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 1x8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRKAFVMQV NPDAHEEYQR RHNPIWPELE AVLKSHGAHN YAIYLDKARN DATA SEQUENCE LLFAMVEIES EERWNAVAST DVCQRWWKYM TDVMPANPDN SPVSSELQEV DATA SEQUENCE FYLP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 I N 1.758 122.260 120.570 -0.112 0.000 2.352 2 I HA 0.298 4.475 4.170 0.012 0.000 0.290 2 I C 0.010 176.043 176.117 -0.140 0.000 1.036 2 I CA 0.210 61.441 61.300 -0.114 0.000 1.336 2 I CB 0.548 38.496 38.000 -0.086 0.000 1.407 2 I HN 0.319 nan 8.210 nan 0.000 0.497 3 R N 6.359 126.770 120.500 -0.149 0.000 2.234 3 R HA 0.449 4.796 4.340 0.012 0.000 0.324 3 R C -0.505 175.735 176.300 -0.099 0.000 1.054 3 R CA -0.554 55.460 56.100 -0.142 0.000 0.912 3 R CB 0.823 31.014 30.300 -0.181 0.000 1.030 3 R HN 0.501 nan 8.270 nan 0.000 0.455 4 K N 1.554 121.895 120.400 -0.097 0.000 2.324 4 K HA 0.581 4.908 4.320 0.012 0.000 0.253 4 K C -1.205 175.438 176.600 0.072 0.000 0.932 4 K CA -0.606 55.669 56.287 -0.021 0.000 0.799 4 K CB 2.405 34.848 32.500 -0.095 0.000 1.154 4 K HN 0.572 nan 8.250 nan 0.000 0.425 5 A N 3.080 125.996 122.820 0.160 0.000 2.414 5 A HA 0.850 5.177 4.320 0.012 0.000 0.306 5 A C -1.259 176.515 177.584 0.317 0.000 1.054 5 A CA -0.704 51.425 52.037 0.154 0.000 0.724 5 A CB 0.545 19.602 19.000 0.096 0.000 1.267 5 A HN 0.659 nan 8.150 nan 0.000 0.418 6 F N -0.051 119.986 119.950 0.144 0.000 2.685 6 F HA 0.822 5.355 4.527 0.011 0.000 0.315 6 F C -1.015 174.857 175.800 0.120 0.000 1.126 6 F CA -1.447 56.632 58.000 0.130 0.000 0.950 6 F CB 1.387 40.466 39.000 0.131 0.000 1.360 6 F HN 0.623 nan 8.300 nan 0.000 0.469 7 V N 2.707 122.742 119.914 0.200 0.000 2.656 7 V HA 0.764 4.892 4.120 0.012 0.000 0.307 7 V C -1.120 174.970 176.094 -0.006 0.000 1.051 7 V CA -0.683 61.570 62.300 -0.078 0.000 0.893 7 V CB 1.964 33.618 31.823 -0.282 0.000 0.999 7 V HN 0.921 nan 8.190 nan 0.000 0.426 8 M N 4.406 123.948 119.600 -0.097 0.000 2.788 8 M HA 0.631 5.118 4.480 0.012 0.000 0.291 8 M C -0.837 175.350 176.300 -0.189 0.000 1.213 8 M CA -0.756 54.505 55.300 -0.066 0.000 0.768 8 M CB 2.363 34.981 32.600 0.032 0.000 1.766 8 M HN 0.592 nan 8.290 nan 0.000 0.460 9 Q N -0.000 119.700 119.800 -0.167 0.000 2.445 9 Q HA 0.820 5.167 4.340 0.012 0.000 0.281 9 Q C -1.692 174.172 176.000 -0.226 0.000 1.101 9 Q CA -0.982 54.706 55.803 -0.192 0.000 0.833 9 Q CB 3.375 32.035 28.738 -0.130 0.000 1.416 9 Q HN 0.499 nan 8.270 nan 0.000 0.451 10 V N 0.599 120.381 119.914 -0.221 0.000 2.888 10 V HA 0.340 4.467 4.120 0.012 0.000 0.309 10 V C -1.396 174.657 176.094 -0.068 0.000 1.114 10 V CA -0.696 61.470 62.300 -0.223 0.000 0.940 10 V CB 2.269 33.831 31.823 -0.434 0.000 1.021 10 V HN 0.826 nan 8.190 nan 0.000 0.426 11 N N 7.421 126.106 118.700 -0.025 0.000 2.412 11 N HA 0.148 4.895 4.740 0.012 0.000 0.254 11 N C -1.711 173.841 175.510 0.070 0.000 1.232 11 N CA -0.451 52.605 53.050 0.010 0.000 0.880 11 N CB 1.017 39.504 38.487 -0.001 0.000 1.076 11 N HN 0.602 nan 8.380 nan 0.000 0.458 12 P HA -0.194 nan 4.420 nan 0.000 0.218 12 P C 0.287 177.467 177.300 -0.200 0.000 1.148 12 P CA 1.495 64.570 63.100 -0.042 0.000 0.822 12 P CB 0.137 31.806 31.700 -0.050 0.000 0.784 13 D N -0.735 119.611 120.400 -0.091 0.000 2.325 13 D HA 0.146 4.793 4.640 0.012 0.000 0.225 13 D C 0.977 177.261 176.300 -0.027 0.000 1.096 13 D CA -0.170 53.777 54.000 -0.089 0.000 0.844 13 D CB -0.288 40.482 40.800 -0.051 0.000 0.925 13 D HN 0.126 nan 8.370 nan 0.000 0.513 14 A N -0.171 122.676 