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 3hae_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.280 176.300 -0.033 0.000 1.140 0 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 I N 2.941 123.459 120.570 -0.086 0.000 2.322 1 I HA 0.334 4.504 4.170 0.001 0.000 0.292 1 I C 0.282 176.385 176.117 -0.024 0.000 1.060 1 I CA 0.142 61.396 61.300 -0.077 0.000 1.309 1 I CB 0.671 38.591 38.000 -0.133 0.000 1.415 1 I HN 0.688 nan 8.210 nan 0.000 0.492 2 Q N 6.187 126.018 119.800 0.051 0.000 2.235 2 Q HA 0.606 4.947 4.340 0.001 0.000 0.256 2 Q C -0.514 175.589 176.000 0.171 0.000 0.951 2 Q CA -0.801 55.087 55.803 0.143 0.000 0.890 2 Q CB 2.455 31.259 28.738 0.110 0.000 1.279 2 Q HN 0.430 nan 8.270 nan 0.000 0.444 3 R N 0.738 121.407 120.500 0.283 0.000 2.502 3 R HA 0.233 4.574 4.340 0.001 0.000 0.298 3 R C -0.963 175.530 176.300 0.322 0.000 1.018 3 R CA -0.390 55.863 56.100 0.256 0.000 0.899 3 R CB 2.054 32.497 30.300 0.237 0.000 1.181 3 R HN 0.515 nan 8.270 nan 0.000 0.444 4 T N 4.625 119.321 114.554 0.236 0.000 2.853 4 T HA 0.165 4.516 4.350 0.001 0.000 0.298 4 T C -1.933 172.891 174.700 0.207 0.000 0.978 4 T CA -1.256 60.985 62.100 0.235 0.000 1.152 4 T CB 0.446 69.409 68.868 0.157 0.000 0.914 4 T HN 0.294 nan 8.240 nan 0.000 0.539 5 P HA 0.090 nan 4.420 nan 0.000 0.263 5 P C -0.572 176.794 177.300 0.110 0.000 1.195 5 P CA 0.062 63.255 63.100 0.155 0.000 0.762 5 P CB 0.333 31.995 31.700 -0.063 0.000 0.799 6 K N 3.928 124.400 120.400 0.119 0.000 2.205 6 K HA 0.491 4.812 4.320 0.001 0.000 0.279 6 K C 0.150 176.801 176.600 0.086 0.000 1.027 6 K CA -0.593 55.749 56.287 0.091 0.000 0.932 6 K CB 0.992 33.545 32.500 0.088 0.000 1.032 6 K HN 0.462 nan 8.250 nan 0.000 0.466 7 I N 2.840 123.466 120.570 0.095 0.000 2.439 7 I HA 0.156 4.326 4.170 0.001 0.000 0.285 7 I C -0.487 175.737 176.117 0.178 0.000 1.021 7 I CA -0.552 60.818 61.300 0.116 0.000 1.091 7 I CB 1.783 39.829 38.000 0.078 0.000 1.242 7 I HN 0.416 nan 8.210 nan 0.000 0.439 8 Q N 4.806 124.777 119.800 0.284 0.000 2.345 8 Q HA 0.718 5.059 4.340 0.001 0.000 0.268 8 Q C -1.251 175.041 176.000 0.486 0.000 1.054 8 Q CA -0.889 55.120 55.803 0.343 0.000 0.835 8 Q CB 3.737 32.651 28.738 0.292 0.000 1.339 8 Q HN 0.456 nan 8.270 nan 0.000 0.447 9 V N 3.537 123.747 119.914 0.495 0.000 2.524 9 V HA 0.692 4.813 4.120 0.001 0.000 0.297 9 V C -2.075 174.386 176.094 0.611 0.000 1.035 9 V CA -0.265 62.286 62.300 0.418 0.000 0.867 9 V CB 0.925 32.903 31.823 0.258 0.000 1.004 9 V HN 0.766 nan 8.190 nan 0.000 0.426 10 Y N 2.474 122.906 120.300 0.220 0.000 2.638 10 Y HA 0.832 5.384 4.550 0.002 0.000 0.335 10 Y C -0.282 175.689 175.900 0.118 0.000 1.155 10 Y CA -0.987 57.308 58.100 0.324 0.000 1.046 10 Y CB 0.768 39.362 38.460 0.224 0.000 1.303 10 Y HN 0.636 nan 8.280 nan 0.000 0.460 11 S N 1.159 117.060 115.700 0.335 0.000 2.584 11 S HA 0.339 4.810 4.470 0.001 0.000 0.273 11 S C 0.892 175.603 174.600 0.185 0.000 1.311 11 S CA -0.670 57.639 58.200 0.182 0.000 1.034 11 S CB 1.840 65.278 63.200 0.397 0.000 0.939 11 S HN 0.966 nan 8.310 nan 0.000 0.513 12 R N 0.755 121.305 120.500 0.084 0.000 2.189 12 R HA -0.018 4.323 4.340 0.001 0.000 0.218 12 R C -0.263 175.895 176.300 -0.237 0.000 1.074 12 R CA 0.903 56.946 56.100 -0.095 0.000 0.991 12 R CB -0.004 30.161 30.300 -0.224 0.000 0.883 12 R HN 0.746 nan 8.270 nan 0.000 0.457 13 H N 0.388 