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 1gh0_1_N DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.076 176.300 -0.374 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.307 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 F N 1.297 121.260 119.950 0.022 0.000 2.538 2 F HA 0.728 5.255 4.527 0.000 0.000 0.325 2 F C -0.058 175.760 175.800 0.031 0.000 1.066 2 F CA -0.157 57.860 58.000 0.028 0.000 0.946 2 F CB 1.562 40.575 39.000 0.022 0.000 1.199 2 F HN 0.756 nan 8.300 nan 0.000 0.473 3 D N 0.302 120.866 120.400 0.273 0.000 2.449 3 D HA 0.517 5.157 4.640 0.000 0.000 0.250 3 D C 0.768 177.119 176.300 0.084 0.000 1.050 3 D CA -0.604 53.490 54.000 0.158 0.000 1.024 3 D CB 0.856 41.759 40.800 0.171 0.000 1.218 3 D HN 0.528 nan 8.370 nan 0.000 0.566 4 A N -0.358 122.421 122.820 -0.069 0.000 1.986 4 A HA -0.142 4.178 4.320 0.000 0.000 0.220 4 A C 1.816 179.222 177.584 -0.297 0.000 1.171 4 A CA 1.293 53.183 52.037 -0.245 0.000 0.640 4 A CB -1.037 17.697 19.000 -0.443 0.000 0.811 4 A HN 0.526 nan 8.150 nan 0.000 0.451 5 F N 0.439 120.394 119.950 0.008 0.000 2.118 5 F HA -0.072 4.455 4.527 0.000 0.000 0.293 5 F C 2.947 178.743 175.800 -0.006 0.000 1.102 5 F CA 1.751 59.749 58.000 -0.003 0.000 1.247 5 F CB -1.123 37.877 39.000 0.000 0.000 1.017 5 F HN 0.308 nan 8.300 nan 0.000 0.475 6 T N -1.643 113.047 114.554 0.227 0.000 2.962 6 T HA -0.176 4.174 4.350 0.000 0.000 0.270 6 T C 1.817 176.486 174.700 -0.052 0.000 1.088 6 T CA 1.293 63.488 62.100 0.157 0.000 1.127 6 T CB -0.340 68.702 68.868 0.291 0.000 0.883 6 T HN 0.089 nan 8.240 nan 0.000 0.493 7 K N 1.096 121.412 120.400 -0.141 0.000 2.097 7 K HA 0.054 4.374 4.320 0.000 0.000 0.205 7 K C 2.016 178.413 176.600 -0.338 0.000 1.050 7 K CA 1.092 57.092 56.287 -0.478 0.000 0.938 7 K CB -0.670 31.682 32.500 -0.246 0.000 0.718 7 K HN 0.286 nan 8.250 nan 0.000 0.442 8 V N -0.170 119.649 119.914 -0.159 0.000 2.346 8 V HA -0.152 3.968 4.120 0.000 0.000 0.244 8 V C 2.154 178.200 176.094 -0.080 0.000 1.037 8 V CA 1.349 63.587 62.300 -0.102 0.000 1.029 8 V CB -0.051 31.744 31.823 -0.045 0.000 0.663 8 V HN 0.145 nan 8.190 nan 0.000 0.454 9 V N 0.059 119.949 119.914 -0.041 0.000 2.469 9 V HA -0.274 3.846 4.120 0.000 0.000 0.251 9 V C 2.701 178.767 176.094 -0.048 0.000 1.064 9 V CA 2.421 64.712 62.300 -0.016 0.000 1.066 9 V CB -0.586 31.254 31.823 0.027 0.000 0.667 9 V HN 0.664 nan 8.190 nan 0.000 0.461 10 S N 0.801 116.427 115.700 -0.123 0.000 2.345 10 S HA -0.252 4.218 4.470 0.000 0.000 0.220 10 S C 1.953 176.483 174.600 -0.117 0.000 1.031 10 S CA 1.733 59.847 58.200 -0.142 0.000 0.996 10 S CB -0.343 62.630 63.200 -0.380 0.000 0.882 10 S HN 0.834 nan 8.310 nan 0.000 0.445 11 Q N 0.005 119.713 119.800 -0.154 0.000 2.466 11 Q HA 0.329 4.669 4.340 0.000 0.000 0.210 11 Q C 1.619 177.585 176.000 -0.056 0.000 0.961 11 Q CA 0.656 56.403 55.803 -0.093 0.000 0.953 11 Q CB -0.106 28.572 28.738 -0.100 0.000 1.011 11 Q HN 0.602 nan 8.270 nan 0.000 0.516 12 A N 1.451 124.240 122.820 -0.051 0.000 1.942 12 A HA -0.082 4.238 4.320 0.000 0.000 0.209 12 A C 1.645 179.219 177.584 -0.016 0.000 1.214 12 A CA 0.911 52.931 52.037 -0.028 0.000 0.686 12 A CB -0.269 18.717 19.000 -0.023 0.000 0.871 12 A HN 0.417 nan 8.150 nan 0.000 0.460 13 D N -0.460 119.933 120.400 -0.013 0.000 2.218 13 D HA -0.119 4.521 4.640 0.000 0.000 0.204 13 D C 1.670 177.970 176.300 0.001 0.000 0.976 13 D CA 1.910 55.910 54.000 -0.001 0.000 0.853 13 D CB -0.029 40.777 40.800 0.009 0.000 0.939 13 D HN 0.331 nan 8.370 nan 0.000 0.481 14 T N -0.567 113.985 114.554 -0.004 0.000 2.867 14 T HA -0.055 4.295 4.350 0.000 0.000 0.268 14 T C 1.673 176.372 174.700 -0.002 0.000 1.057 14 T CA 0.811 62.910 62.100 -0.001 0.000 1.136 14 T CB -0.090 68.775 68.868 -0.005 0.000 0.874 14 T HN 0.208 nan 8.240 nan 0.000 0.466 15 R N 0.508 121.004 120.500 -0.006 0.000 2.334 15 R HA 0.267 4.607 4.340 0.000 0.000 0.220 15 R C 1.421 177.719 176.300 -0.003 0.000 0.917 15 R CA 0.171 56.268 56.100 -0.005 0.000 1.073 15 R CB 0.148 30.443 30.300 -0.008 0.000 1.056 15 R HN 0.376 nan 8.270 nan 0.000 0.506 16 G N 2.851 111.651 108.800 -0.001 0.000 2.390 16 G HA2 -0.316 3.644 3.960 0.000 0.000 0.299 16 G HA3 -0.316 3.644 3.960 0.000 0.000 0.299 16 G C -0.238 174.662 174.900 -0.000 0.000 1.002 16 G CA 0.993 46.093 45.100 0.001 0.000 0.979 16 G HN 0.587 nan 8.290 nan 0.000 0.513 17 E N -1.647 118.552 120.200 -0.002 0.000 2.410 17 E HA 0.775 5.125 4.350 0.000 0.000 0.269 17 E C -0.183 176.416 176.600 -0.001 0.000 0.937 17 E CA -1.517 54.882 56.400 -0.001 0.000 0.793 17 E CB 1.133 30.831 29.700 -0.003 0.000 1.314 17 E HN 0.112 nan 8.360 nan 0.000 0.447 18 M N 1.232 120.832 119.600 0.000 0.000 2.342 18 M HA 0.294 4.774 4.480 0.000 0.000 0.332 18 M C -0.419 175.882 176.300 0.002 0.000 1.166 18 M CA -0.584 54.717 55.300 0.002 0.000 1.086 18 M CB 1.033 33.634 32.600 0.002 0.000 1.541 18 M HN 0.392 nan 8.290 nan 0.000 0.462 19 L N 2.008 123.234 121.223 0.005 0.000 2.453 19 L HA 0.166 4.506 4.340 0.000 0.000 0.272 19 L C 0.414 177.287 176.870 0.005 0.000 1.182 19 L CA -0.320 54.523 54.840 0.006 0.000 0.858 19 L CB 0.589 42.657 42.059 0.015 0.000 1.120 19 L HN 0.822 nan 8.230 nan 0.000 0.474 20 S N -0.059 115.643 115.700 0.003 0.000 2.585 20 S HA 0.067 4.537 4.470 0.000 0.000 0.273 20 S C 1.273 175.876 174.600 0.006 0.000 1.339 20 S CA -0.208 57.994 58.200 0.003 0.000 1.028 20 S CB 1.251 64.451 63.200 0.000 0.000 0.906 20 S HN 0.767 nan 8.310 nan 0.000 0.528 21 T N -0.776 113.781 114.554 0.005 0.000 2.897 21 T HA -0.086 4.264 4.350 0.000 0.000 0.271 21 T C 1.807 176.512 174.700 0.007 0.000 1.084 21 T CA 0.956 63.060 62.100 0.007 0.000 1.123 21 T CB -0.792 68.079 68.868 0.005 0.000 0.865 21 T HN 0.861 nan 8.240 nan 0.000 0.496 22 A N 1.551 124.374 122.820 0.004 0.000 1.968 22 