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 2hla_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 0.000 176.173 176.117 0.093 0.000 1.063 1 I CA 0.000 61.301 61.300 0.003 0.000 1.566 1 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 2 Q N 2.153 122.022 119.800 0.114 0.000 2.399 2 Q HA 0.773 5.113 4.340 0.000 0.000 0.276 2 Q C -1.420 174.691 176.000 0.186 0.000 1.098 2 Q CA -1.125 54.795 55.803 0.194 0.000 0.827 2 Q CB 2.727 31.562 28.738 0.162 0.000 1.386 2 Q HN 0.641 nan 8.270 nan 0.000 0.443 3 R N -0.248 120.410 120.500 0.263 0.000 2.594 3 R HA 0.444 4.784 4.340 0.000 0.000 0.265 3 R C -1.344 175.098 176.300 0.237 0.000 1.070 3 R CA -0.754 55.470 56.100 0.206 0.000 0.909 3 R CB 0.778 31.172 30.300 0.157 0.000 1.243 3 R HN 0.494 nan 8.270 nan 0.000 0.455 4 T N 3.994 118.640 114.554 0.153 0.000 2.901 4 T HA 0.240 4.590 4.350 0.000 0.000 0.301 4 T C -2.054 172.665 174.700 0.031 0.000 1.012 4 T CA -0.855 61.297 62.100 0.088 0.000 1.135 4 T CB 0.670 69.585 68.868 0.079 0.000 0.936 4 T HN 0.388 nan 8.240 nan 0.000 0.539 5 P HA 0.236 nan 4.420 nan 0.000 0.271 5 P C -0.592 176.701 177.300 -0.012 0.000 1.216 5 P CA -0.417 62.649 63.100 -0.056 0.000 0.776 5 P CB 0.702 32.235 31.700 -0.279 0.000 0.881 6 K N 2.409 122.820 120.400 0.017 0.000 2.110 6 K HA 0.618 4.938 4.320 0.000 0.000 0.263 6 K C -0.098 176.498 176.600 -0.006 0.000 0.975 6 K CA -0.533 55.761 56.287 0.010 0.000 0.895 6 K CB 0.842 33.353 32.500 0.019 0.000 1.060 6 K HN 0.359 nan 8.250 nan 0.000 0.448 7 I N 1.405 121.990 120.570 0.026 0.000 2.730 7 I HA 0.272 4.442 4.170 0.000 0.000 0.298 7 I C -1.070 175.128 176.117 0.135 0.000 1.089 7 I CA -0.523 60.811 61.300 0.057 0.000 1.041 7 I CB 2.231 40.251 38.000 0.034 0.000 1.235 7 I HN 0.408 nan 8.210 nan 0.000 0.423 8 Q N 4.524 124.470 119.800 0.243 0.000 2.275 8 Q HA 0.530 4.870 4.340 0.000 0.000 0.258 8 Q C -1.599 174.684 176.000 0.471 0.000 0.960 8 Q CA -0.718 55.282 55.803 0.328 0.000 0.801 8 Q CB 2.974 31.917 28.738 0.341 0.000 1.302 8 Q HN 0.357 nan 8.270 nan 0.000 0.433 9 V N 3.512 123.662 119.914 0.394 0.000 2.481 9 V HA 0.609 4.729 4.120 0.000 0.000 0.286 9 V C -0.634 175.793 176.094 0.556 0.000 1.042 9 V CA -0.323 62.175 62.300 0.330 0.000 0.928 9 V CB 0.048 32.036 31.823 0.275 0.000 0.986 9 V HN 0.745 nan 8.190 nan 0.000 0.462 10 Y N 1.307 121.745 120.300 0.229 0.000 2.764 10 Y HA 0.800 5.350 4.550 0.000 0.000 0.331 10 Y C -0.137 175.840 175.900 0.129 0.000 1.280 10 Y CA -1.203 57.102 58.100 0.342 0.000 1.065 10 Y CB 1.064 39.658 38.460 0.224 0.000 1.319 10 Y HN 0.513 nan 8.280 nan 0.000 0.453 11 S N -0.079 115.841 115.700 0.366 0.000 2.718 11 S HA 0.497 4.967 4.470 0.000 0.000 0.300 11 S C 0.468 175.186 174.600 0.197 0.000 1.117 11 S CA -0.916 57.385 58.200 0.167 0.000 1.002 11 S CB 2.329 65.748 63.200 0.364 0.000 1.092 11 S HN 0.869 nan 8.310 nan 0.000 0.542 12 R N -0.044 120.528 120.500 0.119 0.000 2.119 12 R HA 0.073 4.413 4.340 0.000 0.000 0.222 12 R C -0.001 176.165 176.300 -0.223 0.000 1.088 12 R CA 0.823 56.870 56.100 -0.089 0.000 0.984 12 R CB 0.003 30.141 30.300 -0.271 0.000 0.884 12 R HN 0.735 nan 8.270 nan 0.000 0.447 13 H N -0.542 118.623 119.070 0.157 0.000 2.797 13 H HA 0.309 4.865 4.556 0.000 0.000 0.372 13 H C -2.461 172.950 175.328 0.139 0.000 1.168 13 H CA -2.609 53.511 56.048 0.120 