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 1onq_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 0.000 176.074 176.117 -0.072 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 2 Q N 1.577 121.393 119.800 0.026 0.000 2.337 2 Q HA 0.730 5.071 4.340 0.001 0.000 0.270 2 Q C -1.315 174.779 176.000 0.156 0.000 1.043 2 Q CA -0.903 54.977 55.803 0.128 0.000 0.794 2 Q CB 2.975 31.795 28.738 0.137 0.000 1.281 2 Q HN 0.550 nan 8.270 nan 0.000 0.446 3 R N 0.873 121.516 120.500 0.237 0.000 2.534 3 R HA 0.421 4.762 4.340 0.001 0.000 0.301 3 R C -0.525 175.884 176.300 0.181 0.000 0.961 3 R CA -0.632 55.581 56.100 0.188 0.000 0.871 3 R CB 2.153 32.562 30.300 0.181 0.000 1.170 3 R HN 0.402 nan 8.270 nan 0.000 0.446 4 T N 3.996 118.622 114.554 0.119 0.000 2.897 4 T HA 0.274 4.625 4.350 0.001 0.000 0.294 4 T C -2.092 172.628 174.700 0.033 0.000 1.004 4 T CA -1.642 60.495 62.100 0.062 0.000 1.106 4 T CB 0.706 69.617 68.868 0.072 0.000 0.949 4 T HN 0.339 nan 8.240 nan 0.000 0.520 5 P HA 0.264 nan 4.420 nan 0.000 0.275 5 P C -0.931 176.386 177.300 0.028 0.000 1.228 5 P CA -0.463 62.641 63.100 0.007 0.000 0.786 5 P CB 0.650 32.226 31.700 -0.208 0.000 0.927 6 K N 2.744 123.187 120.400 0.071 0.000 2.156 6 K HA 0.502 4.823 4.320 0.001 0.000 0.271 6 K C -0.716 175.923 176.600 0.065 0.000 0.995 6 K CA -0.644 55.684 56.287 0.068 0.000 0.890 6 K CB 0.348 32.901 32.500 0.088 0.000 1.073 6 K HN 0.418 nan 8.250 nan 0.000 0.454 7 I N 4.139 124.751 120.570 0.071 0.000 2.439 7 I HA 0.208 4.378 4.170 0.001 0.000 0.285 7 I C -0.854 175.348 176.117 0.141 0.000 1.021 7 I CA -0.595 60.756 61.300 0.084 0.000 1.091 7 I CB 1.961 39.982 38.000 0.035 0.000 1.242 7 I HN 0.506 nan 8.210 nan 0.000 0.439 8 Q N 5.623 125.560 119.800 0.228 0.000 2.310 8 Q HA 0.598 4.939 4.340 0.001 0.000 0.270 8 Q C -1.276 174.975 176.000 0.419 0.000 1.025 8 Q CA -0.771 55.206 55.803 0.290 0.000 0.772 8 Q CB 3.411 32.317 28.738 0.280 0.000 1.253 8 Q HN 0.395 nan 8.270 nan 0.000 0.450 9 V N 3.667 123.802 119.914 0.369 0.000 2.435 9 V HA 0.602 4.723 4.120 0.001 0.000 0.290 9 V C -0.997 175.411 176.094 0.523 0.000 1.030 9 V CA -0.700 61.808 62.300 0.347 0.000 0.881 9 V CB 0.393 32.365 31.823 0.250 0.000 0.983 9 V HN 0.698 nan 8.190 nan 0.000 0.445 10 Y N 1.400 121.802 120.300 0.171 0.000 2.592 10 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 10 Y C -0.230 175.703 175.900 0.055 0.000 1.136 10 Y CA -1.479 56.744 58.100 0.206 0.000 1.042 10 Y CB 0.945 39.488 38.460 0.138 0.000 1.325 10 Y HN 0.591 nan 8.280 nan 0.000 0.457 11 S N 1.129 116.964 115.700 0.226 0.000 2.646 11 S HA 0.477 4.948 4.470 0.001 0.000 0.276 11 S C 0.758 175.431 174.600 0.121 0.000 1.222 11 S CA -0.565 57.670 58.200 0.059 0.000 1.014 11 S CB 2.088 65.427 63.200 0.231 0.000 0.991 11 S HN 0.923 nan 8.310 nan 0.000 0.533 12 R N 0.677 121.187 120.500 0.016 0.000 2.093 12 R HA 0.119 4.460 4.340 0.001 0.000 0.224 12 R C 0.171 176.324 176.300 -0.244 0.000 1.101 12 R CA 1.401 57.409 56.100 -0.153 0.000 0.979 12 R CB -0.286 29.834 30.300 -0.300 0.000 0.877 12 R HN 0.821 nan 8.270 nan 0.000 0.441 13 H N -0.660 118.507 119.070 0.162 0.000 2.834 13 H HA 0.388 4.945 4.556 0.001 0.000 0.369 13 H C -2.379 173.045 175.328 0.160 0.000 1.174 13 H CA -2.796 53.331 56.048 0.131 0.000 1.165 13 H CB 1.258 31.078 29.762 0.096 0.000 1.820 13 H HN -0.017 nan 8.280 nan 0.000 0.558 14 P HA 0.035 nan 4.420 nan 0.000 0.264 14 P C -0.313 177.124 177.300 0.227 0.000 1.183 14 P CA -0.105 63.129 63.100 0.223 0.000 0.763 14 P CB 0.304 32.093 31.700 0.148 0.000 0.807 15 A N 2.896 125.889 122.820 0.289 0.000 2.498 15 A HA 0.155 4.476 4.320 0.001 0.000 0.239 15 A C 0.351 178.023 177.584 0.146 0.000 1.068 15 A CA 0.335 52.547 52.037 0.291 0.000 0.766 15 A CB -0.337 18.930 19.000 0.444 0.000 1.003 15 A HN 0.652 nan 8.150 nan 0.000 0.497 16 E N 2.013 122.263 120.200 0.083 0.000 2.404 16 E HA 0.109 4.460 4.350 0.001 0.000 0.298 16 E C -1.263 175.339 176.600 0.004 0.000 0.908 16 E CA -0.692 55.729 56.400 0.036 0.000 0.808 16 E CB 0.587 30.295 29.700 0.013 0.000 1.380 16 E HN 0.789 nan 8.360 nan 0.000 0.392 17 N N 1.669 120.383 118.700 0.023 0.000 2.412 17 N HA 0.090 4.831 4.740 0.001 0.000 0.258 17 N C 0.970 176.471 175.510 -0.015 0.000 1.236 17 N CA 1.720 54.779 53.050 0.014 0.000 0.882 17 N CB 1.076 39.584 38.487 0.035 0.000 1.066 17 N HN 0.887 nan 8.380 nan 0.000 0.465 18 G N 0.679 109.458 108.800 -0.035 0.000 2.162 18 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 18 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 18 G C 0.147 175.007 174.900 -0.068 0.000 0.976 18 G CA 0.878 45.953 45.100 -0.043 0.000 0.655 18 G HN 0.734 nan 8.290 nan 0.000 0.533 19 K N 0.293 120.635 120.400 -0.098 0.000 2.259 19 K HA 0.685 5.005 4.320 0.001 0.000 0.252 19 K C 0.330 176.820 176.600 -0.183 0.000 0.936 19 K CA -0.069 56.153 56.287 -0.110 0.000 0.810 19 K CB 1.627 34.080 32.500 -0.079 0.000 1.143 19 K HN 0.215 nan 8.250 nan 0.000 0.427 20 S N 2.619 118.221 115.700 -0.164 0.000 2.564 20 S HA 0.230 4.701 4.470 0.001 0.000 0.278 20 S C -0.496 173.983 174.600 -0.203 0.000 1.333 20 S CA -0.287 57.780 58.200 -0.222 0.000 1.048 20 S CB 0.146 63.247 63.200 -0.165 0.000 0.900 20 S HN 0.761 nan 8.310 nan 0.000 0.505 21 N N 1.563 120.063 118.700 -0.333 0.000 3.243 21 N HA 0.504 5.245 4.740 0.001 0.000 0.280 21 N C -2.137 173.243 175.510 -0.217 0.000 1.545 21 N CA -0.563 52.399 53.050 -0.147 0.000 0.854 21 N CB 0.902 39.217 38.487 -0.287 0.000 1.612 21 N HN 0.537 nan 8.380 nan 0.000 0.577 22 F N 0.916 120.968 119.950 0.171 0.000 2.539 22 F HA 0.481 5.008 4.527 0.001 0.000 0.318 22 F C -0.159 175.600 175.800 -0.070 0.000 1.135 22 F CA -0.733 57.333 58.000 0.109 0.000 0.915 22 F CB 1.625 40.606 39.000 -0.032 0.000 1.176 22 F HN 0.222 nan 8.300 nan 0.000 0.440 23 L N 5.019 126.068 121.223 -0.289 0.000 2.334 23 L HA 0.540 4.881 4.340 0.001 0.000 0.277 23 L C -0.778 175.874 176.870 -0.364 0.000 1.075 23 L CA -0.178 54.193 54.840 -0.781 0.000 0.804 23 L CB 0.676 41.904 42.059 -1.385 0.000 1.174 23 L HN 0.523 nan 8.230 nan 0.000 0.438 24 N N 3.252 121.663 118.700 -0.481 0.000 2.265 24 N HA 0.453 5.194 4.740 0.001 0.000 0.300 24 N C -1.731 173.582 175.510 -0.328 0.000 1.148 24 N CA -0.406 52.374 53.050 -0.450 0.000 0.772 24 N CB 2.073 39.958 38.487 -1.003 0.000 1.434 24 N HN 0.580 nan 8.380 nan 0.000 0.481 25 c N 2.582 121.167 118.600 -0.026 0.000 2.571 25 c HA 0.360 4.931 4.570 0.001 0.000 0.343 25 c C -1.217 173.080 174.090 0.345 0.000 1.082 25 c CA -0.686 55.727 56.329 0.141 0.000 1.339 25 c CB -1.014 41.538 42.510 0.071 0.000 1.893 25 c HN 0.728 nan 8.230 nan 0.000 0.445 26 Y N 5.581 126.069 120.300 0.313 0.000 2.367 26 Y HA 0.645 