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 1t1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.137 176.117 0.033 0.000 1.063 1 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 1 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 2 Q N 1.555 121.406 119.800 0.085 0.000 2.377 2 Q HA 0.760 5.100 4.340 0.000 0.000 0.271 2 Q C -1.207 174.906 176.000 0.188 0.000 1.077 2 Q CA -0.934 54.980 55.803 0.185 0.000 0.820 2 Q CB 3.288 32.122 28.738 0.161 0.000 1.347 2 Q HN 0.548 nan 8.270 nan 0.000 0.444 3 R N 0.505 121.174 120.500 0.283 0.000 2.564 3 R HA 0.360 4.700 4.340 0.000 0.000 0.284 3 R C -0.919 175.517 176.300 0.227 0.000 1.031 3 R CA -0.574 55.657 56.100 0.218 0.000 0.904 3 R CB 2.383 32.797 30.300 0.190 0.000 1.199 3 R HN 0.482 nan 8.270 nan 0.000 0.443 4 T N 3.920 118.563 114.554 0.148 0.000 2.907 4 T HA 0.255 4.605 4.350 0.000 0.000 0.298 4 T C -2.097 172.624 174.700 0.035 0.000 1.017 4 T CA -1.415 60.734 62.100 0.082 0.000 1.118 4 T CB 0.660 69.575 68.868 0.078 0.000 0.948 4 T HN 0.317 nan 8.240 nan 0.000 0.531 5 P HA 0.266 nan 4.420 nan 0.000 0.275 5 P C -0.857 176.438 177.300 -0.008 0.000 1.227 5 P CA -0.423 62.649 63.100 -0.046 0.000 0.781 5 P CB 0.764 32.257 31.700 -0.345 0.000 0.906 6 K N 2.446 122.871 120.400 0.042 0.000 2.118 6 K HA 0.554 4.874 4.320 0.000 0.000 0.267 6 K C -0.019 176.594 176.600 0.021 0.000 0.991 6 K CA -0.698 55.613 56.287 0.039 0.000 0.916 6 K CB 0.805 33.341 32.500 0.061 0.000 1.041 6 K HN 0.398 nan 8.250 nan 0.000 0.455 7 I N 2.077 122.673 120.570 0.043 0.000 2.582 7 I HA 0.280 4.450 4.170 0.000 0.000 0.292 7 I C -0.633 175.569 176.117 0.142 0.000 1.066 7 I CA -0.604 60.735 61.300 0.065 0.000 1.053 7 I CB 1.760 39.781 38.000 0.033 0.000 1.241 7 I HN 0.597 nan 8.210 nan 0.000 0.421 8 Q N 4.253 124.196 119.800 0.239 0.000 2.285 8 Q HA 0.611 4.951 4.340 0.000 0.000 0.269 8 Q C -1.406 174.860 176.000 0.443 0.000 1.030 8 Q CA -0.670 55.338 55.803 0.343 0.000 0.788 8 Q CB 3.583 32.550 28.738 0.383 0.000 1.266 8 Q HN 0.418 nan 8.270 nan 0.000 0.438 9 V N 3.750 123.907 119.914 0.405 0.000 2.448 9 V HA 0.648 4.768 4.120 0.000 0.000 0.295 9 V C -1.021 175.388 176.094 0.524 0.000 1.025 9 V CA -0.669 61.819 62.300 0.312 0.000 0.859 9 V CB 0.448 32.424 31.823 0.255 0.000 0.988 9 V HN 0.751 nan 8.190 nan 0.000 0.431 10 Y N 1.557 121.982 120.300 0.208 0.000 2.741 10 Y HA 0.751 5.301 4.550 0.000 0.000 0.339 10 Y C -0.359 175.595 175.900 0.089 0.000 1.226 10 Y CA -1.287 56.992 58.100 0.298 0.000 1.072 10 Y CB 0.927 39.520 38.460 0.222 0.000 1.331 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.948 116.837 115.700 0.316 0.000 2.617 11 S HA 0.442 4.912 4.470 0.000 0.000 0.283 11 S C 0.745 175.466 174.600 0.201 0.000 1.189 11 S CA -0.574 57.716 58.200 0.150 0.000 1.036 11 S CB 2.136 65.543 63.200 0.344 0.000 1.014 11 S HN 1.017 nan 8.310 nan 0.000 0.522 12 R N 0.640 121.182 120.500 0.070 0.000 2.096 12 R HA -0.036 4.304 4.340 0.000 0.000 0.235 12 R C -0.169 175.978 176.300 -0.254 0.000 1.127 12 R CA 1.274 57.294 56.100 -0.134 0.000 0.968 12 R CB -0.192 29.896 30.300 -0.352 0.000 0.861 12 R HN 0.854 nan 8.270 nan 0.000 0.440 13 H N -1.076 118.119 119.070 0.208 0.000 2.771 13 H HA 0.372 4.928 4.556 0.000 0.000 0.367 13 H C -2.416 173.021 175.328 0.181 0.000 1.172 13 H CA -2.512 53.633 56.048 0.163 0.000 1.186 13 H CB 1.369 31.213 