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 3o3a_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 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1 I N 3.395 123.954 120.570 -0.017 0.000 2.752 1 I HA -0.055 4.118 4.170 0.006 0.000 0.289 1 I C -0.156 175.994 176.117 0.055 0.000 1.197 1 I CA 0.983 62.272 61.300 -0.018 0.000 1.432 1 I CB 0.415 38.346 38.000 -0.115 0.000 1.359 1 I HN 0.531 nan 8.210 nan 0.000 0.571 2 Q N 6.868 126.724 119.800 0.093 0.000 2.331 2 Q HA 0.585 4.928 4.340 0.006 0.000 0.272 2 Q C -1.143 174.974 176.000 0.194 0.000 1.062 2 Q CA -0.941 54.974 55.803 0.186 0.000 0.806 2 Q CB 2.892 31.722 28.738 0.154 0.000 1.312 2 Q HN 0.544 nan 8.270 nan 0.000 0.431 3 R N 0.840 121.511 120.500 0.285 0.000 2.621 3 R HA 0.482 4.825 4.340 0.006 0.000 0.292 3 R C -0.905 175.523 176.300 0.214 0.000 0.969 3 R CA -0.667 55.563 56.100 0.216 0.000 0.887 3 R CB 2.131 32.548 30.300 0.196 0.000 1.180 3 R HN 0.479 nan 8.270 nan 0.000 0.450 4 T N 4.673 119.309 114.554 0.136 0.000 2.869 4 T HA 0.199 4.553 4.350 0.006 0.000 0.295 4 T C -2.156 172.563 174.700 0.031 0.000 0.987 4 T CA -1.263 60.881 62.100 0.074 0.000 1.109 4 T CB 0.836 69.748 68.868 0.073 0.000 0.932 4 T HN 0.315 nan 8.240 nan 0.000 0.518 5 P HA 0.245 nan 4.420 nan 0.000 0.268 5 P C -0.706 176.599 177.300 0.008 0.000 1.205 5 P CA -0.527 62.553 63.100 -0.033 0.000 0.771 5 P CB 0.568 32.096 31.700 -0.287 0.000 0.858 6 K N 3.179 123.611 120.400 0.054 0.000 2.234 6 K HA 0.469 4.793 4.320 0.006 0.000 0.277 6 K C -0.117 176.513 176.600 0.049 0.000 1.038 6 K CA -0.240 56.079 56.287 0.053 0.000 0.888 6 K CB 0.238 32.780 32.500 0.070 0.000 1.091 6 K HN 0.401 nan 8.250 nan 0.000 0.467 7 I N 3.144 123.748 120.570 0.057 0.000 2.378 7 I HA 0.279 4.453 4.170 0.006 0.000 0.291 7 I C -0.261 175.942 176.117 0.144 0.000 0.992 7 I CA -0.648 60.695 61.300 0.073 0.000 1.154 7 I CB 1.505 39.525 38.000 0.033 0.000 1.315 7 I HN 0.303 nan 8.210 nan 0.000 0.448 8 Q N 5.558 125.504 119.800 0.242 0.000 2.337 8 Q HA 0.633 4.977 4.340 0.006 0.000 0.270 8 Q C -1.387 174.886 176.000 0.455 0.000 1.043 8 Q CA -0.832 55.168 55.803 0.328 0.000 0.794 8 Q CB 3.470 32.415 28.738 0.344 0.000 1.281 8 Q HN 0.413 nan 8.270 nan 0.000 0.446 9 V N 3.434 123.598 119.914 0.416 0.000 2.448 9 V HA 0.669 4.792 4.120 0.006 0.000 0.295 9 V C -1.009 175.393 176.094 0.512 0.000 1.025 9 V CA -0.740 61.757 62.300 0.327 0.000 0.859 9 V CB 0.494 32.464 31.823 0.245 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.431 10 Y N 1.399 121.784 120.300 0.142 0.000 2.741 10 Y HA 0.730 5.284 4.550 0.006 0.000 0.339 10 Y C -0.411 175.495 175.900 0.010 0.000 1.226 10 Y CA -1.203 57.043 58.100 0.243 0.000 1.072 10 Y CB 0.863 39.442 38.460 0.199 0.000 1.331 10 Y HN 0.580 nan 8.280 nan 0.000 0.453 11 S N 0.953 116.824 115.700 0.286 0.000 2.608 11 S HA 0.442 4.915 4.470 0.006 0.000 0.291 11 S C 0.793 175.504 174.600 0.185 0.000 1.146 11 S CA -0.473 57.809 58.200 0.135 0.000 1.043 11 S CB 2.164 65.572 63.200 0.347 0.000 1.037 11 S HN 1.044 nan 8.310 nan 0.000 0.520 12 R N 0.822 121.353 120.500 0.051 0.000 2.083 12 R HA -0.086 4.257 4.340 0.006 0.000 0.237 12 R C 0.140 176.291 176.300 -0.249 0.000 1.137 12 R CA 1.354 57.375 56.100 -0.131 0.000 0.951 12 R CB -0.197 29.920 30.300 -0.306 0.000 0.851 12 R HN 0.787 nan 8.270 nan 0.000 0.434 13 H N -0.685 118.488 119.070 0.170 