5.195 4.550 0.000 0.000 0.342 26 Y C -0.420 175.649 175.900 0.282 0.000 0.979 26 Y CA -0.308 58.000 58.100 0.347 0.000 1.161 26 Y CB 1.093 39.786 38.460 0.389 0.000 1.155 26 Y HN 0.504 nan 8.280 nan 0.000 0.503 27 V N 6.602 126.500 119.914 -0.026 0.000 2.384 27 V HA 0.613 4.734 4.120 0.001 0.000 0.287 27 V C -0.574 175.545 176.094 0.042 0.000 1.020 27 V CA -0.365 61.933 62.300 -0.004 0.000 0.850 27 V CB 1.041 32.853 31.823 -0.018 0.000 0.987 27 V HN 0.844 nan 8.190 nan 0.000 0.436 28 S N 2.268 118.016 115.700 0.080 0.000 2.651 28 S HA 0.811 5.282 4.470 0.001 0.000 0.279 28 S C 0.555 175.289 174.600 0.224 0.000 1.148 28 S CA -0.080 58.185 58.200 0.109 0.000 0.837 28 S CB 1.796 64.880 63.200 -0.194 0.000 1.138 28 S HN 2.157 nan 8.310 nan 0.000 0.478 29 G N 0.412 109.281 108.800 0.115 0.000 2.179 29 G HA2 -0.201 3.760 3.960 0.001 0.000 0.257 29 G HA3 -0.201 3.760 3.960 0.001 0.000 0.257 29 G C -0.232 174.747 174.900 0.132 0.000 1.010 29 G CA 0.677 45.832 45.100 0.091 0.000 0.736 29 G HN 1.602 nan 8.290 nan 0.000 0.513 30 F N -0.890 119.106 119.950 0.077 0.000 2.440 30 F HA 0.904 5.432 4.527 0.002 0.000 0.328 30 F C 0.077 176.026 175.800 0.248 0.000 1.070 30 F CA -2.066 55.952 58.000 0.030 0.000 1.011 30 F CB 1.455 40.319 39.000 -0.226 0.000 1.226 30 F HN 0.168 nan 8.300 nan 0.000 0.491 31 H N 1.610 120.916 119.070 0.393 0.000 3.087 31 H HA 0.368 4.925 4.556 0.001 0.000 0.348 31 H C -3.031 172.598 175.328 0.501 0.000 1.092 31 H CA -1.816 54.493 56.048 0.436 0.000 1.285 31 H CB 2.954 32.839 29.762 0.205 0.000 1.875 31 H HN 0.475 nan 8.280 nan 0.000 0.512 32 P HA 0.105 nan 4.420 nan 0.000 0.289 32 P C 0.698 178.250 177.300 0.419 0.000 1.299 32 P CA -0.155 63.288 63.100 0.572 0.000 0.766 32 P CB 0.890 32.808 31.700 0.364 0.000 1.226 33 S N -2.226 113.460 115.700 -0.024 0.000 2.406 33 S HA -0.100 4.371 4.470 0.001 0.000 0.228 33 S C 0.671 175.308 174.600 0.062 0.000 1.020 33 S CA 0.517 58.533 58.200 -0.307 0.000 0.965 33 S CB -1.248 61.269 63.200 -1.138 0.000 0.798 33 S HN 0.499 nan 8.310 nan 0.000 0.488 34 D N 1.060 121.476 120.400 0.027 0.000 2.502 34 D HA 0.362 5.003 4.640 0.001 0.000 0.249 34 D C -0.650 175.672 176.300 0.037 0.000 1.188 34 D CA 0.526 54.531 54.000 0.007 0.000 0.890 34 D CB 0.036 40.816 40.800 -0.032 0.000 1.140 34 D HN 0.434 nan 8.370 nan 0.000 0.505 35 I N 2.440 123.016 120.570 0.010 0.000 2.743 35 I HA 0.187 4.358 4.170 0.001 0.000 0.292 35 I C -1.524 174.543 176.117 -0.084 0.000 1.343 35 I CA -0.656 60.622 61.300 -0.037 0.000 1.038 35 I CB 1.796 39.682 38.000 -0.189 0.000 1.311 35 I HN 0.306 nan 8.210 nan 0.000 0.426 36 E N 6.661 126.794 120.200 -0.112 0.000 2.113 36 E HA 0.572 4.923 4.350 0.001 0.000 0.273 36 E C -1.789 174.676 176.600 -0.225 0.000 0.924 36 E CA -0.594 55.726 56.400 -0.133 0.000 0.764 36 E CB 1.584 31.226 29.700 -0.096 0.000 1.104 36 E HN 0.410 nan 8.360 nan 0.000 0.406 37 V N 4.679 124.389 119.914 -0.342 0.000 2.487 37 V HA 0.377 4.498 4.120 0.001 0.000 0.298 37 V C -0.586 175.234 176.094 -0.457 0.000 1.028 37 V CA -0.913 61.046 62.300 -0.568 0.000 0.860 37 V CB 1.833 32.889 31.823 -1.278 0.000 0.991 37 V HN 0.667 nan 8.190 nan 0.000 0.427 38 D N 3.672 123.891 120.400 -0.302 0.000 2.575 38 D HA 0.608 5.249 4.640 0.001 0.000 0.236 38 D C -0.677 175.540 176.300 -0.138 0.000 1.075 38 D CA -0.331 53.564 54.000 -0.176 