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 1swj_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 16 G C 0.000 174.848 174.900 -0.086 0.000 0.946 16 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 17 I N 2.084 122.453 120.570 -0.335 0.000 2.406 17 I HA 0.029 4.218 4.170 0.032 0.000 0.249 17 I C 0.990 177.121 176.117 0.024 0.000 1.122 17 I CA 0.996 62.120 61.300 -0.294 0.000 1.431 17 I CB -0.294 37.334 38.000 -0.620 0.000 1.087 17 I HN 0.025 nan 8.210 nan 0.000 0.424 18 T N 1.997 116.500 114.554 -0.084 0.000 2.853 18 T HA 0.417 4.787 4.350 0.032 0.000 0.298 18 T C 0.271 174.942 174.700 -0.048 0.000 0.978 18 T CA 0.536 62.601 62.100 -0.058 0.000 1.152 18 T CB 0.719 69.537 68.868 -0.083 0.000 0.914 18 T HN 0.643 nan 8.240 nan 0.000 0.539 19 G N 2.516 111.284 108.800 -0.053 0.000 2.344 19 G HA2 0.386 4.365 3.960 0.032 0.000 0.282 19 G HA3 0.386 4.365 3.960 0.032 0.000 0.282 19 G C -1.173 173.597 174.900 -0.217 0.000 1.281 19 G CA -0.862 44.121 45.100 -0.196 0.000 0.877 19 G HN 0.561 nan 8.290 nan 0.000 0.494 20 T N 0.895 115.229 114.554 -0.368 0.000 2.758 20 T HA 0.579 4.948 4.350 0.032 0.000 0.285 20 T C -1.157 173.159 174.700 -0.640 0.000 0.981 20 T CA 0.101 61.966 62.100 -0.391 0.000 0.965 20 T CB 0.773 69.445 68.868 -0.325 0.000 0.927 20 T HN 0.416 nan 8.240 nan 0.000 0.448 21 W N 2.089 123.133 121.300 -0.425 0.000 2.706 21 W HA 0.659 5.337 4.660 0.029 0.000 0.346 21 W C -0.936 175.376 176.519 -0.346 0.000 1.071 21 W CA -0.945 56.235 57.345 -0.276 0.000 1.206 21 W CB 1.056 30.416 29.460 -0.167 0.000 1.413 21 W HN 0.562 nan 8.180 nan 0.000 0.542 22 Y N 2.153 122.738 120.300 0.475 0.000 2.462 22 Y HA 0.302 4.873 4.550 0.035 0.000 0.346 22 Y C 0.541 176.648 175.900 0.345 0.000 0.976 22 Y CA -1.363 56.964 58.100 0.379 0.000 1.044 22 Y CB 1.204 39.783 38.460 0.199 0.000 1.230 22 Y HN 0.420 nan 8.280 nan 0.000 0.455 23 N N 1.044 119.979 118.700 0.392 0.000 2.538 23 N HA 0.052 4.811 4.740 0.032 0.000 0.292 23 N C 0.684 176.238 175.510 0.072 0.000 1.262 23 N CA -0.594 52.447 53.050 -0.015 0.000 0.976 23 N CB 0.476 38.839 38.487 -0.207 0.000 1.161 23 N HN 0.713 nan 8.380 nan 0.000 0.598 24 Q N -0.583 119.214 119.800 -0.005 0.000 2.369 24 Q HA 0.020 4.380 4.340 0.032 0.000 0.206 24 Q C 0.899 176.935 176.000 0.060 0.000 0.963 24 Q CA 1.068 56.893 55.803 0.038 0.000 0.894 24 Q CB -0.278 28.474 28.738 0.023 0.000 0.965 24 Q HN 0.626 nan 8.270 nan 0.000 0.475 25 L N 0.134 121.406 121.223 0.082 0.000 2.741 25 L HA 0.294 4.653 4.340 0.032 0.000 0.237 25 L C 0.974 177.905 176.870 0.102 0.000 1.178 25 L CA 0.339 55.231 54.840 0.087 0.000 0.973 25 L CB 0.101 42.218 42.059 0.096 0.000 1.255 25 L HN 0.475 nan 8.230 nan 0.000 0.498 26 G N -0.353 108.523 108.800 0.127 0.000 4.244 26 G HA2 -0.287 3.692 3.960 0.032 0.000 0.222 26 G HA3 -0.287 3.692 3.960 0.032 0.000 0.222 26 G C 0.276 175.307 174.900 0.217 0.000 1.665 26 G CA -0.108 45.071 45.100 0.132 0.000 1.315 26 G HN 0.319 nan 8.290 nan 0.000 0.637 27 S N 1.542 117.335 115.700 0.155 0.000 3.508 27 S HA 0.244 4.733 4.470 0.032 0.000 0.422 27 S C 0.257 174.979 174.600 0.204 0.000 1.146 27 S CA 1.252 59.480 58.200 0.047 0.000 0.893 27 S CB 0.216 63.405 63.200 -0.018 0.000 0.629 27 S HN 1.115 nan 8.310 nan 0.000 0.468 28 T N 4.349 118.875 114.554 -0.046 0.000 2.749 28 T HA 0.540 4.910 4.350 0.032 0.000 0.287 28 T C -0.478 174.127 174.700 -0.157 0.000 0.970 28 T CA -0.250 61.840 62.100 -0.018 0.000 0.980 28 T CB -0.012 68.827 68.868 -0.048 0.000 0.924 28 T HN 0.370 nan 8.240 nan 0.000 0.456 29 F N 2.970 122.797 119.950 -0.204 0.000 2.467 29 F HA 0.584 5.133 4.527 0.035 0.000 0.336 29 F C -0.158 175.494 175.800 -0.247 0.000 1.123 29 F CA -1.722 56.129 58.000 -0.248 0.000 0.964 29 F CB 0.857 39.632 39.000 -0.376 0.000 1.136 29 F HN 0.313 nan 8.300 nan 0.000 0.447 30 I N 4.416 124.931 