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 2bf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 2 T N 4.795 119.338 114.554 -0.019 0.000 2.684 2 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 2 T C 1.828 176.516 174.700 -0.020 0.000 1.036 2 T CA 1.793 63.885 62.100 -0.014 0.000 1.148 2 T CB -0.367 68.493 68.868 -0.012 0.000 0.863 2 T HN 0.607 nan 8.240 nan 0.000 0.436 3 L N 0.403 121.607 121.223 -0.032 0.000 2.141 3 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 3 L C 2.888 179.717 176.870 -0.068 0.000 1.094 3 L CA 1.100 55.914 54.840 -0.044 0.000 0.763 3 L CB -0.509 41.520 42.059 -0.050 0.000 0.908 3 L HN 0.257 nan 8.230 nan 0.000 0.437 4 A N -0.632 122.141 122.820 -0.078 0.000 1.970 4 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 4 A C 1.900 179.420 177.584 -0.106 0.000 1.170 4 A CA 1.613 53.578 52.037 -0.121 0.000 0.645 4 A CB -0.406 18.526 19.000 -0.115 0.000 0.816 4 A HN 0.385 nan 8.150 nan 0.000 0.447 5 D N -1.158 119.214 120.400 -0.048 0.000 2.219 5 D HA -0.124 4.515 4.640 -0.000 0.000 0.205 5 D C 2.102 178.442 176.300 0.066 0.000 0.970 5 D CA 0.964 54.969 54.000 0.009 0.000 0.851 5 D CB 0.054 40.885 40.800 0.052 0.000 0.943 5 D HN 0.293 nan 8.370 nan 0.000 0.488 6 Q N -0.175 119.639 119.800 0.024 0.000 2.083 6 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 6 Q C 2.213 178.215 176.000 0.003 0.000 0.969 6 Q CA 1.181 57.007 55.803 0.038 0.000 0.838 6 Q CB -0.397 28.347 28.738 0.010 0.000 0.900 6 Q HN 0.369 nan 8.270 nan 0.000 0.436 7 A N 1.119 123.897 122.820 -0.070 0.000 1.908 7 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 7 A C 2.133 179.635 177.584 -0.138 0.000 1.181 7 A CA 1.389 53.352 52.037 -0.124 0.000 0.627 7 A CB -0.737 18.122 19.000 -0.236 0.000 0.818 7 A HN 0.345 nan 8.150 nan 0.000 0.445 8 L N -0.588 120.520 121.223 -0.192 0.000 2.013 8 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 8 L C 1.908 178.538 176.870 -0.399 0.000 1.073 8 L CA 2.225 56.878 54.840 -0.312 0.000 0.753 8 L CB -0.768 41.028 42.059 -0.437 0.000 0.890 8 L HN 0.553 nan 8.230 nan 0.000 0.432 9 H N -0.990 118.023 119.070 -0.095 0.000 2.526 9 H HA 0.190 4.745 4.556 -0.000 0.000 0.274 9 H C 0.308 175.650 175.328 0.023 0.000 0.999 9 H CA -0.268 55.721 56.048 -0.098 0.000 1.157 9 H CB -0.360 29.360 29.762 -0.071 0.000 1.407 9 H HN 0.350 nan 8.280 nan 0.000 0.568 10 N N 1.523 120.293 118.700 0.117 0.000 2.483 10 N HA -0.069 4.671 4.740 -0.000 0.000 0.264 10 N C 0.801 176.481 175.510 0.284 0.000 1.197 10 N CA 0.166 53.310 53.050 0.156 0.000 0.927 10 N CB 0.439 38.973 38.487 0.079 0.000 1.065 10 N HN 0.332 nan 8.380 nan 0.000 0.461 11 N N 1.948 120.818 118.700 0.283 0.000 2.192 11 N HA -0.142 4.597 4.740 -0.000 0.000 0.188 11 N C -0.480 175.106 175.510 0.128 0.000 1.013 11 N CA 0.869 54.038 53.050 0.198 0.000 0.863 11 N CB 0.035 38.554 38.487 0.053 0.000 0.990 11 N HN 0.512 nan 8.380 nan 0.000 0.430 12 N N 1.042 119.806 118.700 0.107 0.000 2.457 12 N HA 0.187 4.927 4.740 -0.000 0.000 0.250 12 N C -0.691 174.868 175.510 0.081 0.000 0.982 12 N CA -0.242 52.851 53.050 0.072 0.000 0.941 12 N CB 1.799 40.310 38.487 0.040 0.000 1.120 12 N HN -0.066 nan 8.380 nan 0.000 0.505 13 V N -0.794 119.177 119.914 0.095 0.000 2.881 13 V HA 1.076 5.195 4.120 -0.000 0.000 0.316 13 V C 0.566 176.659 176.094 -0.002 0.000 1.070 13 V CA -0.537 61.825 62.300 0.103 0.000 0.976 13 V CB 1.314 33.263 31.823 0.209 0.000 1.038 13 V HN 0.774 nan 8.190 nan 0.000 0.446 14 G N 2.116 110.809 108.800 -0.178 0.000 2.368 14 G HA2 0.340 4.300 