0.000 0.860 38 D CB 2.762 43.496 40.800 -0.109 0.000 1.475 38 D HN 0.318 nan 8.370 nan 0.000 0.474 39 L N 1.761 122.938 121.223 -0.076 0.000 2.282 39 L HA 0.460 4.801 4.340 0.001 0.000 0.288 39 L C -0.181 176.687 176.870 -0.003 0.000 1.033 39 L CA -0.672 54.147 54.840 -0.035 0.000 0.807 39 L CB 0.879 42.925 42.059 -0.023 0.000 1.209 39 L HN 0.115 nan 8.230 nan 0.000 0.423 40 L N 3.562 124.792 121.223 0.012 0.000 2.331 40 L HA 0.561 4.902 4.340 0.001 0.000 0.275 40 L C -0.218 176.645 176.870 -0.013 0.000 1.022 40 L CA -0.733 54.106 54.840 -0.002 0.000 0.812 40 L CB 1.785 43.834 42.059 -0.017 0.000 1.257 40 L HN 0.527 nan 8.230 nan 0.000 0.435 41 K N 2.727 123.071 120.400 -0.093 0.000 2.616 41 K HA 0.267 4.588 4.320 0.001 0.000 0.241 41 K C -0.634 175.837 176.600 -0.215 0.000 0.961 41 K CA -0.453 55.655 56.287 -0.298 0.000 0.942 41 K CB 0.524 32.898 32.500 -0.209 0.000 1.153 41 K HN 0.644 nan 8.250 nan 0.000 0.452 42 N N 3.251 121.818 118.700 -0.222 0.000 2.740 42 N HA -0.193 4.548 4.740 0.001 0.000 0.248 42 N C 0.456 175.922 175.510 -0.074 0.000 1.062 42 N CA 1.495 54.472 53.050 -0.122 0.000 0.704 42 N CB -1.348 37.074 38.487 -0.108 0.000 0.968 42 N HN 1.121 nan 8.380 nan 0.000 0.547 43 G N -1.193 107.570 108.800 -0.062 0.000 2.155 43 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 43 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 43 G C -0.325 174.553 174.900 -0.037 0.000 0.983 43 G CA 0.701 45.778 45.100 -0.039 0.000 0.676 43 G HN 0.472 nan 8.290 nan 0.000 0.528 44 E N 0.445 120.619 120.200 -0.044 0.000 2.176 44 E HA 0.335 4.685 4.350 0.001 0.000 0.267 44 E C 0.830 177.414 176.600 -0.027 0.000 0.893 44 E CA -0.839 55.542 56.400 -0.033 0.000 0.761 44 E CB 1.160 30.841 29.700 -0.031 0.000 1.133 44 E HN 0.733 nan 8.360 nan 0.000 0.409 45 R N 2.206 122.692 120.500 -0.023 0.000 2.640 45 R HA 0.204 4.545 4.340 0.001 0.000 0.270 45 R C 0.052 176.349 176.300 -0.005 0.000 1.024 45 R CA -0.027 56.062 56.100 -0.019 0.000 1.085 45 R CB 0.091 30.375 30.300 -0.026 0.000 0.963 45 R HN 0.363 nan 8.270 nan 0.000 0.426 46 I N 2.590 123.164 120.570 0.007 0.000 2.395 46 I HA 0.002 4.173 4.170 0.001 0.000 0.289 46 I C 1.308 177.432 176.117 0.012 0.000 1.023 46 I CA -0.191 61.124 61.300 0.024 0.000 1.350 46 I CB 1.507 39.537 38.000 0.050 0.000 1.409 46 I HN 0.756 nan 8.210 nan 0.000 0.507 47 E N 4.222 124.430 120.200 0.013 0.000 2.076 47 E HA -0.011 4.339 4.350 0.001 0.000 0.190 47 E C 0.279 176.883 176.600 0.007 0.000 0.979 47 E CA 1.029 57.433 56.400 0.007 0.000 0.807 47 E CB 0.219 29.923 29.700 0.007 0.000 0.761 47 E HN 0.372 nan 8.360 nan 0.000 0.454 48 K N 1.621 122.026 120.400 0.008 0.000 2.356 48 K HA 0.316 4.637 4.320 0.001 0.000 0.243 48 K C -0.897 175.696 176.600 -0.012 0.000 1.072 48 K CA -0.309 55.979 56.287 0.002 0.000 1.014 48 K CB 1.221 33.726 32.500 0.008 0.000 1.523 48 K HN -0.144 nan 8.250 nan 0.000 0.455 49 V N 2.077 121.980 119.914 -0.020 0.000 2.487 49 V HA 0.227 4.347 4.120 0.001 0.000 0.298 49 V C 0.037 176.076 176.094 -0.093 0.000 1.028 49 V CA -0.892 61.380 62.300 -0.046 0.000 0.860 49 V CB 2.138 33.972 31.823 0.019 0.000 0.991 49 V HN 0.511 nan 8.190 nan 0.000 0.427 50 E N 3.931 123.941 120.200 -0.316 0.000 2.280 50 E HA 0.593 4.944 4.350 0.001 0.000 0.264 50 E C -0.653 175.727 176.600 -0.368 0.000 1.064 50 E CA -0.252 55.891 56.400 -0.427 0.000 0.900 50 E CB 0.868 30.032 29.700 -0.894 0.000 1.123 50 E HN 0.874 nan 8.360 nan 0.000 0.418 51 H N -1.081 117.732 119.070 -0.428 0.000 3.042 51 H HA 0.428 4.985 4.556 0.002 0.000 0.346 51 H C -1.073 174.145 175.328 -0.184 0.000 1.294 51 H CA -0.704 55.083 56.048 -0.435 0.000 1.141 51 H CB 0.165 29.293 29.762 -1.057 0.000 1.872 51 H HN 0.445 nan 8.280 nan 0.000 0.541 52 S N 0.813 116.431 115.700 -0.137 0.000 2.614 52 S HA 0.136 4.607 4.470 0.001 0.000 0.265 52 S C -0.270 174.199 174.600 -0.219 0.000 1.303 52 S CA -0.642 57.499 58.200 -0.099 0.000 1.000 52 S CB 0.538 63.773 63.200 0.058 0.000 0.935 52 S HN 0.550 nan 8.310 nan 0.000 0.551 53 D N 0.865 121.169 120.400 -0.160 0.000 2.443 53 D HA 0.185 4.826 4.640 0.001 0.000 0.239 53 D C 0.072 176.314 176.300 -0.097 0.000 1.136 53 D CA -0.183 53.734 54.000 -0.138 0.000 0.879 53 D CB 0.136 40.880 40.800 -0.095 0.000 1.195 53 D HN 0.506 nan 8.370 nan 0.000 0.443 54 L N 2.070 123.255 121.223 -0.064 0.000 2.540 54 L HA 0.176 4.517 4.340 0.001 0.000 0.276 54 L C 0.144 176.960 176.870 -0.090 0.000 1.212 54 L CA 0.964 55.776 54.840 -0.047 0.000 0.893 54 L CB 0.329 42.374 42.059 -0.023 0.000 1.138 54 L HN 0.259 nan 8.230 nan 0.000 0.491 55 S N 3.713 119.268 115.700 -0.242 0.000 2.732 55 S HA 0.874 5.345 4.470 0.001 0.000 0.293 55 S C -1.131 173.308 174.600 -0.268 0.000 1.159 55 S CA -0.476 57.501 58.200 -0.372 0.000 0.847 55 S CB 0.945 63.771 63.200 -0.624 0.000 1.169 55 S HN 0.573 nan 8.310 nan 0.000 0.501 56 F N -0.526 119.312 119.950 -0.186 0.000 2.626 56 F HA 0.828 5.355 4.527 0.001 0.000 0.311 56 F C -0.153 175.684 175.800 0.061 0.000 1.088 56 F CA -0.891 57.035 58.000 -0.123 0.000 0.949 56 F CB 0.892 39.661 39.000 -0.386 0.000 1.322 56 F HN 0.399 nan 8.300 nan 0.000 0.461 57 S N 0.783 116.659 115.700 0.293 0.000 2.671 57 S HA 0.221 4.691 4.470 0.001 0.000 0.272 57 S C 1.159 175.741 174.600 -0.029 0.000 1.174 57 S CA -0.513 57.759 58.200 0.119 0.000 1.004 57 S CB 1.143 64.382 63.200 0.067 0.000 1.077 57 S HN 0.853 nan 8.310 nan 0.000 0.553 58 K N 1.135 121.454 120.400 -0.135 0.000 2.063 58 K HA -0.180 4.141 4.320 0.001 0.000 0.208 58 K C 0.969 177.304 176.600 -0.441 0.000 1.048 58 K CA 1.890 58.009 56.287 -0.281 0.000 0.928 58 K CB -0.341 32.053 32.500 -0.178 0.000 0.713 58 K HN 0.690 nan 8.250 nan 0.000 0.442 59 D N -1.334 118.926 120.400 -0.234 0.000 2.324 59 D HA -0.138 4.502 4.640 0.001 0.000 0.235 59 D C -0.279 176.017 176.300 -0.005 0.000 1.095 59 D CA 0.195 54.114 54.000 -0.134 0.000 0.871 59 D CB -0.609 40.185 40.800 -0.010 0.000 0.906 59 D HN 0.535 nan 8.370 nan 0.000 0.522 60 W N 0.069 121.348 121.300 -0.036 0.000 2.062 60 W HA -0.291 4.369 4.660 0.001 0.000 0.257 60 W C 0.503 176.793 176.519 -0.383 0.000 1.024 60 W CA 0.540 57.738 57.345 -0.244 0.000 0.471 60 W CB -2.568 26.724 29.460 -0.281 0.000 2.039 60 W HN 0.221 nan 8.180 nan 0.000 1.321 61 S N 0.867 116.541 115.700 -0.042 0.000 2.564 61 S HA 0.518 4.988 4.470 0.001 0.000 0.278 61 S C -0.109 174.326 174.600 -0.276 0.000 1.333 61 S CA -0.533 57.579 58.200 -0.148 0.000 1.048 61 S CB 0.724 63.920 63.200 -0.006 0.000 0.900 61 S HN 0.067 nan 8.310 nan 0.000 0.505 62 F N 2.008 121.716 119.950 -0.405 0.000 2.370 62 F HA 0.593 5.121 4.527 0.001 0.000 0.319 62 F C 0.287 175.737 175.800 -0.583 0.000 1.129 62 F CA -0.540 57.103 58.000 -0.595 