120.570 -0.091 0.000 2.354 30 I HA 0.466 4.655 4.170 0.032 0.000 0.286 30 I C -0.412 175.619 176.117 -0.145 0.000 1.007 30 I CA -0.745 60.491 61.300 -0.107 0.000 1.167 30 I CB 1.482 39.419 38.000 -0.105 0.000 1.320 30 I HN 0.385 nan 8.210 nan 0.000 0.458 31 V N 4.121 123.956 119.914 -0.132 0.000 2.604 31 V HA 0.699 4.838 4.120 0.032 0.000 0.305 31 V C -0.404 175.612 176.094 -0.131 0.000 1.043 31 V CA 0.058 62.239 62.300 -0.198 0.000 0.888 31 V CB 2.163 33.772 31.823 -0.356 0.000 0.995 31 V HN 0.700 nan 8.190 nan 0.000 0.429 32 T N 6.017 120.490 114.554 -0.135 0.000 2.786 32 T HA 0.752 5.121 4.350 0.032 0.000 0.283 32 T C -0.017 174.613 174.700 -0.116 0.000 0.992 32 T CA 0.204 62.242 62.100 -0.103 0.000 0.954 32 T CB 1.168 69.994 68.868 -0.070 0.000 0.934 32 T HN 1.336 nan 8.240 nan 0.000 0.440 33 A N 2.913 125.647 122.820 -0.144 0.000 2.301 33 A HA 0.759 5.098 4.320 0.032 0.000 0.298 33 A C 0.672 178.263 177.584 0.012 0.000 1.185 33 A CA -0.563 51.370 52.037 -0.173 0.000 0.830 33 A CB 0.435 19.173 19.000 -0.436 0.000 1.112 33 A HN 0.899 nan 8.150 nan 0.000 0.508 34 G N 0.006 108.903 108.800 0.161 0.000 2.389 34 G HA2 0.519 4.498 3.960 0.032 0.000 0.328 34 G HA3 0.519 4.498 3.960 0.032 0.000 0.328 34 G C 0.845 175.861 174.900 0.193 0.000 1.133 34 G CA 0.105 45.291 45.100 0.144 0.000 0.891 34 G HN 1.279 nan 8.290 nan 0.000 0.485 35 A N 0.866 123.745 122.820 0.098 0.000 2.125 35 A HA 0.021 4.360 4.320 0.032 0.000 0.219 35 A C 1.485 179.072 177.584 0.004 0.000 1.156 35 A CA 1.322 53.395 52.037 0.060 0.000 0.671 35 A CB 0.036 19.058 19.000 0.035 0.000 0.794 35 A HN 0.467 nan 8.150 nan 0.000 0.459 36 D N -1.278 119.123 120.400 0.002 0.000 2.460 36 D HA 0.334 4.993 4.640 0.032 0.000 0.229 36 D C 1.251 177.499 176.300 -0.086 0.000 1.170 36 D CA 0.827 54.804 54.000 -0.038 0.000 0.827 36 D CB -0.057 40.734 40.800 -0.016 0.000 0.973 36 D HN 0.484 nan 8.370 nan 0.000 0.496 37 G N 0.198 108.894 108.800 -0.174 0.000 2.179 37 G HA2 -0.228 3.752 3.960 0.032 0.000 0.260 37 G HA3 -0.228 3.752 3.960 0.032 0.000 0.260 37 G C 0.604 175.485 174.900 -0.032 0.000 0.977 37 G CA 0.210 45.081 45.100 -0.383 0.000 0.641 37 G HN 0.601 nan 8.290 nan 0.000 0.533 38 A N -0.479 122.411 122.820 0.115 0.000 2.286 38 A HA 0.837 5.176 4.320 0.032 0.000 0.286 38 A C -0.407 177.300 177.584 0.205 0.000 1.097 38 A CA -0.164 51.961 52.037 0.146 0.000 0.821 38 A CB 1.151 20.196 19.000 0.075 0.000 1.076 38 A HN 0.982 nan 8.150 nan 0.000 0.490 39 L N 1.408 122.710 121.223 0.132 0.000 2.381 39 L HA 0.660 5.019 4.340 0.032 0.000 0.274 39 L C 0.168 177.031 176.870 -0.012 0.000 0.988 39 L CA 0.361 55.225 54.840 0.040 0.000 0.824 39 L CB 1.968 44.059 42.059 0.054 0.000 1.263 39 L HN 0.966 nan 8.230 nan 0.000 0.410 40 T N 0.305 114.820 114.554 -0.064 0.000 2.903 40 T HA 1.008 5.377 4.350 0.032 0.000 0.299 40 T C -0.244 174.386 174.700 -0.117 0.000 1.093 40 T CA -0.239 61.820 62.100 -0.068 0.000 1.002 40 T CB 2.277 71.125 68.868 -0.034 0.000 1.127 40 T HN 0.963 nan 8.240 nan 0.000 0.488 41 G N 0.604 109.336 108.800 -0.113 0.000 2.360 41 G HA2 0.572 4.552 3.960 0.032 0.000 0.276 41 G HA3 0.572 4.552 3.960 0.032 0.000 0.276 41 G C -0.956 173.883 174.900 -0.101 0.000 1.256 41 G CA -0.096 44.928 45.100 -0.127 0.000 0.890 41 G HN 1.627 nan 8.290 nan 0.000 0.486 42 T N -2.628 111.864 114.554 -0.104 0.000 2.912 42 T HA 0.624 4.993 4.350 0.032 0.000 0.299 42 T C -1.480 173.177 174.700 -0.071 0.000 1.052 42 T CA -0.539 61.528 62.100 -0.055 0.000 0.996 42 T CB 2.120 70.961 68.868 -0.045 0.000 1.070 42 T HN 1.368 nan 8.240 nan 0.000 0.465 43 Y N 2.060 122.256 120.300 -0.174 0.000 2.326 43 Y HA 0.570 5.140 4.550 0.033 0.000 0.337 43 Y C 0.090 175.918 175.900 -0.120 0.000 1.023 43 Y CA -0.603 57.311 58.100 -0.310 0.000 1.143 43 Y CB 0.907 39.188 38.460 -0.298 0.000 1.183 43 Y HN 0.821 nan 8.280 