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 1kpr_1_D 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 0.000 176.130 176.117 0.022 0.000 1.063 1 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 1 I CB 0.000 37.934 38.000 -0.111 0.000 1.214 2 Q N 4.802 124.651 119.800 0.083 0.000 2.321 2 Q HA 0.655 4.995 4.340 0.000 0.000 0.270 2 Q C -0.914 175.202 176.000 0.194 0.000 1.032 2 Q CA -0.825 55.088 55.803 0.183 0.000 0.784 2 Q CB 3.323 32.165 28.738 0.174 0.000 1.264 2 Q HN 0.421 nan 8.270 nan 0.000 0.448 3 R N 1.219 121.884 120.500 0.274 0.000 2.480 3 R HA 0.420 4.760 4.340 0.000 0.000 0.306 3 R C -0.755 175.668 176.300 0.204 0.000 0.958 3 R CA -0.576 55.653 56.100 0.215 0.000 0.861 3 R CB 1.736 32.163 30.300 0.212 0.000 1.171 3 R HN 0.516 nan 8.270 nan 0.000 0.445 4 T N 3.800 118.432 114.554 0.129 0.000 2.907 4 T HA 0.182 4.532 4.350 0.000 0.000 0.298 4 T C -1.990 172.724 174.700 0.023 0.000 1.017 4 T CA -1.325 60.800 62.100 0.042 0.000 1.118 4 T CB 0.610 69.511 68.868 0.054 0.000 0.948 4 T HN 0.337 nan 8.240 nan 0.000 0.531 5 P HA 0.213 nan 4.420 nan 0.000 0.271 5 P C -0.656 176.659 177.300 0.025 0.000 1.216 5 P CA -0.396 62.684 63.100 -0.032 0.000 0.776 5 P CB 0.712 32.199 31.700 -0.356 0.000 0.881 6 K N 3.094 123.555 120.400 0.101 0.000 2.185 6 K HA 0.524 4.844 4.320 0.000 0.000 0.269 6 K C 0.012 176.681 176.600 0.115 0.000 0.987 6 K CA -0.671 55.680 56.287 0.107 0.000 0.865 6 K CB 1.060 33.641 32.500 0.135 0.000 1.090 6 K HN 0.447 nan 8.250 nan 0.000 0.450 7 I N 1.990 122.628 120.570 0.113 0.000 2.562 7 I HA 0.293 4.463 4.170 0.000 0.000 0.301 7 I C -0.338 175.903 176.117 0.207 0.000 1.003 7 I CA -0.836 60.545 61.300 0.136 0.000 1.127 7 I CB 1.815 39.865 38.000 0.085 0.000 1.304 7 I HN 0.369 nan 8.210 nan 0.000 0.446 8 Q N 4.306 124.282 119.800 0.293 0.000 2.263 8 Q HA 0.450 4.790 4.340 0.000 0.000 0.262 8 Q C -1.619 174.628 176.000 0.412 0.000 0.984 8 Q CA -0.599 55.429 55.803 0.375 0.000 0.813 8 Q CB 3.254 32.272 28.738 0.467 0.000 1.299 8 Q HN 0.429 nan 8.270 nan 0.000 0.428 9 V N 3.313 123.441 119.914 0.357 0.000 2.435 9 V HA 0.703 4.823 4.120 0.000 0.000 0.290 9 V C -0.761 175.613 176.094 0.467 0.000 1.030 9 V CA -0.619 61.838 62.300 0.261 0.000 0.881 9 V CB 0.335 32.317 31.823 0.265 0.000 0.983 9 V HN 0.766 nan 8.190 nan 0.000 0.445 10 Y N 1.337 121.731 120.300 0.157 0.000 2.702 10 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 10 Y C -0.374 175.520 175.900 -0.010 0.000 1.203 10 Y CA -1.121 57.117 58.100 0.230 0.000 1.072 10 Y CB 0.711 39.284 38.460 0.189 0.000 1.327 10 Y HN 0.572 nan 8.280 nan 0.000 0.456 11 S N 0.795 116.682 115.700 0.310 0.000 2.687 11 S HA 0.467 4.937 4.470 0.000 0.000 0.283 11 S C 0.725 175.454 174.600 0.215 0.000 1.170 11 S CA -0.502 57.766 58.200 0.113 0.000 1.008 11 S CB 2.210 65.562 63.200 0.252 0.000 1.026 11 S HN 0.945 nan 8.310 nan 0.000 0.541 12 R N 0.396 120.941 120.500 0.075 0.000 2.066 12 R HA -0.010 4.330 4.340 0.000 0.000 0.232 12 R C 0.176 176.377 176.300 -0.165 0.000 1.131 12 R CA 1.465 57.495 56.100 -0.116 0.000 0.955 12 R CB -0.141 29.960 30.300 -0.332 0.000 0.851 12 R HN 0.757 nan 8.270 nan 0.000 0.432 13 H N -1.035 118.148 119.070 0.188 0.000 2.670 13 H HA 0.380 4.936 4.556 0.000 0.000 0.361 13 H C -2.321 173.107 175.328 0.167 0.000 1.169 13 H CA -3.052 53.084 56.048 0.146 0.000 1.198 13 H CB 1.171 