0.000 1.109 62 F CB 0.769 39.156 39.000 -1.022 0.000 1.262 62 F HN 0.787 nan 8.300 nan 0.000 0.534 63 Y N -0.643 119.612 120.300 -0.075 0.000 2.581 63 Y HA 0.799 5.350 4.550 0.001 0.000 0.337 63 Y C -2.209 173.815 175.900 0.208 0.000 1.108 63 Y CA -1.836 56.295 58.100 0.051 0.000 1.033 63 Y CB 1.092 39.520 38.460 -0.052 0.000 1.318 63 Y HN 0.488 nan 8.280 nan 0.000 0.459 64 L N 3.490 124.946 121.223 0.389 0.000 2.472 64 L HA 0.528 4.869 4.340 0.001 0.000 0.260 64 L C -1.712 175.417 176.870 0.431 0.000 0.963 64 L CA -1.057 53.997 54.840 0.357 0.000 0.829 64 L CB 2.548 44.858 42.059 0.418 0.000 1.348 64 L HN 0.762 nan 8.230 nan 0.000 0.408 65 L N 2.346 123.811 121.223 0.404 0.000 2.296 65 L HA 0.548 4.889 4.340 0.001 0.000 0.286 65 L C -1.542 175.510 176.870 0.303 0.000 1.023 65 L CA 0.052 55.168 54.840 0.459 0.000 0.812 65 L CB 0.967 43.280 42.059 0.424 0.000 1.223 65 L HN 0.296 nan 8.230 nan 0.000 0.421 66 Y N 5.752 126.212 120.300 0.266 0.000 2.341 66 Y HA 0.603 5.154 4.550 0.003 0.000 0.338 66 Y C -0.594 175.406 175.900 0.167 0.000 0.965 66 Y CA -0.260 57.937 58.100 0.162 0.000 1.108 66 Y CB 1.471 39.962 38.460 0.052 0.000 1.180 66 Y HN 0.635 nan 8.280 nan 0.000 0.458 67 Y N -0.374 120.004 120.300 0.131 0.000 2.677 67 Y HA 0.888 5.439 4.550 0.001 0.000 0.334 67 Y C -0.887 175.070 175.900 0.094 0.000 1.154 67 Y CA -1.330 56.807 58.100 0.061 0.000 1.070 67 Y CB 2.042 40.523 38.460 0.035 0.000 1.294 67 Y HN 0.511 nan 8.280 nan 0.000 0.475 68 T N 0.042 114.754 114.554 0.264 0.000 2.907 68 T HA 0.234 4.585 4.350 0.001 0.000 0.344 68 T C -1.905 172.881 174.700 0.143 0.000 1.675 68 T CA -0.807 61.398 62.100 0.175 0.000 1.076 68 T CB 1.261 70.143 68.868 0.024 0.000 1.483 68 T HN 0.826 nan 8.240 nan 0.000 0.487 69 E N 1.824 122.005 120.200 -0.032 0.000 2.392 69 E HA 0.522 4.872 4.350 0.001 0.000 0.264 69 E C -0.651 175.907 176.600 -0.070 0.000 1.024 69 E CA -0.110 56.068 56.400 -0.372 0.000 0.903 69 E CB 0.496 29.953 29.700 -0.405 0.000 0.963 69 E HN 0.428 nan 8.360 nan 0.000 0.432 70 F N -1.291 118.411 119.950 -0.413 0.000 2.668 70 F HA 0.468 4.995 4.527 0.001 0.000 0.309 70 F C -1.253 174.354 175.800 -0.322 0.000 1.117 70 F CA -1.153 56.635 58.000 -0.354 0.000 0.951 70 F CB 1.293 39.941 39.000 -0.587 0.000 1.323 70 F HN 0.078 nan 8.300 nan 0.000 0.451 71 T N 3.836 118.093 114.554 -0.495 0.000 2.864 71 T HA 0.498 4.849 4.350 0.001 0.000 0.310 71 T C -2.808 171.662 174.700 -0.384 0.000 1.040 71 T CA -1.147 60.661 62.100 -0.486 0.000 0.977 71 T CB 1.212 69.962 68.868 -0.198 0.000 0.976 71 T HN 0.378 nan 8.240 nan 0.000 0.459 72 P HA 0.372 nan 4.420 nan 0.000 0.269 72 P C -0.422 176.931 177.300 0.088 0.000 1.215 72 P CA -0.132 62.926 63.100 -0.069 0.000 0.780 72 P CB 0.560 32.275 31.700 0.024 0.000 0.898 73 T N 0.221 114.907 114.554 0.220 0.000 2.868 73 T HA 0.154 4.505 4.350 0.001 0.000 0.306 73 T C 0.839 175.633 174.700 0.157 0.000 1.224 73 T CA -0.537 61.651 62.100 0.147 0.000 1.012 73 T CB 1.638 70.582 68.868 0.126 0.000 1.221 73 T HN 0.289 nan 8.240 nan 0.000 0.499 74 E N 0.914 121.174 120.200 0.100 0.000 2.070 74 E HA -0.221 4.130 4.350 0.001 0.000 0.197 74 E C 2.027 178.677 176.600 0.083 0.000 1.004 74 E CA 1.499 57.947 56.400 0.081 0.000 0.805 74 E CB 0.045 29.775 29.700 0.050 0.000 0.744 74 E HN 0.595 nan 8.360 nan 0.000 0.451 75 K N 0.592 121.036 