3.960 -0.000 0.000 0.302 14 G HA3 0.340 4.300 3.960 -0.000 0.000 0.302 14 G C -3.570 170.792 174.900 -0.897 0.000 1.329 14 G CA -0.238 44.456 45.100 -0.676 0.000 0.935 14 G HN 0.817 nan 8.290 nan 0.000 0.590 15 P HA 0.575 nan 4.420 nan 0.000 0.281 15 P C -0.421 176.793 177.300 -0.145 0.000 1.249 15 P CA -0.348 62.473 63.100 -0.465 0.000 0.810 15 P CB 1.337 32.885 31.700 -0.255 0.000 1.008 16 I N 2.991 123.547 120.570 -0.023 0.000 2.389 16 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 16 I C 0.213 176.368 176.117 0.062 0.000 0.999 16 I CA -0.857 60.453 61.300 0.016 0.000 1.129 16 I CB 1.422 39.384 38.000 -0.063 0.000 1.288 16 I HN 0.086 nan 8.210 nan 0.000 0.444 17 I N 5.905 126.537 120.570 0.103 0.000 2.377 17 I HA 0.377 4.546 4.170 -0.000 0.000 0.293 17 I C 0.595 176.799 176.117 0.146 0.000 0.987 17 I CA -0.734 60.632 61.300 0.110 0.000 1.185 17 I CB 1.497 39.551 38.000 0.089 0.000 1.341 17 I HN 0.531 nan 8.210 nan 0.000 0.455 18 R N 3.326 123.903 120.500 0.127 0.000 2.638 18 R HA 0.180 4.520 4.340 -0.000 0.000 0.268 18 R C 0.250 176.612 176.300 0.103 0.000 1.006 18 R CA -0.256 55.921 56.100 0.129 0.000 1.088 18 R CB 0.237 30.594 30.300 0.094 0.000 0.950 18 R HN 0.744 nan 8.270 nan 0.000 0.419 19 A N 1.588 124.462 122.820 0.090 0.000 2.540 19 A HA 0.452 4.771 4.320 -0.000 0.000 0.239 19 A C 0.825 178.436 177.584 0.045 0.000 1.061 19 A CA 0.903 52.970 52.037 0.050 0.000 0.758 19 A CB 0.141 19.157 19.000 0.027 0.000 0.991 19 A HN 0.905 nan 8.150 nan 0.000 0.502 20 G N 1.001 109.822 108.800 0.036 0.000 2.350 20 G HA2 0.211 4.171 3.960 -0.000 0.000 0.282 20 G HA3 0.211 4.171 3.960 -0.000 0.000 0.282 20 G C -0.296 174.623 174.900 0.033 0.000 1.314 20 G CA 0.060 45.181 45.100 0.035 0.000 0.915 20 G HN 0.423 nan 8.290 nan 0.000 0.499 21 D N -0.330 120.092 120.400 0.036 0.000 2.378 21 D HA 0.012 4.652 4.640 -0.000 0.000 0.222 21 D C 2.166 178.485 176.300 0.032 0.000 0.980 21 D CA 0.394 54.413 54.000 0.031 0.000 0.907 21 D CB 0.392 41.213 40.800 0.035 0.000 0.899 21 D HN 0.124 nan 8.370 nan 0.000 0.527 22 L N -0.184 121.066 121.223 0.044 0.000 2.463 22 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 22 L C 2.066 178.951 176.870 0.026 0.000 1.088 22 L CA 0.561 55.427 54.840 0.044 0.000 0.849 22 L CB -0.023 42.089 42.059 0.089 0.000 1.012 22 L HN -0.187 nan 8.230 nan 0.000 0.468 23 V N -0.130 119.802 119.914 0.029 0.000 2.231 23 V HA -0.356 3.763 4.120 -0.000 0.000 0.248 23 V C 2.407 178.504 176.094 0.005 0.000 1.054 23 V CA 2.225 64.538 62.300 0.023 0.000 1.015 23 V CB -0.539 31.297 31.823 0.022 0.000 0.638 23 V HN 0.464 nan 8.190 nan 0.000 0.444 24 E N -0.364 119.835 120.200 -0.002 0.000 2.031 24 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 24 E C -0.031 176.555 176.600 -0.023 0.000 0.994 24 E CA 1.616 58.009 56.400 -0.010 0.000 0.800 24 E CB -1.102 28.593 29.700 -0.009 0.000 0.752 24 E HN 0.531 nan 8.360 nan 0.000 0.447 25 P HA -0.169 nan 4.420 nan 0.000 0.216 25 P C 1.392 178.652 177.300 -0.068 0.000 1.150 25 P CA 1.082 64.142 63.100 -0.067 0.000 0.843 25 P CB 0.082 31.720 31.700 -0.104 0.000 0.787 26 V N -0.877 119.011 119.914 -0.044 0.000 2.453 26 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 26 V C 2.316 178.404 176.094 -0.010 0.000 1.048 26 V CA 1.300 63.587 62.300 -0.022 0.000 1.049 26 V CB -0.970 30.860 31.823 0.012 0.000 0.672 26 V HN 0.031 nan 8.190 nan 0.000 0.457 27 I N 0.103 120.667 120.570 -0.009 0.000 2.127 27 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 27 I C 2.520 178.631 176.117 -0.010 0.000 