122.820 0.046 0.000 2.606 14 A HA 0.223 4.550 4.320 0.012 0.000 0.290 14 A C 0.707 178.427 177.584 0.227 0.000 1.174 14 A CA -0.440 51.662 52.037 0.108 0.000 0.958 14 A CB -0.278 18.771 19.000 0.082 0.000 1.194 14 A HN 0.022 nan 8.150 nan 0.000 0.526 15 H N 0.418 119.506 119.070 0.030 0.000 2.290 15 H HA -0.153 4.410 4.556 0.012 0.000 0.298 15 H C 1.912 177.293 175.328 0.089 0.000 1.087 15 H CA 2.017 58.091 56.048 0.044 0.000 1.291 15 H CB -0.025 29.748 29.762 0.019 0.000 1.369 15 H HN 0.716 nan 8.280 nan 0.000 0.492 16 E N 0.294 120.615 120.200 0.201 0.000 2.051 16 E HA -0.218 4.139 4.350 0.012 0.000 0.192 16 E C 2.138 178.813 176.600 0.125 0.000 0.991 16 E CA 1.268 57.749 56.400 0.135 0.000 0.799 16 E CB 0.147 29.900 29.700 0.089 0.000 0.748 16 E HN 0.360 nan 8.360 nan 0.000 0.449 17 E N -0.172 120.098 120.200 0.116 0.000 2.110 17 E HA -0.229 4.129 4.350 0.012 0.000 0.193 17 E C 1.865 178.526 176.600 0.102 0.000 0.988 17 E CA 1.384 57.837 56.400 0.088 0.000 0.804 17 E CB -0.568 29.166 29.700 0.057 0.000 0.745 17 E HN 0.460 nan 8.360 nan 0.000 0.458 18 Y N 0.912 121.234 120.300 0.038 0.000 2.145 18 Y HA -0.239 4.322 4.550 0.018 0.000 0.286 18 Y C 2.447 178.427 175.900 0.134 0.000 1.145 18 Y CA 2.473 60.605 58.100 0.053 0.000 1.148 18 Y CB -0.318 38.139 38.460 -0.004 0.000 0.981 18 Y HN 0.163 nan 8.280 nan 0.000 0.507 19 Q N -0.132 119.779 119.800 0.186 0.000 2.084 19 Q HA -0.275 4.072 4.340 0.012 0.000 0.202 19 Q C 2.398 178.448 176.000 0.083 0.000 0.978 19 Q CA 1.761 57.622 55.803 0.097 0.000 0.844 19 Q CB -0.215 28.588 28.738 0.108 0.000 0.898 19 Q HN 0.322 nan 8.270 nan 0.000 0.426 20 R N 0.681 121.231 120.500 0.084 0.000 2.105 20 R HA -0.099 4.248 4.340 0.012 0.000 0.239 20 R C 1.961 178.307 176.300 0.077 0.000 1.135 20 R CA 1.741 57.887 56.100 0.075 0.000 0.967 20 R CB -0.199 30.145 30.300 0.072 0.000 0.861 20 R HN 0.242 nan 8.270 nan 0.000 0.442 21 R N -1.208 119.324 120.500 0.053 0.000 2.241 21 R HA -0.097 4.250 4.340 0.012 0.000 0.224 21 R C 0.816 177.086 176.300 -0.049 0.000 1.101 21 R CA 1.330 57.435 56.100 0.009 0.000 0.995 21 R CB -0.218 29.980 30.300 -0.171 0.000 0.870 21 R HN 0.453 nan 8.270 nan 0.000 0.463 22 H N -0.906 118.127 119.070 -0.060 0.000 2.520 22 H HA 0.247 4.807 4.556 0.008 0.000 0.284 22 H C -0.391 174.907 175.328 -0.050 0.000 1.037 22 H CA -0.092 55.915 56.048 -0.069 0.000 1.168 22 H CB 0.392 30.055 29.762 -0.165 0.000 1.497 22 H HN 0.013 nan 8.280 nan 0.000 0.547 23 N N 2.232 120.975 118.700 0.073 0.000 2.750 23 N HA 0.149 4.897 4.740 0.012 0.000 0.253 23 N C -2.818 172.723 175.510 0.052 0.000 1.408 23 N CA -0.734 52.346 53.050 0.050 0.000 0.780 23 N CB 2.483 40.998 38.487 0.047 0.000 1.191 23 N HN 0.270 nan 8.380 nan 0.000 0.511 24 P HA 0.522 nan 4.420 nan 0.000 0.287 24 P C 0.280 177.590 177.300 0.017 0.000 1.292 24 P CA -0.632 62.483 63.100 0.025 0.000 0.879 24 P CB 1.771 33.483 31.700 0.021 0.000 1.214 25 I N -3.257 117.265 120.570 -0.080 0.000 3.079 25 I HA 0.303 4.481 4.170 0.012 0.000 0.295 25 I C 0.052 176.135 176.117 -0.056 0.000 1.094 25 I CA -0.967 60.190 61.300 -0.238 0.000 1.295 25 I CB 0.093 37.749 38.000 -0.575 0.000 1.443 25 I HN 0.175 nan 8.210 nan 0.000 0.607 26 W N 2.286 123.471 121.300 -0.192 0.000 2.257 26 W HA 0.201 4.862 4.660 0.001 0.000 0.337 26 W C -1.759 174.666 176.519 -0.158 0.000 1.321 26 W CA -1.711 55.563 57.345 -0.118 0.000 1.267 26 W CB -0.953 28.460 29.460 -0.078 0.000 1.187 26 W HN 0.449 nan 8.180 nan 0.000 0.565 27 P HA -0.215 nan 4.420 nan 0.000 