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 1xb9_1_D DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFX VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLV 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.579 174.600 -0.034 0.000 1.055 15 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 15 S CB 0.000 63.201 63.200 0.001 0.000 0.593 16 Q N 0.176 119.958 119.800 -0.031 0.000 2.204 16 Q HA 0.725 5.065 4.340 -0.000 0.000 0.254 16 Q C -1.207 174.663 176.000 -0.217 0.000 0.981 16 Q CA -0.581 55.129 55.803 -0.156 0.000 0.897 16 Q CB 1.307 29.988 28.738 -0.095 0.000 1.273 16 Q HN 0.679 nan 8.270 nan 0.000 0.464 17 N N 1.081 119.479 118.700 -0.504 0.000 2.519 17 N HA 0.372 5.111 4.740 -0.000 0.000 0.291 17 N C -2.090 173.134 175.510 -0.476 0.000 1.107 17 N CA -0.239 52.633 53.050 -0.296 0.000 0.904 17 N CB 0.649 39.049 38.487 -0.144 0.000 1.500 17 N HN 0.387 nan 8.380 nan 0.000 0.510 18 F N 1.415 121.420 119.950 0.092 0.000 2.579 18 F HA 0.553 5.080 4.527 -0.000 0.000 0.324 18 F C 0.515 176.380 175.800 0.107 0.000 1.058 18 F CA -1.024 57.020 58.000 0.073 0.000 0.944 18 F CB 1.293 40.314 39.000 0.034 0.000 1.245 18 F HN 0.108 nan 8.300 nan 0.000 0.477 19 L N 1.789 123.172 121.223 0.266 0.000 2.461 19 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 19 L C -0.749 176.273 176.870 0.254 0.000 1.197 19 L CA 0.125 55.081 54.840 0.192 0.000 0.836 19 L CB 0.395 42.511 42.059 0.094 0.000 1.105 19 L HN 0.495 nan 8.230 nan 0.000 0.477 20 F N 1.088 121.074 119.950 0.060 0.000 2.578 20 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 20 F C -0.116 175.656 175.800 -0.047 0.000 1.094 20 F CA -0.428 57.581 58.000 0.015 0.000 0.923 20 F CB 2.063 41.059 39.000 -0.007 0.000 1.230 20 F HN 0.405 nan 8.300 nan 0.000 0.450 21 G N 1.765 109.622 108.800 -1.572 0.000 2.623 21 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 21 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 21 G C -1.896 172.176 174.900 -1.380 0.000 1.437 21 G CA -0.311 43.957 45.100 -1.387 0.000 0.798 21 G HN 1.503 nan 8.290 nan 0.000 0.488 22 C N -1.037 117.773 119.300 -0.816 0.000 3.321 22 C HA 0.897 5.357 4.460 -0.000 0.000 0.329 22 C C -1.002 173.845 174.990 -0.238 0.000 1.394 22 C CA -0.975 57.710 59.018 -0.556 0.000 1.291 22 C CB 1.316 28.585 27.740 -0.784 0.000 1.606 22 C HN 1.087 nan 8.230 nan 0.000 0.463 23 E N 0.653 120.741 120.200 -0.187 0.000 2.222 23 E HA 0.776 5.126 4.350 -0.000 0.000 0.267 23 E C -1.651 174.833 176.600 -0.193 0.000 0.884 23 E CA -0.596 55.630 56.400 -0.288 0.000 0.764 23 E CB 1.482 31.026 29.700 -0.261 0.000 1.169 23 E HN 0.728 nan 8.360 nan 0.000 0.413 24 L N 4.644 125.725 121.223 -0.236 0.000 2.385 24 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 24 L C -0.548 176.247 176.870 -0.125 0.000 0.990 24 L CA -0.946 53.831 54.840 -0.106 0.000 0.821 24 L CB 1.496 43.526 42.059 -0.049 0.000 1.279 24 L HN 0.518 nan 8.230 nan 0.000 0.412 25 K N 1.756 122.118 120.400 -0.062 0.000 2.555 25 K HA 0.584 4.904 4.320 -0.000 0.000 0.279 25 K C 0.064 176.658 176.600 -0.010 0.000 0.986 25 K CA -0.369 55.893 56.287 -0.040 0.000 0.880 25 K CB 1.199 33.664 32.500 -0.057 0.000 1.474 25 K HN 0.399 nan 8.250 nan 0.000 0.433 26 A N 0.884 123.704 122.820 -0.001 0.000 1.948 26 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 26 A C 0.770 178.353 177.584 -0.002 0.000 1.177 26 A CA 2.069 54.105 52.037 -0.001 0.000 0.636 26 A CB -0.789 18.210 19.000 -0.002 0.000 0.815 26 A HN 0.808 nan 8.150 nan 0.000 0.449 27 D N -0.268 120.131 120.400 -0.002 0.000 1.434 