119.565 119.070 0.179 0.000 2.637 13 H HA 0.315 4.871 4.556 0.000 0.000 0.363 13 H C -2.419 173.009 175.328 0.167 0.000 1.131 13 H CA -2.698 53.437 56.048 0.144 0.000 1.183 13 H CB 1.831 31.668 29.762 0.123 0.000 1.637 13 H HN 0.018 nan 8.280 nan 0.000 0.531 14 P HA -0.094 nan 4.420 nan 0.000 0.257 14 P C -0.387 177.045 177.300 0.220 0.000 1.153 14 P CA 0.326 63.552 63.100 0.210 0.000 0.762 14 P CB 0.059 31.848 31.700 0.148 0.000 0.743 15 A N 3.630 126.607 122.820 0.262 0.000 2.409 15 A HA 0.149 4.470 4.320 0.001 0.000 0.267 15 A C 0.465 178.143 177.584 0.157 0.000 1.127 15 A CA -0.197 51.996 52.037 0.260 0.000 0.795 15 A CB -0.166 19.131 19.000 0.494 0.000 1.061 15 A HN 0.567 nan 8.150 nan 0.000 0.502 16 E N 3.124 123.374 120.200 0.083 0.000 2.256 16 E HA 0.085 4.436 4.350 0.001 0.000 0.243 16 E C -0.626 175.985 176.600 0.019 0.000 0.925 16 E CA -0.666 55.761 56.400 0.046 0.000 0.748 16 E CB 0.176 29.890 29.700 0.023 0.000 1.206 16 E HN 0.728 nan 8.360 nan 0.000 0.428 17 N N 2.629 121.356 118.700 0.045 0.000 1.960 17 N HA -0.192 4.548 4.740 0.001 0.000 0.295 17 N C 0.721 176.232 175.510 0.002 0.000 1.364 17 N CA 1.826 54.898 53.050 0.037 0.000 0.887 17 N CB 0.146 38.666 38.487 0.055 0.000 1.226 17 N HN 0.887 nan 8.380 nan 0.000 0.492 18 G N 2.081 110.863 108.800 -0.030 0.000 2.391 18 G HA2 -0.212 3.749 3.960 0.001 0.000 0.204 18 G HA3 -0.212 3.749 3.960 0.001 0.000 0.204 18 G C -0.440 174.413 174.900 -0.078 0.000 1.012 18 G CA -0.296 44.779 45.100 -0.042 0.000 0.651 18 G HN 0.509 nan 8.290 nan 0.000 0.494 19 K N 1.433 121.778 120.400 -0.093 0.000 2.159 19 K HA 0.710 5.031 4.320 0.001 0.000 0.266 19 K C 0.023 176.524 176.600 -0.165 0.000 0.975 19 K CA -0.510 55.716 56.287 -0.101 0.000 0.865 19 K CB 1.674 34.135 32.500 -0.065 0.000 1.087 19 K HN 0.206 nan 8.250 nan 0.000 0.446 20 S N 2.317 117.923 115.700 -0.157 0.000 2.562 20 S HA 0.203 4.674 4.470 0.001 0.000 0.281 20 S C -0.019 174.485 174.600 -0.160 0.000 1.333 20 S CA -0.099 57.976 58.200 -0.207 0.000 1.052 20 S CB 0.064 63.162 63.200 -0.169 0.000 0.884 20 S HN 0.659 nan 8.310 nan 0.000 0.506 21 N N 1.480 120.053 118.700 -0.212 0.000 3.364 21 N HA 0.450 5.191 4.740 0.001 0.000 0.294 21 N C -2.112 173.406 175.510 0.015 0.000 1.562 21 N CA -0.505 52.558 53.050 0.022 0.000 0.862 21 N CB 0.704 39.185 38.487 -0.011 0.000 1.691 21 N HN 0.480 nan 8.380 nan 0.000 0.572 22 F N 0.821 120.907 119.950 0.228 0.000 2.532 22 F HA 0.523 5.049 4.527 -0.002 0.000 0.321 22 F C 0.065 175.898 175.800 0.055 0.000 1.089 22 F CA -0.783 57.327 58.000 0.184 0.000 0.926 22 F CB 1.486 40.531 39.000 0.074 0.000 1.168 22 F HN 0.215 nan 8.300 nan 0.000 0.459 23 L N 4.139 125.265 121.223 -0.161 0.000 2.295 23 L HA 0.549 4.890 4.340 0.001 0.000 0.285 23 L C -0.952 175.690 176.870 -0.379 0.000 1.035 23 L CA -0.352 54.054 54.840 -0.724 0.000 0.806 23 L CB 0.526 41.574 42.059 -1.685 0.000 1.214 23 L HN 0.473 nan 8.230 nan 0.000 0.426 24 N N 3.424 121.846 118.700 -0.463 0.000 2.314 24 N HA 0.521 5.262 4.740 0.001 0.000 0.304 24 N C -1.412 173.881 175.510 -0.363 0.000 1.073 24 N CA -0.317 52.493 53.050 -0.400 0.000 0.822 24 N CB 1.912 39.928 38.487 -0.786 0.000 1.280 24 N HN 0.742 nan 8.380 nan 0.000 0.489 25 c N 3.261 121.822 118.600 -0.066 0.000 2.381 25 c HA 0.478 5.049 4.570 0.001 0.000 0.328 25 c C -1.042 173.232 174.090 0.307 0.000 1.190 25 c CA -0.891 55.487 