0.218 27 P C 1.374 178.681 177.300 0.011 0.000 1.148 27 P CA 2.244 65.361 63.100 0.028 0.000 0.822 27 P CB 0.205 31.913 31.700 0.013 0.000 0.784 28 E N -0.734 119.485 120.200 0.032 0.000 2.285 28 E HA -0.115 4.242 4.350 0.012 0.000 0.194 28 E C 1.818 178.412 176.600 -0.011 0.000 0.997 28 E CA 0.478 56.882 56.400 0.007 0.000 0.845 28 E CB -1.004 28.693 29.700 -0.004 0.000 0.782 28 E HN 0.137 nan 8.360 nan 0.000 0.491 29 L N 1.548 122.761 121.223 -0.016 0.000 2.131 29 L HA -0.030 4.317 4.340 0.012 0.000 0.206 29 L C 2.348 179.104 176.870 -0.189 0.000 1.087 29 L CA 1.835 56.569 54.840 -0.176 0.000 0.767 29 L CB -0.282 41.509 42.059 -0.448 0.000 0.917 29 L HN 0.190 nan 8.230 nan 0.000 0.441 30 E N -0.323 119.790 120.200 -0.145 0.000 2.051 30 E HA -0.244 4.113 4.350 0.012 0.000 0.192 30 E C 2.102 178.673 176.600 -0.049 0.000 0.991 30 E CA 1.201 57.542 56.400 -0.100 0.000 0.799 30 E CB -0.169 29.486 29.700 -0.075 0.000 0.748 30 E HN 0.593 nan 8.360 nan 0.000 0.449 31 A N 0.575 123.374 122.820 -0.035 0.000 1.883 31 A HA -0.172 4.156 4.320 0.012 0.000 0.217 31 A C 2.427 180.015 177.584 0.007 0.000 1.186 31 A CA 1.676 53.707 52.037 -0.010 0.000 0.624 31 A CB -0.795 18.201 19.000 -0.007 0.000 0.822 31 A HN 0.247 nan 8.150 nan 0.000 0.444 32 V N -0.027 119.872 119.914 -0.025 0.000 2.358 32 V HA -0.242 3.886 4.120 0.012 0.000 0.246 32 V C 2.575 178.664 176.094 -0.009 0.000 1.047 32 V CA 1.889 64.171 62.300 -0.029 0.000 1.035 32 V CB -0.717 31.009 31.823 -0.161 0.000 0.658 32 V HN 0.569 nan 8.190 nan 0.000 0.452 33 L N -0.464 120.737 121.223 -0.036 0.000 2.012 33 L HA -0.185 4.162 4.340 0.012 0.000 0.210 33 L C 2.735 179.687 176.870 0.137 0.000 1.073 33 L CA 1.491 56.378 54.840 0.078 0.000 0.748 33 L CB -0.605 41.534 42.059 0.132 0.000 0.891 33 L HN 0.251 nan 8.230 nan 0.000 0.431 34 K N -0.384 120.052 120.400 0.061 0.000 2.057 34 K HA -0.052 4.276 4.320 0.012 0.000 0.206 34 K C 2.263 178.892 176.600 0.048 0.000 1.050 34 K CA 1.195 57.485 56.287 0.005 0.000 0.935 34 K CB -0.477 32.010 32.500 -0.022 0.000 0.715 34 K HN 0.174 nan 8.250 nan 0.000 0.439 35 S N 0.714 116.476 115.700 0.103 0.000 2.383 35 S HA -0.134 4.343 4.470 0.012 0.000 0.229 35 S C 1.267 175.930 174.600 0.104 0.000 1.030 35 S CA 1.147 59.411 58.200 0.107 0.000 1.002 35 S CB -0.282 63.004 63.200 0.143 0.000 0.829 35 S HN 0.388 nan 8.310 nan 0.000 0.467 36 H N 0.329 119.425 119.070 0.045 0.000 2.555 36 H HA 0.353 4.915 4.556 0.011 0.000 0.283 36 H C 1.420 176.836 175.328 0.147 0.000 1.037 36 H CA 0.078 56.177 56.048 0.086 0.000 1.169 36 H CB -0.536 29.271 29.762 0.074 0.000 1.375 36 H HN 0.413 nan 8.280 nan 0.000 0.582 37 G N -0.240 108.665 108.800 0.175 0.000 2.147 37 G HA2 -0.224 3.743 3.960 0.012 0.000 0.244 37 G HA3 -0.224 3.743 3.960 0.012 0.000 0.244 37 G C 0.364 175.348 174.900 0.140 0.000 1.005 37 G CA 0.132 45.335 45.100 0.171 0.000 0.713 37 G HN 0.711 nan 8.290 nan 0.000 0.515 38 A N -0.138 122.707 122.820 0.042 0.000 2.327 38 A HA 0.793 5.121 4.320 0.012 0.000 0.283 38 A C -0.034 177.372 177.584 -0.296 0.000 1.127 38 A CA -0.047 51.965 52.037 -0.042 0.000 0.810 38 A CB 0.580 19.654 19.000 0.125 0.000 1.066 38 A HN 0.728 nan 8.150 nan 0.000 0.492 39 H N -0.060 118.990 119.070 -0.034 0.000 2.894 39 H HA 0.391 4.955 4.556 0.014 0.000 0.367 39 H C -0.362 174.972 175.328 0.011 0.000 1.144 39 H CA -0.410 55.641 56.048 0.006 0.000 1.180 39 H CB 0.951 30.706 29.762 -0.010 0.000 1.758 39 H HN 0.893 nan 8.280 nan 0.000 0.541 40 N N 0.567 119.360 118.700 0.154 0.000 