29.762 0.137 0.000 1.790 13 H HN -0.028 nan 8.280 nan 0.000 0.556 14 P HA -0.019 nan 4.420 nan 0.000 0.260 14 P C -0.807 176.629 177.300 0.225 0.000 1.172 14 P CA 0.259 63.488 63.100 0.215 0.000 0.760 14 P CB 0.276 32.065 31.700 0.149 0.000 0.773 15 A N 4.227 127.214 122.820 0.277 0.000 2.524 15 A HA 0.201 4.521 4.320 0.000 0.000 0.250 15 A C 0.236 177.923 177.584 0.171 0.000 1.078 15 A CA 0.387 52.608 52.037 0.307 0.000 0.761 15 A CB -0.143 19.146 19.000 0.483 0.000 1.012 15 A HN 0.433 nan 8.150 nan 0.000 0.500 16 E N 2.773 123.039 120.200 0.109 0.000 2.281 16 E HA 0.161 4.511 4.350 0.000 0.000 0.266 16 E C -1.188 175.427 176.600 0.025 0.000 0.893 16 E CA -0.860 55.575 56.400 0.058 0.000 0.798 16 E CB 1.056 30.775 29.700 0.033 0.000 1.245 16 E HN 0.675 nan 8.360 nan 0.000 0.410 17 N N 0.741 119.466 118.700 0.041 0.000 2.356 17 N HA 0.071 4.811 4.740 0.000 0.000 0.252 17 N C 1.313 176.819 175.510 -0.006 0.000 1.241 17 N CA 1.648 54.715 53.050 0.028 0.000 0.861 17 N CB 0.691 39.204 38.487 0.044 0.000 1.075 17 N HN 0.874 nan 8.380 nan 0.000 0.461 18 G N 1.423 110.207 108.800 -0.027 0.000 2.234 18 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 18 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 18 G C -0.071 174.788 174.900 -0.068 0.000 0.987 18 G CA 0.223 45.299 45.100 -0.040 0.000 0.625 18 G HN 0.562 nan 8.290 nan 0.000 0.532 19 K N 1.182 121.530 120.400 -0.088 0.000 2.240 19 K HA 0.545 4.865 4.320 0.000 0.000 0.271 19 K C 0.406 176.901 176.600 -0.175 0.000 1.018 19 K CA -0.158 56.068 56.287 -0.102 0.000 0.874 19 K CB 1.752 34.212 32.500 -0.066 0.000 1.098 19 K HN 0.146 nan 8.250 nan 0.000 0.458 20 S N 2.718 118.314 115.700 -0.173 0.000 2.561 20 S HA -0.044 4.426 4.470 0.000 0.000 0.294 20 S C -0.042 174.417 174.600 -0.235 0.000 1.294 20 S CA 0.266 58.323 58.200 -0.238 0.000 1.055 20 S CB 0.056 63.147 63.200 -0.182 0.000 0.819 20 S HN 0.694 nan 8.310 nan 0.000 0.503 21 N N 1.292 119.781 118.700 -0.352 0.000 3.449 21 N HA 0.496 5.236 4.740 0.000 0.000 0.312 21 N C -2.085 173.312 175.510 -0.188 0.000 1.582 21 N CA -0.502 52.482 53.050 -0.111 0.000 0.850 21 N CB 0.737 39.121 38.487 -0.172 0.000 1.822 21 N HN 0.494 nan 8.380 nan 0.000 0.577 22 F N 0.978 121.104 119.950 0.294 0.000 2.547 22 F HA 0.487 5.014 4.527 0.000 0.000 0.316 22 F C -0.182 175.627 175.800 0.014 0.000 1.121 22 F CA -0.725 57.397 58.000 0.204 0.000 0.911 22 F CB 1.594 40.627 39.000 0.054 0.000 1.179 22 F HN 0.198 nan 8.300 nan 0.000 0.443 23 L N 4.808 125.849 121.223 -0.303 0.000 2.275 23 L HA 0.562 4.902 4.340 0.000 0.000 0.288 23 L C -0.904 175.709 176.870 -0.428 0.000 1.046 23 L CA -0.179 54.136 54.840 -0.876 0.000 0.805 23 L CB 0.380 41.438 42.059 -1.669 0.000 1.193 23 L HN 0.469 nan 8.230 nan 0.000 0.426 24 N N 3.625 122.029 118.700 -0.494 0.000 2.370 24 N HA 0.459 5.199 4.740 0.000 0.000 0.303 24 N C -1.471 173.815 175.510 -0.373 0.000 1.103 24 N CA -0.343 52.447 53.050 -0.433 0.000 0.848 24 N CB 1.956 39.941 38.487 -0.835 0.000 1.235 24 N HN 0.640 nan 8.380 nan 0.000 0.496 25 c N 3.127 121.684 118.600 -0.072 0.000 2.407 25 c HA 0.409 4.979 4.570 0.000 0.000 0.328 25 c C -1.164 173.086 174.090 0.266 0.000 1.137 25 c CA -0.752 55.617 56.329 0.067 0.000 1.390 25 c CB -1.239 41.289 42.510 0.030 0.000 1.989 25 c HN 0.675 nan 8.230 nan 0.000 0.432 26 Y N 6.631 127.065 120.300 0.223 