0.000 2.651 13 H HA 0.349 4.908 4.556 0.006 0.000 0.353 13 H C -2.309 173.119 175.328 0.167 0.000 1.178 13 H CA -2.846 53.284 56.048 0.137 0.000 1.224 13 H CB 1.073 30.898 29.762 0.105 0.000 1.702 13 H HN 0.024 nan 8.280 nan 0.000 0.550 14 P HA 0.021 nan 4.420 nan 0.000 0.262 14 P C -0.610 176.819 177.300 0.216 0.000 1.182 14 P CA 0.155 63.381 63.100 0.211 0.000 0.761 14 P CB 0.296 32.082 31.700 0.144 0.000 0.795 15 A N 3.199 126.175 122.820 0.260 0.000 2.388 15 A HA 0.349 4.673 4.320 0.006 0.000 0.257 15 A C 0.170 177.841 177.584 0.145 0.000 1.095 15 A CA -0.036 52.157 52.037 0.259 0.000 0.791 15 A CB -0.007 19.298 19.000 0.507 0.000 1.029 15 A HN 0.597 nan 8.150 nan 0.000 0.489 16 E N 2.639 122.887 120.200 0.080 0.000 2.278 16 E HA 0.194 4.548 4.350 0.006 0.000 0.272 16 E C -1.205 175.403 176.600 0.014 0.000 0.890 16 E CA -0.856 55.571 56.400 0.045 0.000 0.770 16 E CB 0.844 30.560 29.700 0.028 0.000 1.212 16 E HN 0.678 nan 8.360 nan 0.000 0.415 17 N N 2.314 121.029 118.700 0.026 0.000 2.411 17 N HA 0.131 4.874 4.740 0.006 0.000 0.261 17 N C 0.856 176.359 175.510 -0.010 0.000 1.248 17 N CA 1.732 54.792 53.050 0.016 0.000 0.885 17 N CB 1.027 39.534 38.487 0.033 0.000 1.062 17 N HN 0.892 nan 8.380 nan 0.000 0.471 18 G N 1.213 109.993 108.800 -0.034 0.000 2.175 18 G HA2 -0.286 3.677 3.960 0.006 0.000 0.244 18 G HA3 -0.286 3.677 3.960 0.006 0.000 0.244 18 G C 0.210 175.077 174.900 -0.055 0.000 0.982 18 G CA 0.255 45.333 45.100 -0.037 0.000 0.641 18 G HN 0.628 nan 8.290 nan 0.000 0.527 19 K N 1.500 121.856 120.400 -0.073 0.000 2.235 19 K HA 0.589 4.912 4.320 0.006 0.000 0.266 19 K C 0.903 177.428 176.600 -0.125 0.000 0.980 19 K CA 0.087 56.330 56.287 -0.073 0.000 0.849 19 K CB 0.899 33.372 32.500 -0.046 0.000 1.098 19 K HN 0.369 nan 8.250 nan 0.000 0.445 20 S N 3.221 118.858 115.700 -0.105 0.000 2.585 20 S HA 0.284 4.757 4.470 0.006 0.000 0.273 20 S C -0.018 174.533 174.600 -0.081 0.000 1.339 20 S CA -0.536 57.578 58.200 -0.143 0.000 1.028 20 S CB 0.925 64.062 63.200 -0.105 0.000 0.906 20 S HN 0.789 nan 8.310 nan 0.000 0.528 21 N N -0.442 118.192 118.700 -0.111 0.000 3.364 21 N HA 0.510 5.253 4.740 0.006 0.000 0.294 21 N C -2.217 173.378 175.510 0.141 0.000 1.562 21 N CA -0.704 52.409 53.050 0.106 0.000 0.862 21 N CB 0.999 39.465 38.487 -0.036 0.000 1.691 21 N HN 0.591 nan 8.380 nan 0.000 0.572 22 F N 0.726 120.801 119.950 0.209 0.000 2.551 22 F HA 0.542 5.072 4.527 0.005 0.000 0.316 22 F C -0.197 175.567 175.800 -0.061 0.000 1.089 22 F CA -0.745 57.328 58.000 0.121 0.000 0.915 22 F CB 1.647 40.644 39.000 -0.005 0.000 1.186 22 F HN 0.237 nan 8.300 nan 0.000 0.456 23 L N 4.773 125.801 121.223 -0.326 0.000 2.287 23 L HA 0.541 4.884 4.340 0.006 0.000 0.287 23 L C -1.022 175.568 176.870 -0.466 0.000 1.022 23 L CA -0.264 54.035 54.840 -0.901 0.000 0.814 23 L CB 0.527 41.591 42.059 -1.660 0.000 1.217 23 L HN 0.443 nan 8.230 nan 0.000 0.420 24 N N 3.695 122.061 118.700 -0.555 0.000 2.362 24 N HA 0.404 5.147 4.740 0.006 0.000 0.298 24 N C -1.414 173.856 175.510 -0.401 0.000 1.048 24 N CA -0.313 52.440 53.050 -0.496 0.000 0.858 24 N CB 1.934 39.799 38.487 -1.036 0.000 1.218 24 N HN 0.632 nan 8.380 nan 0.000 0.488 25 c N 3.824 122.385 118.600 -0.065 0.000 2.316 25 c HA 0.437 5.010 4.570 0.006 0.000 0.324 25 c C -0.939 173.331 174.090 0.300 0.000 1.226 25 c CA -0.752 55.627 56.329 0.084 0.000 