2.714 40 N HA -0.273 4.474 4.740 0.012 0.000 0.253 40 N C -1.218 174.389 175.510 0.163 0.000 1.024 40 N CA 0.066 53.197 53.050 0.134 0.000 0.726 40 N CB -0.762 37.792 38.487 0.112 0.000 0.908 40 N HN 0.370 nan 8.380 nan 0.000 0.542 41 Y N 1.355 121.671 120.300 0.026 0.000 2.480 41 Y HA 0.503 5.062 4.550 0.016 0.000 0.341 41 Y C 0.238 176.147 175.900 0.015 0.000 1.031 41 Y CA -1.179 56.941 58.100 0.033 0.000 1.295 41 Y CB -0.042 38.461 38.460 0.072 0.000 1.162 41 Y HN 0.296 nan 8.280 nan 0.000 0.523 42 A N 7.479 130.507 122.820 0.346 0.000 2.386 42 A HA 0.818 5.145 4.320 0.012 0.000 0.311 42 A C -1.336 176.240 177.584 -0.013 0.000 1.068 42 A CA -0.749 51.320 52.037 0.053 0.000 0.743 42 A CB 0.952 19.993 19.000 0.068 0.000 1.258 42 A HN 0.672 nan 8.150 nan 0.000 0.429 43 I N 1.568 121.967 120.570 -0.285 0.000 2.499 43 I HA 0.395 4.572 4.170 0.012 0.000 0.288 43 I C -1.548 174.319 176.117 -0.415 0.000 1.048 43 I CA -0.416 60.762 61.300 -0.202 0.000 1.062 43 I CB 1.920 39.850 38.000 -0.117 0.000 1.238 43 I HN 0.663 nan 8.210 nan 0.000 0.426 44 Y N 5.614 125.935 120.300 0.036 0.000 2.393 44 Y HA 0.515 5.075 4.550 0.017 0.000 0.341 44 Y C -0.333 175.586 175.900 0.030 0.000 0.988 44 Y CA -0.921 57.206 58.100 0.044 0.000 1.078 44 Y CB 1.941 40.441 38.460 0.067 0.000 1.203 44 Y HN 0.363 nan 8.280 nan 0.000 0.453 45 L N 3.942 125.231 121.223 0.110 0.000 2.292 45 L HA 0.421 4.768 4.340 0.012 0.000 0.284 45 L C -0.505 176.388 176.870 0.039 0.000 1.065 45 L CA -0.238 54.590 54.840 -0.020 0.000 0.806 45 L CB 0.849 42.835 42.059 -0.122 0.000 1.175 45 L HN 0.605 nan 8.230 nan 0.000 0.431 46 D N 3.985 124.396 120.400 0.018 0.000 2.485 46 D HA 0.161 4.808 4.640 0.012 0.000 0.221 46 D C 0.661 176.956 176.300 -0.010 0.000 1.112 46 D CA -0.129 53.918 54.000 0.077 0.000 0.911 46 D CB 0.825 41.743 40.800 0.197 0.000 1.019 46 D HN 0.643 nan 8.370 nan 0.000 0.516 47 K N 1.846 122.252 120.400 0.011 0.000 2.063 47 K HA -0.148 4.179 4.320 0.012 0.000 0.208 47 K C 1.824 178.518 176.600 0.156 0.000 1.048 47 K CA 1.397 57.737 56.287 0.088 0.000 0.928 47 K CB 0.084 32.675 32.500 0.151 0.000 0.713 47 K HN 0.396 nan 8.250 nan 0.000 0.442 48 A N 1.446 124.323 122.820 0.094 0.000 1.972 48 A HA -0.137 4.191 4.320 0.012 0.000 0.219 48 A C 1.804 179.429 177.584 0.068 0.000 1.169 48 A CA 1.242 53.325 52.037 0.076 0.000 0.635 48 A CB -0.183 18.850 19.000 0.055 0.000 0.810 48 A HN 0.229 nan 8.150 nan 0.000 0.446 49 R N -1.431 119.106 120.500 0.061 0.000 2.397 49 R HA 0.118 4.465 4.340 0.012 0.000 0.241 49 R C -0.372 175.932 176.300 0.007 0.000 0.914 49 R CA 0.118 56.240 56.100 0.037 0.000 1.071 49 R CB 0.230 30.559 30.300 0.049 0.000 1.116 49 R HN 0.408 nan 8.270 nan 0.000 0.524 50 N N 1.159 119.867 118.700 0.014 0.000 2.740 50 N HA -0.168 4.580 4.740 0.012 0.000 0.248 50 N C -1.047 174.372 175.510 -0.151 0.000 1.062 50 N CA 1.011 54.040 53.050 -0.036 0.000 0.704 50 N CB -1.208 37.296 38.487 0.029 0.000 0.968 50 N HN 0.268 nan 8.380 nan 0.000 0.547 51 L N -0.146 120.963 121.223 -0.190 0.000 2.333 51 L HA 0.616 4.963 4.340 0.012 0.000 0.269 51 L C 0.273 176.927 176.870 -0.360 0.000 1.010 51 L CA -0.830 53.822 54.840 -0.313 0.000 0.818 51 L CB 1.757 43.585 42.059 -0.385 0.000 1.306 51 L HN -0.053 nan 8.230 nan 0.000 0.430 52 L N 2.306 123.260 121.223 -0.449 0.000 2.342 52 L HA 0.457 4.804 4.340 0.012 0.000 0.276 52 L C -1.158 175.502 176.870 -0.351 0.000 0.997 52 L CA -0.183 54.463 54.840 -0.322 0.000 0.838 52 L CB 1.413 43.283 42.059 -0.315 0.000 1.224 52 