A HA -0.028 4.292 4.320 0.000 0.000 0.217 22 A C 2.442 180.028 177.584 0.004 0.000 1.169 22 A CA 1.131 53.170 52.037 0.003 0.000 0.638 22 A CB -0.564 18.436 19.000 -0.000 0.000 0.812 22 A HN 0.609 nan 8.150 nan 0.000 0.446 23 Q N -0.525 119.278 119.800 0.005 0.000 2.172 23 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 23 Q C 1.919 177.932 176.000 0.021 0.000 0.964 23 Q CA 1.034 56.841 55.803 0.007 0.000 0.855 23 Q CB -0.202 28.539 28.738 0.005 0.000 0.918 23 Q HN 0.697 nan 8.270 nan 0.000 0.444 24 I N 1.105 121.690 120.570 0.025 0.000 2.286 24 I HA -0.262 3.908 4.170 0.000 0.000 0.248 24 I C 1.443 177.582 176.117 0.037 0.000 1.115 24 I CA 0.983 62.306 61.300 0.037 0.000 1.392 24 I CB -0.262 37.753 38.000 0.026 0.000 1.065 24 I HN 0.179 nan 8.210 nan 0.000 0.418 25 D N 1.168 121.582 120.400 0.023 0.000 2.097 25 D HA -0.122 4.518 4.640 0.000 0.000 0.197 25 D C 2.281 178.591 176.300 0.018 0.000 0.984 25 D CA 1.536 55.547 54.000 0.019 0.000 0.826 25 D CB -0.164 40.642 40.800 0.010 0.000 0.973 25 D HN 0.295 nan 8.370 nan 0.000 0.460 26 A N 0.939 123.765 122.820 0.010 0.000 1.883 26 A HA -0.162 4.158 4.320 0.000 0.000 0.217 26 A C 2.389 179.974 177.584 0.001 0.000 1.186 26 A CA 1.120 53.155 52.037 -0.002 0.000 0.624 26 A CB -0.927 18.065 19.000 -0.014 0.000 0.822 26 A HN 0.243 nan 8.150 nan 0.000 0.444 27 L N -0.682 120.558 121.223 0.027 0.000 2.191 27 L HA -0.140 4.200 4.340 0.000 0.000 0.212 27 L C 2.824 179.764 176.870 0.118 0.000 1.103 27 L CA 1.314 56.198 54.840 0.074 0.000 0.769 27 L CB -0.412 41.768 42.059 0.202 0.000 0.908 27 L HN 0.494 nan 8.230 nan 0.000 0.438 28 S N -0.426 115.322 115.700 0.079 0.000 2.371 28 S HA -0.220 4.250 4.470 0.000 0.000 0.224 28 S C 1.920 176.547 174.600 0.045 0.000 1.029 28 S CA 1.165 59.405 58.200 0.067 0.000 0.978 28 S CB 0.031 63.257 63.200 0.043 0.000 0.833 28 S HN 0.359 nan 8.310 nan 0.000 0.466 29 Q N 0.874 120.689 119.800 0.025 0.000 2.226 29 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 29 Q C 1.969 177.974 176.000 0.008 0.000 0.975 29 Q CA 1.677 57.487 55.803 0.012 0.000 0.866 29 Q CB -0.363 28.376 28.738 0.001 0.000 0.915 29 Q HN 0.742 nan 8.270 nan 0.000 0.440 30 M N -1.068 118.534 119.600 0.004 0.000 2.099 30 M HA -0.108 4.372 4.480 0.000 0.000 0.262 30 M C 1.839 178.154 176.300 0.024 0.000 1.067 30 M CA 1.894 57.182 55.300 -0.019 0.000 1.124 30 M CB -0.334 32.208 32.600 -0.096 0.000 1.353 30 M HN 0.103 nan 8.290 nan 0.000 0.410 31 V N 0.212 120.178 119.914 0.086 0.000 2.913 31 V HA 0.039 4.159 4.120 0.000 0.000 0.260 31 V C 2.169 178.293 176.094 0.049 0.000 1.098 31 V CA 1.625 63.985 62.300 0.100 0.000 1.121 31 V CB -1.462 30.442 31.823 0.135 0.000 0.714 31 V HN 0.553 nan 8.190 nan 0.000 0.487 32 A N 0.262 123.104 122.820 0.036 0.000 1.969 32 A HA -0.043 4.277 4.320 0.000 0.000 0.218 32 A C 2.015 179.609 177.584 0.017 0.000 1.169 32 A CA 1.545 53.596 52.037 