 0.309 100 W C 1.710 177.769 176.519 -0.766 0.000 1.206 100 W CA 1.193 57.657 57.345 -1.468 0.000 1.284 100 W CB -0.032 28.586 29.460 -1.402 0.000 1.145 100 W HN -0.205 nan 8.180 nan 0.000 0.502 101 K N 0.418 120.267 120.400 -0.919 0.000 2.097 101 K HA -0.113 4.209 4.320 0.004 0.000 0.205 101 K C 2.067 178.458 176.600 -0.349 0.000 1.050 101 K CA 1.808 57.585 56.287 -0.849 0.000 0.938 101 K CB -1.006 31.054 32.500 -0.733 0.000 0.718 101 K HN 0.361 nan 8.250 nan 0.000 0.442 102 I N -0.170 120.257 120.570 -0.238 0.000 2.202 102 I HA -0.304 3.868 4.170 0.004 0.000 0.242 102 I C 2.398 178.503 176.117 -0.019 0.000 1.091 102 I CA 1.139 62.444 61.300 0.008 0.000 1.368 102 I CB -0.360 37.619 38.000 -0.034 0.000 1.058 102 I HN 0.058 nan 8.210 nan 0.000 0.410 103 Y N 1.781 121.961 120.300 -0.199 0.000 2.128 103 Y HA -0.328 4.224 4.550 0.004 0.000 0.284 103 Y C 2.759 178.599 175.900 -0.099 0.000 1.154 103 Y CA 1.708 59.741 58.100 -0.111 0.000 1.149 103 Y CB -0.158 38.249 38.460 -0.087 0.000 0.976 103 Y HN 0.138 nan 8.280 nan 0.000 0.505 104 Q N -0.372 119.371 119.800 -0.096 0.000 2.084 104 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 104 Q C 2.611 178.529 176.000 -0.135 0.000 0.978 104 Q CA 1.607 57.298 55.803 -0.187 0.000 0.844 104 Q CB -0.790 27.645 28.738 -0.505 0.000 0.898 104 Q HN 0.480 nan 8.270 nan 0.000 0.426 105 S N -0.103 115.514 115.700 -0.138 0.000 2.368 105 S HA -0.104 4.369 4.470 0.004 0.000 0.225 105 S C 2.048 176.583 174.600 -0.108 0.000 1.030 105 S CA 1.135 59.270 58.200 -0.109 0.000 0.999 105 S CB -0.033 63.096 63.200 -0.118 0.000 0.844 105 S HN 0.182 nan 8.310 nan 0.000 0.459 106 V N 2.009 121.842 119.914 -0.135 0.000 2.307 106 V HA -0.100 4.023 4.120 0.004 0.000 0.245 106 V C 2.840 178.839 176.094 -0.157 0.000 1.045 106 V CA 1.716 63.923 62.300 -0.155 0.000 1.024 106 V CB -1.338 30.377 31.823 -0.179 0.000 0.651 106 V HN 0.596 nan 8.190 nan 0.000 0.449 107 A N 0.095 122.781 122.820 -0.225 0.000 1.883 107 A HA -0.162 4.160 4.320 0.004 0.000 0.217 107 A C 2.429 180.056 177.584 0.072 0.000 1.186 107 A CA 2.270 54.243 52.037 -0.107 0.000 0.624 107 A CB -0.856 18.092 19.000 -0.087 0.000 0.822 107 A HN 0.576 nan 8.150 nan 0.000 0.444 108 A N -0.495 122.395 122.820 0.117 0.000 1.902 108 A HA -0.191 4.132 4.320 0.004 0.000 0.217 108 A C 2.050 179.706 177.584 0.120 0.000 1.181 108 A CA 1.875 54.003 52.037 0.152 0.000 0.623 108 A CB -0.552 18.534 19.000 0.144 0.000 0.818 108 A HN 0.690 nan 8.150 nan 0.000 0.443 109 E N -0.124 120.096 120.200 0.033 0.000 2.077 109 E HA -0.150 4.203 4.350 0.004 0.000 0.193 109 E C 1.934 178.534 176.600 -0.000 0.000 0.989 109 E CA 1.057 57.462 56.400 0.008 0.000 0.800 109 E CB -0.221 29.416 29.700 -0.104 0.000 0.746 109 E HN 0.621 nan 8.360 nan 0.000 0.452 110 L N 0.158 