L HN 0.345 nan 8.230 nan 0.000 0.416 53 F N 2.467 122.398 119.950 -0.032 0.000 2.405 53 F HA 0.643 5.176 4.527 0.010 0.000 0.355 53 F C 0.657 176.429 175.800 -0.047 0.000 1.121 53 F CA -0.377 57.603 58.000 -0.032 0.000 1.112 53 F CB 1.549 40.556 39.000 0.011 0.000 1.126 53 F HN 0.446 nan 8.300 nan 0.000 0.481 54 A N 5.531 128.270 122.820 -0.135 0.000 2.355 54 A HA 0.895 5.222 4.320 0.012 0.000 0.324 54 A C -0.930 176.478 177.584 -0.293 0.000 1.117 54 A CA -0.725 51.128 52.037 -0.306 0.000 0.785 54 A CB 1.737 20.237 19.000 -0.832 0.000 1.254 54 A HN 0.665 nan 8.150 nan 0.000 0.453 55 M N 2.683 122.252 119.600 -0.052 0.000 2.324 55 M HA 0.625 5.113 4.480 0.012 0.000 0.288 55 M C -2.241 174.052 176.300 -0.012 0.000 1.097 55 M CA -0.727 54.567 55.300 -0.009 0.000 0.928 55 M CB 1.366 34.016 32.600 0.083 0.000 1.648 55 M HN 0.915 nan 8.290 nan 0.000 0.460 56 V N 4.797 124.634 119.914 -0.128 0.000 2.851 56 V HA 0.528 4.655 4.120 0.012 0.000 0.307 56 V C -1.253 174.671 176.094 -0.283 0.000 1.129 56 V CA -0.421 61.706 62.300 -0.288 0.000 0.932 56 V CB 2.596 33.939 31.823 -0.800 0.000 1.024 56 V HN 0.946 nan 8.190 nan 0.000 0.426 57 E N 6.252 126.340 120.200 -0.187 0.000 2.197 57 E HA 0.533 4.890 4.350 0.012 0.000 0.281 57 E C -0.655 175.855 176.600 -0.150 0.000 0.995 57 E CA -0.532 55.782 56.400 -0.144 0.000 0.808 57 E CB 1.865 31.531 29.700 -0.057 0.000 1.093 57 E HN 0.634 nan 8.360 nan 0.000 0.394 58 I N -0.128 120.335 120.570 -0.179 0.000 2.785 58 I HA 0.296 4.473 4.170 0.012 0.000 0.302 58 I C 0.405 176.508 176.117 -0.022 0.000 1.069 58 I CA -0.840 60.397 61.300 -0.105 0.000 1.045 58 I CB 1.604 39.447 38.000 -0.261 0.000 1.236 58 I HN 0.569 nan 8.210 nan 0.000 0.429 59 E N 2.035 122.271 120.200 0.061 0.000 2.170 59 E HA 0.019 4.376 4.350 0.012 0.000 0.191 59 E C 0.412 177.031 176.600 0.032 0.000 0.981 59 E CA 0.672 57.092 56.400 0.034 0.000 0.830 59 E CB 0.254 29.999 29.700 0.075 0.000 0.775 59 E HN 0.654 nan 8.360 nan 0.000 0.470 60 S N -0.236 115.505 115.700 0.069 0.000 2.575 60 S HA 0.121 4.598 4.470 0.012 0.000 0.278 60 S C 0.396 175.069 174.600 0.123 0.000 1.139 60 S CA -0.715 57.530 58.200 0.075 0.000 0.954 60 S CB 1.553 64.796 63.200 0.072 0.000 1.054 60 S HN -0.078 nan 8.310 nan 0.000 0.483 61 E N 2.816 123.075 120.200 0.098 0.000 2.051 61 E HA -0.156 4.201 4.350 0.012 0.000 0.192 61 E C 1.540 178.241 176.600 0.169 0.000 0.991 61 E CA 1.346 57.828 56.400 0.136 0.000 0.799 61 E CB -0.179 29.572 29.700 0.086 0.000 0.748 61 E HN 0.901 nan 8.360 nan 0.000 0.449 62 E N 0.669 120.937 120.200 0.113 0.000 2.077 62 E HA -0.176 4.181 4.350 0.012 0.000 0.193 62 E C 2.182 178.852 176.600 0.116 0.000 0.989 62 E CA 0.827 57.284 56.400 0.095 0.000 0.800 62 E CB 0.102 29.837 29.700 0.059 0.000 0.746 62 E HN 0.079 nan 8.360 nan 0.000 0.452 63 R N -0.064 120.516 120.500 0.134 0.000 2.081 63 R HA -0.137 4.210 4.340 0.012 0.000 0.235 63 R C 2.286 178.756 176.300 0.282 0.000 1.131 63 R CA 1.577 57.771 56.100 0.156 0.000 0.960 63 R CB -0.510 29.853 30.300 0.105 0.000 0.856 63 R HN 0.479 nan 8.270 nan 0.000 0.436 64 W N 2.002 123.354 121.300 0.087 0.000 2.358 64 W HA -0.208 4.456 4.660 0.007 0.000 0.303 64 W C 0.868 177.418 176.519 0.052 0.000 1.208 64 W CA 1.456 58.840 57.345 0.065 0.000 1.274 64 W CB -0.169 29.305 29.460 0.023 0.000 1.138 64 W HN 0.111 nan 8.180 nan 0.000 0.515 65 N N 0.833 119.560 118.700 0.046 0.000 2.309 65 N HA -0.109 4.638 4.740 0.012 0.000 0.182 65 N C 1.783 177.247 175.510 -0.077 0.000 1.018 65 N CA 1.886 54.899 