0.023 0.000 0.635 32 A CB -0.320 18.691 19.000 0.018 0.000 0.810 32 A HN 0.701 nan 8.150 nan 0.000 0.445 33 E N 0.170 120.378 120.200 0.013 0.000 2.501 33 E HA 0.012 4.362 4.350 0.000 0.000 0.200 33 E C 1.578 178.184 176.600 0.009 0.000 1.016 33 E CA 0.576 56.982 56.400 0.009 0.000 0.921 33 E CB 0.119 29.821 29.700 0.003 0.000 1.034 33 E HN 0.727 nan 8.360 nan 0.000 0.468 34 S N 0.853 116.560 115.700 0.012 0.000 2.419 34 S HA -0.212 4.258 4.470 0.000 0.000 0.235 34 S C 1.595 176.201 174.600 0.009 0.000 1.019 34 S CA 1.237 59.441 58.200 0.005 0.000 0.982 34 S CB -0.404 62.803 63.200 0.013 0.000 0.789 34 S HN 0.278 nan 8.310 nan 0.000 0.490 35 N N 1.593 120.303 118.700 0.016 0.000 2.084 35 N HA -0.071 4.669 4.740 0.000 0.000 0.190 35 N C 1.887 177.413 175.510 0.027 0.000 1.030 35 N CA 1.441 54.504 53.050 0.022 0.000 0.849 35 N CB -0.142 38.357 38.487 0.020 0.000 1.012 35 N HN 0.497 nan 8.380 nan 0.000 0.423 36 K N 0.910 121.324 120.400 0.024 0.000 2.032 36 K HA -0.180 4.140 4.320 0.000 0.000 0.209 36 K C 2.130 178.752 176.600 0.037 0.000 1.048 36 K CA 0.908 57.212 56.287 0.028 0.000 0.927 36 K CB -0.195 32.318 32.500 0.021 0.000 0.712 36 K HN 0.175 nan 8.250 nan 0.000 0.441 37 R N 1.471 121.990 120.500 0.032 0.000 2.096 37 R HA -0.136 4.204 4.340 0.000 0.000 0.240 37 R C 2.258 178.598 176.300 0.066 0.000 1.139 37 R CA 1.332 57.458 56.100 0.043 0.000 0.952 37 R CB -0.303 30.005 30.300 0.013 0.000 0.854 37 R HN 0.135 nan 8.270 nan 0.000 0.436 38 L N 0.476 121.733 121.223 0.056 0.000 2.141 38 L HA -0.170 4.170 4.340 0.000 0.000 0.209 38 L C 1.995 178.922 176.870 0.095 0.000 1.094 38 L CA 1.024 55.920 54.840 0.092 0.000 0.763 38 L CB -0.425 41.679 42.059 0.076 0.000 0.908 38 L HN 0.270 nan 8.230 nan 0.000 0.437 39 D N -0.191 120.250 120.400 0.069 0.000 2.117 39 D HA -0.145 4.495 4.640 0.000 0.000 0.198 39 D C 2.295 178.638 176.300 0.070 0.000 0.982 39 D CA 1.766 55.803 54.000 0.062 0.000 0.828 39 D CB -0.082 40.746 40.800 0.046 0.000 0.967 39 D HN 0.302 nan 8.370 nan 0.000 0.464 40 V N -0.539 119.421 119.914 0.077 0.000 2.332 40 V HA -0.200 3.920 4.120 0.000 0.000 0.248 40 V C 2.391 178.549 176.094 0.106 0.000 1.055 40 V CA 1.337 63.690 62.300 0.088 0.000 1.038 40 V CB -1.030 30.851 31.823 0.096 0.000 0.651 40 V HN -0.005 nan 8.190 nan 0.000 0.450 41 V N 1.651 121.641 119.914 0.128 0.000 2.307 41 V HA -0.234 3.886 4.120 0.000 0.000 0.245 41 V C 2.686 178.842 176.094 0.103 0.000 1.045 41 V CA 2.696 65.082 62.300 0.142 0.000 1.024 41 V CB -1.317 30.640 31.823 0.224 0.000 0.651 41 V HN 0.714 nan 8.190 nan 0.000 0.449 42 N N 0.317 119.075 118.700 0.097 0.000 2.084 42 N HA -0.188 4.552 4.740 0.000 0.000 0.190 42 N C 1.975 177.518 175.510 0.055 0.000 1.030 42 N CA 1.706 54.798 53.050 0.070 0.000 0.849 42 N CB -0.205 38.322 38.487 0.066 0.000 1.012 42 N HN 0.352 nan 8.380 nan 0.000 0.423 43 R N -0.220 120.315 120.500 0.058 0.000 