nan 0.000 0.485 51 E N 0.766 120.656 120.200 -0.517 0.000 2.489 51 E HA 0.117 4.486 4.350 0.032 0.000 0.193 51 E C 0.361 176.801 176.600 -0.267 0.000 1.057 51 E CA 1.036 57.074 56.400 -0.603 0.000 0.866 51 E CB -0.121 29.200 29.700 -0.632 0.000 0.916 51 E HN 0.406 nan 8.360 nan 0.000 0.500 52 S N 0.429 115.997 115.700 -0.220 0.000 2.741 52 S HA 0.293 4.782 4.470 0.032 0.000 0.247 52 S C -0.000 174.515 174.600 -0.140 0.000 1.050 52 S CA -0.668 57.488 58.200 -0.074 0.000 1.025 52 S CB 0.392 63.620 63.200 0.046 0.000 0.897 52 S HN 0.060 nan 8.310 nan 0.000 0.508 53 R N 1.055 121.317 120.500 -0.398 0.000 2.460 53 R HA 0.633 4.993 4.340 0.032 0.000 0.303 53 R C -1.674 174.327 176.300 -0.499 0.000 0.968 53 R CA -0.403 55.542 56.100 -0.258 0.000 0.889 53 R CB 0.934 31.143 30.300 -0.150 0.000 1.123 53 R HN 0.278 nan 8.270 nan 0.000 0.455 54 Y N 0.786 121.151 120.300 0.107 0.000 2.524 54 Y HA 0.303 4.848 4.550 -0.008 0.000 0.347 54 Y C -0.172 175.729 175.900 0.000 0.000 1.005 54 Y CA -1.028 57.104 58.100 0.054 0.000 1.025 54 Y CB 1.587 40.058 38.460 0.019 0.000 1.275 54 Y HN 0.149 nan 8.280 nan 0.000 0.460 55 V N 4.190 124.177 119.914 0.123 0.000 2.637 55 V HA 0.195 4.334 4.120 0.032 0.000 0.296 55 V C -0.291 175.820 176.094 0.028 0.000 1.046 55 V CA -0.181 62.147 62.300 0.047 0.000 1.066 55 V CB 0.693 32.535 31.823 0.032 0.000 0.968 55 V HN 0.559 nan 8.190 nan 0.000 0.483 56 L N 4.054 125.273 121.223 -0.006 0.000 2.365 56 L HA 0.938 5.297 4.340 0.032 0.000 0.273 56 L C -0.461 176.404 176.870 -0.009 0.000 1.000 56 L CA 0.121 54.954 54.840 -0.012 0.000 0.819 56 L CB 2.307 44.297 42.059 -0.116 0.000 1.284 56 L HN 0.575 nan 8.230 nan 0.000 0.418 57 T N 2.243 116.840 114.554 0.071 0.000 2.952 57 T HA 0.895 5.264 4.350 0.032 0.000 0.305 57 T C -0.487 174.314 174.700 0.168 0.000 1.064 57 T CA 0.151 62.298 62.100 0.079 0.000 1.008 57 T CB 1.101 70.008 68.868 0.064 0.000 1.078 57 T HN 1.289 nan 8.240 nan 0.000 0.459 58 G N 3.079 111.973 108.800 0.157 0.000 2.663 58 G HA2 0.735 4.714 3.960 0.032 0.000 0.299 58 G HA3 0.735 4.714 3.960 0.032 0.000 0.299 58 G C -1.894 173.115 174.900 0.182 0.000 1.372 58 G CA -0.816 44.420 45.100 0.226 0.000 0.781 58 G HN 0.694 nan 8.290 nan 0.000 0.491 59 R N -1.106 119.515 120.500 0.202 0.000 2.808 59 R HA 0.642 5.001 4.340 0.032 0.000 0.272 59 R C -1.531 174.930 176.300 0.267 0.000 0.995 59 R CA -0.690 55.521 56.100 0.185 0.000 0.917 59 R CB 1.901 32.258 30.300 0.095 0.000 1.217 59 R HN 0.873 nan 8.270 nan 0.000 0.471 60 Y N -2.205 118.119 120.300 0.040 0.000 2.655 60 Y HA 0.408 4.975 4.550 0.029 0.000 0.336 60 Y C -1.060 174.855 175.900 0.024 0.000 1.154 60 Y CA -1.635 56.486 58.100 0.035 0.000 1.055 60 Y CB 0.957 39.431 38.460 0.024 0.000 1.295 60 Y HN 0.459 nan 8.280 nan 0.000 0.465 61 D N 1.257 121.614 120.400 -0.072 0.000 2.359 61 D HA 0.170 4.829 4.640 0.032 0.000 0.250 61 D C 0.582 176.716 176.300 -0.277 0.000 1.264 61 D CA 0.437 54.342 54.000 -0.157 0.000 0.911 61 D CB 0.749 41.556 40.800 0.012 0.000 1.056 61 D HN 0.680 nan 8.370 nan 0.000 0.499 62 S N 2.237 117.622 115.700 -0.525 0.000 2.603 62 S HA 0.218 4.707 4.470 0.032 0.000 0.220 62 S C 0.832 175.390 174.600 -0.070 0.000 0.967 62 S CA -0.177 57.813 58.200 -0.350 0.000 0.920 62 S CB 0.283 63.240 63.200 -0.406 0.000 0.773 62 S HN 0.436 nan 8.310 nan 0.000 0.529 63 A N 2.666 125.455 122.820 -0.052 0.000 3.317 63 A HA 0.565 4.904 4.320 0.032 0.000 0.307 63 A C -2.617 174.980 177.584 0.021 0.000 1.003 63 A CA -1.309 50.726 52.037 -0.003 0.000 0.882 63 A CB 0.414 19.404 19.000 -0.017 0.000 1.136 63 A HN 0.379 nan 8.150 nan 0.000 0.488 64 P HA 0.406 nan 4.420 nan 0.000 0.274 64 P C 0.301 177.635 177.300 0.057 0.000 1.237 64 P CA 0.018 63.160 63.100 0.070 0.000 0.793 64 P CB 1.025 32.795 31.700 0.116 0.000 0.977 65 A N 1.594 124.445 122.820 0.051 0.000 