31.004 29.762 0.118 0.000 1.700 13 H HN -0.027 nan 8.280 nan 0.000 0.542 14 P HA 0.036 nan 4.420 nan 0.000 0.265 14 P C -0.529 176.908 177.300 0.228 0.000 1.193 14 P CA -0.041 63.197 63.100 0.229 0.000 0.765 14 P CB 0.397 32.187 31.700 0.151 0.000 0.823 15 A N 3.280 126.282 122.820 0.304 0.000 2.573 15 A HA 0.012 4.332 4.320 0.000 0.000 0.250 15 A C 0.483 178.158 177.584 0.152 0.000 1.049 15 A CA 0.685 52.911 52.037 0.314 0.000 0.767 15 A CB -0.680 18.634 19.000 0.523 0.000 0.965 15 A HN 0.554 nan 8.150 nan 0.000 0.514 16 E N 3.431 123.674 120.200 0.071 0.000 2.675 16 E HA 0.169 4.519 4.350 0.000 0.000 0.236 16 E C -0.615 175.979 176.600 -0.010 0.000 1.059 16 E CA -0.617 55.800 56.400 0.027 0.000 0.775 16 E CB -0.003 29.703 29.700 0.009 0.000 1.356 16 E HN 0.711 nan 8.360 nan 0.000 0.403 17 N N 2.518 121.225 118.700 0.012 0.000 1.960 17 N HA -0.154 4.586 4.740 0.000 0.000 0.299 17 N C 1.182 176.676 175.510 -0.027 0.000 1.267 17 N CA 2.022 55.072 53.050 -0.001 0.000 0.802 17 N CB 0.585 39.084 38.487 0.019 0.000 1.031 17 N HN 0.897 nan 8.380 nan 0.000 0.490 18 G N -0.371 108.401 108.800 -0.046 0.000 2.328 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.256 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.256 18 G C 0.332 175.192 174.900 -0.067 0.000 1.014 18 G CA 1.186 46.257 45.100 -0.047 0.000 0.620 18 G HN 0.962 nan 8.290 nan 0.000 0.530 19 K N 0.975 121.329 120.400 -0.077 0.000 2.276 19 K HA 0.816 5.136 4.320 0.000 0.000 0.285 19 K C 0.709 177.231 176.600 -0.130 0.000 1.062 19 K CA 0.792 57.032 56.287 -0.079 0.000 0.918 19 K CB 0.940 33.409 32.500 -0.050 0.000 1.055 19 K HN 1.671 nan 8.250 nan 0.000 0.477 20 S N 2.241 117.872 115.700 -0.115 0.000 2.549 20 S HA 0.108 4.578 4.470 0.000 0.000 0.278 20 S C 0.285 174.809 174.600 -0.127 0.000 1.344 20 S CA 0.418 58.527 58.200 -0.151 0.000 1.025 20 S CB 0.198 63.330 63.200 -0.113 0.000 0.851 20 S HN 0.933 nan 8.310 nan 0.000 0.530 21 N N 0.260 118.850 118.700 -0.183 0.000 3.622 21 N HA 0.493 5.233 4.740 0.000 0.000 0.352 21 N C -2.209 173.215 175.510 -0.142 0.000 1.559 21 N CA -0.451 52.589 53.050 -0.018 0.000 0.801 21 N CB 0.354 38.835 38.487 -0.010 0.000 2.399 21 N HN 0.558 nan 8.380 nan 0.000 0.545 22 F N 0.988 121.082 119.950 0.240 0.000 2.607 22 F HA 0.447 4.974 4.527 -0.000 0.000 0.322 22 F C -0.545 175.169 175.800 -0.143 0.000 1.176 22 F CA -0.597 57.456 58.000 0.089 0.000 0.977 22 F CB 1.406 40.393 39.000 -0.022 0.000 1.242 22 F HN 0.269 nan 8.300 nan 0.000 0.465 23 L N 4.906 125.910 121.223 -0.365 0.000 2.334 23 L HA 0.612 4.952 4.340 0.000 0.000 0.277 23 L C -0.989 175.627 176.870 -0.423 0.000 1.075 23 L CA -0.108 54.203 54.840 -0.883 0.000 0.804 23 L CB 0.738 41.857 42.059 -1.568 0.000 1.174 23 L HN 0.502 nan 8.230 nan 0.000 0.438 24 N N 3.163 121.544 118.700 -0.531 0.000 2.260 24 N HA 0.374 5.114 4.740 0.000 0.000 0.293 24 N C -1.690 173.577 175.510 -0.406 0.000 1.058 24 N CA -0.317 52.438 53.050 -0.493 0.000 0.824 24 N CB 1.819 39.698 38.487 -1.014 0.000 1.551 24 N HN 0.634 nan 8.380 nan 0.000 0.475 25 c N 2.923 121.462 118.600 -0.101 0.000 2.340 25 c HA 0.554 5.124 4.570 0.000 0.000 0.323 25 c C -1.126 173.099 174.090 0.226 0.000 1.260 25 c CA -0.657 55.705 56.329 0.054 0.000 1.464 25 c CB -0.874 41.681 42.510 0.075 0.000 2.156 25 c HN 0.718 nan 8.230 nan 0.000 0.476 26 Y N 6.544 126.933 120.300 0.149 