56.329 0.083 0.000 1.369 25 c CB -0.880 41.660 42.510 0.051 0.000 2.029 25 c HN 0.683 nan 8.230 nan 0.000 0.448 26 Y N 6.517 126.980 120.300 0.271 0.000 2.425 26 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 26 Y C 0.149 176.218 175.900 0.282 0.000 0.976 26 Y CA -0.426 57.871 58.100 0.328 0.000 1.190 26 Y CB 1.102 39.809 38.460 0.411 0.000 1.136 26 Y HN 0.785 nan 8.280 nan 0.000 0.517 27 V N 3.746 123.688 119.914 0.046 0.000 2.384 27 V HA 0.876 4.996 4.120 0.001 0.000 0.287 27 V C -0.490 175.627 176.094 0.039 0.000 1.020 27 V CA -0.404 61.916 62.300 0.033 0.000 0.850 27 V CB 0.756 32.594 31.823 0.026 0.000 0.987 27 V HN 0.752 nan 8.190 nan 0.000 0.436 28 S N 2.235 117.934 115.700 -0.003 0.000 2.595 28 S HA 0.915 5.385 4.470 0.001 0.000 0.281 28 S C 0.564 175.258 174.600 0.157 0.000 1.117 28 S CA -0.141 58.082 58.200 0.038 0.000 0.873 28 S CB 1.523 64.581 63.200 -0.238 0.000 1.108 28 S HN 2.609 nan 8.310 nan 0.000 0.477 29 G N 0.358 109.211 108.800 0.089 0.000 2.130 29 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 29 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 29 G C -0.347 174.657 174.900 0.174 0.000 0.999 29 G CA 0.126 45.287 45.100 0.102 0.000 0.686 29 G HN 1.658 nan 8.290 nan 0.000 0.515 30 F N -0.659 119.379 119.950 0.146 0.000 2.480 30 F HA 0.900 5.427 4.527 -0.000 0.000 0.329 30 F C -0.277 175.736 175.800 0.356 0.000 1.091 30 F CA -1.831 56.255 58.000 0.144 0.000 0.972 30 F CB 1.463 40.348 39.000 -0.191 0.000 1.150 30 F HN 0.165 nan 8.300 nan 0.000 0.467 31 H N 2.945 122.339 119.070 0.540 0.000 2.947 31 H HA 0.466 5.023 4.556 0.002 0.000 0.354 31 H C -2.887 172.732 175.328 0.485 0.000 1.085 31 H CA -1.872 54.475 56.048 0.499 0.000 1.253 31 H CB 2.971 32.879 29.762 0.244 0.000 1.757 31 H HN 0.503 nan 8.280 nan 0.000 0.523 32 P HA 0.086 nan 4.420 nan 0.000 0.279 32 P C 0.354 177.881 177.300 0.379 0.000 1.276 32 P CA -0.415 62.876 63.100 0.320 0.000 0.801 32 P CB 1.145 32.991 31.700 0.244 0.000 1.127 33 S N -2.142 113.523 115.700 -0.058 0.000 2.423 33 S HA -0.067 4.404 4.470 0.001 0.000 0.231 33 S C 0.764 175.395 174.600 0.051 0.000 1.014 33 S CA 0.566 58.602 58.200 -0.273 0.000 0.965 33 S CB -0.954 61.653 63.200 -0.990 0.000 0.785 33 S HN 0.410 nan 8.310 nan 0.000 0.495 34 D N 1.398 121.829 120.400 0.052 0.000 2.493 34 D HA 0.387 5.027 4.640 0.001 0.000 0.240 34 D C -0.529 175.833 176.300 0.103 0.000 1.142 34 D CA 0.598 54.625 54.000 0.046 0.000 0.872 34 D CB 0.420 41.229 40.800 0.016 0.000 1.173 34 D HN 0.357 nan 8.370 nan 0.000 0.467 35 I N 1.696 122.261 120.570 -0.009 0.000 2.908 35 I HA 0.149 4.320 4.170 0.001 0.000 0.300 35 I C -1.226 174.806 176.117 -0.142 0.000 1.385 35 I CA -0.607 60.624 61.300 -0.115 0.000 1.004 35 I CB 1.972 39.704 38.000 -0.447 0.000 1.309 35 I HN 0.169 nan 8.210 nan 0.000 0.449 36 E N 5.264 125.357 120.200 -0.179 0.000 2.145 36 E HA 0.507 4.858 4.350 0.001 0.000 0.262 36 E C -1.540 174.875 176.600 -0.308 0.000 0.883 36 E CA -0.590 55.695 56.400 -0.192 0.000 0.748 36 E CB 2.481 32.104 29.700 -0.127 0.000 1.140 36 E HN 0.230 nan 8.360 nan 0.000 0.417 37 V N 3.543 123.174 119.914 -0.472 0.000 2.540 37 V HA 0.368 4.488 4.120 0.001 0.000 0.302 37 V C -0.361 175.443 176.094 -0.482 0.000 1.035 37 V CA -0.856 61.040 62.300 -0.674 0.000 0.873 37 V CB 1.943 32.889 31.823 -1.462 0.000 0.992 37 V HN 0.619 nan 8.190 nan 0.000 0.428 