27 D HA -0.056 4.583 4.640 -0.000 0.000 0.279 27 D C 0.858 177.158 176.300 0.001 0.000 1.198 27 D CA 0.605 54.605 54.000 -0.000 0.000 1.010 27 D CB -0.257 40.543 40.800 -0.001 0.000 1.776 27 D HN 0.287 nan 8.370 nan 0.000 0.555 28 K N 1.211 121.613 120.400 0.003 0.000 2.163 28 K HA -0.042 4.278 4.320 -0.000 0.000 0.267 28 K C 0.555 177.164 176.600 0.016 0.000 1.098 28 K CA 0.263 56.556 56.287 0.011 0.000 1.062 28 K CB -0.038 32.472 32.500 0.017 0.000 1.033 28 K HN 0.125 nan 8.250 nan 0.000 0.396 29 K N 2.048 122.457 120.400 0.015 0.000 2.439 29 K HA -0.058 4.262 4.320 -0.000 0.000 0.197 29 K C -0.158 176.464 176.600 0.037 0.000 1.041 29 K CA 0.890 57.188 56.287 0.019 0.000 0.970 29 K CB 0.211 32.719 32.500 0.013 0.000 0.773 29 K HN 0.552 nan 8.250 nan 0.000 0.479 30 E N -0.387 119.843 120.200 0.050 0.000 2.288 30 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 30 E C -1.714 174.967 176.600 0.133 0.000 0.885 30 E CA -0.879 55.564 56.400 0.072 0.000 0.767 30 E CB 1.818 31.537 29.700 0.031 0.000 1.220 30 E HN -0.068 nan 8.360 nan 0.000 0.427 31 Y N 0.998 121.329 120.300 0.052 0.000 2.376 31 Y HA 0.333 4.883 4.550 -0.000 0.000 0.340 31 Y C -0.860 175.100 175.900 0.101 0.000 0.965 31 Y CA -0.686 57.466 58.100 0.087 0.000 1.078 31 Y CB 1.926 40.465 38.460 0.132 0.000 1.193 31 Y HN 0.412 nan 8.280 nan 0.000 0.452 32 S N 7.847 123.181 115.700 -0.610 0.000 2.498 32 S HA 0.503 4.973 4.470 -0.000 0.000 0.324 32 S C -1.113 173.248 174.600 -0.399 0.000 1.071 32 S CA -0.466 57.511 58.200 -0.372 0.000 1.113 32 S CB -0.206 62.860 63.200 -0.224 0.000 0.976 32 S HN 0.636 nan 8.310 nan 0.000 0.462 36 E N 2.498 122.595 120.200 -0.171 0.000 2.204 36 E HA 0.491 4.841 4.350 -0.000 0.000 0.276 36 E C -0.699 175.872 176.600 -0.049 0.000 0.974 36 E CA -0.230 56.088 56.400 -0.136 0.000 0.815 36 E CB 1.385 30.936 29.700 -0.248 0.000 1.119 36 E HN 0.980 nan 8.360 nan 0.000 0.393 37 D N 3.775 124.155 120.400 -0.032 0.000 2.365 37 D HA 0.121 4.760 4.640 -0.000 0.000 0.237 37 D C -0.821 175.494 176.300 0.025 0.000 1.190 37 D CA -0.145 53.853 54.000 -0.002 0.000 0.867 37 D CB 0.706 41.500 40.800 -0.010 0.000 1.050 37 D HN 0.203 nan 8.370 nan 0.000 0.491 38 D N 2.224 122.657 120.400 0.055 0.000 2.602 38 D HA 0.091 4.731 4.640 -0.000 0.000 0.236 38 D C -0.154 176.196 176.300 0.084 0.000 1.209 38 D CA -0.370 53.691 54.000 0.102 0.000 0.831 38 D CB 1.918 42.850 40.800 0.220 0.000 1.478 38 D HN 0.327 nan 8.370 nan 0.000 0.438 39 E N 0.374 120.622 120.200 0.080 0.000 2.463 39 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 39 E C -0.188 176.442 176.600 0.049 0.000 1.041 39 E CA -0.095 56.337 56.400 0.055 0.000 0.879 39 E CB 0.134 29.859 29.700 0.041 0.000 0.997 39 E HN 0.144 nan 8.360 nan 0.000 0.478 40 N N 0.953 119.693 118.700 0.067 0.000 2.292 40 N HA 0.167 4.907 4.740 -0.000 0.000 0.303 40 N C -0.977 174.497 175.510 -0.061 0.000 1.140 40 N CA -0.630 52.412 53.050 -0.014 0.000 0.788 40 N CB 1.763 40.214 38.487 -0.060 0.000 1.361 40 N HN 0.105 nan 8.380 nan 0.000 0.489 41 E N 0.947 121.080 120.200 -0.110 0.000 2.266 41 E HA 0.170 4.520 4.350 -0.000 0.000 0.277 41 E C -0.926 175.549 176.600 -0.208 0.000 1.018 41 E CA -0.332 56.029 56.400 -0.065 0.000 0.840 41 E CB 0.617 30.312 29.700 -0.009 0.000 1.082 41 E HN 0.439 nan 8.360 nan 0.000 0.395 42 H N 3.076 122.210 119.070 0.107 0.000 2.524 42 H HA 0.336 4.892 4.556 -0.000 0.000 0.353 42 H C -0.577 174.830 175.328 0.132 0.000 1.136 42 H CA -0.861 55.276 56.048 0.147 0.000 1.193 42 H CB 1.810 31.689 29.762 0.194 0.000 1.558 42 H HN 