0.000 2.353 26 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 26 Y C -0.131 175.924 175.900 0.259 0.000 0.972 26 Y CA -0.596 57.687 58.100 0.304 0.000 1.157 26 Y CB 1.270 39.972 38.460 0.404 0.000 1.157 26 Y HN 0.657 nan 8.280 nan 0.000 0.495 27 V N 3.738 123.597 119.914 -0.093 0.000 2.448 27 V HA 0.929 5.049 4.120 0.000 0.000 0.295 27 V C -0.496 175.574 176.094 -0.041 0.000 1.025 27 V CA -0.312 61.929 62.300 -0.098 0.000 0.859 27 V CB 0.776 32.520 31.823 -0.132 0.000 0.988 27 V HN 0.836 nan 8.190 nan 0.000 0.431 28 S N 1.849 117.564 115.700 0.024 0.000 2.671 28 S HA 0.863 5.333 4.470 0.000 0.000 0.277 28 S C 0.694 175.446 174.600 0.253 0.000 1.165 28 S CA -0.073 58.207 58.200 0.134 0.000 0.822 28 S CB 1.185 64.288 63.200 -0.162 0.000 1.150 28 S HN 2.597 nan 8.310 nan 0.000 0.479 29 G N 0.293 109.183 108.800 0.150 0.000 2.179 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 29 G C -0.221 174.785 174.900 0.177 0.000 1.010 29 G CA 0.793 45.967 45.100 0.123 0.000 0.736 29 G HN 1.569 nan 8.290 nan 0.000 0.513 30 F N -1.242 118.757 119.950 0.082 0.000 2.497 30 F HA 0.924 5.451 4.527 0.000 0.000 0.331 30 F C 0.095 176.059 175.800 0.275 0.000 1.060 30 F CA -2.123 55.911 58.000 0.056 0.000 0.989 30 F CB 1.446 40.316 39.000 -0.218 0.000 1.245 30 F HN 0.199 nan 8.300 nan 0.000 0.486 31 H N 0.801 120.128 119.070 0.427 0.000 3.151 31 H HA 0.286 4.842 4.556 0.000 0.000 0.333 31 H C -3.098 172.521 175.328 0.485 0.000 1.093 31 H CA -1.386 54.922 56.048 0.433 0.000 1.342 31 H CB 2.935 32.804 29.762 0.179 0.000 1.983 31 H HN 0.502 nan 8.280 nan 0.000 0.503 32 P HA 0.020 nan 4.420 nan 0.000 0.275 32 P C 0.705 178.136 177.300 0.219 0.000 1.270 32 P CA -0.027 63.171 63.100 0.164 0.000 0.791 32 P CB 0.864 32.644 31.700 0.133 0.000 1.089 33 S N -2.137 113.433 115.700 -0.215 0.000 2.453 33 S HA -0.052 4.418 4.470 0.000 0.000 0.231 33 S C 0.549 175.164 174.600 0.026 0.000 1.005 33 S CA 0.385 58.325 58.200 -0.433 0.000 0.949 33 S CB -0.888 61.525 63.200 -1.313 0.000 0.774 33 S HN 0.355 nan 8.310 nan 0.000 0.510 34 D N 2.111 122.517 120.400 0.010 0.000 2.450 34 D HA 0.352 4.992 4.640 0.000 0.000 0.247 34 D C -0.249 176.106 176.300 0.093 0.000 1.162 34 D CA 0.454 54.461 54.000 0.013 0.000 0.879 34 D CB 0.688 41.467 40.800 -0.035 0.000 1.163 34 D HN 0.211 nan 8.370 nan 0.000 0.472 35 I N 1.278 121.865 120.570 0.030 0.000 2.984 35 I HA 0.209 4.379 4.170 0.000 0.000 0.303 35 I C -1.327 174.728 176.117 -0.104 0.000 1.381 35 I CA -0.646 60.633 61.300 -0.034 0.000 0.988 35 I CB 2.510 40.355 38.000 -0.258 0.000 1.307 35 I HN 0.285 nan 8.210 nan 0.000 0.460 36 E N 4.696 124.806 120.200 -0.149 0.000 2.191 36 E HA 0.647 4.997 4.350 0.000 0.000 0.263 36 E C -1.865 174.561 176.600 -0.290 0.000 0.881 36 E CA -0.523 55.775 56.400 -0.169 0.000 0.757 36 E CB 1.905 31.540 29.700 -0.109 0.000 1.147 36 E HN 0.362 nan 8.360 nan 0.000 0.414 37 V N 4.711 124.352 119.914 -0.455 0.000 2.525 37 V HA 0.397 4.517 4.120 0.000 0.000 0.299 37 V C -0.717 175.094 176.094 -0.472 0.000 1.034 37 V CA -0.900 61.011 62.300 -0.648 0.000 0.863 37 V CB 1.863 32.850 31.823 -1.393 0.000 0.999 37 V HN 0.687 nan 8.190 nan 0.000 0.423 38 D N 4.134 124.373 120.400 -0.270 0.000 2.619 38 D HA 0.588 5.228 4.640 0.000 0.000 0.241 38 D C -0.765 175.472 176.300 -0.106 0.000 1.087 38 D CA -0.356 53.558 54.000 -0.143 0.000 0.851 38 D