0.000 1.163 13 H CB 1.415 31.232 29.762 0.091 0.000 1.778 13 H HN -0.067 nan 8.280 nan 0.000 0.551 14 P HA -0.032 nan 4.420 nan 0.000 0.260 14 P C -0.550 176.860 177.300 0.184 0.000 1.172 14 P CA 0.278 63.491 63.100 0.189 0.000 0.760 14 P CB 0.240 32.018 31.700 0.129 0.000 0.773 15 A N 3.570 126.530 122.820 0.234 0.000 2.450 15 A HA 0.268 4.588 4.320 0.000 0.000 0.255 15 A C 0.183 177.838 177.584 0.119 0.000 1.096 15 A CA 0.147 52.314 52.037 0.217 0.000 0.778 15 A CB -0.093 19.175 19.000 0.446 0.000 1.031 15 A HN 0.550 nan 8.150 nan 0.000 0.494 16 E N 1.638 121.868 120.200 0.050 0.000 2.246 16 E HA 0.267 4.617 4.350 0.000 0.000 0.266 16 E C -1.034 175.559 176.600 -0.010 0.000 0.880 16 E CA -0.770 55.642 56.400 0.019 0.000 0.762 16 E CB 1.016 30.717 29.700 0.001 0.000 1.180 16 E HN 0.762 nan 8.360 nan 0.000 0.416 17 N N 1.263 119.968 118.700 0.008 0.000 2.479 17 N HA 0.208 4.948 4.740 0.000 0.000 0.257 17 N C 0.971 176.464 175.510 -0.029 0.000 1.232 17 N CA 1.350 54.400 53.050 0.000 0.000 0.920 17 N CB 1.024 39.527 38.487 0.027 0.000 1.105 17 N HN 0.817 nan 8.380 nan 0.000 0.444 18 G N 0.219 108.991 108.800 -0.047 0.000 2.205 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 18 G C 0.193 175.043 174.900 -0.083 0.000 0.980 18 G CA 0.416 45.486 45.100 -0.051 0.000 0.632 18 G HN 0.549 nan 8.290 nan 0.000 0.533 19 K N 1.221 121.553 120.400 -0.113 0.000 2.110 19 K HA 0.588 4.908 4.320 0.000 0.000 0.263 19 K C 0.755 177.229 176.600 -0.210 0.000 0.975 19 K CA 0.140 56.350 56.287 -0.130 0.000 0.895 19 K CB 1.164 33.602 32.500 -0.103 0.000 1.060 19 K HN 0.350 nan 8.250 nan 0.000 0.448 20 S N 1.907 117.494 115.700 -0.190 0.000 2.592 20 S HA 0.350 4.820 4.470 0.000 0.000 0.271 20 S C -0.048 174.413 174.600 -0.232 0.000 1.326 20 S CA -0.628 57.421 58.200 -0.252 0.000 1.024 20 S CB 1.067 64.146 63.200 -0.202 0.000 0.921 20 S HN 0.712 nan 8.310 nan 0.000 0.527 21 N N -0.426 118.095 118.700 -0.298 0.000 3.449 21 N HA 0.480 5.220 4.740 0.000 0.000 0.312 21 N C -2.206 173.262 175.510 -0.070 0.000 1.557 21 N CA -0.787 52.229 53.050 -0.055 0.000 0.864 21 N CB 0.622 39.034 38.487 -0.126 0.000 1.799 21 N HN 0.599 nan 8.380 nan 0.000 0.554 22 F N 0.607 120.692 119.950 0.225 0.000 2.551 22 F HA 0.552 5.079 4.527 0.000 0.000 0.316 22 F C -0.188 175.642 175.800 0.050 0.000 1.089 22 F CA -0.818 57.287 58.000 0.174 0.000 0.915 22 F CB 1.765 40.794 39.000 0.049 0.000 1.186 22 F HN 0.248 nan 8.300 nan 0.000 0.456 23 L N 4.668 125.788 121.223 -0.172 0.000 2.272 23 L HA 0.501 4.841 4.340 0.000 0.000 0.289 23 L C -0.910 175.743 176.870 -0.362 0.000 1.032 23 L CA -0.260 54.130 54.840 -0.750 0.000 0.810 23 L CB 0.425 41.649 42.059 -1.392 0.000 1.205 23 L HN 0.452 nan 8.230 nan 0.000 0.422 24 N N 3.778 122.194 118.700 -0.473 0.000 2.362 24 N HA 0.360 5.100 4.740 0.000 0.000 0.298 24 N C -1.397 173.917 175.510 -0.326 0.000 1.048 24 N CA -0.318 52.474 53.050 -0.430 0.000 0.858 24 N CB 1.928 39.851 38.487 -0.939 0.000 1.218 24 N HN 0.553 nan 8.380 nan 0.000 0.488 25 c N 3.640 122.242 118.600 0.003 0.000 2.316 25 c HA 0.383 4.953 4.570 0.000 0.000 0.324 25 c C -0.887 173.413 174.090 0.350 0.000 1.226 25 c CA -0.692 55.719 56.329 0.137 0.000 1.450 25 c CB -1.199 41.371 42.510 0.099 0.000 2.123 25 c HN 0.630 nan 8.230 nan 0.000 0.454 26 Y N 5.780 126.237 120.300 0.263 