0.000 2.338 26 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 26 Y C -0.325 175.734 175.900 0.264 0.000 0.965 26 Y CA -0.657 57.590 58.100 0.244 0.000 1.208 26 Y CB 1.292 39.955 38.460 0.338 0.000 1.132 26 Y HN 0.673 nan 8.280 nan 0.000 0.469 27 V N 3.429 123.291 119.914 -0.088 0.000 2.483 27 V HA 0.962 5.082 4.120 0.000 0.000 0.295 27 V C -0.516 175.617 176.094 0.064 0.000 1.035 27 V CA -0.064 62.244 62.300 0.013 0.000 0.896 27 V CB 0.917 32.754 31.823 0.024 0.000 0.986 27 V HN 0.873 nan 8.190 nan 0.000 0.447 28 S N 1.616 117.441 115.700 0.208 0.000 2.625 28 S HA 0.796 5.266 4.470 0.000 0.000 0.271 28 S C 0.596 175.366 174.600 0.283 0.000 1.161 28 S CA -0.039 58.281 58.200 0.201 0.000 0.820 28 S CB 1.074 64.299 63.200 0.042 0.000 1.137 28 S HN 2.630 nan 8.310 nan 0.000 0.470 29 G N 0.482 109.369 108.800 0.145 0.000 2.225 29 G HA2 -0.204 3.756 3.960 0.000 0.000 0.267 29 G HA3 -0.204 3.756 3.960 0.000 0.000 0.267 29 G C -0.226 174.785 174.900 0.184 0.000 1.024 29 G CA 0.832 46.008 45.100 0.127 0.000 0.784 29 G HN 1.663 nan 8.290 nan 0.000 0.507 30 F N -1.129 118.876 119.950 0.092 0.000 2.470 30 F HA 0.896 5.423 4.527 -0.000 0.000 0.329 30 F C 0.022 175.977 175.800 0.258 0.000 1.072 30 F CA -2.015 56.022 58.000 0.061 0.000 0.989 30 F CB 1.545 40.428 39.000 -0.195 0.000 1.193 30 F HN 0.148 nan 8.300 nan 0.000 0.481 31 H N 2.023 121.384 119.070 0.486 0.000 3.042 31 H HA 0.366 4.922 4.556 0.000 0.000 0.345 31 H C -3.101 172.538 175.328 0.519 0.000 1.052 31 H CA -1.658 54.678 56.048 0.480 0.000 1.311 31 H CB 3.197 33.106 29.762 0.245 0.000 1.810 31 H HN 0.521 nan 8.280 nan 0.000 0.505 32 P HA 0.080 nan 4.420 nan 0.000 0.278 32 P C 0.538 178.016 177.300 0.297 0.000 1.266 32 P CA -0.421 62.819 63.100 0.233 0.000 0.807 32 P CB 1.128 32.934 31.700 0.176 0.000 1.094 33 S N -1.530 114.092 115.700 -0.129 0.000 2.571 33 S HA -0.081 4.389 4.470 0.000 0.000 0.245 33 S C 0.439 175.038 174.600 -0.001 0.000 0.976 33 S CA 0.437 58.462 58.200 -0.291 0.000 0.954 33 S CB -0.989 61.561 63.200 -1.083 0.000 0.756 33 S HN 0.403 nan 8.310 nan 0.000 0.535 34 D N 1.339 121.754 120.400 0.025 0.000 2.312 34 D HA 0.503 5.143 4.640 0.000 0.000 0.252 34 D C -0.533 175.781 176.300 0.025 0.000 1.150 34 D CA 0.116 54.103 54.000 -0.022 0.000 0.870 34 D CB 1.264 42.019 40.800 -0.075 0.000 1.153 34 D HN 0.306 nan 8.370 nan 0.000 0.457 35 I N 0.978 121.533 120.570 -0.025 0.000 2.775 35 I HA 0.124 4.294 4.170 0.000 0.000 0.295 35 I C -1.260 174.779 176.117 -0.129 0.000 1.287 35 I CA -0.584 60.661 61.300 -0.092 0.000 1.029 35 I CB 2.496 40.304 38.000 -0.320 0.000 1.282 35 I HN 0.140 nan 8.210 nan 0.000 0.426 36 E N 5.755 125.863 120.200 -0.153 0.000 2.151 36 E HA 0.588 4.938 4.350 0.000 0.000 0.275 36 E C -1.533 174.901 176.600 -0.276 0.000 0.936 36 E CA -0.677 55.615 56.400 -0.179 0.000 0.777 36 E CB 2.394 32.020 29.700 -0.123 0.000 1.108 36 E HN 0.293 nan 8.360 nan 0.000 0.401 37 V N 3.901 123.548 119.914 -0.445 0.000 2.482 37 V HA 0.287 4.407 4.120 0.000 0.000 0.295 37 V C -0.746 175.040 176.094 -0.514 0.000 1.026 37 V CA -0.941 60.999 62.300 -0.601 0.000 0.856 37 V CB 1.810 32.980 31.823 -1.089 0.000 1.001 37 V HN 0.640 nan 8.190 nan 0.000 0.424 38 D N 4.487 124.720 120.400 -0.278 0.000 2.362 38 D HA 0.531 5.171 4.640 0.000 0.000 0.247 38 D C -0.632 175.609 176.300 -0.099 0.000 1.050 38 D CA -0.359 53.543 