1.075 27 I CA 1.885 63.181 61.300 -0.007 0.000 1.334 27 I CB -0.453 37.543 38.000 -0.006 0.000 1.040 27 I HN 0.317 nan 8.210 nan 0.000 0.405 28 E N 0.357 120.546 120.200 -0.017 0.000 2.070 28 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 28 E C 2.160 178.749 176.600 -0.018 0.000 1.004 28 E CA 2.296 58.685 56.400 -0.019 0.000 0.805 28 E CB -0.179 29.504 29.700 -0.028 0.000 0.744 28 E HN 0.440 nan 8.360 nan 0.000 0.451 29 T N 0.324 114.862 114.554 -0.026 0.000 2.788 29 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 29 T C 1.909 176.610 174.700 0.003 0.000 1.044 29 T CA 1.090 63.177 62.100 -0.022 0.000 1.139 29 T CB -0.288 68.554 68.868 -0.044 0.000 0.867 29 T HN 0.286 nan 8.240 nan 0.000 0.454 30 A N 1.496 124.322 122.820 0.011 0.000 1.940 30 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 30 A C 2.216 179.810 177.584 0.018 0.000 1.176 30 A CA 1.696 53.748 52.037 0.024 0.000 0.631 30 A CB -0.481 18.530 19.000 0.019 0.000 0.814 30 A HN 0.563 nan 8.150 nan 0.000 0.446 31 E N -0.509 119.695 120.200 0.007 0.000 2.028 31 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 31 E C 1.955 178.558 176.600 0.005 0.000 0.984 31 E CA 1.073 57.476 56.400 0.006 0.000 0.800 31 E CB -0.228 29.472 29.700 0.000 0.000 0.758 31 E HN 0.681 nan 8.360 nan 0.000 0.448 32 I N 1.733 122.304 120.570 0.001 0.000 2.142 32 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 32 I C 1.501 177.621 176.117 0.004 0.000 1.078 32 I CA 1.155 62.454 61.300 -0.001 0.000 1.343 32 I CB -0.175 37.821 38.000 -0.007 0.000 1.046 32 I HN 0.019 nan 8.210 nan 0.000 0.405 33 D N 0.530 120.935 120.400 0.009 0.000 2.355 33 D HA -0.035 4.605 4.640 -0.000 0.000 0.218 33 D C 0.082 176.395 176.300 0.022 0.000 1.004 33 D CA 0.624 54.633 54.000 0.015 0.000 0.880 33 D CB -0.407 40.404 40.800 0.019 0.000 0.911 33 D HN 0.410 nan 8.370 nan 0.000 0.528 34 N N 1.424 120.139 118.700 0.024 0.000 2.818 34 N HA 0.171 4.911 4.740 -0.000 0.000 0.301 34 N C -2.665 172.856 175.510 0.018 0.000 1.821 34 N CA -1.021 52.045 53.050 0.027 0.000 0.930 34 N CB 1.370 39.880 38.487 0.038 0.000 1.263 34 N HN -0.000 nan 8.380 nan 0.000 0.487 35 P HA 0.116 nan 4.420 nan 0.000 0.267 35 P C 0.990 178.295 177.300 0.008 0.000 1.205 35 P CA 0.707 63.812 63.100 0.009 0.000 0.765 35 P CB 1.031 32.735 31.700 0.006 0.000 0.828 36 G N 1.827 110.631 108.800 0.007 0.000 2.212 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.266 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.266 36 G C 0.235 175.139 174.900 0.007 0.000 0.978 36 G CA 0.626 45.729 45.100 0.005 0.000 0.632 36 G HN 0.736 nan 8.290 nan 0.000 0.537 37 K N 1.199 121.605 120.400 0.010 0.000 2.143 37 K HA 0.534 4.854 4.320 -0.000 0.000 0.272 37 K C 0.407 177.013 176.600 0.010 0.000 1.001 37 K CA -0.554 55.740 56.287 0.012 0.000 0.915 37 K CB 0.693 33.204 32.500 0.019 0.000 1.047 37 K HN 0.238 nan 8.250 nan 0.000 0.458 38 E N 3.793 123.998 120.200 0.007 0.000 2.351 38 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 38 E C -0.804 175.801 176.600 0.008 0.000 1.031 38 E CA -0.025 56.379 56.400 0.006 0.000 0.911 38 E CB 0.388 30.090 29.700 0.002 0.000 0.986 38 E HN 0.453 nan 8.360 nan 0.000 0.446 39 I N 3.527 124.101 120.570 0.007 0.000 2.493 39 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 39 I C -0.233 175.886 176.117 0.004 0.000 0.998 39 I CA -0.536 60.768 61.300 0.007 0.000 1.137 39 I CB 2.281 40.285 38.000 0.007 0.000 1.310 39 I HN 0.434 nan 8.210 nan 0.000 0.445 40 T N 5.039 119.595 114.554 0.003 0.000 2.829 40 