0.471 nan 8.280 nan 0.000 0.515 43 Q N 2.043 121.934 119.800 0.151 0.000 2.359 43 Q HA 0.281 4.620 4.340 -0.000 0.000 0.274 43 Q C -1.058 174.828 176.000 -0.190 0.000 1.074 43 Q CA -1.102 54.741 55.803 0.067 0.000 0.810 43 Q CB 3.343 32.105 28.738 0.040 0.000 1.342 43 Q HN 0.364 nan 8.270 nan 0.000 0.427 44 L N 1.194 122.168 121.223 -0.415 0.000 2.275 44 L HA 0.390 4.729 4.340 -0.000 0.000 0.288 44 L C 0.155 176.850 176.870 -0.291 0.000 1.046 44 L CA 0.116 54.568 54.840 -0.648 0.000 0.805 44 L CB 1.584 42.933 42.059 -1.182 0.000 1.193 44 L HN 0.507 nan 8.230 nan 0.000 0.426 45 S N 5.046 120.646 115.700 -0.168 0.000 2.448 45 S HA 0.594 5.064 4.470 -0.000 0.000 0.320 45 S C -0.443 174.142 174.600 -0.025 0.000 1.071 45 S CA -0.665 57.507 58.200 -0.046 0.000 1.113 45 S CB 0.047 63.250 63.200 0.005 0.000 0.972 45 S HN 0.451 nan 8.310 nan 0.000 0.465 46 L N 6.073 127.294 121.223 -0.003 0.000 2.305 46 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 46 L C 1.463 178.383 176.870 0.083 0.000 1.085 46 L CA -0.756 54.100 54.840 0.027 0.000 0.813 46 L CB 0.734 42.775 42.059 -0.030 0.000 1.157 46 L HN 0.628 nan 8.230 nan 0.000 0.436 47 R N 1.202 121.752 120.500 0.083 0.000 2.013 47 R HA 0.250 4.590 4.340 -0.000 0.000 0.198 47 R C 0.315 176.655 176.300 0.066 0.000 1.407 47 R CA 0.764 56.907 56.100 0.072 0.000 1.140 47 R CB 0.119 30.456 30.300 0.061 0.000 1.011 47 R HN 0.739 nan 8.270 nan 0.000 0.472 48 T N -0.811 113.778 114.554 0.059 0.000 2.907 48 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 48 T C -0.327 174.405 174.700 0.054 0.000 1.043 48 T CA -0.740 61.389 62.100 0.049 0.000 1.003 48 T CB 2.459 71.346 68.868 0.031 0.000 1.084 48 T HN -0.126 nan 8.240 nan 0.000 0.483 49 V N 2.325 122.269 119.914 0.050 0.000 2.540 49 V HA 0.831 4.951 4.120 -0.000 0.000 0.302 49 V C -0.241 175.878 176.094 0.042 0.000 1.035 49 V CA -0.642 61.687 62.300 0.049 0.000 0.873 49 V CB 1.497 33.346 31.823 0.043 0.000 0.992 49 V HN 1.316 nan 8.190 nan 0.000 0.428 50 S N 4.713 120.448 115.700 0.058 0.000 2.537 50 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 50 S C -1.298 173.354 174.600 0.086 0.000 1.142 50 S CA -0.841 57.392 58.200 0.054 0.000 0.870 50 S CB 1.490 64.716 63.200 0.044 0.000 1.112 50 S HN 0.480 nan 8.310 nan 0.000 0.466 51 L N 2.645 123.879 121.223 0.017 0.000 2.292 51 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 51 L C 1.194 178.103 176.870 0.064 0.000 1.065 51 L CA -0.532 54.285 54.840 -0.039 0.000 0.806 51 L CB 1.136 43.105 42.059 -0.151 0.000 1.175 51 L HN 1.043 nan 8.230 nan 0.000 0.431 52 G N 1.230 110.122 108.800 0.154 0.000 2.616 52 G HA2 0.359 4.318 3.960 -0.000 0.000 0.268 52 G HA3 0.359 4.318 3.960 -0.000 0.000 0.268 52 G C 0.923 175.872 174.900 0.082 0.000 1.213 52 G CA 0.165 45.395 45.100 0.217 0.000 0.926 52 G HN 0.821 nan 8.290 nan 0.000 0.523 53 A N -0.089 122.768 122.820 0.061 0.000 1.940 53 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 53 A C 2.340 179.944 177.584 0.033 0.000 1.176 53 A CA 2.444 54.499 52.037 0.030 0.000 0.631 53 A CB -0.533 18.476 19.000 0.016 0.000 0.814 53 A HN 1.281 nan 8.150 nan 0.000 0.446 54 S N -0.959 114.769 115.700 0.046 0.000 2.622 54 S HA 0.625 5.095 4.470 -0.000 0.000 0.236 54 S C 0.509 175.138 174.600 0.048 0.000 0.956 54 S CA 0.094 58.319 58.200 0.041 0.000 0.971 54 S CB -0.456 62.768 63.200 0.041 0.000 0.782 54 S HN 0.782 nan 8.310 nan 0.000 0.468 55 A N 1.758 124.605 122.820 0.045 0.000 2.354 55 A HA 0.511 4.831 4.320 -0.000 0.000 0.269 55 A C 0.266 177.903 177.584 0.089 0.000 1.109 55 