1.450 25 c CB -1.329 41.209 42.510 0.046 0.000 2.123 25 c HN 0.666 nan 8.230 nan 0.000 0.454 26 Y N 6.391 126.843 120.300 0.253 0.000 2.335 26 Y HA 0.599 5.152 4.550 0.004 0.000 0.339 26 Y C -0.140 175.924 175.900 0.273 0.000 0.987 26 Y CA -0.563 57.731 58.100 0.324 0.000 1.140 26 Y CB 1.385 40.100 38.460 0.425 0.000 1.173 26 Y HN 0.665 nan 8.280 nan 0.000 0.486 27 V N 3.624 123.472 119.914 -0.109 0.000 2.448 27 V HA 0.888 5.012 4.120 0.006 0.000 0.295 27 V C -0.587 175.460 176.094 -0.079 0.000 1.025 27 V CA -0.379 61.867 62.300 -0.091 0.000 0.859 27 V CB 0.792 32.546 31.823 -0.116 0.000 0.988 27 V HN 0.829 nan 8.190 nan 0.000 0.431 28 S N 2.182 117.873 115.700 -0.014 0.000 2.627 28 S HA 0.886 5.359 4.470 0.006 0.000 0.283 28 S C 0.653 175.376 174.600 0.206 0.000 1.127 28 S CA -0.026 58.205 58.200 0.053 0.000 0.863 28 S CB 1.479 64.591 63.200 -0.146 0.000 1.121 28 S HN 2.668 nan 8.310 nan 0.000 0.479 29 G N 0.450 109.333 108.800 0.139 0.000 2.143 29 G HA2 -0.184 3.779 3.960 0.006 0.000 0.248 29 G HA3 -0.184 3.779 3.960 0.006 0.000 0.248 29 G C -0.243 174.751 174.900 0.157 0.000 0.991 29 G CA 0.454 45.623 45.100 0.114 0.000 0.689 29 G HN 1.619 nan 8.290 nan 0.000 0.522 30 F N -0.521 119.474 119.950 0.076 0.000 2.440 30 F HA 0.913 5.442 4.527 0.004 0.000 0.328 30 F C 0.080 176.038 175.800 0.265 0.000 1.070 30 F CA -1.821 56.198 58.000 0.032 0.000 1.011 30 F CB 1.411 40.252 39.000 -0.263 0.000 1.226 30 F HN 0.181 nan 8.300 nan 0.000 0.491 31 H N 1.416 120.739 119.070 0.421 0.000 3.129 31 H HA 0.302 4.861 4.556 0.005 0.000 0.342 31 H C -3.053 172.578 175.328 0.505 0.000 1.092 31 H CA -1.400 54.916 56.048 0.447 0.000 1.310 31 H CB 2.964 32.846 29.762 0.199 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.056 nan 4.420 nan 0.000 0.279 32 P C 0.678 178.130 177.300 0.255 0.000 1.282 32 P CA -0.191 63.044 63.100 0.224 0.000 0.788 32 P CB 0.924 32.714 31.700 0.150 0.000 1.139 33 S N -2.386 113.193 115.700 -0.202 0.000 2.481 33 S HA -0.076 4.397 4.470 0.006 0.000 0.231 33 S C 0.702 175.332 174.600 0.050 0.000 0.996 33 S CA 0.379 58.350 58.200 -0.382 0.000 0.942 33 S CB -0.990 61.505 63.200 -1.176 0.000 0.768 33 S HN 0.458 nan 8.310 nan 0.000 0.520 34 D N 1.246 121.654 120.400 0.014 0.000 2.434 34 D HA 0.409 5.052 4.640 0.006 0.000 0.252 34 D C -0.627 175.700 176.300 0.046 0.000 1.185 34 D CA 0.252 54.249 54.000 -0.006 0.000 0.886 34 D CB 0.105 40.873 40.800 -0.053 0.000 1.148 34 D HN 0.440 nan 8.370 nan 0.000 0.483 35 I N 2.180 122.743 120.570 -0.013 0.000 2.841 35 I HA 0.261 4.435 4.170 0.006 0.000 0.298 35 I C -1.244 174.792 176.117 -0.135 0.000 1.304 35 I CA -0.682 60.564 61.300 -0.091 0.000 1.019 35 I CB 1.785 39.571 38.000 -0.357 0.000 1.282 35 I HN 0.262 nan 8.210 nan 0.000 0.432 36 E N 5.590 125.693 120.200 -0.161 0.000 2.158 36 E HA 0.586 4.939 4.350 0.006 0.000 0.271 36 E C -1.509 174.918 176.600 -0.287 0.000 0.911 36 E CA -0.670 55.621 56.400 -0.181 0.000 0.767 36 E CB 2.495 32.120 29.700 -0.125 0.000 1.120 36 E HN 0.268 nan 8.360 nan 0.000 0.405 37 V N 3.752 123.398 119.914 -0.446 0.000 2.525 37 V HA 0.328 4.451 4.120 0.006 0.000 0.299 37 V C -0.705 175.080 176.094 -0.514 0.000 1.034 37 V CA -0.876 61.043 62.300 -0.635 0.000 0.863 37 V CB 1.934 33.005 31.823 -1.254 0.000 0.999 37 V HN 0.667 nan 8.190 nan 0.000 0.423 38 D N 3.868 124.091 120.400 -0.295 0.000 2.619 38 D HA 0.568 