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 40 T C -0.653 174.048 174.700 0.001 0.000 0.999 40 T CA -0.497 61.605 62.100 0.002 0.000 0.983 40 T CB 1.869 70.739 68.868 0.005 0.000 0.968 40 T HN 0.181 nan 8.240 nan 0.000 0.446 41 V N 2.717 122.632 119.914 0.002 0.000 2.638 41 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 41 V C -0.422 175.673 176.094 0.002 0.000 1.052 41 V CA -0.787 61.514 62.300 0.002 0.000 0.885 41 V CB 1.947 33.769 31.823 -0.002 0.000 0.999 41 V HN 0.922 nan 8.190 nan 0.000 0.424 42 E N 2.705 122.909 120.200 0.007 0.000 2.265 42 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 42 E C -1.733 174.851 176.600 -0.026 0.000 0.889 42 E CA -0.577 55.822 56.400 -0.002 0.000 0.789 42 E CB 1.676 31.387 29.700 0.018 0.000 1.221 42 E HN 0.684 nan 8.360 nan 0.000 0.414 43 D N 3.851 124.217 120.400 -0.057 0.000 2.359 43 D HA 0.201 4.840 4.640 -0.000 0.000 0.230 43 D C 0.022 176.220 176.300 -0.171 0.000 1.118 43 D CA -0.227 53.713 54.000 -0.101 0.000 0.844 43 D CB 0.718 41.476 40.800 -0.069 0.000 1.059 43 D HN 0.463 nan 8.370 nan 0.000 0.493 44 R N 3.473 123.772 120.500 -0.336 0.000 2.546 44 R HA 0.171 4.511 4.340 -0.000 0.000 0.320 44 R C 0.631 176.714 176.300 -0.362 0.000 1.021 44 R CA -0.548 55.307 56.100 -0.409 0.000 1.088 44 R CB 0.729 30.616 30.300 -0.687 0.000 1.278 44 R HN 0.305 nan 8.270 nan 0.000 0.557 45 R N -0.658 119.695 120.500 -0.245 0.000 1.364 45 R HA -0.271 4.069 4.340 -0.000 0.000 0.054 45 R C 1.631 177.861 176.300 -0.117 0.000 0.950 45 R CA 2.299 58.314 56.100 -0.142 0.000 1.972 45 R CB -2.193 28.046 30.300 -0.101 0.000 0.282 45 R HN 0.348 nan 8.270 nan 0.000 0.723 46 A N 1.265 124.000 122.820 -0.143 0.000 1.972 46 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 46 A C 0.858 178.499 177.584 0.095 0.000 1.169 46 A CA 1.930 53.965 52.037 -0.003 0.000 0.635 46 A CB -0.359 18.703 19.000 0.103 0.000 0.810 46 A HN 0.629 nan 8.150 nan 0.000 0.446 47 Y N -5.605 114.699 120.300 0.007 0.000 2.713 47 Y HA 0.628 5.178 4.550 -0.000 0.000 0.335 47 Y C -1.242 174.660 175.900 0.003 0.000 1.222 47 Y CA -1.838 56.267 58.100 0.009 0.000 1.061 47 Y CB 0.811 39.277 38.460 0.010 0.000 1.314 47 Y HN -0.093 nan 8.280 nan 0.000 0.453 48 V N 2.076 122.110 119.914 0.200 0.000 2.638 48 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 48 V C -0.614 175.585 176.094 0.175 0.000 1.052 48 V CA -0.889 61.474 62.300 0.106 0.000 0.885 48 V CB 1.717 33.561 31.823 0.035 0.000 0.999 48 V HN 0.814 nan 8.190 nan 0.000 0.424 49 R N 3.897 124.492 120.500 0.159 0.000 2.254 49 R HA 0.703 5.043 4.340 -0.000 0.000 0.318 49 R C -1.373 174.944 176.300 0.029 0.000 1.031 49 R CA -0.418 55.740 56.100 0.097 0.000 0.905 49 R CB 0.788 31.154 30.300 0.110 0.000 1.050 49 R HN 0.675 nan 8.270 nan 0.000 0.456 50 I N 3.749 124.310 120.570 -0.015 0.000 2.406 50 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 50 I C -0.491 175.586 176.117 -0.066 0.000 0.999 50 I CA -0.219 61.061 61.300 -0.033 0.000 1.124 50 I CB 2.105 40.084 38.000 -0.035 0.000 1.289 50 I HN 0.726 nan 8.210 nan 0.000 0.441 51 A N 4.490 127.290 122.820 -0.034 0.000 2.556 51 A HA 1.012 5.332 4.320 -0.000 0.000 0.294 51 A C -1.285 176.300 177.584 0.001 0.000 1.091 51 A CA -0.494 51.527 52.037 -0.027 0.000 0.704 51 A CB 1.815 20.808 19.000 -0.011 0.000 1.300 51 A HN 0.844 nan 8.150 nan 0.000 0.406 52 A N 0.239 123.071 122.820 0.020 0.000 2.569 52 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 52 A C -0.712 176.899 177.584 0.044 0.000 1.136 52 A CA -0.564 51.491 52.037 0.031 0.000 0.710 