CB 3.101 43.848 40.800 -0.088 0.000 1.474 38 D HN 0.303 nan 8.370 nan 0.000 0.478 39 L N 1.819 123.006 121.223 -0.059 0.000 2.307 39 L HA 0.498 4.838 4.340 0.000 0.000 0.282 39 L C -0.195 176.673 176.870 -0.003 0.000 1.051 39 L CA -0.665 54.151 54.840 -0.040 0.000 0.804 39 L CB 1.105 43.129 42.059 -0.057 0.000 1.197 39 L HN 0.125 nan 8.230 nan 0.000 0.431 40 L N 3.204 124.443 121.223 0.026 0.000 2.333 40 L HA 0.589 4.929 4.340 0.000 0.000 0.269 40 L C -0.413 176.483 176.870 0.042 0.000 1.010 40 L CA -0.791 54.064 54.840 0.025 0.000 0.818 40 L CB 2.135 44.194 42.059 0.001 0.000 1.306 40 L HN 0.509 nan 8.230 nan 0.000 0.430 41 K N 2.467 122.845 120.400 -0.037 0.000 2.535 41 K HA 0.272 4.592 4.320 0.000 0.000 0.253 41 K C -0.657 175.832 176.600 -0.186 0.000 0.953 41 K CA -0.480 55.670 56.287 -0.228 0.000 0.863 41 K CB 0.700 33.144 32.500 -0.094 0.000 1.111 41 K HN 0.659 nan 8.250 nan 0.000 0.431 42 N N 3.247 121.813 118.700 -0.224 0.000 2.725 42 N HA -0.221 4.519 4.740 0.000 0.000 0.251 42 N C 0.582 176.051 175.510 -0.069 0.000 1.031 42 N CA 1.544 54.520 53.050 -0.124 0.000 0.720 42 N CB -1.189 37.233 38.487 -0.108 0.000 0.930 42 N HN 1.131 nan 8.380 nan 0.000 0.543 43 G N -0.687 108.080 108.800 -0.055 0.000 2.267 43 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 43 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 43 G C -0.119 174.765 174.900 -0.026 0.000 0.998 43 G CA 0.786 45.867 45.100 -0.031 0.000 0.620 43 G HN 0.679 nan 8.290 nan 0.000 0.529 44 E N 0.691 120.873 120.200 -0.030 0.000 2.231 44 E HA 0.506 4.856 4.350 0.000 0.000 0.277 44 E C 0.661 177.254 176.600 -0.010 0.000 0.999 44 E CA -0.962 55.427 56.400 -0.018 0.000 0.827 44 E CB 0.608 30.299 29.700 -0.016 0.000 1.101 44 E HN 0.393 nan 8.360 nan 0.000 0.393 45 R N 4.366 124.861 120.500 -0.008 0.000 2.537 45 R HA 0.128 4.468 4.340 0.000 0.000 0.280 45 R C -0.433 175.870 176.300 0.006 0.000 1.058 45 R CA -0.089 56.008 56.100 -0.005 0.000 1.057 45 R CB 0.373 30.666 30.300 -0.011 0.000 0.973 45 R HN 0.508 nan 8.270 nan 0.000 0.438 46 I N 4.432 125.009 120.570 0.012 0.000 2.331 46 I HA 0.047 4.217 4.170 0.000 0.000 0.292 46 I C 1.174 177.297 176.117 0.011 0.000 0.998 46 I CA -0.465 60.848 61.300 0.021 0.000 1.267 46 I CB 1.803 39.822 38.000 0.031 0.000 1.386 46 I HN 0.722 nan 8.210 nan 0.000 0.476 47 E N 4.256 124.462 120.200 0.011 0.000 2.046 47 E HA -0.061 4.289 4.350 0.000 0.000 0.190 47 E C 0.498 177.099 176.600 0.001 0.000 0.982 47 E CA 1.073 57.477 56.400 0.007 0.000 0.800 47 E CB 0.093 29.797 29.700 0.007 0.000 0.756 47 E HN 0.361 nan 8.360 nan 0.000 0.449 48 K N 1.900 122.299 120.400 -0.002 0.000 2.449 48 K HA 0.177 4.497 4.320 0.000 0.000 0.237 48 K C -0.568 176.009 176.600 -0.038 0.000 1.265 48 K CA -0.070 56.208 56.287 -0.014 0.000 1.193 48 K CB -0.221 32.276 32.500 -0.004 0.000 1.515 48 K HN -0.100 nan 8.250 nan 0.000 0.259 49 V N 1.508 121.394 119.914 -0.047 0.000 2.495 49 V HA 0.307 4.427 4.120 0.000 0.000 0.298 49 V C 0.192 176.189 176.094 -0.162 0.000 1.031 49 V CA -0.820 61.428 62.300 -0.087 0.000 0.871 49 V CB 2.157 33.984 31.823 0.008 0.000 0.988 49 V HN 0.441 nan 8.190 nan 0.000 0.432 50 E N 2.260 122.200 120.200 -0.434 0.000 2.355 50 E HA 0.759 5.109 4.350 0.000 0.000 0.261 50 E C -1.455 174.715 176.600 -0.716 0.000 0.943 50 E CA -0.874 55.186 56.400 -0.567 0.000 0.806 50 E CB 