5.212 4.640 0.006 0.000 0.241 38 D C -0.678 175.552 176.300 -0.118 0.000 1.087 38 D CA -0.347 53.552 54.000 -0.169 0.000 0.851 38 D CB 3.004 43.743 40.800 -0.102 0.000 1.474 38 D HN 0.308 nan 8.370 nan 0.000 0.478 39 L N 1.800 122.983 121.223 -0.066 0.000 2.334 39 L HA 0.440 4.784 4.340 0.006 0.000 0.277 39 L C -0.180 176.688 176.870 -0.003 0.000 1.075 39 L CA -0.544 54.275 54.840 -0.036 0.000 0.804 39 L CB 0.849 42.882 42.059 -0.044 0.000 1.174 39 L HN 0.126 nan 8.230 nan 0.000 0.438 40 L N 3.722 124.960 121.223 0.025 0.000 2.346 40 L HA 0.550 4.893 4.340 0.006 0.000 0.276 40 L C -0.362 176.529 176.870 0.034 0.000 1.006 40 L CA -0.667 54.185 54.840 0.020 0.000 0.817 40 L CB 1.924 43.985 42.059 0.002 0.000 1.272 40 L HN 0.513 nan 8.230 nan 0.000 0.421 41 K N 3.344 123.724 120.400 -0.034 0.000 2.413 41 K HA 0.274 4.597 4.320 0.006 0.000 0.257 41 K C -0.459 176.036 176.600 -0.174 0.000 0.946 41 K CA -0.520 55.636 56.287 -0.218 0.000 0.823 41 K CB 0.825 33.253 32.500 -0.120 0.000 1.109 41 K HN 0.651 nan 8.250 nan 0.000 0.427 42 N N 3.164 121.735 118.700 -0.215 0.000 2.714 42 N HA -0.220 4.523 4.740 0.006 0.000 0.252 42 N C 0.527 175.998 175.510 -0.065 0.000 1.014 42 N CA 1.482 54.460 53.050 -0.119 0.000 0.735 42 N CB -1.276 37.149 38.487 -0.102 0.000 0.924 42 N HN 1.114 nan 8.380 nan 0.000 0.540 43 G N -1.095 107.674 108.800 -0.052 0.000 2.168 43 G HA2 -0.344 3.619 3.960 0.006 0.000 0.263 43 G HA3 -0.344 3.619 3.960 0.006 0.000 0.263 43 G C -0.089 174.795 174.900 -0.026 0.000 0.977 43 G CA 0.903 45.986 45.100 -0.029 0.000 0.659 43 G HN 0.598 nan 8.290 nan 0.000 0.533 44 E N -0.418 119.764 120.200 -0.031 0.000 2.207 44 E HA 0.490 4.843 4.350 0.006 0.000 0.270 44 E C 0.494 177.085 176.600 -0.015 0.000 0.927 44 E CA -1.032 55.355 56.400 -0.021 0.000 0.799 44 E CB 1.107 30.795 29.700 -0.020 0.000 1.172 44 E HN 0.266 nan 8.360 nan 0.000 0.404 45 R N 2.779 123.271 120.500 -0.013 0.000 2.484 45 R HA 0.093 4.436 4.340 0.006 0.000 0.293 45 R C -0.364 175.936 176.300 0.001 0.000 1.023 45 R CA 0.075 56.169 56.100 -0.010 0.000 1.037 45 R CB 0.208 30.499 30.300 -0.014 0.000 0.951 45 R HN 0.450 nan 8.270 nan 0.000 0.418 46 I N 4.139 124.714 120.570 0.008 0.000 2.474 46 I HA 0.008 4.182 4.170 0.006 0.000 0.287 46 I C 1.131 177.254 176.117 0.009 0.000 1.048 46 I CA 0.196 61.507 61.300 0.018 0.000 1.383 46 I CB 1.533 39.551 38.000 0.030 0.000 1.412 46 I HN 0.717 nan 8.210 nan 0.000 0.531 47 E N 4.230 124.435 120.200 0.009 0.000 2.307 47 E HA -0.012 4.341 4.350 0.006 0.000 0.195 47 E C 0.204 176.805 176.600 0.001 0.000 0.975 47 E CA 0.325 56.728 56.400 0.006 0.000 0.878 47 E CB 0.340 30.042 29.700 0.005 0.000 0.845 47 E HN 0.447 nan 8.360 nan 0.000 0.488 48 K N 1.559 121.956 120.400 -0.005 0.000 2.758 48 K HA 0.230 4.553 4.320 0.006 0.000 0.250 48 K C -0.488 176.089 176.600 -0.039 0.000 1.268 48 K CA -0.079 56.198 56.287 -0.018 0.000 1.228 48 K CB 0.420 32.911 32.500 -0.015 0.000 1.715 48 K HN -0.160 nan 8.250 nan 0.000 0.334 49 V N 1.279 121.171 119.914 -0.036 0.000 2.459 49 V HA 0.284 4.407 4.120 0.006 0.000 0.295 49 V C 0.004 176.012 176.094 -0.143 0.000 1.029 49 V CA -0.780 61.482 62.300 -0.063 0.000 0.874 49 V CB 1.715 33.558 31.823 0.033 0.000 0.985 49 V HN 0.472 nan 8.190 nan 0.000 0.438 50 E N 2.324 122.273 120.200 -0.418 0.000 2.243 50 E HA 0.714 5.067 4.350 0.006 0.000 0.260 50 E C -1.202 