53.050 -0.062 0.000 0.876 65 N CB -0.787 37.725 38.487 0.041 0.000 0.972 65 N HN 0.146 nan 8.380 nan 0.000 0.434 66 A N -0.005 122.817 122.820 0.005 0.000 2.119 66 A HA -0.005 4.322 4.320 0.012 0.000 0.217 66 A C 2.100 179.634 177.584 -0.083 0.000 1.153 66 A CA 0.606 52.664 52.037 0.035 0.000 0.692 66 A CB -0.440 18.652 19.000 0.153 0.000 0.799 66 A HN 0.098 nan 8.150 nan 0.000 0.458 67 V N -0.110 119.637 119.914 -0.279 0.000 2.469 67 V HA -0.293 3.835 4.120 0.012 0.000 0.251 67 V C 2.941 178.745 176.094 -0.482 0.000 1.064 67 V CA 1.832 63.795 62.300 -0.561 0.000 1.066 67 V CB -1.155 30.222 31.823 -0.742 0.000 0.667 67 V HN 0.600 nan 8.190 nan 0.000 0.461 68 A N -0.692 121.914 122.820 -0.358 0.000 2.067 68 A HA -0.147 4.180 4.320 0.012 0.000 0.219 68 A C 2.384 179.888 177.584 -0.132 0.000 1.158 68 A CA 1.855 53.742 52.037 -0.250 0.000 0.661 68 A CB -0.418 18.629 19.000 0.079 0.000 0.801 68 A HN 0.507 nan 8.150 nan 0.000 0.452 69 S N -0.339 115.296 115.700 -0.109 0.000 2.496 69 S HA 0.011 4.488 4.470 0.012 0.000 0.224 69 S C 1.162 175.723 174.600 -0.066 0.000 0.996 69 S CA 0.691 58.861 58.200 -0.050 0.000 0.927 69 S CB -0.353 62.839 63.200 -0.014 0.000 0.774 69 S HN 0.823 nan 8.310 nan 0.000 0.524 70 T N 0.160 114.634 114.554 -0.132 0.000 2.913 70 T HA 0.229 4.586 4.350 0.012 0.000 0.297 70 T C 0.667 175.309 174.700 -0.097 0.000 1.029 70 T CA -0.424 61.606 62.100 -0.116 0.000 1.104 70 T CB 1.104 69.861 68.868 -0.186 0.000 0.964 70 T HN 0.033 nan 8.240 nan 0.000 0.532 71 D N 0.992 121.363 120.400 -0.049 0.000 2.097 71 D HA -0.147 4.501 4.640 0.012 0.000 0.195 71 D C 1.968 178.270 176.300 0.003 0.000 0.989 71 D CA 1.311 55.302 54.000 -0.016 0.000 0.827 71 D CB -0.336 40.461 40.800 -0.005 0.000 0.966 71 D HN 0.378 nan 8.370 nan 0.000 0.456 72 V N -0.264 119.645 119.914 -0.008 0.000 2.343 72 V HA -0.249 3.878 4.120 0.012 0.000 0.247 72 V C 2.537 178.655 176.094 0.041 0.000 1.051 72 V CA 2.070 64.411 62.300 0.068 0.000 1.036 72 V CB -0.397 31.451 31.823 0.041 0.000 0.654 72 V HN 0.621 nan 8.190 nan 0.000 0.451 73 C N -0.201 118.987 119.300 -0.187 0.000 2.440 73 C HA -0.153 4.314 4.460 0.012 0.000 0.278 73 C C 2.643 177.427 174.990 -0.343 0.000 1.295 73 C CA 1.684 60.435 59.018 -0.445 0.000 1.738 73 C CB -1.097 26.184 27.740 -0.765 0.000 1.987 73 C HN 0.721 nan 8.230 nan 0.000 0.492 74 Q N -0.309 119.409 119.800 -0.136 0.000 2.050 74 Q HA -0.136 4.211 4.340 0.012 0.000 0.202 74 Q C 2.516 178.621 176.000 0.175 0.000 0.980 74 Q CA 1.577 57.411 55.803 0.051 0.000 0.840 74 Q CB -0.174 28.597 28.738 0.054 0.000 0.898 74 Q HN 0.630 nan 8.270 nan 0.000 0.424 75 R N -0.329 120.293 120.500 0.204 0.000 2.148 75 R HA -0.117 4.230 4.340 0.012 0.000 0.223 75 R C 1.975 178.553 176.300 0.463 0.000 1.088 75 R CA 0.862 57.147 56.100 0.309 0.000 0.985 75 R CB -0.227 30.239 30.300 0.276 0.000 0.880 75 R HN 0.513 nan 8.270 nan 0.000 0.451 76 W N 0.461 121.866 121.300 0.176 0.000 2.379 76 W HA -0.218 4.449 4.660 0.013 0.000 0.307 76 W C 0.904 177.495 176.519 0.120 0.000 1.200 76 W CA 0.936 58.210 57.345 -0.118 0.000 1.297 76 W CB -0.309 28.913 29.460 -0.397 0.000 1.140 76 W HN 0.158 nan 8.180 nan 0.000 0.507 77 W N 1.313 122.672 121.300 0.098 0.000 2.374 77 W HA -0.134 4.533 4.660 0.012 0.000 0.288 77 W C 2.464 178.949 176.519 -0.056 0.000 1.218 77 W CA 1.487 58.816 57.345 -0.027 0.000 1.245 77 W CB -1.245 28.254 29.460 0.065 0.000 1.126 77 W HN 0.016 nan 8.180 nan 0.000 0.545 78 K N -0.427 120.125 120.400 0.253 0.000 2.057 78 K HA -0.264 