A CA -0.653 51.423 52.037 0.065 0.000 0.800 55 A CB 0.369 19.351 19.000 -0.030 0.000 1.045 55 A HN 0.508 nan 8.150 nan 0.000 0.489 56 K N 0.751 121.237 120.400 0.143 0.000 2.258 56 K HA 0.094 4.414 4.320 -0.000 0.000 0.264 56 K C -0.586 176.106 176.600 0.154 0.000 1.007 56 K CA -0.176 56.181 56.287 0.116 0.000 0.941 56 K CB 0.518 33.068 32.500 0.083 0.000 0.966 56 K HN 0.673 nan 8.250 nan 0.000 0.480 57 D N 3.194 123.649 120.400 0.092 0.000 2.608 57 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 57 D C -0.703 175.646 176.300 0.081 0.000 1.123 57 D CA 0.037 54.087 54.000 0.084 0.000 1.030 57 D CB -0.235 40.595 40.800 0.049 0.000 1.093 57 D HN 0.500 nan 8.370 nan 0.000 0.497 58 E N 0.713 120.990 120.200 0.127 0.000 2.456 58 E HA 0.299 4.649 4.350 -0.000 0.000 0.278 58 E C -1.108 175.566 176.600 0.123 0.000 1.034 58 E CA -1.088 55.349 56.400 0.061 0.000 0.846 58 E CB 0.746 30.428 29.700 -0.030 0.000 1.460 58 E HN -0.025 nan 8.360 nan 0.000 0.463 59 L N 2.131 123.376 121.223 0.036 0.000 2.290 59 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 59 L C -0.800 176.075 176.870 0.009 0.000 1.078 59 L CA -0.057 54.831 54.840 0.080 0.000 0.815 59 L CB 0.176 42.255 42.059 0.034 0.000 1.162 59 L HN 0.669 nan 8.230 nan 0.000 0.435 60 H N 4.049 123.125 119.070 0.010 0.000 2.469 60 H HA 0.470 5.026 4.556 -0.000 0.000 0.342 60 H C -0.836 174.499 175.328 0.011 0.000 1.115 60 H CA -0.824 55.228 56.048 0.008 0.000 1.204 60 H CB 2.612 32.378 29.762 0.006 0.000 1.492 60 H HN 0.300 nan 8.280 nan 0.000 0.499 61 V N 3.855 123.834 119.914 0.109 0.000 2.487 61 V HA 0.178 4.298 4.120 -0.000 0.000 0.298 61 V C 0.013 176.146 176.094 0.065 0.000 1.028 61 V CA -0.818 61.526 62.300 0.074 0.000 0.860 61 V CB 1.948 33.798 31.823 0.045 0.000 0.991 61 V HN 0.444 nan 8.190 nan 0.000 0.427 62 V N 4.959 124.908 119.914 0.058 0.000 2.394 62 V HA 0.518 4.638 4.120 -0.000 0.000 0.282 62 V C 0.075 176.189 176.094 0.033 0.000 1.031 62 V CA -0.402 61.924 62.300 0.043 0.000 0.881 62 V CB 1.521 33.367 31.823 0.038 0.000 0.982 62 V HN 1.058 nan 8.190 nan 0.000 0.451 63 E N 4.395 124.611 120.200 0.027 0.000 2.299 63 E HA 0.865 5.215 4.350 -0.000 0.000 0.265 63 E C -0.984 175.620 176.600 0.008 0.000 0.911 63 E CA -1.023 55.389 56.400 0.020 0.000 0.789 63 E CB 2.446 32.161 29.700 0.025 0.000 1.246 63 E HN 0.692 nan 8.360 nan 0.000 0.427 64 A N 1.799 124.614 122.820 -0.007 0.000 2.365 64 A HA 0.485 4.805 4.320 -0.000 0.000 0.318 64 A C -1.023 176.563 177.584 0.004 0.000 1.091 64 A CA -0.683 51.342 52.037 -0.019 0.000 0.763 64 A CB 1.522 20.467 19.000 -0.093 0.000 1.248 64 A HN 0.746 nan 8.150 nan 0.000 0.442 65 E N 1.627 121.835 120.200 0.014 0.000 2.210 65 E HA 0.651 5.000 4.350 -0.000 0.000 0.266 65 E C -0.144 176.467 176.600 0.018 0.000 0.883 65 E CA -0.405 56.006 56.400 0.017 0.000 0.761 65 E CB 1.779 31.488 29.700 0.015 0.000 1.156 65 E HN 1.169 nan 8.360 nan 0.000 0.412 66 G N 2.932 111.745 108.800 0.022 0.000 2.441 66 G HA2 0.307 4.266 3.960 -0.000 0.000 0.294 66 G HA3 0.307 4.266 3.960 -0.000 0.000 0.294 66 G C -0.856 174.061 174.900 0.028 0.000 1.393 66 G CA -0.739 44.375 45.100 0.022 0.000 0.796 66 G HN 0.713 nan 8.290 nan 0.000 0.494 67 I N -0.313 120.273 120.570 0.027 0.000 2.519 67 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 67 I C 0.508 176.664 176.117 0.066 0.000 1.047 67 I CA -1.002 60.317 61.300 0.032 0.000 1.381 67 I CB 0.976 38.985 38.000 0.016 0.000 1.417 67 I HN 0.600 nan 8.210 nan 0.000 0.540 68 N N 4.910 123.654 118.700 0.074 0.000 2.285 68 N HA -0.024 4.716 