54.000 -0.163 0.000 0.839 38 D CB 3.141 43.878 40.800 -0.105 0.000 1.283 38 D HN 0.328 nan 8.370 nan 0.000 0.477 39 L N 2.402 123.588 121.223 -0.062 0.000 2.276 39 L HA 0.388 4.728 4.340 0.000 0.000 0.286 39 L C -0.117 176.756 176.870 0.005 0.000 1.061 39 L CA -0.524 54.301 54.840 -0.025 0.000 0.807 39 L CB 0.838 42.878 42.059 -0.031 0.000 1.177 39 L HN 0.160 nan 8.230 nan 0.000 0.429 40 L N 4.456 125.698 121.223 0.032 0.000 2.325 40 L HA 0.491 4.831 4.340 0.000 0.000 0.278 40 L C -0.066 176.816 176.870 0.019 0.000 1.023 40 L CA -0.547 54.305 54.840 0.021 0.000 0.811 40 L CB 1.807 43.872 42.059 0.010 0.000 1.249 40 L HN 0.507 nan 8.230 nan 0.000 0.431 41 K N 3.349 123.701 120.400 -0.079 0.000 2.579 41 K HA 0.296 4.616 4.320 0.000 0.000 0.225 41 K C -0.631 175.833 176.600 -0.226 0.000 0.992 41 K CA -0.372 55.730 56.287 -0.308 0.000 1.018 41 K CB 0.263 32.621 32.500 -0.236 0.000 1.249 41 K HN 0.711 nan 8.250 nan 0.000 0.489 42 N N 2.928 121.497 118.700 -0.218 0.000 2.746 42 N HA -0.214 4.526 4.740 0.000 0.000 0.250 42 N C 0.532 176.001 175.510 -0.068 0.000 1.055 42 N CA 0.657 53.635 53.050 -0.119 0.000 0.699 42 N CB -0.905 37.514 38.487 -0.114 0.000 0.919 42 N HN 1.030 nan 8.380 nan 0.000 0.548 43 G N -0.681 108.089 108.800 -0.050 0.000 2.328 43 G HA2 -0.416 3.544 3.960 0.000 0.000 0.256 43 G HA3 -0.416 3.544 3.960 0.000 0.000 0.256 43 G C 0.022 174.903 174.900 -0.031 0.000 1.014 43 G CA 0.827 45.909 45.100 -0.030 0.000 0.620 43 G HN 0.634 nan 8.290 nan 0.000 0.530 44 E N 0.997 121.172 120.200 -0.041 0.000 2.343 44 E HA 0.444 4.794 4.350 0.000 0.000 0.269 44 E C 0.860 177.445 176.600 -0.025 0.000 1.047 44 E CA -0.722 55.659 56.400 -0.031 0.000 0.874 44 E CB 0.319 30.001 29.700 -0.030 0.000 1.033 44 E HN 0.573 nan 8.360 nan 0.000 0.409 45 R N 3.871 124.359 120.500 -0.019 0.000 2.216 45 R HA 0.282 4.622 4.340 0.000 0.000 0.332 45 R C -0.373 175.923 176.300 -0.007 0.000 1.056 45 R CA -0.440 55.650 56.100 -0.016 0.000 0.901 45 R CB 0.143 30.429 30.300 -0.023 0.000 1.039 45 R HN 0.354 nan 8.270 nan 0.000 0.456 46 I N 3.500 124.072 120.570 0.002 0.000 2.662 46 I HA -0.055 4.115 4.170 0.000 0.000 0.285 46 I C 0.792 176.911 176.117 0.004 0.000 1.161 46 I CA 0.530 61.839 61.300 0.015 0.000 1.415 46 I CB 0.311 38.331 38.000 0.033 0.000 1.385 46 I HN 0.654 nan 8.210 nan 0.000 0.552 47 E N 5.107 125.310 120.200 0.005 0.000 2.359 47 E HA 0.197 4.547 4.350 0.000 0.000 0.255 47 E C 0.221 176.818 176.600 -0.005 0.000 1.191 47 E CA -0.878 55.522 56.400 -0.000 0.000 0.952 47 E CB 0.439 30.139 29.700 -0.000 0.000 1.152 47 E HN 0.286 nan 8.360 nan 0.000 0.496 48 K N -0.466 119.928 120.400 -0.010 0.000 3.035 48 K HA -0.157 4.163 4.320 0.000 0.000 0.262 48 K C -0.781 175.788 176.600 -0.052 0.000 1.024 48 K CA 0.086 56.358 56.287 -0.025 0.000 0.748 48 K CB -1.537 30.953 32.500 -0.018 0.000 1.247 48 K HN 0.223 nan 8.250 nan 0.000 0.482 49 V N 0.027 119.913 119.914 -0.045 0.000 3.264 49 V HA 0.260 4.380 4.120 0.000 0.000 0.304 49 V C 0.825 176.819 176.094 -0.166 0.000 1.086 49 V CA -0.020 62.230 62.300 -0.083 0.000 1.090 49 V CB 1.566 33.395 31.823 0.011 0.000 1.112 49 V HN 0.334 nan 8.190 nan 0.000 0.472 50 E N -0.585 119.389 120.200 -0.376 0.000 2.416 50 E HA 0.662 5.012 4.350 0.000 0.000 0.273 50 E C -1.593 174.719 176.600 -0.480 0.000 0.935 50 E CA -0.681 55.393 56.400 -0.544 0.000 0.784 50 E CB 