2.483 65 A HA 0.261 4.600 4.320 0.032 0.000 0.238 65 A C 1.228 178.841 177.584 0.048 0.000 1.070 65 A CA 0.428 52.490 52.037 0.042 0.000 0.770 65 A CB -0.602 18.419 19.000 0.035 0.000 1.008 65 A HN 0.660 nan 8.150 nan 0.000 0.497 66 T N -1.522 113.056 114.554 0.040 0.000 3.251 66 T HA 0.199 4.569 4.350 0.032 0.000 0.259 66 T C 0.031 174.751 174.700 0.034 0.000 0.998 66 T CA 0.401 62.526 62.100 0.042 0.000 0.905 66 T CB -0.490 68.401 68.868 0.038 0.000 1.067 66 T HN 0.656 nan 8.240 nan 0.000 0.569 67 D N 0.323 120.742 120.400 0.031 0.000 2.336 67 D HA 0.317 4.976 4.640 0.032 0.000 0.228 67 D C 1.581 177.895 176.300 0.023 0.000 1.120 67 D CA 0.157 54.171 54.000 0.024 0.000 0.839 67 D CB -0.533 40.279 40.800 0.021 0.000 0.932 67 D HN 0.523 nan 8.370 nan 0.000 0.509 68 G N -1.017 107.800 108.800 0.028 0.000 2.179 68 G HA2 -0.242 3.738 3.960 0.032 0.000 0.220 68 G HA3 -0.242 3.738 3.960 0.032 0.000 0.220 68 G C 0.333 175.248 174.900 0.025 0.000 0.990 68 G CA 0.002 45.117 45.100 0.024 0.000 0.646 68 G HN 0.429 nan 8.290 nan 0.000 0.517 69 S N 0.446 116.166 115.700 0.033 0.000 2.580 69 S HA 0.580 5.069 4.470 0.032 0.000 0.274 69 S C 1.082 175.711 174.600 0.050 0.000 1.329 69 S CA 0.466 58.688 58.200 0.036 0.000 1.036 69 S CB 0.845 64.068 63.200 0.038 0.000 0.919 69 S HN 1.289 nan 8.310 nan 0.000 0.515 70 G N 1.716 110.544 108.800 0.047 0.000 2.539 70 G HA2 0.387 4.366 3.960 0.032 0.000 0.258 70 G HA3 0.387 4.366 3.960 0.032 0.000 0.258 70 G C -0.560 174.405 174.900 0.109 0.000 1.202 70 G CA -0.408 44.730 45.100 0.064 0.000 0.851 70 G HN 0.613 nan 8.290 nan 0.000 0.556 71 T N 1.212 115.872 114.554 0.177 0.000 2.728 71 T HA 0.495 4.865 4.350 0.032 0.000 0.296 71 T C 0.732 175.538 174.700 0.176 0.000 0.940 71 T CA 0.020 62.243 62.100 0.205 0.000 1.013 71 T CB 0.958 70.005 68.868 0.298 0.000 0.912 71 T HN 0.812 nan 8.240 nan 0.000 0.484 72 A N 4.243 127.144 122.820 0.134 0.000 2.511 72 A HA 0.567 4.907 4.320 0.032 0.000 0.242 72 A C -0.085 177.586 177.584 0.145 0.000 1.069 72 A CA -0.219 51.884 52.037 0.110 0.000 0.763 72 A CB -0.438 18.607 19.000 0.075 0.000 1.001 72 A HN 0.813 nan 8.150 nan 0.000 0.498 73 L N -0.356 120.940 121.223 0.121 0.000 2.568 73 L HA 1.025 5.384 4.340 0.032 0.000 0.257 73 L C -0.155 176.769 176.870 0.090 0.000 1.024 73 L CA -0.179 54.753 54.840 0.154 0.000 0.854 73 L CB 1.465 43.633 42.059 0.181 0.000 1.460 73 L HN 1.049 nan 8.230 nan 0.000 0.409 74 G N -0.694 108.187 108.800 0.135 0.000 2.742 74 G HA2 0.652 4.631 3.960 0.032 0.000 0.296 74 G HA3 0.652 4.631 3.960 0.032 0.000 0.296 74 G C -2.339 172.702 174.900 0.235 0.000 1.436 74 G CA -0.290 44.853 45.100 0.072 0.000 0.928 74 G HN 1.289 nan 8.290 nan 0.000 0.520 75 W N -0.094 121.291 121.300 0.142 0.000 3.042 75 W HA 0.848 5.522 4.660 0.023 0.000 0.342 75 W C -1.040 175.624 176.519 0.242 0.000 1.240 75 W CA -1.363 56.062 57.345 0.132 0.000 1.166 75 W CB 1.115 30.601 29.460 0.042 0.000 1.469 75 W HN 0.583 nan 8.180 nan 0.000 0.579 76 T N 1.580 116.438 114.554 0.505 0.000 2.900 76 T HA 0.638 5.007 4.350 0.032 0.000 0.295 76 T C -1.589 173.315 174.700 0.340 0.000 1.044 76 T CA -0.599 61.706 62.100 0.341 0.000 0.995 76 T CB 1.871 70.833 68.868 0.156 0.000 1.072 76 T HN 0.439 nan 8.240 nan 0.000 0.473 77 V N 2.115 122.150 119.914 0.202 0.000 2.525 77 V HA 0.743 4.882 4.120 0.032 0.000 0.299 77 V C -0.222 175.587 176.094 -0.475 0.000 1.034 77 V CA -0.972 61.242 62.300 -0.144 0.000 0.863 77 V CB 1.581 33.215 31.823 -0.315 0.000 0.999 77 V HN 1.088 nan 8.190 nan 0.000 0.423 78 A N 4.340 126.949 122.820 -0.351 0.000 2.274 78 A HA 0.778 5.117 4.320 0.032 0.000 0.309 78 A C -0.455 176.891 177.584 -0.397 0.000 1.226 78 A CA -0.303 51.544 52.037 -0.317 0.000 0.853 78 A CB 0.109 19.052 19.000 -0.096 0.000 1.146 78 A HN 0.692 nan 8.150 nan 0.000 0.518 79 F N 2.106 121.929 119.950 -0.210 0.000 2.705 79 F HA 0.239 4.801 4.527 0.058 0.000 0.355 79 F C 0.964 176.714 175.800 -0.084 0.000 1.172 79 F CA 0.522 58.263 58.000 -0.433 0.000 1.332 79 F CB -0.046 38.636 39.000 -0.529 0.000 1.621 79 F HN 0.559 nan 8.300 nan 0.000 0.605 80 K N 1.845 122.378 120.400 0.222 0.000 2.378 80 K HA 0.483 4.822 4.320 0.032 0.000 0.252 80 K C -0.812 175.976 176.600 0.314 0.000 0.931 80 K CA -0.611 55.828 56.287 0.252 0.000 0.794 80 K CB 1.536 34.102 32.500 0.110 0.000 1.181 80 K HN 0.358 nan 8.250 nan 0.000 0.425 81 N N 1.540 120.379 118.700 0.232 0.000 3.479 81 N HA 0.205 4.964 4.740 0.032 0.000 0.336 81 N C -0.143 175.382 175.510 0.025 0.000 1.623 81 N CA -0.647 52.457 53.050 0.089 0.000 0.759 81 N CB -0.099 38.357 38.487 -0.051 0.000 2.016 81 N HN 0.445 nan 8.380 nan 0.000 0.637 82 N N -1.581 117.084 118.700 -0.058 0.000 2.512 82 N HA 0.074 4.834 4.740 0.032 0.000 0.183 82 N C 0.298 175.534 175.510 -0.458 0.000 1.073 82 N CA 0.848 53.733 53.050 -0.274 0.000 0.911 82 N CB -0.243 38.000 38.487 -0.408 0.000 0.964 82 N HN 0.461 nan 8.380 nan 0.000 0.447 83 Y N -0.366 119.919 120.300 -0.025 0.000 2.422 83 Y HA 0.328 4.892 4.550 0.023 0.000 0.291 83 Y C 0.751 176.656 175.900 0.007 0.000 1.144 83 Y CA 0.103 58.195 58.100 -0.014 0.000 1.208 83 Y CB 0.429 38.871 38.460 -0.030 0.000 1.195 83 Y HN -0.238 nan 8.280 nan 0.000 0.535 84 R N 0.198 120.810 120.500 0.187 0.000 2.854 84 R HA 0.425 4.784 4.340 0.032 0.000 0.271 84 R C -1.410 174.958 176.300 0.114 0.000 0.994 84 R CA -0.922 55.266 56.100 0.146 0.000 0.945 84 R CB 1.423 31.848 30.300 0.207 0.000 1.194 84 R HN -0.114 nan 8.270 nan 0.000 0.476 85 N N -0.011 118.696 118.700 0.011 0.000 2.519 85 N HA 0.299 5.058 4.740 0.032 0.000 0.291 85 N C -1.086 174.278 175.510 -0.242 0.000 1.107 85 N CA -0.281 52.701 53.050 -0.113 0.000 0.904 85 N CB 2.154 40.485 38.487 -0.259 0.000 1.500 85 N HN 0.708 nan 8.380 nan 0.000 0.510 86 A N 2.102 124.842 122.820 -0.134 0.000 2.308 86 A HA 0.189 4.529 4.320 0.032 0.000 0.217 86 A C -0.036 177.519 177.584 -0.048 0.000 1.216 86 A CA 0.110 52.079 52.037 -0.113 0.000 0.864 86 A CB -0.430 18.521 19.000 -0.081 0.000 0.902 86 A HN 0.789 nan 8.150 nan 0.000 0.499 87 H N 0.380 119.480 119.070 0.051 0.000 2.756 87 H HA -0.147 4.429 4.556 0.033 0.000 0.315 87 H C 0.088 175.433 175.328 0.030 0.000 1.210 87 H CA 0.864 56.931 56.048 0.033 0.000 1.150 87 H CB -2.080 27.692 29.762 0.016 0.000 1.463 87 H HN 0.873 nan 8.280 nan 0.000 0.427 88 S N -1.664 114.118 115.700 0.137 0.000 2.547 88 S HA 0.891 5.380 4.470 0.032 0.000 0.270 88 S C -0.704 173.977 174.600 0.134 0.000 1.150 88 S CA -0.352 57.918 58.200 0.117 0.000 0.850 88 S CB 3.150 66.401 63.200 0.085 0.000 1.118 88 S HN 0.892 nan 8.310 nan 0.000 0.461 89 A N 1.209 124.071 122.820 0.070 0.000 2.498 89 A HA 0.913 5.252 4.320 0.032 0.000 0.298 89 A C -0.528 177.035 177.584 -0.036 0.000 1.075 89 A CA -0.825 51.202 52.037 -0.017 0.000 0.714 89 A CB 1.798 20.771 19.000 -0.045 0.000 1.299 89 A HN 0.923 nan 8.150 nan 0.000 0.407 90 T N 1.718 116.186 114.554 -0.144 0.000 2.841 90 T HA 0.679 5.048 4.350 0.032 0.000 0.283 90 T C -0.191 174.343 174.700 -0.277 0.000 1.000 90 T CA -0.226 61.702 62.100 -0.286 0.000 0.977 90 T CB 1.468 70.004 68.868 -0.553 0.000 0.979 90 T HN 0.975 nan 8.240 nan 0.000 0.446 91 T N 0.212 114.606 114.554 -0.267 0.000 2.823 91 T HA 0.642 5.012 4.350 0.032 0.000 0.279 91 T C -0.950 173.605 174.700 -0.243 0.000 0.998 91 T CA -0.869 61.156 62.100 -0.126 0.000 0.994 91 T CB 1.212 70.052 68.868 -0.046 0.000 0.960 91 T HN 0.542 nan 8.240 nan 0.000 0.448 92 W N 1.311 122.415 121.300 -0.327 0.000 2.632 92 W HA 0.598 5.268 4.660 0.017 0.000 0.328 92 W C -0.127 176.134 176.519 -0.431 0.000 1.044 92 W CA -0.877 56.201 57.345 -0.444 0.000 1.225 92 W CB 2.353 31.213 29.460 -1.001 0.000 1.396 92 W HN 0.659 nan 