120.400 0.074 0.000 2.211 75 K HA -0.018 4.303 4.320 0.001 0.000 0.201 75 K C -0.041 176.595 176.600 0.059 0.000 1.052 75 K CA 0.538 56.858 56.287 0.054 0.000 0.973 75 K CB 0.247 32.767 32.500 0.033 0.000 0.766 75 K HN -0.121 nan 8.250 nan 0.000 0.466 76 D N 2.964 123.419 120.400 0.092 0.000 2.371 76 D HA 0.066 4.707 4.640 0.001 0.000 0.256 76 D C -0.882 175.460 176.300 0.070 0.000 1.193 76 D CA 0.469 54.491 54.000 0.038 0.000 0.881 76 D CB 1.249 42.107 40.800 0.095 0.000 1.143 76 D HN 0.235 nan 8.370 nan 0.000 0.473 77 E N 1.827 121.975 120.200 -0.085 0.000 2.134 77 E HA 0.297 4.647 4.350 0.001 0.000 0.278 77 E C -0.794 175.729 176.600 -0.129 0.000 0.959 77 E CA -0.510 55.897 56.400 0.011 0.000 0.783 77 E CB 0.998 30.701 29.700 0.006 0.000 1.095 77 E HN 0.323 nan 8.360 nan 0.000 0.399 78 Y N 1.331 121.766 120.300 0.225 0.000 2.509 78 Y HA 0.773 5.323 4.550 0.000 0.000 0.341 78 Y C 0.325 176.308 175.900 0.140 0.000 1.038 78 Y CA -0.734 57.457 58.100 0.152 0.000 1.089 78 Y CB 2.022 40.543 38.460 0.103 0.000 1.241 78 Y HN 0.599 nan 8.280 nan 0.000 0.468 79 A N 0.333 123.275 122.820 0.203 0.000 2.515 79 A HA 0.731 5.052 4.320 0.001 0.000 0.299 79 A C -1.897 175.721 177.584 0.058 0.000 1.179 79 A CA -0.709 51.406 52.037 0.130 0.000 0.656 79 A CB 1.187 20.235 19.000 0.080 0.000 1.306 79 A HN 0.812 nan 8.150 nan 0.000 0.459 80 c N 0.419 119.037 118.600 0.029 0.000 2.432 80 c HA 0.770 5.341 4.570 0.001 0.000 0.334 80 c C -0.288 173.774 174.090 -0.047 0.000 1.155 80 c CA -0.424 55.889 56.329 -0.026 0.000 1.335 80 c CB 0.111 42.610 42.510 -0.019 0.000 1.964 80 c HN 0.869 nan 8.230 nan 0.000 0.444 81 R N 4.325 124.775 120.500 -0.083 0.000 2.346 81 R HA 0.794 5.135 4.340 0.001 0.000 0.311 81 R C -1.347 174.869 176.300 -0.140 0.000 0.983 81 R CA -0.287 55.760 56.100 -0.087 0.000 0.880 81 R CB 1.299 31.554 30.300 -0.074 0.000 1.100 81 R HN 0.651 nan 8.270 nan 0.000 0.453 82 V N 4.321 124.163 119.914 -0.119 0.000 2.531 82 V HA 0.320 4.440 4.120 0.001 0.000 0.301 82 V C -0.724 175.314 176.094 -0.093 0.000 1.034 82 V CA -1.000 61.210 62.300 -0.150 0.000 0.865 82 V CB 1.740 33.463 31.823 -0.167 0.000 0.995 82 V HN 0.723 nan 8.190 nan 0.000 0.424 83 N N 2.692 121.339 118.700 -0.088 0.000 2.362 83 N HA 0.532 5.272 4.740 0.001 0.000 0.298 83 N C -1.173 174.343 175.510 0.011 0.000 1.048 83 N CA -0.348 52.680 53.050 -0.037 0.000 0.858 83 N CB 1.349 39.808 38.487 -0.046 0.000 1.218 83 N HN 0.898 nan 8.380 nan 0.000 0.488 84 H N 1.922 120.945 119.070 -0.077 0.000 3.046 84 H HA 0.174 4.731 4.556 0.001 0.000 0.361 84 H C 0.138 175.458 175.328 -0.013 0.000 1.235 84 H CA -0.528 55.485 56.048 -0.057 0.000 1.146 84 H CB 1.771 31.491 29.762 -0.069 0.000 1.859 84 H HN 0.281 nan 8.280 nan 0.000 0.548 85 V N 2.951 122.623 119.914 -0.403 0.000 2.469 85 V HA -0.234 3.887 4.120 0.001 0.000 0.251 85 V C 2.202 178.289 176.094 -0.012 0.000 1.064 85 V CA 3.111 65.298 62.300 -0.187 0.000 1.066 85 V CB -0.615 31.077 31.823 -0.217 0.000 0.667 85 V HN 0.932 nan 8.190 nan 0.000 0.461 86 T N -1.752 112.889 114.554 0.146 0.000 3.051 86 T HA 0.055 4.406 4.350 0.001 0.000 0.269 86 T C 0.628 175.401 174.700 0.123 0.000 1.127 86 T CA 0.479 62.692 62.100 0.188 0.000 1.107 86 T CB -0.523 68.525 68.868 0.300 0.000 0.898 86 T HN 0.397 nan 8.240 nan 0.000 0.517 87 L N 1.529 122.816 121.223 0.107 0.000 