38 D N 3.800 124.019 120.400 -0.302 0.000 2.457 38 D HA 0.630 5.270 4.640 0.001 0.000 0.240 38 D C -0.869 175.349 176.300 -0.135 0.000 1.041 38 D CA -0.330 53.566 54.000 -0.174 0.000 0.861 38 D CB 3.031 43.764 40.800 -0.112 0.000 1.394 38 D HN 0.299 nan 8.370 nan 0.000 0.473 39 L N 1.627 122.800 121.223 -0.082 0.000 2.322 39 L HA 0.504 4.845 4.340 0.001 0.000 0.281 39 L C -0.560 176.305 176.870 -0.008 0.000 1.014 39 L CA -0.716 54.095 54.840 -0.050 0.000 0.815 39 L CB 1.451 43.471 42.059 -0.065 0.000 1.247 39 L HN 0.107 nan 8.230 nan 0.000 0.421 40 L N 3.767 125.006 121.223 0.027 0.000 2.356 40 L HA 0.491 4.832 4.340 0.001 0.000 0.277 40 L C -0.338 176.548 176.870 0.027 0.000 0.996 40 L CA -0.499 54.353 54.840 0.019 0.000 0.822 40 L CB 1.991 44.050 42.059 -0.002 0.000 1.256 40 L HN 0.481 nan 8.230 nan 0.000 0.413 41 K N 3.826 124.195 120.400 -0.051 0.000 2.263 41 K HA 0.291 4.612 4.320 0.001 0.000 0.272 41 K C -0.273 176.188 176.600 -0.232 0.000 1.033 41 K CA -0.361 55.728 56.287 -0.330 0.000 0.884 41 K CB 0.484 32.843 32.500 -0.235 0.000 1.107 41 K HN 0.619 nan 8.250 nan 0.000 0.460 42 N N 3.379 121.924 118.700 -0.259 0.000 2.740 42 N HA -0.184 4.557 4.740 0.001 0.000 0.248 42 N C 0.459 175.923 175.510 -0.076 0.000 1.062 42 N CA 1.292 54.260 53.050 -0.137 0.000 0.704 42 N CB -1.779 36.638 38.487 -0.117 0.000 0.968 42 N HN 1.062 nan 8.380 nan 0.000 0.547 43 G N -1.451 107.313 108.800 -0.061 0.000 2.200 43 G HA2 -0.360 3.601 3.960 0.001 0.000 0.267 43 G HA3 -0.360 3.601 3.960 0.001 0.000 0.267 43 G C -0.165 174.715 174.900 -0.033 0.000 0.993 43 G CA 0.959 46.039 45.100 -0.034 0.000 0.701 43 G HN 0.522 nan 8.290 nan 0.000 0.524 44 E N -0.349 119.825 120.200 -0.043 0.000 2.204 44 E HA 0.379 4.729 4.350 0.001 0.000 0.276 44 E C 0.408 176.994 176.600 -0.024 0.000 0.974 44 E CA -0.936 55.445 56.400 -0.032 0.000 0.815 44 E CB 1.161 30.842 29.700 -0.032 0.000 1.119 44 E HN 0.344 nan 8.360 nan 0.000 0.393 45 R N 3.180 123.668 120.500 -0.019 0.000 2.248 45 R HA 0.210 4.551 4.340 0.001 0.000 0.337 45 R C 0.137 176.434 176.300 -0.006 0.000 1.085 45 R CA -0.261 55.829 56.100 -0.017 0.000 0.934 45 R CB -0.189 30.097 30.300 -0.023 0.000 1.034 45 R HN 0.449 nan 8.270 nan 0.000 0.465 46 I N 4.080 124.653 120.570 0.005 0.000 2.752 46 I HA -0.051 4.120 4.170 0.001 0.000 0.287 46 I C 1.309 177.427 176.117 0.002 0.000 1.188 46 I CA 0.479 61.788 61.300 0.015 0.000 1.427 46 I CB 0.678 38.695 38.000 0.029 0.000 1.365 46 I HN 0.672 nan 8.210 nan 0.000 0.585 47 E N 5.032 125.234 120.200 0.003 0.000 2.846 47 E HA 0.059 4.409 4.350 0.001 0.000 0.211 47 E C -0.019 176.581 176.600 0.000 0.000 0.975 47 E CA -0.159 56.241 56.400 0.000 0.000 1.211 47 E CB 0.194 29.892 29.700 -0.002 0.000 1.052 47 E HN 0.464 nan 8.360 nan 0.000 0.487 48 K N 1.180 121.579 120.400 -0.003 0.000 2.469 48 K HA 0.226 4.547 4.320 0.001 0.000 0.201 48 K C 0.233 176.816 176.600 -0.028 0.000 1.028 48 K CA -0.256 56.025 56.287 -0.010 0.000 1.170 48 K CB 0.726 33.222 32.500 -0.007 0.000 0.874 48 K HN 0.024 nan 8.250 nan 0.000 0.507 49 V N 1.796 121.698 119.914 -0.021 0.000 2.694 49 V HA -0.057 4.064 4.120 0.001 0.000 0.306 49 V C 0.591 176.646 176.094 -0.065 0.000 1.054 49 V CA 0.506 62.783 62.300 -0.038 0.000 1.161 49 V CB 0.554 32.393 31.823 0.027 0.000 0.916 49 V HN 0.257 nan 8.190 nan 0.000 0.490 50 E N 3.223 123.270 120.200 -0.256 