8.180 nan 0.000 0.499 93 S N 1.443 117.117 115.700 -0.043 0.000 2.594 93 S HA 0.845 5.334 4.470 0.032 0.000 0.296 93 S C -0.098 174.494 174.600 -0.013 0.000 1.124 93 S CA -0.017 58.158 58.200 -0.042 0.000 1.011 93 S CB 1.285 64.473 63.200 -0.020 0.000 1.016 93 S HN 0.777 nan 8.310 nan 0.000 0.485 94 G N 3.105 111.897 108.800 -0.012 0.000 2.450 94 G HA2 0.513 4.493 3.960 0.032 0.000 0.273 94 G HA3 0.513 4.493 3.960 0.032 0.000 0.273 94 G C -2.317 172.606 174.900 0.039 0.000 1.221 94 G CA -0.726 44.386 45.100 0.021 0.000 0.900 94 G HN 0.702 nan 8.290 nan 0.000 0.483 95 Q N -1.077 118.755 119.800 0.053 0.000 2.377 95 Q HA 0.539 4.898 4.340 0.032 0.000 0.279 95 Q C -1.794 174.263 176.000 0.095 0.000 1.049 95 Q CA -0.961 54.891 55.803 0.082 0.000 0.825 95 Q CB 2.885 31.667 28.738 0.073 0.000 1.401 95 Q HN 0.703 nan 8.270 nan 0.000 0.404 96 Y N 1.278 121.573 120.300 -0.009 0.000 2.359 96 Y HA 0.455 5.024 4.550 0.033 0.000 0.334 96 Y C -1.006 174.917 175.900 0.038 0.000 1.058 96 Y CA -0.514 57.572 58.100 -0.023 0.000 1.244 96 Y CB 0.956 39.389 38.460 -0.045 0.000 1.187 96 Y HN 0.470 nan 8.280 nan 0.000 0.510 97 V N 8.298 127.933 119.914 -0.465 0.000 2.275 97 V HA 0.391 4.531 4.120 0.032 0.000 0.272 97 V C 0.805 176.478 176.094 -0.700 0.000 1.028 97 V CA -0.249 61.805 62.300 -0.410 0.000 0.810 97 V CB 0.255 31.978 31.823 -0.168 0.000 1.043 97 V HN 1.076 nan 8.190 nan 0.000 0.453 98 G N 2.621 110.934 108.800 -0.811 0.000 2.570 98 G HA2 0.650 4.629 3.960 0.032 0.000 0.276 98 G HA3 0.650 4.629 3.960 0.032 0.000 0.276 98 G C 0.473 175.297 174.900 -0.126 0.000 1.346 98 G CA 0.515 45.348 45.100 -0.445 0.000 1.034 98 G HN 1.414 nan 8.290 nan 0.000 0.512 99 G N -1.952 106.848 108.800 0.000 0.000 2.337 99 G HA2 0.355 4.334 3.960 0.032 0.000 0.197 99 G HA3 0.355 4.334 3.960 0.032 0.000 0.197 99 G C 1.127 176.042 174.900 0.024 0.000 1.238 99 G CA 0.876 45.983 45.100 0.013 0.000 1.119 99 G HN 1.661 nan 8.290 nan 0.000 0.514 100 A N -0.319 122.512 122.820 0.017 0.000 1.902 100 A HA 0.315 4.654 4.320 0.032 0.000 0.217 100 A C 1.415 179.014 177.584 0.024 0.000 1.181 100 A CA 2.735 54.784 52.037 0.020 0.000 0.623 100 A CB -0.240 18.769 19.000 0.016 0.000 0.818 100 A HN 1.258 nan 8.150 nan 0.000 0.443 101 E N -0.638 119.577 120.200 0.025 0.000 3.037 101 E HA 0.551 4.920 4.350 0.032 0.000 0.220 101 E C -0.289 176.346 176.600 0.057 0.000 1.142 101 E CA 0.044 56.468 56.400 0.040 0.000 0.888 101 E CB 0.304 30.028 29.700 0.039 0.000 1.329 101 E HN 0.523 nan 8.360 nan 0.000 0.409 102 A N 3.227 126.091 122.820 0.074 0.000 2.608 102 A HA 0.257 4.597 4.320 0.032 0.000 0.239 102 A C -0.220 177.527 177.584 0.272 0.000 1.018 102 A CA 0.511 52.620 52.037 0.121 0.000 0.766 102 A CB 0.029 19.198 19.000 0.282 0.000 0.928 102 A HN 0.540 nan 8.150 nan 0.000 0.512 103 R N 0.887 121.488 120.500 0.168 0.000 2.680 103 R HA 0.738 5.097 4.340 0.032 0.000 0.269 103 R C -1.420 174.921 176.300 0.069 0.000 1.026 103 R CA -0.693 55.574 56.100 0.278 0.000 0.889 103 R CB 0.664 31.070 30.300 0.176 0.000 1.241 103 R HN 0.437 nan 8.270 nan 0.000 0.463 104 I N 1.748 122.358 120.570 0.067 0.000 2.382 104 I HA 0.393 4.582 4.170 0.032 0.000 0.286 104 I C -0.676 175.548 176.117 0.179 0.000 1.002 104 I CA -0.961 60.344 61.300 0.009 0.000 1.135 104 I CB 1.755 39.599 38.000 -0.261 0.000 1.288 104 I HN 0.428 nan 8.210 nan 0.000 0.448 105 N N 5.063 123.837 118.700 0.123 0.000 2.426 105 N HA 0.468 5.228 4.740 0.032 0.000 0.275 105 N C -0.337 175.265 175.510 0.152 0.000 1.019 105 N CA -0.155 52.976 53.050 0.134 0.000 0.941 105 N CB 2.057 40.588 38.487 0.073 0.000 1.123 105 N HN 0.680 nan 8.380 nan 0.000 0.486 106 T N -1.090 113.595 114.554 0.218 0.000 2.883 106 T HA 0.437 4.806 4.350 0.032 0.000 0.296 106 T C -0.751 174.075 174.700 0.209 0.000 1.117 106 T CA -0.941 61.290 62.100 0.218 0.000 1.006 