52 A CB 0.869 19.894 19.000 0.041 0.000 1.303 52 A HN 0.772 nan 8.150 nan 0.000 0.413 53 E N -0.163 120.053 120.200 0.027 0.000 2.338 53 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 53 E C 1.174 177.792 176.600 0.030 0.000 1.029 53 E CA 1.130 57.536 56.400 0.010 0.000 0.872 53 E CB 0.794 30.478 29.700 -0.027 0.000 1.015 53 E HN 1.401 nan 8.360 nan 0.000 0.417 54 G N 3.550 112.374 108.800 0.039 0.000 2.708 54 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.229 54 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.229 54 G C 0.303 175.330 174.900 0.213 0.000 1.236 54 G CA 0.799 45.953 45.100 0.090 0.000 0.749 54 G HN 0.621 nan 8.290 nan 0.000 0.515 55 E N -1.179 119.127 120.200 0.176 0.000 2.388 55 E HA 0.617 4.967 4.350 -0.000 0.000 0.281 55 E C -2.237 174.469 176.600 0.178 0.000 1.046 55 E CA -0.834 55.697 56.400 0.218 0.000 0.825 55 E CB 1.335 31.145 29.700 0.183 0.000 1.243 55 E HN 0.782 nan 8.360 nan 0.000 0.438 56 L N 4.214 125.576 121.223 0.232 0.000 2.470 56 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 56 L C -1.734 175.287 176.870 0.252 0.000 0.964 56 L CA -0.242 54.725 54.840 0.211 0.000 0.839 56 L CB 1.613 43.791 42.059 0.198 0.000 1.276 56 L HN 0.621 nan 8.230 nan 0.000 0.403 57 I N 5.344 126.008 120.570 0.158 0.000 2.493 57 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 57 I C -0.955 175.233 176.117 0.117 0.000 0.998 57 I CA -0.641 60.729 61.300 0.118 0.000 1.137 57 I CB 1.755 39.790 38.000 0.059 0.000 1.310 57 I HN 0.421 nan 8.210 nan 0.000 0.445 58 L N 5.158 126.448 121.223 0.112 0.000 2.406 58 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 58 L C 0.021 176.926 176.870 0.058 0.000 0.982 58 L CA -0.620 54.273 54.840 0.088 0.000 0.843 58 L CB 1.846 43.985 42.059 0.132 0.000 1.225 58 L HN 0.597 nan 8.230 nan 0.000 0.412 59 T N -1.657 112.918 114.554 0.035 0.000 2.889 59 T HA 0.264 4.614 4.350 -0.000 0.000 0.291 59 T C 1.084 175.813 174.700 0.048 0.000 0.995 59 T CA -0.640 61.482 62.100 0.035 0.000 1.092 59 T CB 1.928 70.808 68.868 0.020 0.000 0.954 59 T HN 0.675 nan 8.240 nan 0.000 0.506 60 R N 1.344 121.903 120.500 0.099 0.000 2.103 60 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 60 R C 2.120 178.482 176.300 0.104 0.000 1.142 60 R CA 1.993 58.206 56.100 0.189 0.000 0.960 60 R CB -0.327 30.087 30.300 0.191 0.000 0.858 60 R HN 0.777 nan 8.270 nan 0.000 0.439 61 K N -0.261 120.173 120.400 0.056 0.000 1.978 61 K HA -0.116 4.204 4.320 -0.000 0.000 0.214 61 K C 1.914 178.510 176.600 -0.007 0.000 1.049 61 K CA 2.593 58.898 56.287 0.030 0.000 0.939 61 K CB -0.556 31.956 32.500 0.020 0.000 0.721 61 K HN 0.125 nan 8.250 nan 0.000 0.441 62 T N 1.374 115.915 114.554 -0.022 0.000 2.699 62 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 62 T C 1.752 176.391 174.700 -0.102 0.000 1.036 62 T CA 1.724 63.796 62.100 -0.046 0.000 1.147 62 T CB -0.274 68.574 68.868 -0.034 0.000 0.862 62 T HN 0.135 nan 8.240 nan 0.000 0.446 63 L N 0.376 121.493 121.223 -0.176 0.000 2.083 63 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 63 L C 2.741 179.395 176.870 -0.361 0.000 1.083 63 L CA 1.349 55.958 54.840 -0.385 0.000 0.752 63 L CB -0.417 41.163 42.059 -0.797 0.000 0.899 63 L HN 0.304 nan 8.230 nan 0.000 0.433 64 E N 0.176 120.263 120.200 -0.188 0.000 2.028 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 64 E C 2.091 178.666 176.600 -0.041 0.000 0.988 64 E CA 1.414 57.787 56.400 -0.046 0.000 0.799 64 E CB 0.045 29.780 29.700 0.058 0.000 0.755 64 E HN 0.544 nan 8.360 nan 0.000 0.447 65 E N 0.107 