0.000 2.312 50 E HA 0.557 4.908 4.350 0.001 0.000 0.267 50 E C -1.072 175.193 176.600 -0.559 0.000 0.894 50 E CA -0.749 55.425 56.400 -0.377 0.000 0.773 50 E CB 1.650 31.029 29.700 -0.534 0.000 1.241 50 E HN 0.949 nan 8.360 nan 0.000 0.432 51 H N -0.348 118.453 119.070 -0.448 0.000 2.946 51 H HA 0.475 5.033 4.556 0.002 0.000 0.365 51 H C -0.711 174.561 175.328 -0.094 0.000 1.197 51 H CA -0.835 54.968 56.048 -0.408 0.000 1.131 51 H CB 1.154 30.361 29.762 -0.926 0.000 1.849 51 H HN 0.503 nan 8.280 nan 0.000 0.555 52 S N 0.761 116.474 115.700 0.022 0.000 2.652 52 S HA 0.157 4.627 4.470 0.001 0.000 0.267 52 S C -0.179 174.391 174.600 -0.050 0.000 1.201 52 S CA -0.724 57.489 58.200 0.021 0.000 0.996 52 S CB 0.637 63.899 63.200 0.103 0.000 1.054 52 S HN 0.625 nan 8.310 nan 0.000 0.561 53 D N 0.966 121.340 120.400 -0.044 0.000 2.249 53 D HA 0.274 4.915 4.640 0.001 0.000 0.246 53 D C -0.164 176.099 176.300 -0.063 0.000 1.114 53 D CA -0.343 53.625 54.000 -0.053 0.000 0.854 53 D CB 1.153 41.919 40.800 -0.057 0.000 1.132 53 D HN 0.532 nan 8.370 nan 0.000 0.461 54 L N 2.496 123.697 121.223 -0.037 0.000 2.559 54 L HA 0.066 4.407 4.340 0.001 0.000 0.274 54 L C 0.048 176.841 176.870 -0.128 0.000 1.205 54 L CA 1.031 55.831 54.840 -0.068 0.000 0.907 54 L CB 0.346 42.379 42.059 -0.044 0.000 1.153 54 L HN 0.201 nan 8.230 nan 0.000 0.490 55 S N 3.688 119.190 115.700 -0.330 0.000 2.661 55 S HA 0.828 5.299 4.470 0.001 0.000 0.285 55 S C -0.872 173.486 174.600 -0.402 0.000 1.138 55 S CA -0.669 57.247 58.200 -0.475 0.000 0.855 55 S CB 0.853 63.681 63.200 -0.620 0.000 1.136 55 S HN 0.518 nan 8.310 nan 0.000 0.484 56 F N 0.077 119.974 119.950 -0.088 0.000 2.618 56 F HA 0.888 5.416 4.527 0.001 0.000 0.332 56 F C 0.239 176.160 175.800 0.201 0.000 1.061 56 F CA -0.937 57.050 58.000 -0.021 0.000 0.974 56 F CB 0.686 39.562 39.000 -0.207 0.000 1.310 56 F HN 0.440 nan 8.300 nan 0.000 0.491 57 S N -0.469 115.440 115.700 0.348 0.000 2.718 57 S HA 0.367 4.838 4.470 0.001 0.000 0.292 57 S C 0.748 175.340 174.600 -0.014 0.000 1.125 57 S CA -0.972 57.311 58.200 0.138 0.000 1.013 57 S CB 1.271 64.498 63.200 0.045 0.000 1.192 57 S HN 0.675 nan 8.310 nan 0.000 0.535 58 K N 0.778 121.103 120.400 -0.124 0.000 2.209 58 K HA -0.115 4.205 4.320 0.001 0.000 0.204 58 K C 0.762 177.080 176.600 -0.470 0.000 1.048 58 K CA 1.493 57.607 56.287 -0.289 0.000 0.940 58 K CB -0.188 32.196 32.500 -0.194 0.000 0.729 58 K HN 0.624 nan 8.250 nan 0.000 0.451 59 D N -2.062 118.178 120.400 -0.266 0.000 2.339 59 D HA -0.101 4.540 4.640 0.001 0.000 0.217 59 D C -0.224 176.068 176.300 -0.013 0.000 1.050 59 D CA -0.049 53.854 54.000 -0.161 0.000 0.856 59 D CB -0.341 40.440 40.800 -0.031 0.000 0.922 59 D HN 0.333 nan 8.370 nan 0.000 0.518 60 W N 0.387 121.625 121.300 -0.104 0.000 1.607 60 W HA -0.246 4.414 4.660 0.000 0.000 0.256 60 W C 0.040 176.348 176.519 -0.351 0.000 1.036 60 W CA 0.323 57.498 57.345 -0.284 0.000 0.431 60 W CB -2.505 26.750 29.460 -0.340 0.000 2.055 60 W HN 0.084 nan 8.180 nan 0.000 1.164 61 S N 0.212 115.899 115.700 -0.022 0.000 2.617 61 S HA 0.732 5.202 4.470 0.001 0.000 0.269 61 S C -0.324 174.135 174.600 -0.235 0.000 1.292 61 S CA -0.629 57.496 58.200 -0.124 0.000 1.010 61 S CB 1.278 64.484 63.200 0.009 0.000 0.944 61 S HN 0.048 nan 8.310 nan 0.000 0.536 62 F N 0.626 120.376 119.950 -0.334 0.000 2.450 62 F HA 0.618 5.147 4.527 