106 T CB 2.259 71.344 68.868 0.363 0.000 1.191 106 T HN 0.153 nan 8.240 nan 0.000 0.508 107 Q N 1.142 121.014 119.800 0.121 0.000 2.342 107 Q HA 0.445 4.805 4.340 0.032 0.000 0.267 107 Q C -1.005 174.997 176.000 0.004 0.000 1.038 107 Q CA -0.700 55.106 55.803 0.005 0.000 0.832 107 Q CB 2.532 31.232 28.738 -0.065 0.000 1.323 107 Q HN 0.890 nan 8.270 nan 0.000 0.448 108 W N 2.033 123.258 121.300 -0.125 0.000 2.962 108 W HA 0.727 5.410 4.660 0.038 0.000 0.341 108 W C -1.883 174.477 176.519 -0.264 0.000 1.155 108 W CA -1.047 56.092 57.345 -0.342 0.000 1.165 108 W CB 0.812 29.828 29.460 -0.740 0.000 1.435 108 W HN 0.396 nan 8.180 nan 0.000 0.546 109 L N 3.603 124.886 121.223 0.099 0.000 2.376 109 L HA 0.368 4.728 4.340 0.032 0.000 0.275 109 L C -0.873 176.059 176.870 0.104 0.000 0.987 109 L CA -0.920 53.970 54.840 0.083 0.000 0.828 109 L CB 1.736 43.784 42.059 -0.018 0.000 1.249 109 L HN 0.271 nan 8.230 nan 0.000 0.409 110 L N 3.262 124.610 121.223 0.208 0.000 2.287 110 L HA 0.656 5.016 4.340 0.032 0.000 0.287 110 L C -0.345 176.551 176.870 0.044 0.000 1.022 110 L CA 0.370 55.252 54.840 0.071 0.000 0.814 110 L CB 1.645 43.743 42.059 0.065 0.000 1.217 110 L HN 0.485 nan 8.230 nan 0.000 0.420 111 T N 3.261 117.823 114.554 0.014 0.000 2.829 111 T HA 0.655 5.024 4.350 0.032 0.000 0.280 111 T C -0.306 174.400 174.700 0.010 0.000 0.999 111 T CA -0.521 61.581 62.100 0.004 0.000 0.983 111 T CB 1.367 70.233 68.868 -0.003 0.000 0.968 111 T HN 0.659 nan 8.240 nan 0.000 0.446 112 S N 0.958 116.656 115.700 -0.004 0.000 2.638 112 S HA 0.714 5.204 4.470 0.032 0.000 0.298 112 S C 0.622 175.221 174.600 -0.003 0.000 1.111 112 S CA -0.996 57.210 58.200 0.010 0.000 1.027 112 S CB 1.496 64.697 63.200 0.001 0.000 1.064 112 S HN 0.932 nan 8.310 nan 0.000 0.525 113 G N 1.565 110.372 108.800 0.012 0.000 2.378 113 G HA2 0.469 4.448 3.960 0.032 0.000 0.255 113 G HA3 0.469 4.448 3.960 0.032 0.000 0.255 113 G C -0.009 174.864 174.900 -0.045 0.000 1.270 113 G CA -0.217 44.870 45.100 -0.021 0.000 0.876 113 G HN 0.726 nan 8.290 nan 0.000 0.521 114 T N -1.171 113.353 114.554 -0.050 0.000 2.901 114 T HA 0.710 5.080 4.350 0.032 0.000 0.293 114 T C 0.510 175.184 174.700 -0.043 0.000 1.084 114 T CA -0.238 61.828 62.100 -0.057 0.000 1.008 114 T CB 1.406 70.228 68.868 -0.077 0.000 1.170 114 T HN 0.801 nan 8.240 nan 0.000 0.509 115 T N -0.253 114.280 114.554 -0.036 0.000 2.802 115 T HA 0.367 4.736 4.350 0.032 0.000 0.305 115 T C -0.065 174.632 174.700 -0.005 0.000 1.053 115 T CA -0.421 61.668 62.100 -0.018 0.000 1.058 115 T CB 0.068 68.932 68.868 -0.007 0.000 0.988 115 T HN 0.618 nan 8.240 nan 0.000 0.539 116 E N 0.536 120.741 120.200 0.009 0.000 2.206 116 E HA 0.593 4.962 4.350 0.032 0.000 0.244 116 E C 0.398 177.026 176.600 0.046 0.000 1.055 116 E CA -0.084 56.331 56.400 0.025 0.000 0.970 116 E CB 0.098 29.811 29.700 0.021 0.000 1.256 116 E HN 0.792 nan 8.360 nan 0.000 0.456 117 A N 2.222 125.082 122.820 0.065 0.000 1.784 117 A HA 0.122 4.461 4.320 0.032 0.000 0.185 117 A C 1.124 178.797 177.584 0.148 0.000 1.964 117 A CA -0.186 51.911 52.037 0.101 0.000 1.540 117 A CB 0.075 19.117 19.000 0.069 0.000 1.588 117 A HN 0.359 nan 8.150 nan 0.000 0.320 118 N N 0.290 119.019 118.700 0.048 0.000 2.236 118 N HA 0.290 5.049 4.740 0.032 0.000 0.196 118 N C 1.506 176.905 175.510 -0.186 0.000 1.114 118 N CA 0.485 53.496 53.050 -0.065 0.000 0.859 118 N CB 0.367 38.796 38.487 -0.096 0.000 0.982 118 N HN 0.462 nan 8.380 nan 0.000 0.493 119 A N 1.684 124.485 122.820 -0.032 0.000 1.986 119 A HA -0.164 4.175 4.320 0.032 0.000 0.220 119 A C 1.863 179.432 177.584 -0.024 0.000 1.171 119 A CA 1.021 53.043 52.037 -0.025 0.000 0.640 119 A CB -0.836 18.188 19.000 0.040 0.000 0.811 119 A HN 0.714 nan 8.150 nan 0.000 0.451 120 W N 0.927 122.226 121.300 -0.002 0.000 2.465 120 W HA -0.042 4.639 4.660 