2.507 31.823 29.700 -0.641 0.000 1.286 50 E HN 0.984 nan 8.360 nan 0.000 0.424 51 H N -2.435 116.313 119.070 -0.537 0.000 3.012 51 H HA 0.444 5.000 4.556 0.000 0.000 0.367 51 H C -0.836 174.423 175.328 -0.114 0.000 1.211 51 H CA -1.047 54.707 56.048 -0.489 0.000 1.139 51 H CB 0.884 29.949 29.762 -1.162 0.000 1.838 51 H HN 0.430 nan 8.280 nan 0.000 0.550 52 S N 0.837 116.623 115.700 0.142 0.000 2.608 52 S HA 0.120 4.590 4.470 0.000 0.000 0.261 52 S C -0.271 174.407 174.600 0.130 0.000 1.314 52 S CA -0.709 57.572 58.200 0.135 0.000 0.992 52 S CB 0.416 63.728 63.200 0.187 0.000 0.935 52 S HN 0.679 nan 8.310 nan 0.000 0.564 53 D N 0.935 121.376 120.400 0.068 0.000 2.350 53 D HA 0.172 4.812 4.640 0.000 0.000 0.249 53 D C 0.139 176.461 176.300 0.036 0.000 1.119 53 D CA -0.317 53.717 54.000 0.055 0.000 0.886 53 D CB 0.562 41.371 40.800 0.016 0.000 1.195 53 D HN 0.509 nan 8.370 nan 0.000 0.437 54 L N 2.257 123.501 121.223 0.036 0.000 2.640 54 L HA -0.016 4.324 4.340 0.000 0.000 0.280 54 L C 0.209 177.041 176.870 -0.063 0.000 1.229 54 L CA 1.119 55.950 54.840 -0.014 0.000 0.919 54 L CB 0.064 42.103 42.059 -0.033 0.000 1.168 54 L HN 0.276 nan 8.230 nan 0.000 0.496 55 S N 3.759 119.320 115.700 -0.232 0.000 2.720 55 S HA 0.897 5.367 4.470 0.000 0.000 0.287 55 S C -1.113 173.230 174.600 -0.428 0.000 1.168 55 S CA -0.453 57.484 58.200 -0.438 0.000 0.832 55 S CB 0.951 63.779 63.200 -0.621 0.000 1.166 55 S HN 0.551 nan 8.310 nan 0.000 0.493 56 F N -0.696 119.095 119.950 -0.266 0.000 2.662 56 F HA 0.833 5.360 4.527 0.000 0.000 0.312 56 F C -0.255 175.622 175.800 0.127 0.000 1.113 56 F CA -0.948 56.986 58.000 -0.111 0.000 0.951 56 F CB 0.779 39.643 39.000 -0.227 0.000 1.344 56 F HN 0.396 nan 8.300 nan 0.000 0.462 57 S N 0.399 116.337 115.700 0.398 0.000 2.713 57 S HA 0.297 4.767 4.470 0.000 0.000 0.277 57 S C 0.901 175.517 174.600 0.027 0.000 1.168 57 S CA -0.676 57.646 58.200 0.202 0.000 0.994 57 S CB 1.361 64.638 63.200 0.129 0.000 1.054 57 S HN 0.709 nan 8.310 nan 0.000 0.555 58 K N 1.677 122.020 120.400 -0.095 0.000 2.089 58 K HA -0.165 4.155 4.320 0.000 0.000 0.210 58 K C 1.254 177.577 176.600 -0.461 0.000 1.048 58 K CA 1.892 58.022 56.287 -0.261 0.000 0.926 58 K CB -0.347 32.053 32.500 -0.166 0.000 0.714 58 K HN 0.689 nan 8.250 nan 0.000 0.448 59 D N -2.153 118.094 120.400 -0.256 0.000 2.352 59 D HA -0.132 4.508 4.640 0.000 0.000 0.232 59 D C -0.113 176.141 176.300 -0.078 0.000 1.055 59 D CA 0.194 54.083 54.000 -0.184 0.000 0.891 59 D CB -0.485 40.292 40.800 -0.038 0.000 0.897 59 D HN 0.477 nan 8.370 nan 0.000 0.529 60 W N -0.048 121.192 121.300 -0.101 0.000 1.628 60 W HA -0.289 4.371 4.660 0.000 0.000 0.245 60 W C 0.389 176.649 176.519 -0.430 0.000 0.995 60 W CA 0.471 57.609 57.345 -0.344 0.000 0.424 60 W CB -2.463 26.751 29.460 -0.409 0.000 2.004 60 W HN 0.186 nan 8.180 nan 0.000 1.271 61 S N 0.958 116.628 115.700 -0.049 0.000 2.564 61 S HA 0.527 4.997 4.470 0.000 0.000 0.278 61 S C -0.148 174.302 174.600 -0.250 0.000 1.333 61 S CA -0.563 57.558 58.200 -0.131 0.000 1.048 61 S CB 0.718 63.918 63.200 0.001 0.000 0.900 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.645 121.413 119.950 -0.302 0.000 2.380 62 F HA 0.535 5.062 4.527 0.000 0.000 0.325 62 F C 0.320 175.813 175.800 -0.512 0.000 1.136 62 F CA -0.682 57.005 58.000 -0.522 0.000 1.171 62 F CB 0.563 38.995 39.000 -0.946 0.000 1.230 62 F HN 0.749 nan 8.300 nan 0.000 0.554 63 Y N -0.533 119.766 120.300 -0.001 0.000 2.504 63 Y HA 0.829 5.379 4.550 0.000 0.000 0.344 63 Y C -1.978 174.083 175.900 0.269 0.000 1.023 63 Y CA -1.702 56.465 58.100 0.111 0.000 1.020 63 Y CB 1.217 39.737 38.460 0.099 0.000 1.282 63 Y HN 0.461 nan 8.280 nan 0.000 0.454 64 L N 3.932 125.453 121.223 0.498 0.000 2.472 64 L HA 0.506 4.846 4.340 0.000 0.000 0.260 64 L C -1.693 175.493 176.870 0.526 0.000 0.963 64 L CA -1.047 54.063 54.840 0.450 0.000 0.829 64 L CB 2.612 44.927 42.059 0.427 0.000 1.348 64 L HN 0.745 nan 8.230 nan 0.000 0.408 65 L N 2.515 124.027 121.223 0.481 0.000 2.298 65 L HA 0.545 4.885 4.340 0.000 0.000 0.284 65 L C -1.396 175.700 176.870 0.377 0.000 1.013 65 L CA 0.048 55.192 54.840 0.508 0.000 0.824 65 L CB 0.817 43.129 42.059 0.422 0.000 1.221 65 L HN 0.263 nan 8.230 nan 0.000 0.418 66 Y N 5.522 125.985 120.300 0.270 0.000 2.342 66 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 66 Y C -0.545 175.439 175.900 0.139 0.000 1.067 66 Y CA -0.220 57.963 58.100 0.138 0.000 1.128 66 Y CB 1.370 39.850 38.460 0.034 0.000 1.200 66 Y HN 0.598 nan 8.280 nan 0.000 0.464 67 Y N -0.963 119.396 120.300 0.097 0.000 2.597 67 Y HA 0.792 5.342 4.550 0.000 0.000 0.340 67 Y C -0.927 174.996 175.900 0.038 0.000 1.097 67 Y CA -1.392 56.721 58.100 0.022 0.000 1.037 67 Y CB 1.815 40.287 38.460 0.019 0.000 1.305 67 Y HN 0.500 nan 8.280 nan 0.000 0.463 68 T N 0.961 115.584 114.554 0.116 0.000 2.982 68 T HA 0.322 4.672 4.350 0.000 0.000 0.321 68 T C -1.678 173.066 174.700 0.073 0.000 1.229 68 T CA -0.579 61.552 62.100 0.052 0.000 1.044 68 T CB 1.516 70.349 68.868 -0.059 0.000 1.184 68 T HN 0.905 nan 8.240 nan 0.000 0.477 69 E N 3.070 123.281 120.200 0.018 0.000 2.360 69 E HA 0.549 4.899 4.350 0.000 0.000 0.269 69 E C -0.731 175.850 176.600 -0.033 0.000 1.022 69 E CA -0.267 55.982 56.400 -0.252 0.000 0.887 69 E CB 0.269 29.766 29.700 -0.338 0.000 0.990 69 E HN 0.451 nan 8.360 nan 0.000 0.426 70 F N 0.540 120.263 119.950 -0.380 0.000 2.711 70 F HA 0.615 5.142 4.527 0.000 0.000 0.313 70 F C -1.375 174.267 175.800 -0.263 0.000 1.141 70 F CA -1.282 56.535 58.000 -0.305 0.000 0.941 70 F CB 1.228 39.951 39.000 -0.463 0.000 1.349 70 F HN 0.150 nan 8.300 nan 0.000 0.464 71 T N 3.838 118.099 114.554 -0.489 0.000 2.934 71 T HA 0.430 4.780 4.350 0.000 0.000 0.328 71 T C -2.846 171.617 174.700 -0.395 0.000 1.068 71 T CA -1.059 60.739 62.100 -0.504 0.000 1.018 71 T CB 1.151 69.896 68.868 -0.205 0.000 1.009 71 T HN 0.498 nan 8.240 nan 0.000 0.471 72 P HA 0.231 nan 4.420 nan 0.000 0.269 72 P C -0.157 177.203 177.300 0.100 0.000 1.209 72 P CA -0.082 62.987 63.100 -0.052 0.000 0.776 72 P CB 0.798 32.522 31.700 0.040 0.000 0.876 73 T N -2.329 112.365 114.554 0.233 0.000 2.831 73 T HA 0.259 4.609 4.350 0.000 0.000 0.287 73 T C 0.930 175.730 174.700 0.168 0.000 1.070 73 T CA -0.619 61.573 62.100 0.152 0.000 1.010 73 T CB 1.696 70.637 68.868 0.122 0.000 1.264 73 T HN 0.409 nan 8.240 nan 0.000 0.532 74 E N 0.071 120.334 120.200 0.106 0.000 2.216 74 E HA -0.063 4.287 4.350 0.000 0.000 0.192 74 E C 1.760 178.409 176.600 0.081 0.000 0.988 74 E CA 0.965 57.416 56.400 0.085 0.000 0.834 74 E CB 0.045 29.776 29.700 0.052 0.000 0.772 74 E HN 0.702 nan 8.360 nan 0.000 0.479 75 K N -0.118 120.329 120.400 0.078 0.000 2.121 75 K HA 0.065 4.385 