2.073 43 R HA -0.004 4.336 4.340 0.000 0.000 0.234 43 R C 2.262 178.592 176.300 0.050 0.000 1.134 43 R CA 1.513 57.642 56.100 0.049 0.000 0.952 43 R CB -0.346 29.982 30.300 0.048 0.000 0.850 43 R HN 0.337 nan 8.270 nan 0.000 0.433 44 I N -0.159 120.451 120.570 0.066 0.000 2.202 44 I HA -0.261 3.909 4.170 0.000 0.000 0.242 44 I C 2.163 178.311 176.117 0.051 0.000 1.091 44 I CA 1.373 62.717 61.300 0.073 0.000 1.368 44 I CB -0.464 37.602 38.000 0.111 0.000 1.058 44 I HN 0.190 nan 8.210 nan 0.000 0.410 45 T N 0.251 114.830 114.554 0.041 0.000 2.665 45 T HA -0.188 4.162 4.350 0.000 0.000 0.268 45 T C 2.032 176.742 174.700 0.017 0.000 1.035 45 T CA 1.959 64.069 62.100 0.018 0.000 1.151 45 T CB -0.261 68.615 68.868 0.013 0.000 0.862 45 T HN 0.278 nan 8.240 nan 0.000 0.438 46 S N 1.550 117.264 115.700 0.023 0.000 2.440 46 S HA -0.064 4.406 4.470 0.000 0.000 0.238 46 S C 1.355 175.965 174.600 0.017 0.000 1.010 46 S CA 0.940 59.151 58.200 0.019 0.000 0.972 46 S CB -0.282 62.931 63.200 0.022 0.000 0.774 46 S HN 0.553 nan 8.310 nan 0.000 0.501 47 N N 0.178 118.890 118.700 0.021 0.000 2.235 47 N HA 0.430 5.170 4.740 0.000 0.000 0.231 47 N C 1.173 176.695 175.510 0.019 0.000 1.177 47 N CA 0.363 53.424 53.050 0.018 0.000 0.874 47 N CB 0.309 38.807 38.487 0.019 0.000 1.097 47 N HN 0.253 nan 8.380 nan 0.000 0.518 48 A N 0.200 123.031 122.820 0.018 0.000 1.903 48 A HA -0.218 4.102 4.320 0.000 0.000 0.219 48 A C 2.269 179.863 177.584 0.015 0.000 1.191 48 A CA 1.917 53.964 52.037 0.017 0.000 0.638 48 A CB -0.770 18.232 19.000 0.002 0.000 0.823 48 A HN 0.281 nan 8.150 nan 0.000 0.451 49 S N -0.938 114.769 115.700 0.012 0.000 2.382 49 S HA -0.123 4.347 4.470 0.000 0.000 0.228 49 S C 2.050 176.658 174.600 0.013 0.000 1.027 49 S CA 1.818 60.026 58.200 0.013 0.000 0.991 49 S CB -0.458 62.749 63.200 0.011 0.000 0.823 49 S HN 0.743 nan 8.310 nan 0.000 0.469 50 T N 2.176 116.737 114.554 0.011 0.000 2.857 50 T HA 0.110 4.460 4.350 0.000 0.000 0.266 50 T C 1.730 176.431 174.700 0.002 0.000 1.048 50 T CA 0.810 62.914 62.100 0.006 0.000 1.139 50 T CB -0.272 68.599 68.868 0.005 0.000 0.874 50 T HN 0.301 nan 8.240 nan 0.000 0.455 51 I N 0.766 121.340 120.570 0.007 0.000 2.179 51 I HA -0.168 4.002 4.170 0.000 0.000 0.242 51 I C 2.462 178.580 176.117 0.002 0.000 1.088 51 I CA 1.051 62.354 61.300 0.005 0.000 1.357 51 I CB -0.415 37.602 38.000 0.028 0.000 1.051 51 I HN 0.093 nan 8.210 nan 0.000 0.409 52 V N 0.769 120.690 119.914 0.012 0.000 2.244 52 V HA -0.278 3.842 4.120 0.000 0.000 0.244 52 V C 2.688 178.779 176.094 -0.005 0.000 1.042 52 V CA 2.231 64.537 62.300 0.009 0.000 1.006 52 V CB -0.833 31.003 31.823 0.023 0.000 0.641 52 V HN 0.612 nan 8.190 nan 0.000 0.446 53 S N 0.858 116.562 115.700 0.007 0.000 2.370 53 S HA -0.282 4.188 4.470 0.000 0.000 0.226 53 S C 1.831 176.427 174.600 -0.008 0.000 1.033 53 S CA 2.013 60.221 58.200 0.013 0.000 1.011 53 