120.284 120.200 -0.039 0.000 2.097 65 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 65 E C 1.967 178.542 176.600 -0.041 0.000 1.000 65 E CA 0.987 57.369 56.400 -0.029 0.000 0.804 65 E CB -0.292 29.394 29.700 -0.023 0.000 0.740 65 E HN 0.296 nan 8.360 nan 0.000 0.454 66 Q N 0.330 120.088 119.800 -0.071 0.000 2.245 66 Q HA 0.100 4.440 4.340 -0.000 0.000 0.201 66 Q C 2.361 178.321 176.000 -0.065 0.000 0.955 66 Q CA 0.641 56.402 55.803 -0.069 0.000 0.870 66 Q CB 0.028 28.712 28.738 -0.089 0.000 0.945 66 Q HN 0.392 nan 8.270 nan 0.000 0.461 67 L N -0.785 120.390 121.223 -0.080 0.000 2.307 67 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 67 L C 1.194 178.059 176.870 -0.009 0.000 1.099 67 L CA 0.555 55.368 54.840 -0.044 0.000 0.816 67 L CB -0.222 41.811 42.059 -0.044 0.000 0.952 67 L HN 0.333 nan 8.230 nan 0.000 0.455 68 G N 1.250 110.045 108.800 -0.008 0.000 2.296 68 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.282 68 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.282 68 G C 0.114 175.028 174.900 0.023 0.000 1.014 68 G CA 0.910 46.014 45.100 0.007 0.000 0.812 68 G HN 0.464 nan 8.290 nan 0.000 0.508 69 R N -1.470 119.055 120.500 0.041 0.000 2.905 69 R HA 0.735 5.075 4.340 -0.000 0.000 0.260 69 R C -3.058 173.296 176.300 0.090 0.000 1.086 69 R CA -2.417 53.718 56.100 0.057 0.000 0.978 69 R CB 0.175 30.510 30.300 0.057 0.000 1.215 69 R HN 0.011 nan 8.270 nan 0.000 0.480 70 P HA 0.033 nan 4.420 nan 0.000 0.265 70 P C -1.391 176.013 177.300 0.174 0.000 1.193 70 P CA 0.206 63.367 63.100 0.101 0.000 0.765 70 P CB 0.261 31.994 31.700 0.055 0.000 0.823 71 F N 2.843 122.796 119.950 0.005 0.000 2.562 71 F HA 0.400 4.927 4.527 -0.000 0.000 0.319 71 F C -0.647 175.155 175.800 0.003 0.000 1.154 71 F CA -0.766 57.238 58.000 0.006 0.000 0.931 71 F CB 1.383 40.388 39.000 0.008 0.000 1.198 71 F HN 0.140 nan 8.300 nan 0.000 0.444 72 N N 6.014 124.329 118.700 -0.641 0.000 2.430 72 N HA 0.193 4.933 4.740 -0.000 0.000 0.292 72 N C 0.984 175.959 175.510 -0.892 0.000 1.051 72 N CA -0.391 52.341 53.050 -0.529 0.000 0.917 72 N CB 1.490 39.793 38.487 -0.307 0.000 1.164 72 N HN 0.682 nan 8.380 nan 0.000 0.484 73 M N 1.543 120.917 119.600 -0.377 0.000 2.143 73 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 73 M C 1.822 178.015 176.300 -0.177 0.000 1.071 73 M CA 1.393 56.605 55.300 -0.147 0.000 1.088 73 M CB -1.124 31.467 32.600 -0.015 0.000 1.360 73 M HN 0.685 nan 8.290 nan 0.000 0.404 74 Q N 0.636 120.316 119.800 -0.201 0.000 2.133 74 Q HA -0.260 4.080 4.340 -0.000 0.000 0.208 74 Q C 1.799 177.717 176.000 -0.136 0.000 0.991 74 Q CA 2.181 57.900 55.803 -0.140 0.000 0.867 74 Q CB -0.309 28.351 28.738 -0.129 0.000 0.911 74 Q HN 0.710 nan 8.270 nan 0.000 0.417 75 E N -0.422 119.618 120.200 -0.266 0.000 2.150 75 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 75 E C 2.138 178.763 176.600 0.043 0.000 0.985 75 E CA 0.750 57.050 56.400 -0.166 0.000 0.814 75 E CB -0.038 29.471 29.700 -0.318 0.000 0.752 75 E HN 0.312 nan 8.360 nan 0.000 0.466 76 L N 1.317 122.625 121.223 0.141 0.000 2.044 76 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 76 L C 1.778 178.728 176.870 0.134 0.000 1.075 76 L CA 1.880 56.869 54.840 0.248 0.000 0.747 76 L CB -0.306 41.957 42.059 0.339 0.000 0.903 76 L HN 0.047 nan 8.230 nan 0.000 0.435 77 E N -0.513 119.730 120.200 0.071 0.000 2.072 77 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 77 E C 2.113 178.742 176.600 0.048 0.000 0.985 77 E CA 1.437 57.863 56.400 0.043 0.000 0.801 77 E CB -0.250 29.443 