2.289 87 L HA 0.402 4.742 4.340 0.001 0.000 0.285 87 L C 1.352 178.242 176.870 0.033 0.000 1.049 87 L CA -0.772 54.105 54.840 0.061 0.000 0.804 87 L CB 1.623 43.715 42.059 0.054 0.000 1.195 87 L HN 0.023 nan 8.230 nan 0.000 0.428 88 S N 1.402 117.117 115.700 0.024 0.000 2.368 88 S HA -0.127 4.344 4.470 0.001 0.000 0.225 88 S C 0.432 175.036 174.600 0.007 0.000 1.030 88 S CA 1.053 59.261 58.200 0.014 0.000 0.999 88 S CB -0.130 63.078 63.200 0.013 0.000 0.844 88 S HN 0.780 nan 8.310 nan 0.000 0.459 89 Q N -0.037 119.767 119.800 0.007 0.000 2.495 89 Q HA 0.583 4.924 4.340 0.001 0.000 0.287 89 Q C -3.406 172.593 176.000 -0.002 0.000 1.078 89 Q CA -2.621 53.181 55.803 -0.000 0.000 0.793 89 Q CB 0.644 29.381 28.738 -0.001 0.000 1.459 89 Q HN -0.132 nan 8.270 nan 0.000 0.422 90 P HA -0.015 nan 4.420 nan 0.000 0.265 90 P C -1.320 175.971 177.300 -0.014 0.000 1.187 90 P CA 0.037 63.126 63.100 -0.018 0.000 0.766 90 P CB 0.416 32.099 31.700 -0.027 0.000 0.820 91 K N 3.277 123.666 120.400 -0.019 0.000 2.213 91 K HA 0.493 4.814 4.320 0.001 0.000 0.270 91 K C -1.000 175.589 176.600 -0.018 0.000 1.002 91 K CA -0.468 55.812 56.287 -0.012 0.000 0.868 91 K CB 0.345 32.839 32.500 -0.010 0.000 1.093 91 K HN 0.327 nan 8.250 nan 0.000 0.454 92 I N 4.779 125.346 120.570 -0.005 0.000 2.382 92 I HA 0.237 4.408 4.170 0.001 0.000 0.286 92 I C -0.972 175.157 176.117 0.019 0.000 1.002 92 I CA -1.071 60.229 61.300 0.001 0.000 1.135 92 I CB 1.949 39.950 38.000 0.002 0.000 1.288 92 I HN 0.297 nan 8.210 nan 0.000 0.448 93 V N 7.049 126.982 119.914 0.030 0.000 2.384 93 V HA 0.332 4.453 4.120 0.001 0.000 0.287 93 V C 0.154 176.300 176.094 0.086 0.000 1.020 93 V CA -0.904 61.430 62.300 0.056 0.000 0.850 93 V CB 1.385 33.248 31.823 0.067 0.000 0.987 93 V HN 0.608 nan 8.190 nan 0.000 0.436 94 K N 3.310 123.765 120.400 0.092 0.000 2.144 94 K HA 0.232 4.553 4.320 0.001 0.000 0.270 94 K C -0.639 176.077 176.600 0.195 0.000 1.005 94 K CA -0.543 55.822 56.287 0.130 0.000 0.932 94 K CB 1.492 34.045 32.500 0.088 0.000 1.021 94 K HN 0.665 nan 8.250 nan 0.000 0.462 95 W N 3.583 124.925 121.300 0.071 0.000 2.311 95 W HA 0.083 4.747 4.660 0.007 0.000 0.310 95 W C -0.639 175.941 176.519 0.102 0.000 1.274 95 W CA 0.178 57.569 57.345 0.078 0.000 1.215 95 W CB 0.530 30.023 29.460 0.054 0.000 1.227 95 W HN 0.427 nan 8.180 nan 0.000 0.523 96 D N 5.468 125.550 120.400 -0.529 0.000 2.686 96 D HA 0.126 4.767 4.640 0.001 0.000 0.249 96 D C 1.222 177.036 176.300 -0.810 0.000 1.260 96 D CA -0.514 53.130 54.000 -0.592 0.000 0.910 96 D CB 1.368 42.029 40.800 -0.233 0.000 1.323 96 D HN 0.672 nan 8.370 nan 0.000 0.561 97 R N 2.220 122.096 120.500 -1.040 0.000 2.152 97 R HA -0.026 4.315 4.340 0.001 0.000 0.232 97 R C -0.091 176.060 176.300 -0.248 0.000 1.117 97 R CA 0.995 56.729 56.100 -0.610 0.000 0.981 97 R CB 0.177 30.207 30.300 -0.450 0.000 0.870 97 R HN 0.165 nan 8.270 nan 0.000 0.451 98 D N 0.172 120.439 120.400 -0.221 0.000 2.615 98 D HA 0.229 4.869 4.640 0.001 0.000 0.236 98 D C -0.114 176.132 176.300 -0.090 0.000 1.233 98 D CA 0.164 54.097 54.000 -0.113 0.000 0.829 98 D CB 0.574 41.323 40.800 -0.086 0.000 1.024 98 D HN 0.170 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.538 119.600 -0.103 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 99 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411