121.361 121.223 -0.033 0.000 2.083 110 L HA -0.162 4.181 4.340 0.004 0.000 0.209 110 L C 2.482 179.402 176.870 0.083 0.000 1.083 110 L CA 1.019 55.847 54.840 -0.020 0.000 0.752 110 L CB -0.465 41.582 42.059 -0.020 0.000 0.899 110 L HN 0.255 nan 8.230 nan 0.000 0.433 111 F N 0.939 120.884 119.950 -0.010 0.000 2.186 111 F HA -0.117 4.412 4.527 0.004 0.000 0.299 111 F C 2.390 178.200 175.800 0.016 0.000 1.090 111 F CA 0.996 58.990 58.000 -0.011 0.000 1.307 111 F CB -0.287 38.680 39.000 -0.054 0.000 1.019 111 F HN -0.028 nan 8.300 nan 0.000 0.489 112 A N -0.891 121.879 122.820 -0.083 0.000 2.015 112 A HA -0.180 4.143 4.320 0.004 0.000 0.219 112 A C 1.837 179.348 177.584 -0.121 0.000 1.163 112 A CA 1.546 53.493 52.037 -0.150 0.000 0.646 112 A CB -1.213 17.811 19.000 0.039 0.000 0.806 112 A HN 0.662 nan 8.150 nan 0.000 0.448 113 H N -1.117 117.852 119.070 -0.169 0.000 2.526 113 H HA 0.035 4.594 4.556 0.004 0.000 0.274 113 H C -0.340 174.903 175.328 -0.141 0.000 0.999 113 H CA 0.206 56.176 56.048 -0.129 0.000 1.157 113 H CB 0.326 30.041 29.762 -0.077 0.000 1.407 113 H HN 0.396 nan 8.280 nan 0.000 0.568 114 D N 0.309 120.641 120.400 -0.114 0.000 2.981 114 D HA -0.181 4.462 4.640 0.004 0.000 0.223 114 D C 1.046 177.331 176.300 -0.024 0.000 1.151 114 D CA 0.376 54.302 54.000 -0.124 0.000 0.827 114 D CB -1.276 39.455 40.800 -0.115 0.000 1.101 114 D HN 0.452 nan 8.370 nan 0.000 0.426 115 L N -0.740 120.493 121.223 0.016 0.000 2.463 115 L HA 0.126 4.469 4.340 0.004 0.000 0.219 115 L C 0.860 177.759 176.870 0.049 0.000 1.088 115 L CA 0.642 55.500 54.840 0.030 0.000 0.849 115 L CB 0.221 42.293 42.059 0.021 0.000 1.012 115 L HN -0.070 nan 8.230 nan 0.000 0.468 116 E N 0.067 120.320 120.200 0.087 0.000 2.356 116 E HA 0.435 4.788 4.350 0.004 0.000 0.275 116 E C -0.962 175.770 176.600 0.220 0.000 0.904 116 E CA -0.747 55.725 56.400 0.120 0.000 0.757 116 E CB 2.729 32.491 29.700 0.102 0.000 1.232 116 E HN -0.111 nan 8.360 nan 0.000 0.442 117 R N 1.000 121.598 120.500 0.162 0.000 2.643 117 R HA 0.605 4.948 4.340 0.004 0.000 0.272 117 R C -0.128 176.199 176.300 0.044 0.000 0.995 117 R CA -0.764 55.433 56.100 0.162 0.000 1.032 117 R CB 0.742 31.100 30.300 0.097 0.000 1.126 117 R HN 0.440 nan 8.270 nan 0.000 0.505 118 L N 1.320 122.479 121.223 -0.106 0.000 2.334 118 L HA 0.596 4.939 4.340 0.004 0.000 0.276 118 L C 0.232 177.040 176.870 -0.103 0.000 1.014 118 L CA -0.866 53.892 54.840 -0.136 0.000 0.815 118 L CB 1.651 43.510 42.059 -0.332 0.000 1.268 118 L HN 0.761 nan 8.230 nan 0.000 0.428 119 C N 0.000 119.269 119.300 -0.052 0.000 2.653 119 C HA 0.000 4.463 4.460 0.004 0.000 0.325 119 C CA 0.000 58.992 59.018 -0.043 0.000 1.963 119 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 119 C HN 0.000 nan 8.230 nan 0.000 0.568