0.002 0.000 0.328 62 F C -0.063 175.470 175.800 -0.445 0.000 1.068 62 F CA -0.844 56.874 58.000 -0.470 0.000 1.007 62 F CB 1.097 39.581 39.000 -0.860 0.000 1.251 62 F HN 0.732 nan 8.300 nan 0.000 0.492 63 Y N -0.418 119.860 120.300 -0.037 0.000 2.470 63 Y HA 0.817 5.368 4.550 0.002 0.000 0.341 63 Y C -2.060 173.939 175.900 0.165 0.000 1.021 63 Y CA -1.763 56.344 58.100 0.010 0.000 1.025 63 Y CB 1.014 39.441 38.460 -0.054 0.000 1.266 63 Y HN 0.420 nan 8.280 nan 0.000 0.448 64 L N 4.356 125.792 121.223 0.355 0.000 2.408 64 L HA 0.545 4.886 4.340 0.001 0.000 0.268 64 L C -1.263 175.844 176.870 0.394 0.000 0.986 64 L CA -1.105 53.917 54.840 0.304 0.000 0.820 64 L CB 2.286 44.511 42.059 0.276 0.000 1.303 64 L HN 0.719 nan 8.230 nan 0.000 0.411 65 L N 2.470 123.922 121.223 0.381 0.000 2.276 65 L HA 0.491 4.831 4.340 0.001 0.000 0.286 65 L C -1.166 175.899 176.870 0.324 0.000 1.061 65 L CA 0.231 55.337 54.840 0.443 0.000 0.807 65 L CB 0.473 42.750 42.059 0.364 0.000 1.177 65 L HN 0.277 nan 8.230 nan 0.000 0.429 66 Y N 5.632 126.094 120.300 0.270 0.000 2.342 66 Y HA 0.572 5.123 4.550 0.002 0.000 0.334 66 Y C -0.489 175.533 175.900 0.204 0.000 1.067 66 Y CA -0.166 58.047 58.100 0.188 0.000 1.128 66 Y CB 1.172 39.664 38.460 0.052 0.000 1.200 66 Y HN 0.607 nan 8.280 nan 0.000 0.464 67 Y N -0.839 119.535 120.300 0.123 0.000 2.597 67 Y HA 0.796 5.346 4.550 0.001 0.000 0.340 67 Y C -0.879 175.077 175.900 0.093 0.000 1.097 67 Y CA -1.178 56.956 58.100 0.058 0.000 1.037 67 Y CB 2.089 40.570 38.460 0.036 0.000 1.305 67 Y HN 0.546 nan 8.280 nan 0.000 0.463 68 T N 0.651 115.308 114.554 0.172 0.000 2.957 68 T HA 0.210 4.561 4.350 0.001 0.000 0.336 68 T C -1.740 172.999 174.700 0.066 0.000 1.462 68 T CA -0.674 61.475 62.100 0.083 0.000 1.073 68 T CB 1.655 70.501 68.868 -0.037 0.000 1.319 68 T HN 0.936 nan 8.240 nan 0.000 0.485 69 E N 2.485 122.640 120.200 -0.075 0.000 2.384 69 E HA 0.477 4.828 4.350 0.001 0.000 0.266 69 E C -0.568 175.996 176.600 -0.060 0.000 1.012 69 E CA -0.170 56.012 56.400 -0.364 0.000 0.901 69 E CB 0.304 29.769 29.700 -0.392 0.000 0.967 69 E HN 0.431 nan 8.360 nan 0.000 0.435 70 F N 0.567 120.302 119.950 -0.358 0.000 2.950 70 F HA 0.636 5.163 4.527 0.000 0.000 0.327 70 F C -1.347 174.329 175.800 -0.208 0.000 1.197 70 F CA -1.163 56.681 58.000 -0.261 0.000 0.954 70 F CB 1.237 40.025 39.000 -0.354 0.000 1.442 70 F HN 0.139 nan 8.300 nan 0.000 0.509 71 T N 1.497 115.672 114.554 -0.632 0.000 3.233 71 T HA 0.367 4.718 4.350 0.001 0.000 0.324 71 T C -3.042 171.398 174.700 -0.434 0.000 0.992 71 T CA -0.803 60.984 62.100 -0.521 0.000 1.414 71 T CB 0.546 69.292 68.868 -0.204 0.000 0.935 71 T HN 0.391 nan 8.240 nan 0.000 0.544 72 P HA 0.265 nan 4.420 nan 0.000 0.265 72 P C 0.125 177.446 177.300 0.036 0.000 1.193 72 P CA 0.137 63.128 63.100 -0.181 0.000 0.765 72 P CB 0.410 32.045 31.700 -0.109 0.000 0.823 73 T N -1.778 112.881 114.554 0.175 0.000 2.901 73 T HA 0.321 4.672 4.350 0.001 0.000 0.293 73 T C 1.063 175.859 174.700 0.160 0.000 1.084 73 T CA -0.637 61.540 62.100 0.128 0.000 1.008 73 T CB 1.805 70.731 68.868 0.097 0.000 1.170 73 T HN 0.263 nan 8.240 nan 0.000 0.509 74 E N 1.335 121.598 120.200 0.105 0.000 2.086 74 E HA -0.233 4.118 4.350 0.001 0.000 0.200 74 E C 1.637 178.295 176.600 0.097 0.000 1.012 74 E CA 1.909 58.364 56.400 0.091 0.000 0.812 74 E CB -0.135 29.599 29.700 0.057 