4.320 0.000 0.000 0.203 75 K C 0.429 177.063 176.600 0.057 0.000 1.041 75 K CA 0.142 56.463 56.287 0.056 0.000 0.969 75 K CB -0.197 32.324 32.500 0.035 0.000 0.799 75 K HN -0.151 nan 8.250 nan 0.000 0.456 76 D N 2.700 123.139 120.400 0.066 0.000 2.583 76 D HA -0.020 4.620 4.640 0.000 0.000 0.232 76 D C -0.233 176.063 176.300 -0.006 0.000 1.128 76 D CA 0.929 54.922 54.000 -0.011 0.000 0.859 76 D CB 0.563 41.371 40.800 0.014 0.000 1.169 76 D HN 0.219 nan 8.370 nan 0.000 0.481 77 E N 1.476 121.582 120.200 -0.157 0.000 2.191 77 E HA 0.374 4.724 4.350 0.000 0.000 0.274 77 E C -0.667 175.771 176.600 -0.271 0.000 0.948 77 E CA -0.632 55.738 56.400 -0.050 0.000 0.802 77 E CB 1.342 31.035 29.700 -0.013 0.000 1.137 77 E HN 0.318 nan 8.360 nan 0.000 0.397 78 Y N -0.211 120.243 120.300 0.256 0.000 2.499 78 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 78 Y C 0.068 176.064 175.900 0.160 0.000 0.987 78 Y CA -0.708 57.486 58.100 0.156 0.000 1.044 78 Y CB 2.345 40.840 38.460 0.058 0.000 1.245 78 Y HN 0.609 nan 8.280 nan 0.000 0.461 79 A N 0.599 123.545 122.820 0.210 0.000 2.599 79 A HA 0.680 5.000 4.320 0.000 0.000 0.290 79 A C -1.894 175.728 177.584 0.063 0.000 1.101 79 A CA -0.750 51.371 52.037 0.141 0.000 0.674 79 A CB 1.112 20.168 19.000 0.093 0.000 1.277 79 A HN 0.827 nan 8.150 nan 0.000 0.419 80 c N 0.680 119.304 118.600 0.040 0.000 2.379 80 c HA 0.831 5.401 4.570 0.000 0.000 0.323 80 c C 0.044 174.113 174.090 -0.035 0.000 1.262 80 c CA -0.458 55.861 56.329 -0.016 0.000 1.581 80 c CB 0.398 42.898 42.510 -0.016 0.000 2.221 80 c HN 0.887 nan 8.230 nan 0.000 0.497 81 R N 4.634 125.091 120.500 -0.072 0.000 2.343 81 R HA 0.759 5.099 4.340 0.000 0.000 0.320 81 R C -1.653 174.570 176.300 -0.128 0.000 0.956 81 R CA -0.317 55.737 56.100 -0.077 0.000 0.836 81 R CB 1.266 31.528 30.300 -0.063 0.000 1.151 81 R HN 0.657 nan 8.270 nan 0.000 0.450 82 V N 4.348 124.191 119.914 -0.117 0.000 2.540 82 V HA 0.371 4.491 4.120 0.000 0.000 0.302 82 V C -0.765 175.263 176.094 -0.109 0.000 1.035 82 V CA -0.926 61.279 62.300 -0.158 0.000 0.873 82 V CB 1.825 33.542 31.823 -0.177 0.000 0.992 82 V HN 0.750 nan 8.190 nan 0.000 0.428 83 N N 2.645 121.279 118.700 -0.109 0.000 2.296 83 N HA 0.514 5.254 4.740 0.000 0.000 0.294 83 N C -1.233 174.277 175.510 0.001 0.000 1.033 83 N CA -0.429 52.591 53.050 -0.051 0.000 0.839 83 N CB 1.447 39.901 38.487 -0.055 0.000 1.395 83 N HN 0.893 nan 8.380 nan 0.000 0.479 84 H N 2.168 121.181 119.070 -0.096 0.000 3.016 84 H HA 0.209 4.765 4.556 0.000 0.000 0.362 84 H C 0.132 175.442 175.328 -0.030 0.000 1.233 84 H CA -0.593 55.408 56.048 -0.079 0.000 1.124 84 H CB 1.912 31.615 29.762 -0.098 0.000 1.850 84 H HN 0.286 nan 8.280 nan 0.000 0.549 85 V N 2.652 122.275 119.914 -0.484 0.000 2.380 85 V HA -0.248 3.872 4.120 0.000 0.000 0.251 85 V C 2.166 178.209 176.094 -0.084 0.000 1.063 85 V CA 3.150 65.287 62.300 -0.270 0.000 1.055 85 V CB -0.651 30.984 31.823 -0.312 0.000 0.657 85 V HN 0.933 nan 8.190 nan 0.000 0.455 86 T N -1.917 112.669 114.554 0.054 0.000 3.113 86 T HA 0.098 4.448 4.350 0.000 0.000 0.263 86 T C 0.587 175.353 174.700 0.110 0.000 1.143 86 T CA 0.356 62.549 62.100 0.156 0.000 1.090 86 T CB -0.495 68.548 68.868 0.292 0.000 0.922 86 T HN 0.385 nan 8.240 nan 0.000 0.521 87 L N 1.581 122.859 121.223 0.091 0.000 2.282 87 L HA 0.390 4.730 4.340 0.000 0.000 