4.740 -0.000 0.000 0.262 68 N C 0.654 176.263 175.510 0.165 0.000 1.299 68 N CA 0.326 53.459 53.050 0.139 0.000 0.930 68 N CB -0.162 38.417 38.487 0.153 0.000 1.157 68 N HN 0.863 nan 8.380 nan 0.000 0.532 69 Y N -3.697 116.615 120.300 0.021 0.000 2.571 69 Y HA 0.247 4.797 4.550 -0.000 0.000 0.294 69 Y C 1.126 177.033 175.900 0.011 0.000 1.141 69 Y CA 0.308 58.418 58.100 0.017 0.000 1.308 69 Y CB -0.082 38.388 38.460 0.016 0.000 1.002 69 Y HN 0.540 nan 8.280 nan 0.000 0.551 70 E N 0.945 120.822 120.200 -0.537 0.000 2.476 70 E HA 0.162 4.512 4.350 -0.000 0.000 0.191 70 E C 1.746 178.241 176.600 -0.175 0.000 1.064 70 E CA 0.627 56.769 56.400 -0.430 0.000 0.866 70 E CB -0.236 29.189 29.700 -0.459 0.000 0.952 70 E HN 0.678 nan 8.360 nan 0.000 0.492 71 G N 1.900 110.642 108.800 -0.095 0.000 2.200 71 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.267 71 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.267 71 G C 0.336 175.212 174.900 -0.039 0.000 0.993 71 G CA 0.915 45.987 45.100 -0.047 0.000 0.701 71 G HN 0.314 nan 8.290 nan 0.000 0.524 72 K N 1.203 121.577 120.400 -0.043 0.000 2.339 72 K HA 0.383 4.703 4.320 -0.000 0.000 0.286 72 K C 0.538 177.136 176.600 -0.002 0.000 1.050 72 K CA -0.180 56.093 56.287 -0.023 0.000 0.956 72 K CB 0.220 32.706 32.500 -0.023 0.000 0.990 72 K HN 0.054 nan 8.250 nan 0.000 0.475 73 T N 4.941 119.493 114.554 -0.003 0.000 2.866 73 T HA 0.049 4.399 4.350 -0.000 0.000 0.293 73 T C 0.021 174.729 174.700 0.014 0.000 1.005 73 T CA 0.325 62.428 62.100 0.005 0.000 1.162 73 T CB -0.023 68.844 68.868 -0.003 0.000 0.968 73 T HN 0.459 nan 8.240 nan 0.000 0.530 74 I N 2.876 123.460 120.570 0.024 0.000 2.934 74 I HA 0.475 4.645 4.170 -0.000 0.000 0.306 74 I C -0.798 175.338 176.117 0.031 0.000 1.110 74 I CA -0.868 60.451 61.300 0.032 0.000 1.019 74 I CB 2.054 40.082 38.000 0.047 0.000 1.227 74 I HN 0.479 nan 8.210 nan 0.000 0.434 75 K N 6.401 126.820 120.400 0.032 0.000 2.324 75 K HA 0.698 5.018 4.320 -0.000 0.000 0.253 75 K C -1.253 175.371 176.600 0.040 0.000 0.932 75 K CA -0.570 55.735 56.287 0.030 0.000 0.799 75 K CB 2.260 34.774 32.500 0.024 0.000 1.154 75 K HN 0.525 nan 8.250 nan 0.000 0.425 76 I N -1.412 119.184 120.570 0.044 0.000 2.545 76 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 76 I C -0.669 175.481 176.117 0.054 0.000 1.040 76 I CA -1.080 60.257 61.300 0.061 0.000 1.068 76 I CB 2.104 40.161 38.000 0.096 0.000 1.251 76 I HN 0.627 nan 8.210 nan 0.000 0.424 77 A N 6.602 129.459 122.820 0.061 0.000 2.396 77 A HA 0.445 4.765 4.320 -0.000 0.000 0.279 77 A C 0.818 178.450 177.584 0.079 0.000 1.165 77 A CA -0.485 51.586 52.037 0.058 0.000 0.824 77 A CB 0.297 19.328 19.000 0.052 0.000 1.100 77 A HN 0.950 nan 8.150 nan 0.000 0.516 78 L N 1.682 122.942 121.223 0.061 0.000 2.095 78 L HA 0.206 4.546 4.340 -0.000 0.000 0.204 78 L C 1.187 178.111 176.870 0.088 0.000 1.080 78 L CA 1.332 56.219 54.840 0.079 0.000 0.759 78 L CB -0.258 41.806 42.059 0.009 0.000 0.914 78 L HN 0.814 nan 8.230 nan 0.000 0.439 79 A N -1.246 121.614 122.820 0.067 0.000 2.577 79 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 79 A C -0.969 176.651 177.584 0.060 0.000 1.060 79 A CA -0.368 51.706 52.037 0.063 0.000 0.697 79 A CB 1.395 20.430 19.000 0.058 0.000 1.281 79 A HN -0.083 nan 8.150 nan 0.000 0.402 80 S N 0.514 116.248 115.700 0.057 0.000 2.473 80 S HA 0.801 5.271 4.470 -0.000 0.000 0.307 80 S C -0.910 173.726 174.600 0.060 0.000 1.094 80 S CA -0.348 57.889 58.200 0.063 0.000 1.070 80 S CB 0.739 63.971 63.200 0.053 0.000 1.019 80 S HN 0.604 