0.000 2.335 26 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 26 Y C -0.467 175.594 175.900 0.268 0.000 0.987 26 Y CA -0.541 57.754 58.100 0.324 0.000 1.140 26 Y CB 1.110 39.820 38.460 0.416 0.000 1.173 26 Y HN 0.492 nan 8.280 nan 0.000 0.486 27 V N 6.013 125.956 119.914 0.047 0.000 2.628 27 V HA 0.795 4.915 4.120 0.000 0.000 0.306 27 V C -0.668 175.408 176.094 -0.030 0.000 1.045 27 V CA -0.342 61.932 62.300 -0.043 0.000 0.905 27 V CB 1.613 33.425 31.823 -0.018 0.000 0.997 27 V HN 0.884 nan 8.190 nan 0.000 0.436 28 S N 1.483 117.230 115.700 0.078 0.000 2.636 28 S HA 0.726 5.196 4.470 0.000 0.000 0.266 28 S C 0.444 175.189 174.600 0.242 0.000 1.147 28 S CA 0.164 58.462 58.200 0.163 0.000 0.815 28 S CB 1.341 64.420 63.200 -0.202 0.000 1.119 28 S HN 2.237 nan 8.310 nan 0.000 0.470 29 G N 0.179 109.074 108.800 0.159 0.000 2.184 29 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 29 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 29 G C -0.088 174.917 174.900 0.175 0.000 0.975 29 G CA 0.682 45.856 45.100 0.123 0.000 0.642 29 G HN 1.779 nan 8.290 nan 0.000 0.536 30 F N -0.449 119.537 119.950 0.061 0.000 2.380 30 F HA 0.881 5.408 4.527 0.000 0.000 0.319 30 F C 0.211 176.161 175.800 0.249 0.000 1.113 30 F CA -1.362 56.664 58.000 0.044 0.000 1.056 30 F CB 1.126 40.014 39.000 -0.187 0.000 1.289 30 F HN 0.234 nan 8.300 nan 0.000 0.515 31 H N 0.579 119.894 119.070 0.408 0.000 3.143 31 H HA 0.240 4.796 4.556 0.000 0.000 0.303 31 H C -3.119 172.479 175.328 0.450 0.000 1.109 31 H CA -1.442 54.831 56.048 0.375 0.000 1.494 31 H CB 2.177 31.992 29.762 0.088 0.000 2.132 31 H HN 0.401 nan 8.280 nan 0.000 0.433 32 P HA -0.025 nan 4.420 nan 0.000 0.270 32 P C 0.852 178.376 177.300 0.373 0.000 1.221 32 P CA 0.328 63.538 63.100 0.184 0.000 0.788 32 P CB 0.754 32.506 31.700 0.087 0.000 0.904 33 S N -1.388 114.331 115.700 0.032 0.000 2.436 33 S HA -0.063 4.407 4.470 0.000 0.000 0.228 33 S C 0.741 175.439 174.600 0.163 0.000 1.014 33 S CA 0.510 58.634 58.200 -0.126 0.000 0.950 33 S CB -0.713 61.915 63.200 -0.953 0.000 0.784 33 S HN 0.417 nan 8.310 nan 0.000 0.504 34 D N 1.554 121.995 120.400 0.068 0.000 2.434 34 D HA 0.345 4.985 4.640 0.000 0.000 0.252 34 D C -0.715 175.642 176.300 0.097 0.000 1.185 34 D CA 0.516 54.537 54.000 0.034 0.000 0.886 34 D CB 0.434 41.222 40.800 -0.018 0.000 1.148 34 D HN 0.388 nan 8.370 nan 0.000 0.483 35 I N 2.202 122.775 120.570 0.006 0.000 2.775 35 I HA 0.194 4.364 4.170 0.000 0.000 0.295 35 I C -1.282 174.766 176.117 -0.114 0.000 1.287 35 I CA -0.715 60.539 61.300 -0.077 0.000 1.029 35 I CB 2.378 40.164 38.000 -0.357 0.000 1.282 35 I HN 0.181 nan 8.210 nan 0.000 0.426 36 E N 6.119 126.241 120.200 -0.130 0.000 2.165 36 E HA 0.622 4.972 4.350 0.000 0.000 0.266 36 E C -1.947 174.513 176.600 -0.234 0.000 0.889 36 E CA -0.587 55.724 56.400 -0.148 0.000 0.756 36 E CB 1.853 31.495 29.700 -0.098 0.000 1.131 36 E HN 0.383 nan 8.360 nan 0.000 0.411 37 V N 4.920 124.606 119.914 -0.379 0.000 2.540 37 V HA 0.443 4.563 4.120 0.000 0.000 0.302 37 V C -0.726 175.079 176.094 -0.481 0.000 1.035 37 V CA -0.802 61.173 62.300 -0.541 0.000 0.873 37 V CB 1.920 33.118 31.823 -1.041 0.000 0.992 37 V HN 0.736 nan 8.190 nan 0.000 0.428 38 D N 4.481 124.704 120.400 -0.294 0.000 2.879 38 D HA 0.483 5.123 4.640 0.000 0.000 0.236 38 D C -1.012 