2.415 31.632 29.700 -0.806 0.000 1.301 50 E HN 0.978 nan 8.360 nan 0.000 0.454 51 H N -2.210 116.701 119.070 -0.266 0.000 2.942 51 H HA 0.642 5.198 4.556 -0.000 0.000 0.316 51 H C -0.968 174.336 175.328 -0.040 0.000 1.323 51 H CA -0.988 54.892 56.048 -0.279 0.000 1.144 51 H CB 0.571 29.749 29.762 -0.972 0.000 1.866 51 H HN 0.391 nan 8.280 nan 0.000 0.545 52 S N -0.575 115.230 115.700 0.175 0.000 2.713 52 S HA 0.302 4.772 4.470 0.000 0.000 0.277 52 S C -0.593 174.130 174.600 0.204 0.000 1.168 52 S CA -0.957 57.336 58.200 0.154 0.000 0.994 52 S CB 0.582 63.866 63.200 0.139 0.000 1.054 52 S HN 0.634 nan 8.310 nan 0.000 0.555 53 D N 1.165 121.630 120.400 0.109 0.000 2.343 53 D HA 0.235 4.875 4.640 0.000 0.000 0.255 53 D C -0.001 176.319 176.300 0.034 0.000 1.187 53 D CA -0.343 53.705 54.000 0.079 0.000 0.875 53 D CB 0.414 41.242 40.800 0.046 0.000 1.136 53 D HN 0.453 nan 8.370 nan 0.000 0.469 54 L N 2.491 123.721 121.223 0.012 0.000 2.678 54 L HA -0.037 4.303 4.340 0.000 0.000 0.285 54 L C 0.113 176.960 176.870 -0.038 0.000 1.233 54 L CA 1.144 55.962 54.840 -0.037 0.000 0.920 54 L CB 0.034 42.056 42.059 -0.062 0.000 1.176 54 L HN 0.268 nan 8.230 nan 0.000 0.495 55 S N 3.895 119.479 115.700 -0.192 0.000 2.556 55 S HA 0.805 5.275 4.470 0.000 0.000 0.271 55 S C -0.823 173.448 174.600 -0.548 0.000 1.135 55 S CA -0.649 57.329 58.200 -0.370 0.000 0.858 55 S CB 0.759 63.658 63.200 -0.500 0.000 1.114 55 S HN 0.501 nan 8.310 nan 0.000 0.468 56 F N 0.900 120.626 119.950 -0.373 0.000 2.661 56 F HA 0.918 5.445 4.527 -0.000 0.000 0.347 56 F C 0.355 176.111 175.800 -0.073 0.000 1.086 56 F CA -0.829 56.950 58.000 -0.369 0.000 1.016 56 F CB 0.708 39.429 39.000 -0.466 0.000 1.368 56 F HN 0.571 nan 8.300 nan 0.000 0.505 57 S N -0.484 115.362 115.700 0.243 0.000 2.786 57 S HA 0.385 4.855 4.470 0.000 0.000 0.302 57 S C 0.663 175.265 174.600 0.002 0.000 1.080 57 S CA -0.716 57.575 58.200 0.151 0.000 0.925 57 S CB 1.313 64.626 63.200 0.187 0.000 1.325 57 S HN 0.793 nan 8.310 nan 0.000 0.576 58 K N 0.657 120.992 120.400 -0.107 0.000 2.211 58 K HA -0.102 4.218 4.320 0.000 0.000 0.203 58 K C 0.617 176.942 176.600 -0.458 0.000 1.050 58 K CA 1.631 57.752 56.287 -0.277 0.000 0.945 58 K CB -0.418 31.967 32.500 -0.191 0.000 0.732 58 K HN 0.778 nan 8.250 nan 0.000 0.451 59 D N -1.728 118.517 120.400 -0.258 0.000 2.395 59 D HA -0.090 4.550 4.640 0.000 0.000 0.226 59 D C -0.327 175.952 176.300 -0.035 0.000 1.146 59 D CA -0.235 53.652 54.000 -0.188 0.000 0.830 59 D CB -0.654 40.120 40.800 -0.043 0.000 0.958 59 D HN 0.289 nan 8.370 nan 0.000 0.501 60 W N 0.608 121.893 121.300 -0.025 0.000 3.207 60 W HA -0.295 4.365 4.660 0.000 0.000 0.291 60 W C 0.566 176.885 176.519 -0.333 0.000 1.105 60 W CA 0.474 57.701 57.345 -0.196 0.000 0.612 60 W CB -2.604 26.680 29.460 -0.294 0.000 2.140 60 W HN 0.224 nan 8.180 nan 0.000 1.420 61 S N 0.153 115.851 115.700 -0.005 0.000 2.592 61 S HA 0.651 5.121 4.470 0.000 0.000 0.271 61 S C -0.167 174.238 174.600 -0.324 0.000 1.326 61 S CA -0.674 57.454 58.200 -0.121 0.000 1.024 61 S CB 1.014 64.226 63.200 0.020 0.000 0.921 61 S HN 0.066 nan 8.310 nan 0.000 0.527 62 F N 1.283 121.007 119.950 -0.375 0.000 2.403 62 F HA 0.620 5.147 4.527 0.000 0.000 0.326 62 F C 0.047 175.430 175.800 -0.694 0.000 1.081 62 F CA -0.685 56.931 58.000 -0.641 0.000 1.041 62 F CB 1.070 39.473 39.000 -0.994 