29.700 -0.011 0.000 0.750 77 E HN 0.458 nan 8.360 nan 0.000 0.452 78 I N 1.489 122.076 120.570 0.029 0.000 2.916 78 I HA -0.160 4.010 4.170 -0.000 0.000 0.267 78 I C 0.755 176.904 176.117 0.054 0.000 1.263 78 I CA 0.983 62.302 61.300 0.032 0.000 1.471 78 I CB 0.074 38.080 38.000 0.009 0.000 1.089 78 I HN 0.011 nan 8.210 nan 0.000 0.468 79 N N 0.232 118.978 118.700 0.076 0.000 2.273 79 N HA 0.214 4.954 4.740 -0.000 0.000 0.231 79 N C -0.263 175.308 175.510 0.102 0.000 1.134 79 N CA 0.002 53.105 53.050 0.087 0.000 0.856 79 N CB 0.553 39.100 38.487 0.100 0.000 1.068 79 N HN 0.266 nan 8.380 nan 0.000 0.510 80 L N 1.392 122.683 121.223 0.113 0.000 2.334 80 L HA 0.245 4.585 4.340 -0.000 0.000 0.286 80 L C 1.591 178.530 176.870 0.115 0.000 1.108 80 L CA -0.394 54.531 54.840 0.142 0.000 0.875 80 L CB 0.908 43.085 42.059 0.197 0.000 1.246 80 L HN 0.065 nan 8.230 nan 0.000 0.439 81 A N 2.647 125.510 122.820 0.072 0.000 1.917 81 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 81 A C 1.276 178.850 177.584 -0.017 0.000 1.182 81 A CA 1.980 54.022 52.037 0.007 0.000 0.633 81 A CB 0.003 18.972 19.000 -0.052 0.000 0.819 81 A HN 0.631 nan 8.150 nan 0.000 0.448 82 S N -3.700 112.006 115.700 0.011 0.000 2.755 82 S HA 0.659 5.129 4.470 -0.000 0.000 0.286 82 S C -1.508 173.197 174.600 0.174 0.000 1.207 82 S CA -0.066 58.136 58.200 0.004 0.000 0.892 82 S CB 0.497 63.591 63.200 -0.178 0.000 1.240 82 S HN 1.337 nan 8.310 nan 0.000 0.525 83 F N -0.730 119.200 119.950 -0.033 0.000 2.770 83 F HA 0.885 5.412 4.527 -0.000 0.000 0.313 83 F C -0.982 174.799 175.800 -0.032 0.000 1.154 83 F CA -0.821 57.151 58.000 -0.046 0.000 0.923 83 F CB 0.842 39.918 39.000 0.126 0.000 1.301 83 F HN 0.745 nan 8.300 nan 0.000 0.449 84 A N 1.316 124.198 122.820 0.102 0.000 2.350 84 A HA 0.950 5.269 4.320 -0.000 0.000 0.324 84 A C 0.275 177.994 177.584 0.225 0.000 1.118 84 A CA -0.374 51.689 52.037 0.042 0.000 0.783 84 A CB 0.583 19.588 19.000 0.008 0.000 1.236 84 A HN 2.717 nan 8.150 nan 0.000 0.457 85 G N 0.592 109.468 108.800 0.126 0.000 2.685 85 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.387 85 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.387 85 G C -0.504 174.468 174.900 0.119 0.000 1.324 85 G CA -0.181 44.978 45.100 0.098 0.000 0.878 85 G HN 0.999 nan 8.290 nan 0.000 0.527 86 Q N -1.134 118.560 119.800 -0.177 0.000 2.180 86 Q HA 0.764 5.104 4.340 -0.000 0.000 0.241 86 Q C 0.110 175.989 176.000 -0.202 0.000 0.970 86 Q CA -0.573 55.061 55.803 -0.282 0.000 0.919 86 Q CB 1.674 29.962 28.738 -0.750 0.000 1.222 86 Q HN 0.541 nan 8.270 nan 0.000 0.482 87 I N 1.107 121.607 120.570 -0.116 0.000 2.498 87 I HA 0.269 4.438 4.170 -0.000 0.000 0.290 87 I C -0.876 175.275 176.117 0.058 0.000 1.032 87 I CA -0.601 60.617 61.300 -0.137 0.000 1.073 87 I CB 2.060 39.826 38.000 -0.390 0.000 1.251 87 I HN 0.442 nan 8.210 nan 0.000 0.426 88 Q N 4.463 124.298 119.800 0.059 0.000 2.331 88 Q HA 0.805 5.145 4.340 -0.000 0.000 0.267 88 Q C -1.034 174.891 176.000 -0.126 0.000 1.006 88 Q CA -0.591 55.194 55.803 -0.029 0.000 0.818 88 Q CB 2.776 31.474 28.738 -0.068 0.000 1.276 88 Q HN 0.771 nan 8.270 nan 0.000 0.450 89 A N 2.680 125.430 122.820 -0.118 0.000 2.486 89 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 89 A C -1.544 175.990 177.584 -0.082 0.000 1.048 89 A CA -0.613 51.347 52.037 -0.127 0.000 0.696 89 A CB 1.403 20.303 19.000 -0.165 0.000 1.278 89 A HN 0.812 nan 8.150 nan 0.000 0.405 90 D N -0.537 119.823 120.400 -0.067 0.000 3.009 90 D HA 0.299 4.939 4.640 -0.000 0.000 0.318 