175.209 176.300 -0.132 0.000 1.171 38 D CA -0.437 53.456 54.000 -0.178 0.000 0.868 38 D CB 3.115 43.852 40.800 -0.105 0.000 1.598 38 D HN 0.289 nan 8.370 nan 0.000 0.497 39 L N 1.890 123.064 121.223 -0.082 0.000 2.264 39 L HA 0.410 4.750 4.340 0.000 0.000 0.289 39 L C -0.108 176.753 176.870 -0.016 0.000 1.044 39 L CA -0.656 54.155 54.840 -0.048 0.000 0.807 39 L CB 0.956 42.987 42.059 -0.047 0.000 1.192 39 L HN 0.182 nan 8.230 nan 0.000 0.425 40 L N 4.565 125.786 121.223 -0.004 0.000 2.264 40 L HA 0.411 4.751 4.340 0.000 0.000 0.289 40 L C 0.137 176.996 176.870 -0.018 0.000 1.044 40 L CA -0.361 54.474 54.840 -0.008 0.000 0.807 40 L CB 1.419 43.468 42.059 -0.017 0.000 1.192 40 L HN 0.565 nan 8.230 nan 0.000 0.425 41 K N 4.541 124.909 120.400 -0.052 0.000 2.211 41 K HA 0.174 4.494 4.320 0.000 0.000 0.275 41 K C 0.150 176.638 176.600 -0.187 0.000 1.024 41 K CA -0.456 55.698 56.287 -0.221 0.000 0.887 41 K CB 0.568 32.972 32.500 -0.160 0.000 1.084 41 K HN 0.580 nan 8.250 nan 0.000 0.463 42 N N 3.239 121.797 118.700 -0.237 0.000 2.701 42 N HA -0.256 4.484 4.740 0.000 0.000 0.250 42 N C 0.591 176.056 175.510 -0.075 0.000 1.046 42 N CA 1.366 54.336 53.050 -0.133 0.000 0.733 42 N CB -0.956 37.463 38.487 -0.113 0.000 0.973 42 N HN 1.097 nan 8.380 nan 0.000 0.541 43 G N -1.398 107.366 108.800 -0.060 0.000 2.284 43 G HA2 -0.299 3.661 3.960 0.000 0.000 0.230 43 G HA3 -0.299 3.661 3.960 0.000 0.000 0.230 43 G C -0.070 174.810 174.900 -0.034 0.000 1.021 43 G CA 0.447 45.525 45.100 -0.037 0.000 0.619 43 G HN 0.406 nan 8.290 nan 0.000 0.510 44 E N 0.957 121.134 120.200 -0.038 0.000 2.283 44 E HA 0.475 4.825 4.350 0.000 0.000 0.271 44 E C 0.633 177.220 176.600 -0.022 0.000 1.031 44 E CA -0.618 55.766 56.400 -0.027 0.000 0.868 44 E CB 0.768 30.454 29.700 -0.024 0.000 1.094 44 E HN 0.395 nan 8.360 nan 0.000 0.401 45 R N 1.619 122.109 120.500 -0.017 0.000 2.490 45 R HA 0.282 4.622 4.340 0.000 0.000 0.280 45 R C 0.039 176.337 176.300 -0.002 0.000 1.077 45 R CA -0.243 55.849 56.100 -0.014 0.000 1.065 45 R CB 0.488 30.779 30.300 -0.016 0.000 1.003 45 R HN 0.376 nan 8.270 nan 0.000 0.470 46 I N 2.684 123.256 120.570 0.004 0.000 2.325 46 I HA 0.095 4.265 4.170 0.000 0.000 0.291 46 I C 0.423 176.546 176.117 0.010 0.000 1.019 46 I CA -0.265 61.044 61.300 0.015 0.000 1.302 46 I CB 1.309 39.325 38.000 0.026 0.000 1.401 46 I HN 0.495 nan 8.210 nan 0.000 0.485 47 E N 6.758 126.964 120.200 0.010 0.000 2.254 47 E HA 0.261 4.611 4.350 0.000 0.000 0.261 47 E C -0.219 176.387 176.600 0.011 0.000 1.051 47 E CA -0.716 55.691 56.400 0.011 0.000 0.902 47 E CB 0.789 30.494 29.700 0.008 0.000 1.168 47 E HN 0.364 nan 8.360 nan 0.000 0.423 48 K N 0.717 121.122 120.400 0.007 0.000 3.585 48 K HA -0.090 4.230 4.320 0.000 0.000 0.275 48 K C -1.828 174.771 176.600 -0.002 0.000 1.026 48 K CA 0.396 56.684 56.287 0.002 0.000 0.800 48 K CB -1.614 30.891 32.500 0.008 0.000 1.401 48 K HN 0.199 nan 8.250 nan 0.000 0.453 49 V N 1.819 121.723 119.914 -0.016 0.000 2.638 49 V HA 0.410 4.530 4.120 0.000 0.000 0.306 49 V C -0.223 175.798 176.094 -0.123 0.000 1.052 49 V CA -0.755 61.524 62.300 -0.036 0.000 0.885 49 V CB 1.978 33.824 31.823 0.039 0.000 0.999 49 V HN 0.477 nan 8.190 nan 0.000 0.424 50 E N 1.779 121.738 120.200 -0.400 0.000 2.263 50 E HA 0.708 5.058 4.350 0.000 0.000 0.264 50 E C -1.096 175.014 176.600 -0.817 0.000 0.923 50 E CA -0.747 55.291 56.400 -0.602 0.000 0.802 50 E CB 1.939 31.222 29.700 -0.695 0.000 1.228 50 E HN 0.961 nan 8.360 nan 0.000 0.417 51 H N -1.921 116.778 119.070 -0.619 0.000 2.812 51 H HA 0.685 5.241 4.556 0.000 0.000 0.355 51 H C -0.266 174.906 175.328 -0.261 0.000 1.207 51 H CA -1.100 54.518 56.048 -0.715 0.000 1.217 51 H CB 0.865 29.871 29.762 -1.260 0.000 1.874 51 H HN 0.443 nan 8.280 nan 0.000 0.581 52 S N -0.397 115.335 115.700 0.052 0.000 2.632 52 S HA 0.165 4.635 4.470 0.000 0.000 0.267 52 S C -0.260 174.424 174.600 0.140 0.000 1.193 52 S CA -0.892 57.381 58.200 0.120 0.000 1.003 52 S CB 0.411 63.722 63.200 0.186 0.000 1.073 52 S HN 0.710 nan 8.310 nan 0.000 0.553 53 D N 0.736 121.193 120.400 0.095 0.000 2.304 53 D HA 0.217 4.857 4.640 0.000 0.000 0.250 53 D C -0.324 175.996 176.300 0.033 0.000 1.107 53 D CA -0.314 53.727 54.000 0.068 0.000 0.885 53 D CB 1.069 41.891 40.800 0.037 0.000 1.192 53 D HN 0.401 nan 8.370 nan 0.000 0.436 54 L N 2.480 123.708 121.223 0.008 0.000 2.530 54 L HA 0.040 4.380 4.340 0.000 0.000 0.273 54 L C -0.322 176.507 176.870 -0.068 0.000 1.141 54 L CA 0.707 55.518 54.840 -0.048 0.000 0.905 54 L CB -0.064 41.945 42.059 -0.083 0.000 1.202 54 L HN 0.182 nan 8.230 nan 0.000 0.473 55 S N 4.292 119.836 115.700 -0.259 0.000 2.751 55 S HA 0.807 5.277 4.470 0.000 0.000 0.310 55 S C -0.870 173.574 174.600 -0.260 0.000 1.128 55 S CA -0.464 57.543 58.200 -0.321 0.000 0.931 55 S CB 1.515 64.450 63.200 -0.440 0.000 1.177 55 S HN 0.468 nan 8.310 nan 0.000 0.530 56 F N -0.871 119.003 119.950 -0.127 0.000 2.588 56 F HA 0.801 5.328 4.527 0.000 0.000 0.310 56 F C 0.027 175.871 175.800 0.073 0.000 1.082 56 F CA -1.003 56.953 58.000 -0.073 0.000 0.929 56 F CB 0.642 39.585 39.000 -0.095 0.000 1.254 56 F HN 0.433 nan 8.300 nan 0.000 0.455 57 S N 0.841 116.747 115.700 0.344 0.000 2.625 57 S HA 0.124 4.595 4.470 0.000 0.000 0.258 57 S C 1.095 175.720 174.600 0.043 0.000 1.256 57 S CA -0.273 58.050 58.200 0.205 0.000 0.983 57 S CB 0.441 63.737 63.200 0.160 0.000 1.032 57 S HN 0.789 nan 8.310 nan 0.000 0.572 58 K N 1.116 121.473 120.400 -0.073 0.000 2.280 58 K HA -0.108 4.212 4.320 0.000 0.000 0.202 58 K C 0.382 176.745 176.600 -0.395 0.000 1.047 58 K CA 1.538 57.690 56.287 -0.225 0.000 0.942 58 K CB -0.576 31.834 32.500 -0.149 0.000 0.739 58 K HN 0.590 nan 8.250 nan 0.000 0.457 59 D N -1.366 118.871 120.400 -0.272 0.000 2.463 59 D HA 0.009 4.649 4.640 0.000 0.000 0.224 59 D C -0.442 175.718 176.300 -0.234 0.000 1.174 59 D CA -0.699 53.133 54.000 -0.280 0.000 0.829 59 D CB -0.753 39.983 40.800 -0.106 0.000 0.993 59 D HN 0.447 nan 8.370 nan 0.000 0.497 60 W N -0.381 120.854 121.300 -0.109 0.000 2.323 60 W HA -0.274 4.386 4.660 -0.000 0.000 0.261 60 W C 0.083 176.339 176.519 -0.440 0.000 1.029 60 W CA 0.268 57.395 57.345 -0.363 0.000 0.499 60 W CB -2.326 26.841 29.460 -0.489 0.000 2.045 60 W HN -0.079 nan 8.180 nan 0.000 1.374 61 S N 0.695 116.341 115.700 -0.091 0.000 2.564 61 S HA 0.387 4.857 4.470 0.000 0.000 0.278 61 S C 0.023 174.485 174.600 -0.229 0.000 1.333 61 S CA -0.491 57.625 58.200 -0.141 0.000 1.048 61 S CB 0.327 63.517 63.200 -0.017 0.000 0.900 61 S HN 0.044 nan 8.310 nan 0.000 0.505 62 F N 2.180 121.939 119.950 -0.318 0.000 2.370 62 F HA 0.521 5.048 4.527 0.000 0.000 0.324 