4.063 4.320 0.012 0.000 0.207 78 K C 2.175 178.851 176.600 0.127 0.000 1.049 78 K CA 1.595 57.981 56.287 0.166 0.000 0.931 78 K CB -0.870 31.735 32.500 0.176 0.000 0.714 78 K HN 0.048 nan 8.250 nan 0.000 0.440 79 Y N 1.191 121.479 120.300 -0.019 0.000 2.165 79 Y HA -0.186 4.370 4.550 0.008 0.000 0.286 79 Y C 1.841 177.602 175.900 -0.231 0.000 1.155 79 Y CA 1.592 59.631 58.100 -0.102 0.000 1.164 79 Y CB -0.140 38.254 38.460 -0.110 0.000 0.978 79 Y HN 0.072 nan 8.280 nan 0.000 0.513 80 M N 0.277 119.573 119.600 -0.507 0.000 2.557 80 M HA -0.081 4.406 4.480 0.012 0.000 0.259 80 M C 2.028 178.173 176.300 -0.259 0.000 1.086 80 M CA 1.531 56.498 55.300 -0.554 0.000 1.096 80 M CB -1.859 30.436 32.600 -0.508 0.000 1.424 80 M HN 0.508 nan 8.290 nan 0.000 0.488 81 T N -0.955 113.508 114.554 -0.151 0.000 2.977 81 T HA -0.151 4.207 4.350 0.012 0.000 0.271 81 T C 0.994 175.641 174.700 -0.090 0.000 1.105 81 T CA 1.565 63.610 62.100 -0.092 0.000 1.116 81 T CB -0.618 68.225 68.868 -0.043 0.000 0.878 81 T HN 0.437 nan 8.240 nan 0.000 0.509 82 D N 1.814 122.142 120.400 -0.120 0.000 2.355 82 D HA -0.022 4.625 4.640 0.012 0.000 0.218 82 D C 1.740 177.990 176.300 -0.084 0.000 1.004 82 D CA 0.746 54.694 54.000 -0.088 0.000 0.880 82 D CB -0.337 40.419 40.800 -0.073 0.000 0.911 82 D HN 0.578 nan 8.370 nan 0.000 0.528 83 V N -2.770 117.083 119.914 -0.102 0.000 3.556 83 V HA 0.413 4.540 4.120 0.012 0.000 0.287 83 V C 0.460 176.544 176.094 -0.017 0.000 1.422 83 V CA -0.088 62.190 62.300 -0.037 0.000 1.038 83 V CB -0.758 31.065 31.823 -0.001 0.000 0.850 83 V HN 0.311 nan 8.190 nan 0.000 0.437 84 M N -1.560 118.013 119.600 -0.045 0.000 2.534 84 M HA 0.736 5.223 4.480 0.012 0.000 0.280 84 M C -3.380 172.878 176.300 -0.071 0.000 1.217 84 M CA -1.541 53.723 55.300 -0.060 0.000 0.893 84 M CB 1.757 34.323 32.600 -0.058 0.000 1.730 84 M HN -0.230 nan 8.290 nan 0.000 0.483 85 P HA 0.343 nan 4.420 nan 0.000 0.265 85 P C -1.197 176.046 177.300 -0.096 0.000 1.193 85 P CA 0.243 63.297 63.100 -0.076 0.000 0.765 85 P CB 0.648 32.304 31.700 -0.073 0.000 0.823 86 A N 3.196 125.959 122.820 -0.094 0.000 2.498 86 A HA 0.525 4.852 4.320 0.012 0.000 0.298 86 A C -0.478 177.043 177.584 -0.106 0.000 1.075 86 A CA -0.800 51.162 52.037 -0.126 0.000 0.714 86 A CB 0.989 19.916 19.000 -0.121 0.000 1.299 86 A HN 0.540 nan 8.150 nan 0.000 0.407 87 N N 1.070 119.691 118.700 -0.133 0.000 2.381 87 N HA 0.327 5.075 4.740 0.012 0.000 0.254 87 N C -1.927 173.542 175.510 -0.068 0.000 1.264 87 N CA -1.203 51.788 53.050 -0.098 0.000 0.942 87 N CB 0.558 38.974 38.487 -0.117 0.000 1.190 87 N HN 0.354 nan 8.380 nan 0.000 0.495 88 P HA -0.175 nan 4.420 nan 0.000 0.217 88 P C 0.281 177.576 177.300 -0.010 0.000 1.148 88 P CA 1.190 64.277 63.100 -0.022 0.000 0.828 88 P CB 0.024 31.715 31.700 -0.015 0.000 0.783 89 D N -2.490 117.903 120.400 -0.012 0.000 2.352 89 D HA -0.068 4.580 4.640 0.012 0.000 0.232 89 D C 0.406 176.733 176.300 0.044 0.000 1.055 89 D CA 0.078 54.091 54.000 0.022 0.000 0.891 89 D CB -0.900 39.918 40.800 0.030 0.000 0.897 89 D HN -0.012 nan 8.370 nan 0.000 0.529 90 N N -0.895 117.802 118.700 -0.005 0.000 2.980 90 N HA -0.173 4.575 4.740 0.012 0.000 0.219 90 N C -0.435 174.986 175.510 -0.148 0.000 0.883 90 N CA 1.108 54.156 53.050 -0.003 0.000 1.018 90 N CB -1.786 36.771 38.487 0.117 0.000 1.041 90 N HN 0.522 nan 8.380 nan 0.000 0.592 91 S N 1.212 116.718 115.700 -0.323 0.000 2.572 91 S HA 0.414 4.891 4.470 0.012 0.000 0.279 91 S C -2.203 171.959 174.600 -0.729 0.000 1.341 