0.000 0.743 74 E HN 0.709 nan 8.360 nan 0.000 0.453 75 K N -0.273 120.178 120.400 0.086 0.000 2.374 75 K HA 0.052 4.373 4.320 0.001 0.000 0.196 75 K C -0.466 176.171 176.600 0.061 0.000 1.023 75 K CA -0.044 56.279 56.287 0.061 0.000 1.103 75 K CB 0.439 32.962 32.500 0.037 0.000 0.848 75 K HN 0.103 nan 8.250 nan 0.000 0.528 76 D N 2.700 123.161 120.400 0.102 0.000 2.313 76 D HA 0.026 4.666 4.640 0.001 0.000 0.239 76 D C -0.377 175.957 176.300 0.057 0.000 1.142 76 D CA 0.120 54.139 54.000 0.032 0.000 0.847 76 D CB 1.119 41.955 40.800 0.060 0.000 1.082 76 D HN 0.095 nan 8.370 nan 0.000 0.480 77 E N 2.383 122.552 120.200 -0.051 0.000 2.373 77 E HA 0.158 4.509 4.350 0.001 0.000 0.267 77 E C -0.443 176.088 176.600 -0.115 0.000 1.032 77 E CA 0.154 56.562 56.400 0.014 0.000 0.889 77 E CB 0.852 30.545 29.700 -0.012 0.000 0.984 77 E HN 0.375 nan 8.360 nan 0.000 0.425 78 Y N -0.607 119.827 120.300 0.223 0.000 2.588 78 Y HA 0.576 5.127 4.550 0.001 0.000 0.343 78 Y C -0.375 175.615 175.900 0.149 0.000 1.065 78 Y CA -0.786 57.397 58.100 0.139 0.000 1.038 78 Y CB 2.480 40.983 38.460 0.071 0.000 1.297 78 Y HN 0.652 nan 8.280 nan 0.000 0.467 79 A N 0.808 123.775 122.820 0.245 0.000 2.573 79 A HA 0.508 4.829 4.320 0.001 0.000 0.299 79 A C -1.811 175.811 177.584 0.065 0.000 1.060 79 A CA -0.735 51.390 52.037 0.147 0.000 0.736 79 A CB 0.366 19.426 19.000 0.100 0.000 1.280 79 A HN 0.796 nan 8.150 nan 0.000 0.401 80 c N 1.509 120.140 118.600 0.052 0.000 2.401 80 c HA 0.880 5.450 4.570 0.001 0.000 0.365 80 c C 0.477 174.553 174.090 -0.024 0.000 1.250 80 c CA -0.163 56.163 56.329 -0.006 0.000 2.131 80 c CB 0.505 43.020 42.510 0.008 0.000 2.445 80 c HN 0.994 nan 8.230 nan 0.000 0.550 81 R N 3.938 124.393 120.500 -0.074 0.000 2.473 81 R HA 0.700 5.041 4.340 0.001 0.000 0.303 81 R C -2.024 174.202 176.300 -0.123 0.000 1.002 81 R CA -0.285 55.770 56.100 -0.075 0.000 0.884 81 R CB 1.034 31.297 30.300 -0.060 0.000 1.173 81 R HN 0.555 nan 8.270 nan 0.000 0.464 82 V N 4.515 124.363 119.914 -0.109 0.000 2.555 82 V HA 0.491 4.611 4.120 0.001 0.000 0.302 82 V C -0.388 175.648 176.094 -0.098 0.000 1.038 82 V CA -0.787 61.423 62.300 -0.150 0.000 0.887 82 V CB 1.847 33.573 31.823 -0.162 0.000 0.991 82 V HN 0.880 nan 8.190 nan 0.000 0.434 83 N N 2.260 120.901 118.700 -0.099 0.000 2.265 83 N HA 0.567 5.308 4.740 0.001 0.000 0.300 83 N C -1.632 173.889 175.510 0.018 0.000 1.148 83 N CA -0.516 52.512 53.050 -0.037 0.000 0.772 83 N CB 1.835 40.297 38.487 -0.041 0.000 1.434 83 N HN 0.906 nan 8.380 nan 0.000 0.481 84 H N 1.224 120.240 119.070 -0.089 0.000 3.093 84 H HA 0.027 4.583 4.556 0.001 0.000 0.312 84 H C 0.557 175.872 175.328 -0.023 0.000 1.213 84 H CA -0.540 55.463 56.048 -0.074 0.000 1.366 84 H CB 1.168 30.867 29.762 -0.104 0.000 1.998 84 H HN 0.308 nan 8.280 nan 0.000 0.522 85 V N 2.209 121.881 119.914 -0.403 0.000 2.511 85 V HA -0.292 3.829 4.120 0.001 0.000 0.257 85 V C 2.319 178.324 176.094 -0.148 0.000 1.088 85 V CA 2.563 64.707 62.300 -0.259 0.000 1.098 85 V CB -1.434 30.218 31.823 -0.284 0.000 0.674 85 V HN 0.858 nan 8.190 nan 0.000 0.470 86 T N -2.860 111.620 114.554 -0.125 0.000 3.081 86 T HA 0.270 4.621 4.350 0.001 0.000 0.255 86 T C 0.497 175.231 174.700 0.057 0.000 1.113 86 T CA 0.062 62.179 62.100 0.028 0.000 1.082 86 T CB -0.299 68.667 68.868 0.163 0.000 0.939 86 T HN 0.362 nan 8.240 nan 0.000 0.506 