S CB -0.729 62.484 63.200 0.022 0.000 0.852 53 S HN 0.598 nan 8.310 nan 0.000 0.457 54 N N 2.355 121.045 118.700 -0.017 0.000 2.188 54 N HA 0.131 4.871 4.740 0.000 0.000 0.184 54 N C 1.995 177.468 175.510 -0.062 0.000 1.018 54 N CA 1.394 54.426 53.050 -0.029 0.000 0.858 54 N CB -0.927 37.545 38.487 -0.025 0.000 0.989 54 N HN 0.642 nan 8.380 nan 0.000 0.426 55 A N 0.890 123.667 122.820 -0.072 0.000 1.898 55 A HA 0.083 4.403 4.320 0.000 0.000 0.216 55 A C 2.348 179.813 177.584 -0.199 0.000 1.181 55 A CA 1.764 53.736 52.037 -0.108 0.000 0.620 55 A CB -0.752 18.200 19.000 -0.080 0.000 0.819 55 A HN 0.295 nan 8.150 nan 0.000 0.442 56 A N -0.225 122.460 122.820 -0.225 0.000 1.877 56 A HA -0.149 4.171 4.320 0.000 0.000 0.216 56 A C 2.207 179.442 177.584 -0.581 0.000 1.186 56 A CA 1.828 53.566 52.037 -0.499 0.000 0.620 56 A CB -0.518 18.339 19.000 -0.239 0.000 0.822 56 A HN 0.528 nan 8.150 nan 0.000 0.443 57 R N -0.340 120.053 120.500 -0.178 0.000 2.096 57 R HA -0.165 4.175 4.340 0.000 0.000 0.240 57 R C 2.524 178.782 176.300 -0.071 0.000 1.139 57 R CA 2.034 58.119 56.100 -0.026 0.000 0.952 57 R CB -0.424 29.884 30.300 0.013 0.000 0.854 57 R HN 0.507 nan 8.270 nan 0.000 0.436 58 S N -0.207 115.423 115.700 -0.116 0.000 2.383 58 S HA -0.114 4.356 4.470 0.000 0.000 0.227 58 S C 1.827 176.354 174.600 -0.121 0.000 1.026 58 S CA 1.176 59.322 58.200 -0.091 0.000 0.981 58 S CB -0.290 62.860 63.200 -0.084 0.000 0.818 58 S HN 0.375 nan 8.310 nan 0.000 0.472 59 L N 0.755 121.828 121.223 -0.251 0.000 2.017 59 L HA 0.084 4.424 4.340 0.000 0.000 0.208 59 L C 1.793 178.576 176.870 -0.145 0.000 1.073 59 L CA 2.023 56.706 54.840 -0.261 0.000 0.745 59 L CB -1.010 40.794 42.059 -0.425 0.000 0.894 59 L HN 0.308 nan 8.230 nan 0.000 0.432 60 F N 0.246 120.195 119.950 -0.001 0.000 2.293 60 F HA 0.010 4.537 4.527 0.000 0.000 0.300 60 F C 2.518 178.319 175.800 0.001 0.000 1.086 60 F CA 0.653 58.654 58.000 0.002 0.000 1.375 60 F CB -1.633 37.372 39.000 0.008 0.000 1.045 60 F HN 0.235 nan 8.300 nan 0.000 0.516 61 A N -0.224 122.678 122.820 0.137 0.000 1.970 61 A HA -0.090 4.230 4.320 0.000 0.000 0.216 61 A C 2.099 179.713 177.584 0.051 0.000 1.170 61 A CA 1.139 53.225 52.037 0.081 0.000 0.645 61 A CB -0.497 18.531 19.000 0.047 0.000 0.816 61 A HN 0.385 nan 8.150 nan 0.000 0.447 62 E N -0.483 119.735 120.200 0.031 0.000 2.299 62 E HA -0.018 4.332 4.350 0.000 0.000 0.193 62 E C 0.038 176.655 176.600 0.029 0.000 0.998 62 E CA 0.455 56.864 56.400 0.017 0.000 0.851 62 E CB 0.118 29.814 29.700 -0.007 0.000 0.795 62 E HN 0.637 nan 8.360 nan 0.000 0.492 63 Q N 0.599 120.434 119.800 0.057 0.000 3.064 63 Q HA 0.140 4.480 4.340 0.000 0.000 0.258 63 Q C -2.169 173.891 176.000 0.101 0.000 0.972 63 Q CA -1.383 54.460 55.803 0.066 0.000 0.761 63 Q CB 1.448 30.224 28.738 0.063 0.000 1.281 63 Q HN 0.070 nan 8.270 nan 0.000 0.455 64 P HA -0.243 nan 4.420 nan 0.000 0.221 