nan 8.310 nan 0.000 0.480 81 L N 2.380 123.648 121.223 0.076 0.000 2.424 81 L HA 0.708 5.048 4.340 -0.000 0.000 0.258 81 L C -0.608 176.313 176.870 0.085 0.000 0.995 81 L CA -0.591 54.281 54.840 0.052 0.000 0.821 81 L CB 1.752 43.818 42.059 0.012 0.000 1.383 81 L HN 0.564 nan 8.230 nan 0.000 0.410 82 K N 1.272 121.705 120.400 0.054 0.000 2.550 82 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 82 K C -2.456 174.164 176.600 0.033 0.000 0.943 82 K CA -1.320 55.014 56.287 0.078 0.000 0.806 82 K CB 2.694 35.243 32.500 0.082 0.000 1.289 82 K HN 0.171 nan 8.250 nan 0.000 0.435 83 P HA -0.217 nan 4.420 nan 0.000 0.216 83 P C 0.770 178.079 177.300 0.015 0.000 1.153 83 P CA 1.581 64.686 63.100 0.009 0.000 0.858 83 P CB 0.212 31.922 31.700 0.017 0.000 0.789 84 S N -2.583 113.131 115.700 0.024 0.000 2.562 84 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 84 S C 1.579 176.190 174.600 0.018 0.000 0.975 84 S CA 0.503 58.715 58.200 0.019 0.000 0.918 84 S CB -0.766 62.447 63.200 0.022 0.000 0.772 84 S HN -0.024 nan 8.310 nan 0.000 0.531 85 V N 0.075 120.002 119.914 0.021 0.000 3.137 85 V HA 0.375 4.495 4.120 -0.000 0.000 0.236 85 V C 0.479 176.583 176.094 0.017 0.000 1.260 85 V CA 0.327 62.639 62.300 0.019 0.000 1.244 85 V CB 0.308 32.145 31.823 0.023 0.000 1.016 85 V HN 0.566 nan 8.190 nan 0.000 0.477 86 Q N 0.610 120.421 119.800 0.017 0.000 3.402 86 Q HA 0.191 4.531 4.340 -0.000 0.000 0.196 86 Q C -2.531 173.474 176.000 0.009 0.000 0.825 86 Q CA -0.858 54.953 55.803 0.014 0.000 0.814 86 Q CB 2.257 31.007 28.738 0.019 0.000 1.454 86 Q HN 0.233 nan 8.270 nan 0.000 0.460 87 P HA 0.037 nan 4.420 nan 0.000 0.236 87 P C -0.134 177.161 177.300 -0.007 0.000 1.177 87 P CA 0.447 63.541 63.100 -0.011 0.000 0.773 87 P CB 0.573 32.267 31.700 -0.011 0.000 0.878 88 T N -0.000 114.556 114.554 0.003 0.000 2.893 88 T HA 0.422 4.771 4.350 -0.000 0.000 0.293 88 T C -0.775 173.935 174.700 0.017 0.000 1.027 88 T CA -0.430 61.676 62.100 0.009 0.000 0.988 88 T CB 2.439 71.311 68.868 0.006 0.000 1.043 88 T HN -0.370 nan 8.240 nan 0.000 0.461 89 V N 2.245 122.174 119.914 0.026 0.000 2.448 89 V HA 0.575 4.694 4.120 -0.000 0.000 0.295 89 V C 0.153 176.272 176.094 0.040 0.000 1.025 89 V CA -0.769 61.552 62.300 0.034 0.000 0.859 89 V CB 1.858 33.707 31.823 0.043 0.000 0.988 89 V HN 0.914 nan 8.190 nan 0.000 0.431 90 S N 4.371 120.094 115.700 0.038 0.000 2.452 90 S HA 0.475 4.944 4.470 -0.000 0.000 0.284 90 S C 0.724 175.358 174.600 0.058 0.000 1.171 90 S CA -0.582 57.643 58.200 0.042 0.000 1.064 90 S CB 0.441 63.658 63.200 0.029 0.000 0.967 90 S HN 0.616 nan 8.310 nan 0.000 0.484 91 L N 4.544 125.816 121.223 0.081 0.000 2.567 91 L HA 0.303 4.643 4.340 -0.000 0.000 0.225 91 L C 1.872 178.798 176.870 0.094 0.000 1.119 91 L CA 0.263 55.175 54.840 0.120 0.000 0.871 91 L CB -0.544 41.636 42.059 0.203 0.000 1.036 91 L HN 0.954 nan 8.230 nan 0.000 0.459 92 G N 0.455 109.293 108.800 0.063 0.000 2.153 92 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 92 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 92 G C 0.762 175.689 174.900 0.046 0.000 0.994 92 G CA 0.242 45.367 45.100 0.041 0.000 0.698 92 G HN 0.814 nan 8.290 nan 0.000 0.521 93 G N -1.183 107.662 108.800 0.076 0.000 2.756 93 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.272 93 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.272 93 G C -0.024 174.951 174.900 0.125 0.000 1.128 93 G CA 0.187 45.334 45.100 0.078 0.000 1.145 93 G HN 1.653 nan 8.290 nan 0.000 0.545 94 F N 1.718 121.662 119.950 -0.010 0.000 2.405 94 F