0.000 1.234 62 F HN 0.749 nan 8.300 nan 0.000 0.503 63 Y N -0.504 119.702 120.300 -0.157 0.000 2.544 63 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 63 Y C -1.986 173.933 175.900 0.032 0.000 1.062 63 Y CA -1.920 56.118 58.100 -0.104 0.000 1.023 63 Y CB 1.109 39.511 38.460 -0.097 0.000 1.308 63 Y HN 0.473 nan 8.280 nan 0.000 0.457 64 L N 3.249 124.620 121.223 0.247 0.000 2.465 64 L HA 0.580 4.920 4.340 0.000 0.000 0.257 64 L C -1.717 175.263 176.870 0.183 0.000 0.988 64 L CA -1.101 53.853 54.840 0.189 0.000 0.827 64 L CB 2.750 44.895 42.059 0.142 0.000 1.397 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.601 122.931 121.223 0.177 0.000 2.325 65 L HA 0.557 4.897 4.340 0.000 0.000 0.281 65 L C -1.513 175.452 176.870 0.157 0.000 1.004 65 L CA 0.074 55.072 54.840 0.262 0.000 0.823 65 L CB 1.101 43.323 42.059 0.273 0.000 1.236 65 L HN 0.286 nan 8.230 nan 0.000 0.415 66 Y N 5.477 125.946 120.300 0.281 0.000 2.360 66 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 66 Y C -0.570 175.487 175.900 0.262 0.000 1.039 66 Y CA -0.041 58.209 58.100 0.250 0.000 1.109 66 Y CB 1.513 40.037 38.460 0.107 0.000 1.201 66 Y HN 0.618 nan 8.280 nan 0.000 0.458 67 Y N -0.774 119.580 120.300 0.090 0.000 2.656 67 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 67 Y C -1.138 174.782 175.900 0.033 0.000 1.179 67 Y CA -1.317 56.783 58.100 -0.001 0.000 1.050 67 Y CB 1.661 40.090 38.460 -0.052 0.000 1.308 67 Y HN 0.547 nan 8.280 nan 0.000 0.456 68 T N 0.352 114.979 114.554 0.121 0.000 2.840 68 T HA 0.295 4.645 4.350 0.000 0.000 0.317 68 T C -1.884 172.895 174.700 0.132 0.000 1.401 68 T CA -0.662 61.480 62.100 0.070 0.000 1.028 68 T CB 1.704 70.545 68.868 -0.045 0.000 1.317 68 T HN 0.946 nan 8.240 nan 0.000 0.495 69 E N 2.196 122.424 120.200 0.045 0.000 2.316 69 E HA 0.540 4.891 4.350 0.000 0.000 0.275 69 E C -0.773 175.801 176.600 -0.043 0.000 1.029 69 E CA -0.428 55.800 56.400 -0.286 0.000 0.871 69 E CB 0.305 29.775 29.700 -0.384 0.000 1.022 69 E HN 0.434 nan 8.360 nan 0.000 0.418 70 F N 0.679 120.406 119.950 -0.372 0.000 2.745 70 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 70 F C -1.548 174.098 175.800 -0.258 0.000 1.155 70 F CA -1.382 56.451 58.000 -0.278 0.000 0.937 70 F CB 1.151 39.923 39.000 -0.379 0.000 1.361 70 F HN 0.134 nan 8.300 nan 0.000 0.472 71 T N 3.144 117.420 114.554 -0.462 0.000 2.991 71 T HA 0.420 4.770 4.350 0.000 0.000 0.347 71 T C -2.858 171.499 174.700 -0.571 0.000 1.122 71 T CA -1.107 60.641 62.100 -0.587 0.000 1.062 71 T CB 0.831 69.563 68.868 -0.228 0.000 1.043 71 T HN 0.498 nan 8.240 nan 0.000 0.491 72 P HA 0.134 nan 4.420 nan 0.000 0.269 72 P C -0.281 177.022 177.300 0.005 0.000 1.200 72 P CA 0.223 63.133 63.100 -0.318 0.000 0.779 72 P CB 0.562 32.166 31.700 -0.161 0.000 0.841 73 T N 0.088 114.752 114.554 0.184 0.000 2.853 73 T HA 0.096 4.446 4.350 0.000 0.000 0.311 73 T C 0.793 175.580 174.700 0.145 0.000 1.307 73 T CA -0.469 61.710 62.100 0.132 0.000 1.019 73 T CB 1.889 70.840 68.868 0.138 0.000 1.264 73 T HN 0.443 nan 8.240 nan 0.000 0.497 74 E N 0.729 120.982 120.200 0.088 0.000 2.208 74 E HA -0.069 4.281 4.350 0.000 0.000 0.193 74 E C 2.140 178.787 176.600 0.078 0.000 0.988 74 E CA 1.220 57.663 56.400 0.072 0.000 0.828 74 E CB 0.043 29.767 29.700 0.040 0.000 0.763 74 E HN 0.625 nan 8.360 nan 0.000 0.478 75 K N 1.031 121.478 120.400 0.078 