64 P C 1.309 178.628 177.300 0.030 0.000 1.150 64 P CA 1.169 64.304 63.100 0.059 0.000 0.800 64 P CB 0.285 32.006 31.700 0.035 0.000 0.787 65 Q N 0.229 120.043 119.800 0.023 0.000 2.368 65 Q HA -0.120 4.220 4.340 0.000 0.000 0.210 65 Q C 1.965 177.970 176.000 0.009 0.000 0.982 65 Q CA 1.130 56.935 55.803 0.003 0.000 0.884 65 Q CB -1.225 27.515 28.738 0.003 0.000 0.933 65 Q HN 0.316 nan 8.270 nan 0.000 0.460 66 L N 0.751 121.999 121.223 0.042 0.000 2.156 66 L HA -0.019 4.321 4.340 0.000 0.000 0.208 66 L C 2.319 179.188 176.870 -0.002 0.000 1.095 66 L CA 1.020 55.892 54.840 0.054 0.000 0.770 66 L CB -0.163 41.990 42.059 0.157 0.000 0.914 66 L HN 0.315 nan 8.230 nan 0.000 0.439 67 I N -4.062 116.485 120.570 -0.038 0.000 4.018 67 I HA 0.331 4.501 4.170 0.000 0.000 0.337 67 I C 1.091 177.200 176.117 -0.014 0.000 1.327 67 I CA -0.432 60.825 61.300 -0.071 0.000 1.100 67 I CB -0.088 37.792 38.000 -0.201 0.000 1.025 67 I HN -0.083 nan 8.210 nan 0.000 0.396 68 A N 2.447 125.226 122.820 -0.068 0.000 2.366 68 A HA 0.468 4.788 4.320 0.000 0.000 0.249 68 A C -2.302 175.052 177.584 -0.384 0.000 1.084 68 A CA -1.028 50.913 52.037 -0.159 0.000 0.794 68 A CB -0.700 18.229 19.000 -0.119 0.000 1.034 68 A HN 0.092 nan 8.150 nan 0.000 0.491 69 P HA 0.193 nan 4.420 nan 0.000 0.260 69 P C 1.003 177.950 177.300 -0.588 0.000 1.172 69 P CA 2.091 64.422 63.100 -1.282 0.000 0.760 69 P CB 0.430 31.654 31.700 -0.794 0.000 0.773 70 G N 1.958 110.521 108.800 -0.395 0.000 2.234 70 G HA2 -0.162 3.798 3.960 0.000 0.000 0.235 70 G HA3 -0.162 3.798 3.960 0.000 0.000 0.235 70 G C 0.671 175.569 174.900 -0.004 0.000 0.997 70 G CA -0.159 44.891 45.100 -0.082 0.000 0.623 70 G HN 0.871 nan 8.290 nan 0.000 0.514 74 Y N 2.643 122.880 120.300 -0.106 0.000 2.309 74 Y HA 0.475 5.025 4.550 0.000 0.000 0.327 74 Y C 0.709 176.567 175.900 -0.070 0.000 1.172 74 Y CA 1.198 59.239 58.100 -0.098 0.000 1.280 74 Y CB 0.654 39.072 38.460 -0.071 0.000 1.234 74 Y HN 1.395 nan 8.280 nan 0.000 0.512 75 T N 1.093 115.102 114.554 -0.908 0.000 0.541 75 T HA -0.166 4.184 4.350 0.000 0.000 0.774 75 T C 0.391 174.898 174.700 -0.321 0.000 0.992 75 T CA 0.000 61.682 62.100 -0.696 0.000 4.077 75 T CB -1.647 66.917 68.868 -0.506 0.000 2.303 75 T HN 0.777 nan 8.240 nan 0.000 0.398 76 S N 1.167 116.726 115.700 -0.235 0.000 2.368 76 S HA -0.107 4.363 4.470 0.000 0.000 0.225 76 S C 2.049 176.591 174.600 -0.096 0.000 1.030 76 S CA 1.352 59.470 58.200 -0.137 0.000 0.999 76 S CB -0.397 62.742 63.200 -0.103 0.000 0.844 76 S HN 0.730 nan 8.310 nan 0.000 0.459 77 R N 1.030 121.474 120.500 -0.093 0.000 2.094 77 R HA -0.055 4.285 4.340 0.000 0.000 0.239 77 R C 2.511 178.786 176.300 -0.041 0.000 1.137 77 R CA 1.385 57.452 56.100 -0.055 0.000 0.943 77 R CB -0.143 30.126 30.300 -0.051 0.000 0.850 77 R HN 0.322 nan 8.270 nan 0.000 0.433 78 R N -0.354 120.111 120.500 -0.059 0.000 2.115 78 R HA -0.116 4.224 