174.981 176.600 -0.695 0.000 0.985 50 E CA -0.735 55.300 56.400 -0.608 0.000 0.858 50 E CB 1.995 31.212 29.700 -0.805 0.000 1.210 50 E HN 0.975 nan 8.360 nan 0.000 0.411 51 H N -2.427 116.318 119.070 -0.541 0.000 2.980 51 H HA 0.477 5.037 4.556 0.006 0.000 0.367 51 H C -0.860 174.388 175.328 -0.133 0.000 1.206 51 H CA -1.113 54.631 56.048 -0.506 0.000 1.126 51 H CB 0.864 29.930 29.762 -1.160 0.000 1.838 51 H HN 0.404 nan 8.280 nan 0.000 0.552 52 S N 0.592 116.358 115.700 0.109 0.000 2.608 52 S HA 0.134 4.607 4.470 0.006 0.000 0.261 52 S C -0.319 174.351 174.600 0.116 0.000 1.314 52 S CA -0.801 57.479 58.200 0.134 0.000 0.992 52 S CB 0.475 63.800 63.200 0.210 0.000 0.935 52 S HN 0.671 nan 8.310 nan 0.000 0.564 53 D N 0.962 121.404 120.400 0.070 0.000 2.350 53 D HA 0.172 4.816 4.640 0.006 0.000 0.249 53 D C 0.073 176.402 176.300 0.048 0.000 1.119 53 D CA -0.346 53.689 54.000 0.059 0.000 0.886 53 D CB 0.647 41.462 40.800 0.025 0.000 1.195 53 D HN 0.488 nan 8.370 nan 0.000 0.437 54 L N 2.250 123.504 121.223 0.051 0.000 2.628 54 L HA 0.016 4.359 4.340 0.006 0.000 0.274 54 L C 0.196 177.052 176.870 -0.023 0.000 1.209 54 L CA 1.056 55.905 54.840 0.016 0.000 0.930 54 L CB 0.028 42.090 42.059 0.005 0.000 1.183 54 L HN 0.265 nan 8.230 nan 0.000 0.492 55 S N 3.887 119.467 115.700 -0.199 0.000 2.732 55 S HA 0.903 5.377 4.470 0.006 0.000 0.293 55 S C -1.096 173.270 174.600 -0.390 0.000 1.159 55 S CA -0.421 57.562 58.200 -0.363 0.000 0.847 55 S CB 0.948 63.823 63.200 -0.541 0.000 1.169 55 S HN 0.541 nan 8.310 nan 0.000 0.501 56 F N -0.890 118.879 119.950 -0.302 0.000 2.686 56 F HA 0.821 5.351 4.527 0.005 0.000 0.311 56 F C -0.318 175.537 175.800 0.092 0.000 1.128 56 F CA -0.934 56.967 58.000 -0.165 0.000 0.946 56 F CB 0.838 39.665 39.000 -0.289 0.000 1.336 56 F HN 0.393 nan 8.300 nan 0.000 0.457 57 S N 0.256 116.163 115.700 0.344 0.000 2.738 57 S HA 0.346 4.819 4.470 0.006 0.000 0.284 57 S C 0.842 175.445 174.600 0.005 0.000 1.146 57 S CA -0.921 57.382 58.200 0.172 0.000 0.997 57 S CB 1.353 64.628 63.200 0.126 0.000 1.081 57 S HN 0.692 nan 8.310 nan 0.000 0.553 58 K N 1.011 121.346 120.400 -0.107 0.000 2.211 58 K HA -0.144 4.179 4.320 0.006 0.000 0.204 58 K C 0.938 177.278 176.600 -0.433 0.000 1.047 58 K CA 1.563 57.690 56.287 -0.266 0.000 0.935 58 K CB -0.225 32.168 32.500 -0.179 0.000 0.728 58 K HN 0.615 nan 8.250 nan 0.000 0.452 59 D N -1.551 118.703 120.400 -0.243 0.000 2.328 59 D HA -0.121 4.523 4.640 0.006 0.000 0.226 59 D C -0.148 176.116 176.300 -0.059 0.000 1.066 59 D CA -0.064 53.832 54.000 -0.173 0.000 0.861 59 D CB -0.372 40.405 40.800 -0.039 0.000 0.912 59 D HN 0.367 nan 8.370 nan 0.000 0.521 60 W N 0.138 121.403 121.300 -0.059 0.000 1.828 60 W HA -0.280 4.383 4.660 0.005 0.000 0.253 60 W C 0.408 176.684 176.519 -0.404 0.000 1.019 60 W CA 0.460 57.640 57.345 -0.274 0.000 0.447 60 W CB -2.497 26.747 29.460 -0.359 0.000 2.033 60 W HN 0.185 nan 8.180 nan 0.000 1.268 61 S N 0.464 116.133 115.700 -0.051 0.000 2.592 61 S HA 0.646 5.120 4.470 0.006 0.000 0.271 61 S C -0.238 174.178 174.600 -0.307 0.000 1.326 61 S CA -0.604 57.508 58.200 -0.146 0.000 1.024 61 S CB 1.095 64.296 63.200 0.002 0.000 0.921 61 S HN 0.047 nan 8.310 nan 0.000 0.527 62 F N 1.186 120.897 119.950 -0.399 0.000 2.378 62 F HA 0.601 5.132 4.527 0.005 0.000 0.325 62 F C 0.105 175.562 175.800 -0.573 0.000 1.097 62 F CA -0.742 56.880 58.000 -0.629 0.000 1.079 62 F CB 1.015 39.299 39.000 -1.193 0.000 1.240 62 F HN 0.749 nan 8.300 nan 0.000 0.519 63 Y N -0.401 119.880 120.300 -0.030 0.000 2.534 63 Y HA 0.836 5.389 4.550 0.006 0.000 0.345 63 Y C -1.998 174.053 175.900 0.251 0.000 1.031 63 Y CA -1.761 56.389 58.100 0.082 0.000 1.022 63 Y CB 1.174 39.666 38.460 0.054 0.000 1.292 63 Y HN 0.457 nan 8.280 nan 0.000 0.459 64 L N 3.653 125.148 121.223 0.453 0.000 2.434 64 L HA 0.544 4.887 4.340 0.006 0.000 0.260 64 L C -1.676 175.495 176.870 0.501 0.000 0.983 64 L CA -1.098 54.000 54.840 0.430 0.000 0.820 64 L CB 2.655 44.978 42.059 0.440 0.000 1.361 64 L HN 0.759 nan 8.230 nan 0.000 0.410 65 L N 2.092 123.613 121.223 0.497 0.000 2.313 65 L HA 0.537 4.880 4.340 0.006 0.000 0.283 65 L C -1.479 175.623 176.870 0.386 0.000 1.013 65 L CA 0.100 55.261 54.840 0.536 0.000 0.816 65 L CB 1.126 43.455 42.059 0.451 0.000 1.236 65 L HN 0.301 nan 8.230 nan 0.000 0.419 66 Y N 5.345 125.824 120.300 0.298 0.000 2.360 66 Y HA 0.634 5.187 4.550 0.006 0.000 0.337 66 Y C -0.738 175.281 175.900 0.198 0.000 1.039 66 Y CA -0.288 57.927 58.100 0.191 0.000 1.109 66 Y CB 1.632 40.132 38.460 0.066 0.000 1.201 66 Y HN 0.629 nan 8.280 nan 0.000 0.458 67 Y N -0.602 119.772 120.300 0.123 0.000 2.592 67 Y HA 0.763 5.316 4.550 0.005 0.000 0.334 67 Y C -1.065 174.880 175.900 0.074 0.000 1.136 67 Y CA -1.116 57.016 58.100 0.054 0.000 1.042 67 Y CB 1.912 40.409 38.460 0.062 0.000 1.325 67 Y HN 0.526 nan 8.280 nan 0.000 0.457 68 T N 0.787 115.447 114.554 0.177 0.000 2.889 68 T HA 0.274 4.628 4.350 0.006 0.000 0.315 68 T C -1.760 172.874 174.700 -0.111 0.000 1.291 68 T CA -0.652 61.465 62.100 0.027 0.000 1.028 68 T CB 1.838 70.661 68.868 -0.076 0.000 1.235 68 T HN 0.894 nan 8.240 nan 0.000 0.491 69 E N 1.899 121.897 120.200 -0.337 0.000 2.354 69 E HA 0.545 4.898 4.350 0.006 0.000 0.269 69 E C -0.873 175.617 176.600 -0.183 0.000 1.036 69 E CA -0.454 55.542 56.400 -0.674 0.000 0.876 69 E CB 0.416 29.717 29.700 -0.664 0.000 1.009 69 E HN 0.425 nan 8.360 nan 0.000 0.416 70 F N 0.183 119.877 119.950 -0.427 0.000 2.662 70 F HA 0.526 5.056 4.527 0.005 0.000 0.312 70 F C -1.379 174.286 175.800 -0.226 0.000 1.113 70 F CA -1.301 56.517 58.000 -0.304 0.000 0.951 70 F CB 1.304 40.036 39.000 -0.445 0.000 1.344 70 F HN 0.115 nan 8.300 nan 0.000 0.462 71 T N 3.578 117.909 114.554 -0.371 0.000 2.864 71 T HA 0.489 4.842 4.350 0.006 0.000 0.310 71 T C -2.831 171.611 174.700 -0.430 0.000 1.040 71 T CA -1.149 60.691 62.100 -0.433 0.000 0.977 71 T CB 1.170 69.934 68.868 -0.174 0.000 0.976 71 T HN 0.360 nan 8.240 nan 0.000 0.459 72 P HA 0.207 nan 4.420 nan 0.000 0.266 72 P C 0.103 177.422 177.300 0.032 0.000 1.195 72 P CA -0.043 62.939 63.100 -0.196 0.000 0.768 72 P CB 0.472 32.124 31.700 -0.080 0.000 0.838 73 T N -1.928 112.735 114.554 0.182 0.000 2.742 73 T HA 0.359 4.712 4.350 0.006 0.000 0.282 73 T C 0.937 175.730 174.700 0.154 0.000 1.025 73 T CA -0.449 61.729 62.100 0.130 0.000 1.020 73 T CB 1.458 70.390 68.868 0.107 0.000 1.317 73 T HN 0.228 nan 8.240 nan 0.000 0.538 74 E N 0.864 121.123 120.200 0.098 0.000 2.046 74 E HA -0.060 4.293 4.350 0.006 0.000 0.190 74 E C 1.913 178.562 176.600 0.082 0.000 0.982 74 E CA 1.827 58.274 56.400 0.079 0.000 0.800 74 E CB -0.218 29.511 29.700 0.048 0.000 0.756 74 E HN 0.757 nan 8.360 nan 0.000 0.449 75 K N -0.435 120.008 