91 S CA -0.852 56.734 58.200 -1.023 0.000 1.043 91 S CB 1.431 64.077 63.200 -0.923 0.000 0.887 91 S HN 0.133 nan 8.310 nan 0.000 0.516 92 P HA 0.108 nan 4.420 nan 0.000 0.271 92 P C -0.325 176.818 177.300 -0.263 0.000 1.218 92 P CA -0.441 62.421 63.100 -0.396 0.000 0.780 92 P CB 0.437 31.978 31.700 -0.265 0.000 0.901 93 V N 2.464 122.279 119.914 -0.164 0.000 2.540 93 V HA 0.177 4.304 4.120 0.012 0.000 0.297 93 V C 1.058 177.106 176.094 -0.076 0.000 1.024 93 V CA 1.166 63.398 62.300 -0.113 0.000 1.105 93 V CB 0.029 31.799 31.823 -0.087 0.000 0.938 93 V HN 0.775 nan 8.190 nan 0.000 0.482 94 S N 3.714 119.382 115.700 -0.052 0.000 2.570 94 S HA 0.731 5.208 4.470 0.012 0.000 0.270 94 S C -0.963 173.657 174.600 0.033 0.000 1.149 94 S CA -0.486 57.727 58.200 0.022 0.000 0.837 94 S CB 2.209 65.427 63.200 0.030 0.000 1.124 94 S HN 0.682 nan 8.310 nan 0.000 0.465 95 S N 1.636 117.393 115.700 0.095 0.000 2.575 95 S HA 0.373 4.850 4.470 0.012 0.000 0.278 95 S C -1.295 173.404 174.600 0.164 0.000 1.139 95 S CA -0.662 57.593 58.200 0.091 0.000 0.954 95 S CB 1.706 64.944 63.200 0.062 0.000 1.054 95 S HN 0.750 nan 8.310 nan 0.000 0.483 96 E N 3.033 123.317 120.200 0.139 0.000 2.290 96 E HA 0.277 4.634 4.350 0.012 0.000 0.277 96 E C -0.845 175.847 176.600 0.153 0.000 1.035 96 E CA -0.177 56.326 56.400 0.171 0.000 0.873 96 E CB 0.470 30.240 29.700 0.115 0.000 1.029 96 E HN 0.469 nan 8.360 nan 0.000 0.419 97 L N 3.476 124.807 121.223 0.180 0.000 2.379 97 L HA 0.293 4.641 4.340 0.012 0.000 0.269 97 L C 0.274 177.211 176.870 0.110 0.000 1.084 97 L CA -0.505 54.424 54.840 0.148 0.000 0.802 97 L CB 1.216 43.380 42.059 0.176 0.000 1.175 97 L HN 0.546 nan 8.230 nan 0.000 0.448 98 Q N 2.182 122.036 119.800 0.089 0.000 2.314 98 Q HA 0.169 4.516 4.340 0.012 0.000 0.259 98 Q C -0.590 175.451 176.000 0.067 0.000 0.951 98 Q CA -0.541 55.303 55.803 0.069 0.000 0.909 98 Q CB 1.409 30.182 28.738 0.059 0.000 1.236 98 Q HN 0.528 nan 8.270 nan 0.000 0.444 99 E N 2.965 123.199 120.200 0.057 0.000 2.366 99 E HA 0.048 4.405 4.350 0.012 0.000 0.266 99 E C 0.238 176.884 176.600 0.077 0.000 1.015 99 E CA -0.077 56.361 56.400 0.063 0.000 0.906 99 E CB 0.762 30.482 29.700 0.034 0.000 0.979 99 E HN 0.613 nan 8.360 nan 0.000 0.443 100 V N 2.678 122.658 119.914 0.111 0.000 3.556 100 V HA 0.399 4.527 4.120 0.012 0.000 0.287 100 V C -0.197 176.037 176.094 0.233 0.000 1.422 100 V CA -0.326 62.052 62.300 0.130 0.000 1.038 100 V CB -0.169 31.714 31.823 0.099 0.000 0.850 100 V HN 0.507 nan 8.190 nan 0.000 0.437 101 F N 0.551 120.531 119.950 0.049 0.000 2.672 101 F HA 0.720 5.255 4.527 0.012 0.000 0.311 101 F C -1.995 173.877 175.800 0.121 0.000 1.113 101 F CA -1.784 56.248 58.000 0.054 0.000 0.996 101 F CB 1.894 40.897 39.000 0.006 0.000 1.286 101 F HN 0.046 nan 8.300 nan 0.000 0.441 102 Y N 7.083 126.838 120.300 -0.909 0.000 2.313 102 Y HA 0.605 5.161 4.550 0.011 0.000 0.320 102 Y C -2.360 173.053 175.900 -0.812 0.000 1.171 102 Y CA -0.994 56.652 58.100 -0.756 0.000 1.093 102 Y CB 1.414 39.679 38.460 -0.324 0.000 1.224 102 Y HN 0.728 nan 8.280 nan 0.000 0.421 103 L N 9.228 129.650 121.223 -1.334 0.000 2.353 103 L HA 0.714 5.061 4.340 0.012 0.000 0.270 103 L C -2.417 174.018 176.870 -0.726 0.000 1.003 103 L CA -1.735 52.648 54.840 -0.762 0.000 0.862 103 L CB 0.445 42.235 42.059 -0.449 0.000 1.221 103 L HN 0.558 nan 8.230 nan 0.000 0.430 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 62.943 63.100 -0.262 0.000 0.800 104 P CB 0.000 31.691 31.700 -0.014 0.000 0.726