62 F C 0.362 175.858 175.800 -0.508 0.000 1.116 62 F CA -0.735 56.943 58.000 -0.537 0.000 1.123 62 F CB 0.493 38.928 39.000 -0.943 0.000 1.238 62 F HN 0.594 nan 8.300 nan 0.000 0.536 63 Y N -0.686 119.655 120.300 0.070 0.000 2.615 63 Y HA 0.881 5.431 4.550 0.000 0.000 0.341 63 Y C -1.820 174.299 175.900 0.365 0.000 1.089 63 Y CA -1.645 56.592 58.100 0.228 0.000 1.049 63 Y CB 1.543 40.133 38.460 0.216 0.000 1.296 63 Y HN 0.519 nan 8.280 nan 0.000 0.470 64 L N 2.171 123.787 121.223 0.656 0.000 2.582 64 L HA 0.557 4.897 4.340 0.000 0.000 0.257 64 L C -1.984 175.227 176.870 0.568 0.000 0.974 64 L CA -1.017 54.122 54.840 0.498 0.000 0.851 64 L CB 2.899 45.207 42.059 0.414 0.000 1.424 64 L HN 0.812 nan 8.230 nan 0.000 0.412 65 L N 1.362 122.823 121.223 0.397 0.000 2.408 65 L HA 0.627 4.967 4.340 0.000 0.000 0.268 65 L C -1.922 175.078 176.870 0.215 0.000 0.986 65 L CA 0.008 55.109 54.840 0.436 0.000 0.820 65 L CB 1.910 44.193 42.059 0.373 0.000 1.303 65 L HN 0.363 nan 8.230 nan 0.000 0.411 66 Y N 4.682 125.140 120.300 0.263 0.000 2.425 66 Y HA 0.702 5.252 4.550 0.000 0.000 0.344 66 Y C -1.068 174.899 175.900 0.111 0.000 0.969 66 Y CA -0.395 57.763 58.100 0.097 0.000 1.052 66 Y CB 2.000 40.486 38.460 0.043 0.000 1.215 66 Y HN 0.596 nan 8.280 nan 0.000 0.451 67 Y N -0.671 119.708 120.300 0.130 0.000 2.552 67 Y HA 0.773 5.323 4.550 0.000 0.000 0.337 67 Y C -0.883 175.075 175.900 0.096 0.000 1.094 67 Y CA -1.108 57.032 58.100 0.068 0.000 1.028 67 Y CB 1.692 40.189 38.460 0.061 0.000 1.321 67 Y HN 0.526 nan 8.280 nan 0.000 0.456 68 T N 0.609 115.289 114.554 0.209 0.000 2.838 68 T HA 0.374 4.724 4.350 0.000 0.000 0.292 68 T C -1.634 173.119 174.700 0.089 0.000 1.113 68 T CA -0.730 61.448 62.100 0.131 0.000 1.008 68 T CB 1.879 70.752 68.868 0.009 0.000 1.259 68 T HN 0.837 nan 8.240 nan 0.000 0.520 69 E N 0.972 121.113 120.200 -0.099 0.000 2.216 69 E HA 0.567 4.917 4.350 0.000 0.000 0.279 69 E C -1.250 175.278 176.600 -0.119 0.000 0.997 69 E CA -0.682 55.450 56.400 -0.448 0.000 0.817 69 E CB 0.547 29.952 29.700 -0.492 0.000 1.096 69 E HN 0.422 nan 8.360 nan 0.000 0.393 70 F N 0.149 119.848 119.950 -0.419 0.000 2.626 70 F HA 0.525 5.052 4.527 0.000 0.000 0.311 70 F C -1.201 174.418 175.800 -0.302 0.000 1.088 70 F CA -1.363 56.430 58.000 -0.344 0.000 0.949 70 F CB 1.356 40.020 39.000 -0.559 0.000 1.322 70 F HN 0.089 nan 8.300 nan 0.000 0.461 71 T N 3.666 118.006 114.554 -0.356 0.000 2.893 71 T HA 0.477 4.827 4.350 0.000 0.000 0.324 71 T C -2.676 171.782 174.700 -0.403 0.000 1.082 71 T CA -1.106 60.741 62.100 -0.421 0.000 0.983 71 T CB 1.056 69.814 68.868 -0.183 0.000 1.005 71 T HN 0.355 nan 8.240 nan 0.000 0.475 72 P HA 0.179 nan 4.420 nan 0.000 0.270 72 P C -0.001 177.323 177.300 0.041 0.000 1.216 72 P CA 0.057 63.063 63.100 -0.155 0.000 0.788 72 P CB 0.473 32.139 31.700 -0.057 0.000 0.883 73 T N -3.678 110.986 114.554 0.182 0.000 2.739 73 T HA 0.284 4.634 4.350 0.000 0.000 0.303 73 T C 0.517 175.313 174.700 0.160 0.000 1.389 73 T CA -0.739 61.444 62.100 0.138 0.000 1.001 73 T CB 1.282 70.228 68.868 0.131 0.000 1.436 73 T HN 0.481 nan 8.240 nan 0.000 0.500 74 E N -0.131 120.133 120.200 0.107 0.000 2.447 74 E HA 0.161 4.511 4.350 0.000 0.000 0.195 74 E C 1.380 178.033 176.600 0.088 0.000 1.028 74 E CA -0.174 56.281 56.400 0.092 0.000 0.876 74 E CB 