0.036 0.000 0.268 120 W C 0.632 177.150 176.519 -0.002 0.000 1.242 120 W CA 1.087 58.430 57.345 -0.003 0.000 1.248 120 W CB -0.473 28.985 29.460 -0.004 0.000 1.118 120 W HN 0.495 nan 8.180 nan 0.000 0.587 121 K N 1.216 121.024 120.400 -0.987 0.000 2.832 121 K HA 0.285 4.624 4.320 0.032 0.000 0.211 121 K C 0.979 177.305 176.600 -0.457 0.000 1.112 121 K CA 0.446 56.181 56.287 -0.919 0.000 1.108 121 K CB 0.123 31.665 32.500 -1.596 0.000 0.899 121 K HN -0.044 nan 8.250 nan 0.000 0.464 122 S N -0.882 114.658 115.700 -0.268 0.000 2.548 122 S HA 0.049 4.539 4.470 0.032 0.000 0.215 122 S C 0.272 174.817 174.600 -0.091 0.000 0.976 122 S CA -0.207 57.899 58.200 -0.156 0.000 0.908 122 S CB 0.061 63.199 63.200 -0.104 0.000 0.781 122 S HN 0.186 nan 8.310 nan 0.000 0.519 123 T N 2.533 117.042 114.554 -0.075 0.000 2.847 123 T HA 0.542 4.912 4.350 0.032 0.000 0.291 123 T C -0.754 173.936 174.700 -0.017 0.000 0.998 123 T CA -0.539 61.543 62.100 -0.029 0.000 0.967 123 T CB 1.349 70.205 68.868 -0.020 0.000 0.954 123 T HN 0.208 nan 8.240 nan 0.000 0.441 124 L N 2.968 124.209 121.223 0.030 0.000 2.343 124 L HA 0.801 5.160 4.340 0.032 0.000 0.275 124 L C -0.154 176.699 176.870 -0.029 0.000 1.056 124 L CA -0.965 53.902 54.840 0.046 0.000 0.804 124 L CB 1.648 43.815 42.059 0.179 0.000 1.203 124 L HN 0.320 nan 8.230 nan 0.000 0.440 125 V N 1.411 121.177 119.914 -0.246 0.000 2.823 125 V HA 0.995 5.134 4.120 0.032 0.000 0.312 125 V C -0.178 175.329 176.094 -0.978 0.000 1.072 125 V CA 0.121 62.086 62.300 -0.558 0.000 0.937 125 V CB 1.919 33.550 31.823 -0.320 0.000 1.013 125 V HN 0.889 nan 8.190 nan 0.000 0.430 126 G N 3.430 111.284 108.800 -1.577 0.000 2.488 126 G HA2 0.610 4.589 3.960 0.032 0.000 0.301 126 G HA3 0.610 4.589 3.960 0.032 0.000 0.301 126 G C -1.703 172.486 174.900 -1.185 0.000 1.339 126 G CA -0.169 44.101 45.100 -1.384 0.000 0.803 126 G HN 1.571 nan 8.290 nan 0.000 0.482 127 H N -1.449 117.321 119.070 -0.500 0.000 2.851 127 H HA 0.843 5.418 4.556 0.033 0.000 0.372 127 H C -1.818 173.651 175.328 0.235 0.000 1.158 127 H CA -0.922 55.062 56.048 -0.106 0.000 1.159 127 H CB 2.909 32.624 29.762 -0.078 0.000 1.757 127 H HN 0.362 nan 8.280 nan 0.000 0.546 128 D N 1.060 121.668 120.400 0.347 0.000 2.671 128 D HA 0.377 5.036 4.640 0.032 0.000 0.232 128 D C -0.863 175.433 176.300 -0.005 0.000 1.114 128 D CA -0.449 53.635 54.000 0.139 0.000 0.858 128 D CB 2.798 43.722 40.800 0.207 0.000 1.544 128 D HN 0.663 nan 8.370 nan 0.000 0.471 129 T N 1.978 116.412 114.554 -0.200 0.000 2.812 129 T HA 0.505 4.874 4.350 0.032 0.000 0.282 129 T C -0.668 173.866 174.700 -0.277 0.000 0.990 129 T CA -0.406 61.636 62.100 -0.096 0.000 0.960 129 T CB 0.337 69.231 68.868 0.044 0.000 0.948 129 T HN 0.074 nan 8.240 nan 0.000 0.438 130 F N 2.334 122.356 119.950 0.119 0.000 2.469 130 F HA 0.622 5.170 4.527 0.034 0.000 0.332 130 F C 1.045 177.099 175.800 0.423 0.000 1.103 130 F CA -0.783 57.340 58.000 0.205 0.000 0.979 130 F CB 1.928 40.956 39.000 0.046 0.000 1.137 130 F HN 0.496 nan 8.300 nan 0.000 0.463 131 T N -1.512 113.409 114.554 0.611 0.000 2.916 131 T HA 0.412 4.782 4.350 0.032 0.000 0.292 131 T C 0.293 175.215 174.700 0.370 0.000 1.064 131 T CA -1.018 61.387 62.100 0.508 0.000 1.011 131 T CB 2.044 71.079 68.868 0.278 0.000 1.152 131 T HN 0.608 nan 8.240 nan 0.000 0.510 132 K N 0.447 120.852 120.400 0.007 0.000 2.487 132 K HA 0.263 4.603 4.320 0.032 0.000 0.192 132 K C 0.635 177.309 176.600 0.123 0.000 1.027 132 K CA -0.080 56.103 56.287 -0.174 0.000 1.054 132 K CB 0.041 32.250 32.500 -0.484 0.000 0.824 132 K HN 0.393 nan 8.250 nan 0.000 0.510 133 V N 0.000 119.999 119.914 0.141 0.000 2.409 133 V HA 0.000 4.139 4.120 0.032 0.000 0.244 133 V CA 0.000 62.329 62.300 0.049 0.000 1.235 133 V CB 0.000 31.838 31.823 0.025 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556