120.400 0.072 0.000 2.314 75 K HA 0.075 4.398 4.320 0.006 0.000 0.198 75 K C -0.158 176.471 176.600 0.049 0.000 1.045 75 K CA 0.445 56.762 56.287 0.050 0.000 0.988 75 K CB 0.164 32.682 32.500 0.030 0.000 0.783 75 K HN -0.064 nan 8.250 nan 0.000 0.484 76 D N 2.701 123.148 120.400 0.079 0.000 2.308 76 D HA 0.103 4.747 4.640 0.006 0.000 0.251 76 D C -0.734 175.561 176.300 -0.009 0.000 1.127 76 D CA 0.137 54.127 54.000 -0.017 0.000 0.876 76 D CB 1.313 42.101 40.800 -0.020 0.000 1.176 76 D HN 0.226 nan 8.370 nan 0.000 0.446 77 E N 1.605 121.716 120.200 -0.148 0.000 2.166 77 E HA 0.343 4.697 4.350 0.006 0.000 0.275 77 E C -0.835 175.642 176.600 -0.205 0.000 0.941 77 E CA -0.635 55.751 56.400 -0.024 0.000 0.784 77 E CB 1.356 31.056 29.700 0.000 0.000 1.115 77 E HN 0.334 nan 8.360 nan 0.000 0.399 78 Y N 0.795 121.258 120.300 0.270 0.000 2.509 78 Y HA 0.728 5.280 4.550 0.005 0.000 0.341 78 Y C 0.157 176.154 175.900 0.163 0.000 1.038 78 Y CA -0.711 57.490 58.100 0.168 0.000 1.089 78 Y CB 2.203 40.699 38.460 0.059 0.000 1.241 78 Y HN 0.614 nan 8.280 nan 0.000 0.468 79 A N 0.481 123.436 122.820 0.226 0.000 2.599 79 A HA 0.688 5.011 4.320 0.006 0.000 0.290 79 A C -1.920 175.707 177.584 0.071 0.000 1.101 79 A CA -0.749 51.376 52.037 0.147 0.000 0.674 79 A CB 1.118 20.175 19.000 0.096 0.000 1.277 79 A HN 0.834 nan 8.150 nan 0.000 0.419 80 c N 0.502 119.130 118.600 0.047 0.000 2.441 80 c HA 0.853 5.427 4.570 0.006 0.000 0.318 80 c C -0.162 173.912 174.090 -0.028 0.000 1.222 80 c CA -0.462 55.862 56.329 -0.008 0.000 1.474 80 c CB 0.725 43.232 42.510 -0.005 0.000 2.125 80 c HN 0.926 nan 8.230 nan 0.000 0.479 81 R N 4.534 124.993 120.500 -0.067 0.000 2.343 81 R HA 0.786 5.129 4.340 0.006 0.000 0.320 81 R C -1.717 174.511 176.300 -0.119 0.000 0.956 81 R CA -0.316 55.742 56.100 -0.071 0.000 0.836 81 R CB 1.370 31.634 30.300 -0.061 0.000 1.151 81 R HN 0.660 nan 8.270 nan 0.000 0.450 82 V N 4.432 124.282 119.914 -0.107 0.000 2.588 82 V HA 0.415 4.539 4.120 0.006 0.000 0.304 82 V C -0.509 175.525 176.094 -0.100 0.000 1.042 82 V CA -0.873 61.339 62.300 -0.147 0.000 0.877 82 V CB 1.856 33.583 31.823 -0.161 0.000 0.996 82 V HN 0.864 nan 8.190 nan 0.000 0.425 83 N N 2.112 120.752 118.700 -0.100 0.000 2.265 83 N HA 0.602 5.345 4.740 0.006 0.000 0.300 83 N C -1.601 173.905 175.510 -0.007 0.000 1.148 83 N CA -0.549 52.472 53.050 -0.047 0.000 0.772 83 N CB 1.720 40.175 38.487 -0.052 0.000 1.434 83 N HN 0.912 nan 8.380 nan 0.000 0.481 84 H N 1.587 120.599 119.070 -0.096 0.000 3.024 84 H HA 0.032 4.591 4.556 0.006 0.000 0.324 84 H C -0.141 175.168 175.328 -0.031 0.000 1.347 84 H CA -0.510 55.488 56.048 -0.084 0.000 1.182 84 H CB 1.686 31.385 29.762 -0.105 0.000 1.889 84 H HN 0.370 nan 8.280 nan 0.000 0.528 85 V N 2.813 122.449 119.914 -0.464 0.000 2.568 85 V HA -0.231 3.892 4.120 0.006 0.000 0.253 85 V C 2.166 178.233 176.094 -0.045 0.000 1.072 85 V CA 3.159 65.321 62.300 -0.230 0.000 1.084 85 V CB -0.642 31.026 31.823 -0.259 0.000 0.676 85 V HN 0.893 nan 8.190 nan 0.000 0.469 86 T N -2.103 112.523 114.554 0.120 0.000 3.085 86 T HA 0.116 4.469 4.350 0.006 0.000 0.263 86 T C 0.628 175.396 174.700 0.112 0.000 1.127 86 T CA 0.313 62.519 62.100 0.176 0.000 1.103 86 T CB -0.382 68.661 68.868 0.291 0.000 0.921 86 T HN 0.376 nan 8.240 nan 0.000 0.510 87 L N 2.512 123.792 121.223 0.095 0.000 2.282 87 L HA 0.403 4.746 