0.155 29.889 29.700 0.056 0.000 0.885 74 E HN 0.344 nan 8.360 nan 0.000 0.500 75 K N 0.841 121.293 120.400 0.086 0.000 2.202 75 K HA 0.061 4.381 4.320 0.000 0.000 0.201 75 K C 0.037 176.668 176.600 0.052 0.000 1.051 75 K CA 0.304 56.627 56.287 0.059 0.000 0.977 75 K CB 0.276 32.802 32.500 0.043 0.000 0.792 75 K HN 0.173 nan 8.250 nan 0.000 0.469 76 D N 1.665 122.110 120.400 0.076 0.000 2.341 76 D HA 0.043 4.683 4.640 0.000 0.000 0.245 76 D C -0.192 176.090 176.300 -0.030 0.000 1.106 76 D CA 0.221 54.205 54.000 -0.027 0.000 0.905 76 D CB 1.301 42.059 40.800 -0.072 0.000 1.202 76 D HN 0.024 nan 8.370 nan 0.000 0.426 77 E N 0.534 120.633 120.200 -0.169 0.000 2.191 77 E HA 0.348 4.698 4.350 0.000 0.000 0.274 77 E C -1.285 175.153 176.600 -0.270 0.000 0.948 77 E CA -0.629 55.729 56.400 -0.070 0.000 0.802 77 E CB 0.971 30.654 29.700 -0.028 0.000 1.137 77 E HN 0.306 nan 8.360 nan 0.000 0.397 78 Y N 0.558 120.998 120.300 0.233 0.000 2.512 78 Y HA 0.700 5.250 4.550 0.000 0.000 0.348 78 Y C 0.031 176.022 175.900 0.151 0.000 0.990 78 Y CA -0.512 57.684 58.100 0.161 0.000 1.033 78 Y CB 2.383 40.913 38.460 0.117 0.000 1.259 78 Y HN 0.626 nan 8.280 nan 0.000 0.461 79 A N 0.530 123.465 122.820 0.190 0.000 2.557 79 A HA 0.718 5.038 4.320 0.000 0.000 0.292 79 A C -1.878 175.742 177.584 0.059 0.000 1.139 79 A CA -0.738 51.381 52.037 0.137 0.000 0.665 79 A CB 1.042 20.097 19.000 0.091 0.000 1.285 79 A HN 0.807 nan 8.150 nan 0.000 0.433 80 c N 0.299 118.924 118.600 0.041 0.000 2.493 80 c HA 0.881 5.452 4.570 0.000 0.000 0.326 80 c C -0.238 173.834 174.090 -0.031 0.000 1.200 80 c CA -0.471 55.849 56.329 -0.014 0.000 1.739 80 c CB 1.050 43.555 42.510 -0.009 0.000 2.300 80 c HN 0.828 nan 8.230 nan 0.000 0.500 81 R N 4.302 124.759 120.500 -0.073 0.000 2.451 81 R HA 0.705 5.045 4.340 0.000 0.000 0.307 81 R C -1.962 174.266 176.300 -0.120 0.000 0.965 81 R CA -0.253 55.803 56.100 -0.073 0.000 0.865 81 R CB 1.502 31.764 30.300 -0.063 0.000 1.174 81 R HN 0.641 nan 8.270 nan 0.000 0.455 82 V N 4.319 124.167 119.914 -0.109 0.000 2.555 82 V HA 0.442 4.562 4.120 0.000 0.000 0.302 82 V C -0.454 175.580 176.094 -0.100 0.000 1.038 82 V CA -0.889 61.323 62.300 -0.148 0.000 0.887 82 V CB 1.896 33.625 31.823 -0.157 0.000 0.991 82 V HN 0.698 nan 8.190 nan 0.000 0.434 83 N N 2.397 121.038 118.700 -0.097 0.000 2.225 83 N HA 0.525 5.265 4.740 0.000 0.000 0.298 83 N C -1.433 174.082 175.510 0.008 0.000 1.076 83 N CA -0.448 52.578 53.050 -0.040 0.000 0.792 83 N CB 1.997 40.459 38.487 -0.041 0.000 1.498 83 N HN 0.931 nan 8.380 nan 0.000 0.474 84 H N 1.847 120.865 119.070 -0.087 0.000 3.042 84 H HA 0.168 4.724 4.556 0.000 0.000 0.346 84 H C 0.087 175.401 175.328 -0.024 0.000 1.294 84 H CA -0.454 55.552 56.048 -0.070 0.000 1.141 84 H CB 1.475 31.179 29.762 -0.096 0.000 1.872 84 H HN 0.238 nan 8.280 nan 0.000 0.541 85 V N 2.557 122.237 119.914 -0.390 0.000 2.313 85 V HA -0.310 3.810 4.120 0.000 0.000 0.253 85 V C 2.265 178.322 176.094 -0.061 0.000 1.070 85 V CA 3.427 65.582 62.300 -0.242 0.000 1.057 85 V CB -0.655 30.960 31.823 -0.346 0.000 0.653 85 V HN 0.920 nan 8.190 nan 0.000 0.450 86 T N -2.421 112.180 114.554 0.078 0.000 3.160 86 T HA 0.167 4.517 4.350 0.000 0.000 0.257 86 T C 0.389 175.153 174.700 0.106 0.000 1.147 86 T CA 0.190 62.373 62.100 0.138 0.000 1.064 86 T CB -0.434 