0.288 87 L C 1.245 178.128 176.870 0.023 0.000 1.033 87 L CA -0.744 54.127 54.840 0.053 0.000 0.807 87 L CB 1.689 43.777 42.059 0.048 0.000 1.209 87 L HN 0.046 nan 8.230 nan 0.000 0.423 88 S N 1.601 117.311 115.700 0.017 0.000 2.382 88 S HA -0.120 4.350 4.470 0.000 0.000 0.228 88 S C 0.413 175.014 174.600 0.001 0.000 1.027 88 S CA 0.998 59.203 58.200 0.008 0.000 0.991 88 S CB -0.152 63.053 63.200 0.008 0.000 0.823 88 S HN 0.770 nan 8.310 nan 0.000 0.469 89 Q N -0.251 119.550 119.800 0.002 0.000 2.462 89 Q HA 0.517 4.857 4.340 0.000 0.000 0.285 89 Q C -3.517 172.479 176.000 -0.007 0.000 1.035 89 Q CA -2.580 53.220 55.803 -0.004 0.000 0.799 89 Q CB 0.836 29.572 28.738 -0.004 0.000 1.452 89 Q HN -0.145 nan 8.270 nan 0.000 0.404 90 P HA -0.023 nan 4.420 nan 0.000 0.262 90 P C -1.139 176.148 177.300 -0.021 0.000 1.182 90 P CA 0.215 63.300 63.100 -0.024 0.000 0.761 90 P CB 0.434 32.116 31.700 -0.030 0.000 0.795 91 K N 3.685 124.069 120.400 -0.027 0.000 2.172 91 K HA 0.485 4.805 4.320 0.000 0.000 0.276 91 K C -0.734 175.853 176.600 -0.022 0.000 1.013 91 K CA -0.496 55.780 56.287 -0.019 0.000 0.913 91 K CB 0.456 32.944 32.500 -0.020 0.000 1.055 91 K HN 0.384 nan 8.250 nan 0.000 0.461 92 I N 4.246 124.812 120.570 -0.007 0.000 2.466 92 I HA 0.240 4.410 4.170 0.000 0.000 0.289 92 I C -1.069 175.060 176.117 0.021 0.000 1.026 92 I CA -1.155 60.145 61.300 0.001 0.000 1.078 92 I CB 2.113 40.115 38.000 0.004 0.000 1.249 92 I HN 0.269 nan 8.210 nan 0.000 0.429 93 V N 6.496 126.431 119.914 0.035 0.000 2.378 93 V HA 0.300 4.420 4.120 0.000 0.000 0.288 93 V C 0.211 176.365 176.094 0.099 0.000 1.016 93 V CA -0.828 61.510 62.300 0.064 0.000 0.840 93 V CB 1.569 33.435 31.823 0.073 0.000 0.994 93 V HN 0.640 nan 8.190 nan 0.000 0.431 94 K N 4.149 124.612 120.400 0.104 0.000 2.237 94 K HA 0.071 4.391 4.320 0.000 0.000 0.270 94 K C -0.633 176.101 176.600 0.224 0.000 1.015 94 K CA -0.375 56.001 56.287 0.148 0.000 0.949 94 K CB 1.214 33.774 32.500 0.100 0.000 0.976 94 K HN 0.655 nan 8.250 nan 0.000 0.472 95 W N 4.611 125.966 121.300 0.093 0.000 2.266 95 W HA 0.166 4.826 4.660 0.000 0.000 0.317 95 W C -0.628 175.962 176.519 0.119 0.000 1.310 95 W CA -0.194 57.218 57.345 0.112 0.000 1.207 95 W CB 0.425 29.966 29.460 0.134 0.000 1.199 95 W HN 0.568 nan 8.180 nan 0.000 0.544 96 D N 5.433 125.607 120.400 -0.377 0.000 2.492 96 D HA 0.216 4.856 4.640 0.000 0.000 0.248 96 D C 0.989 176.851 176.300 -0.729 0.000 1.101 96 D CA -0.414 53.296 54.000 -0.484 0.000 0.840 96 D CB 1.271 41.973 40.800 -0.164 0.000 1.209 96 D HN 0.582 nan 8.370 nan 0.000 0.524 97 R N 1.765 121.725 120.500 -0.900 0.000 2.139 97 R HA -0.104 4.236 4.340 0.000 0.000 0.243 97 R C 0.484 176.693 176.300 -0.152 0.000 1.145 97 R CA 1.202 56.968 56.100 -0.557 0.000 0.976 97 R CB 0.177 30.235 30.300 -0.404 0.000 0.866 97 R HN 0.434 nan 8.270 nan 0.000 0.449 98 D N -0.447 119.870 120.400 -0.138 0.000 2.325 98 D HA 0.113 4.753 4.640 0.000 0.000 0.225 98 D C 0.529 176.823 176.300 -0.010 0.000 1.096 98 D CA 0.636 54.609 54.000 -0.046 0.000 0.844 98 D CB 0.362 41.132 40.800 -0.049 0.000 0.925 98 D HN 0.219 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.607 119.600 0.011 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.330 55.300 0.049 0.000 0.988 99 M CB 0.000 32.621 32.600 0.036 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411