0.000 2.044 75 K HA -0.033 4.287 4.320 0.000 0.000 0.204 75 K C 0.905 177.551 176.600 0.077 0.000 1.045 75 K CA 1.091 57.416 56.287 0.063 0.000 0.951 75 K CB -0.752 nan 32.500 nan 0.000 0.738 75 K HN 0.081 nan 8.250 nan 0.000 0.443 76 D N 1.927 122.389 120.400 0.104 0.000 2.586 76 D HA 0.003 4.643 4.640 0.000 0.000 0.234 76 D C -0.518 175.849 176.300 0.112 0.000 1.132 76 D CA 0.463 54.507 54.000 0.073 0.000 0.860 76 D CB 0.686 41.578 40.800 0.153 0.000 1.159 76 D HN 0.340 nan 8.370 nan 0.000 0.490 77 E N 2.190 122.373 120.200 -0.029 0.000 2.146 77 E HA 0.213 4.563 4.350 0.000 0.000 0.282 77 E C -0.695 175.891 176.600 -0.024 0.000 0.989 77 E CA -0.421 56.009 56.400 0.049 0.000 0.799 77 E CB 0.834 30.542 29.700 0.015 0.000 1.088 77 E HN 0.328 nan 8.360 nan 0.000 0.397 78 Y N 0.551 121.018 120.300 0.279 0.000 2.468 78 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 78 Y C 0.404 176.432 175.900 0.213 0.000 1.021 78 Y CA -0.594 57.649 58.100 0.238 0.000 1.079 78 Y CB 2.135 40.755 38.460 0.266 0.000 1.226 78 Y HN 0.565 nan 8.280 nan 0.000 0.460 79 A N 0.676 123.661 122.820 0.274 0.000 2.557 79 A HA 0.720 5.040 4.320 0.000 0.000 0.292 79 A C -1.883 175.758 177.584 0.095 0.000 1.139 79 A CA -0.726 51.416 52.037 0.176 0.000 0.665 79 A CB 1.107 20.179 19.000 0.120 0.000 1.285 79 A HN 0.805 nan 8.150 nan 0.000 0.433 80 c N 0.487 119.127 118.600 0.066 0.000 2.498 80 c HA 0.876 5.446 4.570 0.000 0.000 0.316 80 c C -0.415 173.671 174.090 -0.007 0.000 1.209 80 c CA -0.485 55.852 56.329 0.013 0.000 1.518 80 c CB 1.020 43.543 42.510 0.022 0.000 2.147 80 c HN 0.891 nan 8.230 nan 0.000 0.483 81 R N 4.629 125.101 120.500 -0.048 0.000 2.534 81 R HA 0.797 5.137 4.340 0.000 0.000 0.301 81 R C -2.034 174.207 176.300 -0.099 0.000 0.961 81 R CA -0.293 55.775 56.100 -0.052 0.000 0.871 81 R CB 1.809 32.082 30.300 -0.046 0.000 1.170 81 R HN 0.641 nan 8.270 nan 0.000 0.446 82 V N 3.972 123.832 119.914 -0.090 0.000 2.656 82 V HA 0.415 4.535 4.120 0.000 0.000 0.307 82 V C -0.655 175.379 176.094 -0.098 0.000 1.051 82 V CA -0.923 61.299 62.300 -0.130 0.000 0.893 82 V CB 2.157 33.897 31.823 -0.138 0.000 0.999 82 V HN 0.732 nan 8.190 nan 0.000 0.426 83 N N 2.292 120.928 118.700 -0.108 0.000 2.272 83 N HA 0.592 5.332 4.740 0.000 0.000 0.305 83 N C -1.335 174.186 175.510 0.019 0.000 1.103 83 N CA -0.407 52.614 53.050 -0.050 0.000 0.791 83 N CB 1.698 40.152 38.487 -0.055 0.000 1.356 83 N HN 0.904 nan 8.380 nan 0.000 0.486 84 H N 1.396 120.407 119.070 -0.098 0.000 3.081 84 H HA 0.061 4.617 4.556 0.000 0.000 0.322 84 H C 0.280 175.586 175.328 -0.037 0.000 1.266 84 H CA -0.415 55.580 56.048 -0.088 0.000 1.279 84 H CB 1.243 30.928 29.762 -0.127 0.000 1.954 84 H HN 0.285 nan 8.280 nan 0.000 0.530 85 V N 3.526 123.196 119.914 -0.407 0.000 2.277 85 V HA -0.313 3.807 4.120 0.000 0.000 0.253 85 V C 2.200 178.292 176.094 -0.004 0.000 1.067 85 V CA 3.674 65.856 62.300 -0.198 0.000 1.047 85 V CB -0.755 30.924 31.823 -0.240 0.000 0.649 85 V HN 0.939 nan 8.190 nan 0.000 0.447 86 T N -1.592 113.069 114.554 0.177 0.000 3.025 86 T HA -0.002 4.348 4.350 0.000 0.000 0.270 86 T C 0.661 175.441 174.700 0.133 0.000 1.126 86 T CA 0.768 62.993 62.100 0.209 0.000 1.105 86 T CB -0.679 68.381 68.868 0.321 0.000 0.884 86 T HN 0.447 nan 8.240 nan 0.000 0.522 87 L N 2.657 123.949 121.223 0.115 0.000 2.262 87 L HA 0.348 4.688 4.340 0.000 