HA 0.396 4.923 4.527 -0.000 0.000 0.358 94 F C 0.776 176.560 175.800 -0.026 0.000 1.151 94 F CA -0.809 57.184 58.000 -0.011 0.000 1.161 94 F CB 0.366 39.364 39.000 -0.004 0.000 1.245 94 F HN 0.306 nan 8.300 nan 0.000 0.545 95 E N 6.808 127.183 120.200 0.292 0.000 2.313 95 E HA 0.362 4.712 4.350 -0.000 0.000 0.276 95 E C -0.607 176.109 176.600 0.193 0.000 1.031 95 E CA -0.342 56.148 56.400 0.151 0.000 0.857 95 E CB 2.121 31.872 29.700 0.085 0.000 1.040 95 E HN 0.596 nan 8.360 nan 0.000 0.408 96 I N 1.850 122.465 120.570 0.076 0.000 2.582 96 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 96 I C -0.267 175.947 176.117 0.161 0.000 1.066 96 I CA -0.598 60.758 61.300 0.094 0.000 1.053 96 I CB 2.371 40.367 38.000 -0.008 0.000 1.241 96 I HN 0.333 nan 8.210 nan 0.000 0.421 97 T N 7.060 121.720 114.554 0.177 0.000 2.771 97 T HA 0.320 4.669 4.350 -0.000 0.000 0.291 97 T C -2.369 172.429 174.700 0.162 0.000 0.954 97 T CA -1.084 61.127 62.100 0.185 0.000 1.045 97 T CB 0.842 69.770 68.868 0.100 0.000 0.917 97 T HN 0.314 nan 8.240 nan 0.000 0.484 98 P HA 0.276 nan 4.420 nan 0.000 0.272 98 P C -2.693 174.408 177.300 -0.331 0.000 1.230 98 P CA -1.569 61.146 63.100 -0.642 0.000 0.788 98 P CB -0.500 30.301 31.700 -1.498 0.000 0.949 99 P HA 0.272 nan 4.420 nan 0.000 0.279 99 P C -0.835 176.387 177.300 -0.130 0.000 1.239 99 P CA -0.038 62.875 63.100 -0.311 0.000 0.789 99 P CB 0.582 32.171 31.700 -0.185 0.000 0.933 100 V N 3.547 123.439 119.914 -0.038 0.000 2.851 100 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 100 V C -0.098 176.050 176.094 0.091 0.000 1.129 100 V CA -0.545 61.804 62.300 0.081 0.000 0.932 100 V CB 2.272 34.208 31.823 0.188 0.000 1.024 100 V HN 0.404 nan 8.190 nan 0.000 0.426 101 I N 4.643 125.244 120.570 0.052 0.000 2.359 101 I HA 0.464 4.633 4.170 -0.000 0.000 0.294 101 I C -0.648 175.516 176.117 0.078 0.000 0.987 101 I CA -0.441 60.893 61.300 0.057 0.000 1.225 101 I CB 1.510 39.521 38.000 0.018 0.000 1.366 101 I HN 0.340 nan 8.210 nan 0.000 0.466 102 L N 6.979 128.281 121.223 0.132 0.000 2.309 102 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 102 L C -0.124 176.806 176.870 0.099 0.000 1.036 102 L CA -0.590 54.317 54.840 0.112 0.000 0.806 102 L CB 1.472 43.626 42.059 0.159 0.000 1.220 102 L HN 0.594 nan 8.230 nan 0.000 0.429 103 R N 3.691 124.228 120.500 0.061 0.000 2.668 103 R HA 0.388 4.728 4.340 -0.000 0.000 0.272 103 R C -1.799 174.524 176.300 0.038 0.000 1.019 103 R CA -0.802 55.327 56.100 0.048 0.000 0.894 103 R CB 2.019 32.341 30.300 0.036 0.000 1.228 103 R HN 0.602 nan 8.270 nan 0.000 0.460 104 L N 6.181 127.424 121.223 0.034 0.000 2.356 104 L HA 0.165 4.505 4.340 -0.000 0.000 0.282 104 L C 1.172 178.056 176.870 0.024 0.000 1.132 104 L CA 0.254 55.115 54.840 0.034 0.000 0.923 104 L CB 0.625 42.703 42.059 0.032 0.000 1.278 104 L HN 0.891 nan 8.230 nan 0.000 0.436 105 K N 2.724 123.138 120.400 0.024 0.000 2.057 105 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 105 K C 0.382 176.982 176.600 -0.000 0.000 1.049 105 K CA 1.316 57.611 56.287 0.013 0.000 0.931 105 K CB 0.275 32.785 32.500 0.017 0.000 0.714 105 K HN 0.667 nan 8.250 nan 0.000 0.440 106 S N -1.768 113.928 115.700 -0.006 0.000 2.596 106 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 106 S C -0.354 174.176 174.600 -0.117 0.000 1.155 106 S CA -0.562 57.608 58.200 -0.051 0.000 0.827 106 S CB 1.679 64.847 63.200 -0.052 0.000 1.130 106 S HN 0.644 nan 8.310 nan 0.000 0.467 107 G N 0.812 109.471 108.800 -0.235 0.000 2.699 107 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 