68.582 68.868 0.247 0.000 0.949 86 T HN 0.369 nan 8.240 nan 0.000 0.526 87 L N 1.067 122.347 121.223 0.095 0.000 2.322 87 L HA 0.469 4.809 4.340 0.000 0.000 0.281 87 L C 1.087 177.976 176.870 0.030 0.000 1.014 87 L CA -0.794 54.081 54.840 0.059 0.000 0.815 87 L CB 1.962 44.054 42.059 0.056 0.000 1.247 87 L HN -0.059 nan 8.230 nan 0.000 0.421 88 S N 0.558 116.271 115.700 0.021 0.000 2.414 88 S HA -0.052 4.418 4.470 0.000 0.000 0.227 88 S C 0.472 175.076 174.600 0.005 0.000 1.022 88 S CA 0.738 58.945 58.200 0.011 0.000 0.958 88 S CB -0.023 63.183 63.200 0.011 0.000 0.797 88 S HN 0.659 nan 8.310 nan 0.000 0.493 89 Q N 1.166 120.969 119.800 0.006 0.000 2.263 89 Q HA 0.280 4.620 4.340 0.000 0.000 0.266 89 Q C -3.020 172.980 176.000 -0.000 0.000 1.002 89 Q CA -2.241 53.562 55.803 0.001 0.000 0.790 89 Q CB 1.846 30.585 28.738 0.001 0.000 1.272 89 Q HN 0.049 nan 8.270 nan 0.000 0.435 90 P HA -0.054 nan 4.420 nan 0.000 0.263 90 P C -0.981 176.311 177.300 -0.014 0.000 1.175 90 P CA 0.487 63.578 63.100 -0.015 0.000 0.761 90 P CB 0.592 32.276 31.700 -0.027 0.000 0.794 91 K N 2.910 123.300 120.400 -0.016 0.000 2.249 91 K HA 0.415 4.735 4.320 0.000 0.000 0.280 91 K C 0.249 176.840 176.600 -0.014 0.000 1.033 91 K CA -0.456 55.825 56.287 -0.010 0.000 0.946 91 K CB 0.692 33.188 32.500 -0.006 0.000 1.005 91 K HN 0.452 nan 8.250 nan 0.000 0.469 92 I N 3.074 123.643 120.570 -0.002 0.000 2.404 92 I HA 0.246 4.416 4.170 0.000 0.000 0.293 92 I C -0.735 175.396 176.117 0.023 0.000 0.992 92 I CA -1.050 60.253 61.300 0.004 0.000 1.149 92 I CB 1.879 39.882 38.000 0.004 0.000 1.315 92 I HN 0.211 nan 8.210 nan 0.000 0.446 93 V N 6.694 126.631 119.914 0.039 0.000 2.447 93 V HA 0.236 4.356 4.120 0.000 0.000 0.292 93 V C -0.102 176.053 176.094 0.103 0.000 1.021 93 V CA -0.861 61.479 62.300 0.066 0.000 0.850 93 V CB 1.839 33.703 31.823 0.069 0.000 1.005 93 V HN 0.724 nan 8.190 nan 0.000 0.426 94 K N 3.924 124.386 120.400 0.104 0.000 2.234 94 K HA 0.238 4.558 4.320 0.000 0.000 0.282 94 K C -0.483 176.235 176.600 0.196 0.000 1.039 94 K CA -0.494 55.880 56.287 0.145 0.000 0.928 94 K CB 1.086 33.643 32.500 0.095 0.000 1.039 94 K HN 0.594 nan 8.250 nan 0.000 0.470 95 W N 5.452 126.806 121.300 0.090 0.000 2.655 95 W HA 0.063 4.723 4.660 0.000 0.000 0.333 95 W C -0.802 175.791 176.519 0.123 0.000 1.382 95 W CA 0.048 57.457 57.345 0.107 0.000 1.398 95 W CB -0.103 29.421 29.460 0.106 0.000 1.481 95 W HN 0.748 nan 8.180 nan 0.000 0.526 96 D N 4.406 124.557 120.400 -0.415 0.000 2.233 96 D HA 0.140 4.780 4.640 0.000 0.000 0.240 96 D C 1.539 177.374 176.300 -0.776 0.000 1.074 96 D CA -0.430 53.275 54.000 -0.493 0.000 0.838 96 D CB 1.095 41.779 40.800 -0.194 0.000 1.124 96 D HN 0.520 nan 8.370 nan 0.000 0.475 97 R N 2.900 122.854 120.500 -0.909 0.000 2.170 97 R HA -0.133 4.207 4.340 0.000 0.000 0.242 97 R C -0.080 176.108 176.300 -0.186 0.000 1.145 97 R CA 1.458 57.173 56.100 -0.643 0.000 0.984 97 R CB 0.009 30.024 30.300 -0.475 0.000 0.869 97 R HN 0.582 nan 8.270 nan 0.000 0.455 98 D N -0.091 120.220 120.400 -0.149 0.000 2.336 98 D HA 0.079 4.719 4.640 0.000 0.000 0.228 98 D C 0.410 176.706 176.300 -0.007 0.000 1.120 98 D CA 0.449 54.422 54.000 -0.046 0.000 0.839 98 D CB 0.293 41.067 40.800 -0.043 0.000 0.932 98 D HN 0.302 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411