0.000 0.288 87 L C 1.778 178.667 176.870 0.031 0.000 1.035 87 L CA -0.626 54.252 54.840 0.062 0.000 0.820 87 L CB 1.375 43.465 42.059 0.052 0.000 1.204 87 L HN 0.216 nan 8.230 nan 0.000 0.424 88 S N 2.814 118.530 115.700 0.026 0.000 2.378 88 S HA -0.247 4.223 4.470 0.000 0.000 0.229 88 S C 0.579 175.183 174.600 0.007 0.000 1.052 88 S CA 1.273 59.482 58.200 0.015 0.000 1.084 88 S CB -0.374 62.834 63.200 0.015 0.000 0.950 88 S HN 0.774 nan 8.310 nan 0.000 0.440 89 Q N 0.074 119.878 119.800 0.007 0.000 2.501 89 Q HA 0.655 4.995 4.340 0.000 0.000 0.288 89 Q C -3.324 172.675 176.000 -0.003 0.000 1.051 89 Q CA -2.881 52.922 55.803 -0.000 0.000 0.788 89 Q CB 1.058 29.795 28.738 -0.000 0.000 1.469 89 Q HN 0.050 nan 8.270 nan 0.000 0.416 90 P HA -0.042 nan 4.420 nan 0.000 0.266 90 P C -1.136 176.158 177.300 -0.011 0.000 1.193 90 P CA 0.140 63.230 63.100 -0.018 0.000 0.770 90 P CB 0.549 32.232 31.700 -0.028 0.000 0.836 91 K N 2.613 123.005 120.400 -0.014 0.000 2.159 91 K HA 0.518 4.838 4.320 0.000 0.000 0.266 91 K C -0.741 175.857 176.600 -0.003 0.000 0.975 91 K CA -0.522 55.763 56.287 -0.004 0.000 0.865 91 K CB 0.489 32.988 32.500 -0.002 0.000 1.087 91 K HN 0.352 nan 8.250 nan 0.000 0.446 92 I N 5.583 126.159 120.570 0.010 0.000 2.439 92 I HA 0.257 4.427 4.170 0.000 0.000 0.285 92 I C -0.894 175.247 176.117 0.040 0.000 1.021 92 I CA -1.311 60.001 61.300 0.020 0.000 1.091 92 I CB 1.776 39.787 38.000 0.019 0.000 1.242 92 I HN 0.418 nan 8.210 nan 0.000 0.439 93 V N 4.674 124.623 119.914 0.057 0.000 2.444 93 V HA 0.503 4.623 4.120 0.000 0.000 0.294 93 V C -0.300 175.867 176.094 0.123 0.000 1.022 93 V CA -0.646 61.705 62.300 0.085 0.000 0.850 93 V CB 1.586 33.464 31.823 0.092 0.000 0.992 93 V HN 0.681 nan 8.190 nan 0.000 0.426 94 K N 4.907 125.384 120.400 0.129 0.000 2.326 94 K HA 0.245 4.565 4.320 0.000 0.000 0.275 94 K C -0.518 176.235 176.600 0.255 0.000 1.018 94 K CA -0.215 56.177 56.287 0.176 0.000 0.962 94 K CB 0.895 33.468 32.500 0.121 0.000 0.953 94 K HN 0.840 nan 8.250 nan 0.000 0.475 95 W N 3.431 124.807 121.300 0.126 0.000 2.190 95 W HA 0.057 4.717 4.660 0.000 0.000 0.330 95 W C -0.473 176.130 176.519 0.141 0.000 1.299 95 W CA -0.055 57.371 57.345 0.136 0.000 1.215 95 W CB 0.551 30.103 29.460 0.152 0.000 1.147 95 W HN 0.481 nan 8.180 nan 0.000 0.563 96 D N 5.300 125.391 120.400 -0.515 0.000 2.375 96 D HA 0.137 4.777 4.640 0.000 0.000 0.259 96 D C 1.275 177.082 176.300 -0.822 0.000 1.235 96 D CA -0.532 53.136 54.000 -0.554 0.000 0.924 96 D CB 0.712 41.401 40.800 -0.185 0.000 1.143 96 D HN 0.624 nan 8.370 nan 0.000 0.529 97 R N 1.519 121.216 120.500 -1.338 0.000 2.316 97 R HA -0.184 4.156 4.340 0.000 0.000 0.257 97 R C 0.074 176.284 176.300 -0.151 0.000 1.198 97 R CA 1.146 56.828 56.100 -0.696 0.000 1.026 97 R CB -0.248 29.751 30.300 -0.501 0.000 0.872 97 R HN 0.179 nan 8.270 nan 0.000 0.482 98 D N 0.073 120.370 120.400 -0.172 0.000 2.325 98 D HA 0.204 4.844 4.640 0.000 0.000 0.234 98 D C 0.231 176.525 176.300 -0.010 0.000 1.122 98 D CA 0.610 54.575 54.000 -0.058 0.000 0.850 98 D CB 0.227 40.989 40.800 -0.063 0.000 0.921 98 D HN 0.294 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.619 119.600 0.032 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.347 55.300 0.079 0.000 0.988 99 M CB 0.000 32.634 32.600 0.057 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411