107 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 107 G C 0.533 175.297 174.900 -0.227 0.000 1.301 107 G CA 0.287 45.062 45.100 -0.542 0.000 0.816 107 G HN 1.991 nan 8.290 nan 0.000 0.595 108 S N 0.204 115.819 115.700 -0.141 0.000 2.368 108 S HA 0.393 4.863 4.470 -0.000 0.000 0.224 108 S C 2.334 177.005 174.600 0.119 0.000 1.029 108 S CA 1.508 59.734 58.200 0.044 0.000 0.988 108 S CB -0.575 62.671 63.200 0.076 0.000 0.838 108 S HN 2.931 nan 8.310 nan 0.000 0.462 109 G N 1.917 110.893 108.800 0.294 0.000 2.693 109 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.226 109 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.226 109 G C -3.139 171.789 174.900 0.046 0.000 1.354 109 G CA -0.497 44.664 45.100 0.101 0.000 0.873 109 G HN 0.527 nan 8.290 nan 0.000 0.562 110 P HA 0.489 nan 4.420 nan 0.000 0.275 110 P C -0.299 176.838 177.300 -0.272 0.000 1.228 110 P CA -0.178 62.801 63.100 -0.202 0.000 0.786 110 P CB 1.383 32.904 31.700 -0.298 0.000 0.927 111 V N 3.888 123.592 119.914 -0.349 0.000 2.495 111 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 111 V C -0.389 175.447 176.094 -0.431 0.000 1.031 111 V CA -0.521 61.625 62.300 -0.257 0.000 0.871 111 V CB 0.979 32.736 31.823 -0.110 0.000 0.988 111 V HN 0.394 nan 8.190 nan 0.000 0.432 112 Y N 2.551 122.817 120.300 -0.057 0.000 2.387 112 Y HA 0.704 5.254 4.550 -0.000 0.000 0.330 112 Y C 0.124 175.987 175.900 -0.063 0.000 1.133 112 Y CA -0.819 57.236 58.100 -0.075 0.000 1.152 112 Y CB 1.938 40.349 38.460 -0.083 0.000 1.215 112 Y HN 0.352 nan 8.280 nan 0.000 0.466 113 V N 2.203 122.147 119.914 0.049 0.000 2.604 113 V HA 0.642 4.762 4.120 -0.000 0.000 0.305 113 V C -0.497 175.600 176.094 0.004 0.000 1.043 113 V CA -0.811 61.519 62.300 0.050 0.000 0.888 113 V CB 1.752 33.630 31.823 0.092 0.000 0.995 113 V HN 0.860 nan 8.190 nan 0.000 0.429 114 S N 2.336 118.069 115.700 0.055 0.000 2.634 114 S HA 1.039 5.508 4.470 -0.000 0.000 0.296 114 S C -0.234 174.467 174.600 0.168 0.000 1.104 114 S CA 0.027 58.248 58.200 0.035 0.000 0.920 114 S CB 2.400 65.600 63.200 -0.000 0.000 1.111 114 S HN 1.670 nan 8.310 nan 0.000 0.493 115 G N 0.346 109.278 108.800 0.221 0.000 2.335 115 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 115 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 115 G C -2.300 172.728 174.900 0.214 0.000 1.261 115 G CA -0.800 44.425 45.100 0.209 0.000 0.871 115 G HN 0.783 nan 8.290 nan 0.000 0.491 116 Q N -0.291 119.591 119.800 0.136 0.000 2.342 116 Q HA 0.479 4.819 4.340 -0.000 0.000 0.267 116 Q C -1.302 174.772 176.000 0.124 0.000 1.038 116 Q CA -0.943 54.947 55.803 0.146 0.000 0.832 116 Q CB 2.588 31.379 28.738 0.089 0.000 1.323 116 Q HN 0.545 nan 8.270 nan 0.000 0.448 117 H N 3.388 122.542 119.070 0.141 0.000 2.623 117 H HA 0.392 4.948 4.556 -0.000 0.000 0.299 117 H C -1.472 174.008 175.328 0.254 0.000 1.052 117 H CA -0.380 55.755 56.048 0.145 0.000 1.231 117 H CB 0.119 30.019 29.762 0.230 0.000 1.389 117 H HN 0.537 nan 8.280 nan 0.000 0.469 118 L N 5.306 126.736 121.223 0.345 0.000 2.322 118 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 118 L C -0.121 176.930 176.870 0.301 0.000 1.036 118 L CA -0.857 54.145 54.840 0.269 0.000 0.807 118 L CB 1.743 43.866 42.059 0.106 0.000 1.226 118 L HN 0.255 nan 8.230 nan 0.000 0.433 119 V N 0.000 120.044 119.914 0.216 0.000 2.409 119 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 119 V CA 0.000 62.337 62.300 0.062 0.000 1.235 119 V CB 0.000 31.948 31.823 0.208 0.000 1.184 119 V HN 0.000 nan 8.190 nan 0.000 0.556