4.340 0.006 0.000 0.288 87 L C 1.584 178.469 176.870 0.026 0.000 1.033 87 L CA -0.644 54.228 54.840 0.053 0.000 0.807 87 L CB 1.655 43.742 42.059 0.045 0.000 1.209 87 L HN 0.193 nan 8.230 nan 0.000 0.423 88 S N 1.503 117.215 115.700 0.020 0.000 2.461 88 S HA 0.000 4.474 4.470 0.006 0.000 0.228 88 S C 0.480 175.082 174.600 0.003 0.000 1.005 88 S CA 0.041 58.247 58.200 0.010 0.000 0.942 88 S CB 0.012 63.218 63.200 0.010 0.000 0.776 88 S HN 0.720 nan 8.310 nan 0.000 0.514 89 Q N -0.046 119.755 119.800 0.003 0.000 2.416 89 Q HA 0.540 4.883 4.340 0.006 0.000 0.281 89 Q C -3.497 172.499 176.000 -0.006 0.000 1.067 89 Q CA -2.642 53.159 55.803 -0.004 0.000 0.809 89 Q CB 0.428 29.164 28.738 -0.003 0.000 1.418 89 Q HN -0.042 nan 8.270 nan 0.000 0.411 90 P HA -0.006 nan 4.420 nan 0.000 0.264 90 P C -0.921 176.369 177.300 -0.017 0.000 1.183 90 P CA 0.351 63.438 63.100 -0.023 0.000 0.763 90 P CB 0.410 32.091 31.700 -0.030 0.000 0.807 91 K N 3.878 124.265 120.400 -0.021 0.000 2.206 91 K HA 0.452 4.775 4.320 0.006 0.000 0.264 91 K C -0.759 175.834 176.600 -0.012 0.000 0.967 91 K CA -0.534 55.746 56.287 -0.011 0.000 0.844 91 K CB 0.661 33.156 32.500 -0.008 0.000 1.099 91 K HN 0.373 nan 8.250 nan 0.000 0.441 92 I N 4.845 125.415 120.570 0.001 0.000 2.354 92 I HA 0.248 4.421 4.170 0.006 0.000 0.292 92 I C -0.618 175.516 176.117 0.029 0.000 0.989 92 I CA -1.205 60.101 61.300 0.010 0.000 1.188 92 I CB 1.772 39.779 38.000 0.011 0.000 1.342 92 I HN 0.300 nan 8.210 nan 0.000 0.457 93 V N 6.935 126.875 119.914 0.044 0.000 2.384 93 V HA 0.287 4.410 4.120 0.006 0.000 0.287 93 V C 0.206 176.366 176.094 0.109 0.000 1.020 93 V CA -0.893 61.451 62.300 0.073 0.000 0.850 93 V CB 1.599 33.472 31.823 0.084 0.000 0.987 93 V HN 0.654 nan 8.190 nan 0.000 0.436 94 K N 3.266 123.736 120.400 0.117 0.000 2.218 94 K HA 0.203 4.527 4.320 0.006 0.000 0.276 94 K C -0.524 176.221 176.600 0.242 0.000 1.022 94 K CA -0.534 55.850 56.287 0.161 0.000 0.946 94 K CB 1.274 33.840 32.500 0.110 0.000 1.000 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 4.069 125.432 121.300 0.105 0.000 2.308 95 W HA -0.004 4.660 4.660 0.006 0.000 0.324 95 W C -0.393 176.202 176.519 0.126 0.000 1.387 95 W CA 0.120 57.540 57.345 0.124 0.000 1.250 95 W CB 0.325 29.875 29.460 0.150 0.000 1.257 95 W HN 0.424 nan 8.180 nan 0.000 0.554 96 D N 6.182 126.409 120.400 -0.289 0.000 2.462 96 D HA 0.156 4.799 4.640 0.006 0.000 0.245 96 D C 1.132 177.063 176.300 -0.615 0.000 1.122 96 D CA -0.523 53.245 54.000 -0.386 0.000 0.864 96 D CB 1.017 41.741 40.800 -0.127 0.000 1.098 96 D HN 0.657 nan 8.370 nan 0.000 0.541 97 R N 1.981 121.945 120.500 -0.894 0.000 2.307 97 R HA 0.070 4.413 4.340 0.006 0.000 0.199 97 R C -0.465 175.695 176.300 -0.233 0.000 1.000 97 R CA 0.334 56.039 56.100 -0.659 0.000 1.023 97 R CB 0.302 30.151 30.300 -0.751 0.000 0.908 97 R HN 0.123 nan 8.270 nan 0.000 0.473 98 D N 0.995 121.280 120.400 -0.192 0.000 2.427 98 D HA 0.182 4.826 4.640 0.006 0.000 0.224 98 D C 0.340 176.609 176.300 -0.052 0.000 1.157 98 D CA 0.031 53.977 54.000 -0.092 0.000 0.828 98 D CB 0.285 41.036 40.800 -0.082 0.000 0.974 98 D HN 0.233 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.575 119.600 -0.042 0.000 2.572 99 M HA 0.000 4.483 4.480 0.006 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.603 32.600 0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411