90 D C 0.742 177.021 176.300 -0.037 0.000 1.273 90 D CA 0.106 54.077 54.000 -0.048 0.000 1.001 90 D CB 0.050 40.826 40.800 -0.041 0.000 1.411 90 D HN 0.352 nan 8.370 nan 0.000 0.577 91 E N -0.216 119.968 120.200 -0.028 0.000 2.204 91 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 91 E C 0.074 176.672 176.600 -0.003 0.000 0.989 91 E CA 1.123 57.510 56.400 -0.021 0.000 0.824 91 E CB -0.196 29.492 29.700 -0.020 0.000 0.756 91 E HN 0.465 nan 8.360 nan 0.000 0.477 92 D N 0.701 121.101 120.400 0.001 0.000 2.388 92 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 92 D C 0.836 177.153 176.300 0.027 0.000 1.035 92 D CA 0.472 54.483 54.000 0.018 0.000 0.875 92 D CB 0.613 41.418 40.800 0.008 0.000 0.984 92 D HN 0.424 nan 8.370 nan 0.000 0.508 93 Q N -0.414 119.390 119.800 0.007 0.000 2.687 93 Q HA 0.444 4.783 4.340 -0.000 0.000 0.295 93 Q C -1.827 174.148 176.000 -0.042 0.000 0.920 93 Q CA -0.824 54.981 55.803 0.003 0.000 0.766 93 Q CB 1.700 30.435 28.738 -0.005 0.000 1.467 93 Q HN 0.009 nan 8.270 nan 0.000 0.415 94 I N 0.850 121.383 120.570 -0.061 0.000 2.465 94 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 94 I C -1.317 174.676 176.117 -0.207 0.000 1.014 94 I CA -0.846 60.337 61.300 -0.195 0.000 1.093 94 I CB 1.739 39.569 38.000 -0.283 0.000 1.267 94 I HN 0.731 nan 8.210 nan 0.000 0.431 95 R N 7.162 127.511 120.500 -0.251 0.000 2.310 95 R HA 0.447 4.787 4.340 -0.000 0.000 0.324 95 R C -1.864 174.334 176.300 -0.170 0.000 0.955 95 R CA -0.511 55.516 56.100 -0.122 0.000 0.830 95 R CB 0.835 31.097 30.300 -0.063 0.000 1.154 95 R HN 0.464 nan 8.270 nan 0.000 0.458 96 F N 5.499 125.532 119.950 0.139 0.000 2.404 96 F HA 0.350 4.877 4.527 -0.000 0.000 0.345 96 F C -0.041 175.930 175.800 0.285 0.000 1.110 96 F CA -0.197 57.898 58.000 0.159 0.000 1.130 96 F CB 0.840 39.904 39.000 0.105 0.000 1.129 96 F HN 0.449 nan 8.300 nan 0.000 0.500 97 Y N 1.107 121.536 120.300 0.215 0.000 2.609 97 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 97 Y C -1.241 174.783 175.900 0.206 0.000 1.129 97 Y CA -2.387 55.829 58.100 0.193 0.000 1.040 97 Y CB 0.643 39.178 38.460 0.126 0.000 1.310 97 Y HN 0.462 nan 8.280 nan 0.000 0.460 98 F N 2.556 122.569 119.950 0.105 0.000 2.506 98 F HA 0.258 4.785 4.527 -0.000 0.000 0.351 98 F C 0.065 175.837 175.800 -0.046 0.000 1.136 98 F CA 0.095 58.110 58.000 0.025 0.000 1.298 98 F CB 0.620 39.674 39.000 0.090 0.000 1.145 98 F HN 0.686 nan 8.300 nan 0.000 0.593 99 D N 4.571 124.356 120.400 -1.025 0.000 2.373 99 D HA 0.187 4.826 4.640 -0.000 0.000 0.227 99 D C 0.234 176.006 176.300 -0.880 0.000 1.091 99 D CA -0.263 53.293 54.000 -0.740 0.000 0.840 99 D CB 1.013 41.446 40.800 -0.612 0.000 1.060 99 D HN 0.578 nan 8.370 nan 0.000 0.502 100 K N 1.533 121.749 120.400 -0.307 0.000 2.432 100 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 100 K C 1.304 177.904 176.600 -0.001 0.000 1.038 100 K CA 0.803 57.078 56.287 -0.021 0.000 0.986 100 K CB 0.313 32.896 32.500 0.138 0.000 0.782 100 K HN 0.480 nan 8.250 nan 0.000 0.485 101 T N -2.441 112.092 114.554 -0.035 0.000 3.023 101 T HA 0.307 4.657 4.350 -0.000 0.000 0.249 101 T C 1.024 175.762 174.700 0.063 0.000 1.050 101 T CA 0.495 62.605 62.100 0.018 0.000 1.088 101 T CB 0.229 69.108 68.868 0.017 0.000 0.946 101 T HN 0.161 nan 8.240 nan 0.000 0.480 102 M N 0.000 119.722 119.600 0.204 0.000 2.572 102 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 102 M CA 0.000 nan 55.300 nan 0.000 0.988 102 M CB 0.000 nan 32.600 nan 0.000 1.302 102 M HN 0.000 nan 8.290 nan 0.000 0.411