87 L N 1.807 123.063 121.223 0.054 0.000 2.375 87 L HA 0.496 4.837 4.340 0.001 0.000 0.268 87 L C 1.478 178.358 176.870 0.016 0.000 1.058 87 L CA -0.639 54.227 54.840 0.044 0.000 0.803 87 L CB 1.612 43.701 42.059 0.050 0.000 1.212 87 L HN 0.164 nan 8.230 nan 0.000 0.451 88 S N -1.295 114.413 115.700 0.014 0.000 2.505 88 S HA 0.224 4.694 4.470 0.001 0.000 0.216 88 S C 0.497 175.098 174.600 0.002 0.000 1.018 88 S CA -0.321 57.882 58.200 0.005 0.000 0.911 88 S CB 0.409 63.613 63.200 0.007 0.000 0.818 88 S HN 0.574 nan 8.310 nan 0.000 0.497 89 Q N 1.178 120.981 119.800 0.004 0.000 2.421 89 Q HA 0.559 4.900 4.340 0.001 0.000 0.280 89 Q C -3.183 172.816 176.000 -0.001 0.000 1.085 89 Q CA -2.097 53.706 55.803 -0.000 0.000 0.807 89 Q CB 2.011 30.749 28.738 0.001 0.000 1.405 89 Q HN 0.064 nan 8.270 nan 0.000 0.419 90 P HA 0.104 nan 4.420 nan 0.000 0.268 90 P C -0.853 176.441 177.300 -0.010 0.000 1.205 90 P CA 0.004 63.095 63.100 -0.016 0.000 0.771 90 P CB 0.525 32.209 31.700 -0.027 0.000 0.858 91 K N 3.476 123.869 120.400 -0.010 0.000 2.227 91 K HA 0.406 4.727 4.320 0.001 0.000 0.280 91 K C -0.669 175.928 176.600 -0.005 0.000 1.041 91 K CA -0.319 55.968 56.287 -0.001 0.000 0.905 91 K CB 0.132 32.636 32.500 0.007 0.000 1.068 91 K HN 0.370 nan 8.250 nan 0.000 0.470 92 I N 4.558 125.132 120.570 0.006 0.000 2.354 92 I HA 0.247 4.417 4.170 0.001 0.000 0.292 92 I C -0.770 175.368 176.117 0.034 0.000 0.989 92 I CA -1.219 60.089 61.300 0.013 0.000 1.188 92 I CB 1.882 39.891 38.000 0.014 0.000 1.342 92 I HN 0.251 nan 8.210 nan 0.000 0.457 93 V N 6.421 126.365 119.914 0.050 0.000 2.304 93 V HA 0.232 4.353 4.120 0.001 0.000 0.278 93 V C 0.206 176.369 176.094 0.116 0.000 1.018 93 V CA -0.927 61.420 62.300 0.079 0.000 0.814 93 V CB 1.108 32.986 31.823 0.092 0.000 1.021 93 V HN 0.653 nan 8.190 nan 0.000 0.440 94 K N 3.170 123.636 120.400 0.111 0.000 2.527 94 K HA -0.008 4.312 4.320 0.001 0.000 0.278 94 K C -0.149 176.587 176.600 0.227 0.000 0.981 94 K CA 0.167 56.545 56.287 0.151 0.000 1.009 94 K CB 0.534 33.095 32.500 0.101 0.000 0.895 94 K HN 0.666 nan 8.250 nan 0.000 0.493 95 W N 2.834 124.194 121.300 0.099 0.000 2.161 95 W HA 0.141 4.803 4.660 0.004 0.000 0.344 95 W C -0.389 176.199 176.519 0.115 0.000 1.262 95 W CA -0.126 57.286 57.345 0.111 0.000 1.270 95 W CB 0.677 30.214 29.460 0.128 0.000 1.126 95 W HN 0.440 nan 8.180 nan 0.000 0.598 96 D N 4.420 124.388 120.400 -0.719 0.000 2.472 96 D HA 0.082 4.723 4.640 0.001 0.000 0.248 96 D C 1.373 177.238 176.300 -0.725 0.000 1.271 96 D CA -0.273 53.374 54.000 -0.587 0.000 0.888 96 D CB 0.652 41.332 40.800 -0.201 0.000 1.337 96 D HN 0.520 nan 8.370 nan 0.000 0.526 97 R N 1.493 121.327 120.500 -1.109 0.000 2.162 97 R HA -0.223 4.118 4.340 0.001 0.000 0.245 97 R C 0.301 176.449 176.300 -0.253 0.000 1.129 97 R CA 1.486 57.195 56.100 -0.653 0.000 0.940 97 R CB -1.012 28.995 30.300 -0.488 0.000 0.875 97 R HN 0.174 nan 8.270 nan 0.000 0.437 98 D N 0.972 121.245 120.400 -0.211 0.000 2.403 98 D HA 0.042 4.683 4.640 0.001 0.000 0.227 98 D C 0.919 177.180 176.300 -0.066 0.000 0.995 98 D CA 0.516 54.454 54.000 -0.103 0.000 0.928 98 D CB -0.157 40.591 40.800 -0.086 0.000 0.887 98 D HN 0.289 nan 8.370 nan 0.000 0.529 99 M N 0.000 119.559 119.600 -0.068 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 99 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411