4.340 0.000 0.000 0.226 78 R C 2.219 178.506 176.300 -0.023 0.000 1.100 78 R CA 1.269 57.351 56.100 -0.030 0.000 0.980 78 R CB -0.295 29.985 30.300 -0.032 0.000 0.875 78 R HN 0.210 nan 8.270 nan 0.000 0.445 79 M N 1.000 120.564 119.600 -0.060 0.000 2.099 79 M HA -0.019 4.461 4.480 0.000 0.000 0.262 79 M C 2.144 178.453 176.300 0.015 0.000 1.067 79 M CA 1.727 56.998 55.300 -0.049 0.000 1.124 79 M CB -0.436 32.097 32.600 -0.112 0.000 1.353 79 M HN 0.072 nan 8.290 nan 0.000 0.410 80 A N -0.021 122.799 122.820 -0.000 0.000 1.908 80 A HA 0.003 4.323 4.320 0.000 0.000 0.218 80 A C 2.397 180.004 177.584 0.039 0.000 1.181 80 A CA 2.258 54.307 52.037 0.020 0.000 0.627 80 A CB -1.501 17.501 19.000 0.004 0.000 0.818 80 A HN 0.691 nan 8.150 nan 0.000 0.445 81 A N -1.289 121.553 122.820 0.037 0.000 1.930 81 A HA -0.171 4.149 4.320 0.000 0.000 0.217 81 A C 2.391 180.022 177.584 0.080 0.000 1.175 81 A CA 1.613 53.683 52.037 0.055 0.000 0.627 81 A CB -1.354 17.677 19.000 0.051 0.000 0.815 81 A HN 0.801 nan 8.150 nan 0.000 0.443 82 C N -0.419 118.932 119.300 0.085 0.000 2.432 82 C HA -0.023 4.437 4.460 0.000 0.000 0.277 82 C C 2.616 177.678 174.990 0.120 0.000 1.249 82 C CA 1.161 60.247 59.018 0.113 0.000 1.725 82 C CB -1.541 26.296 27.740 0.161 0.000 2.028 82 C HN 0.587 nan 8.230 nan 0.000 0.477 83 L N 0.580 121.876 121.223 0.123 0.000 2.046 83 L HA -0.137 4.203 4.340 0.000 0.000 0.208 83 L C 3.030 179.946 176.870 0.076 0.000 1.077 83 L CA 1.899 56.801 54.840 0.103 0.000 0.747 83 L CB -0.890 41.227 42.059 0.097 0.000 0.896 83 L HN 0.413 nan 8.230 nan 0.000 0.432 84 R N 0.401 120.943 120.500 0.071 0.000 2.073 84 R HA -0.196 4.144 4.340 0.000 0.000 0.234 84 R C 1.787 178.132 176.300 0.075 0.000 1.134 84 R CA 2.062 58.200 56.100 0.063 0.000 0.952 84 R CB -0.218 30.116 30.300 0.058 0.000 0.850 84 R HN 0.306 nan 8.270 nan 0.000 0.433 85 D N 0.181 120.639 120.400 0.096 0.000 2.182 85 D HA -0.176 4.464 4.640 0.000 0.000 0.201 85 D C 1.945 178.308 176.300 0.104 0.000 0.986 85 D CA 1.283 55.355 54.000 0.120 0.000 0.847 85 D CB -0.060 40.849 40.800 0.182 0.000 0.942 85 D HN 0.310 nan 8.370 nan 0.000 0.467 86 M N -0.098 119.552 119.600 0.084 0.000 2.156 86 M HA -0.073 4.407 4.480 0.000 0.000 0.264 86 M C 2.163 178.501 176.300 0.063 0.000 1.067 86 M CA 0.942 56.284 55.300 0.071 0.000 1.131 86 M CB -0.525 32.103 32.600 0.047 0.000 1.368 86 M HN 0.053 nan 8.290 nan 0.000 0.416 87 E N 1.028 121.258 120.200 0.051 0.000 2.110 87 E HA -0.154 4.196 4.350 0.000 0.000 0.193 87 E C 1.977 178.588 176.600 0.019 0.000 0.988 87 E CA 0.968 57.385 56.400 0.029 0.000 0.804 87 E CB 0.049 29.764 29.700 0.025 0.000 0.745 87 E HN 0.446 nan 8.360 nan 0.000 0.458 88 I N 0.778 121.381 120.570 0.055 0.000 2.163 88 I HA -0.296 3.874 4.170 0.000 0.000 0.240 88 I C 2.381 178.580 176.117 0.137 0.000 1.081 88 I CA 0.946 62.308 61.300 0.102 0.000 1.353 88 I CB -0.146 37.928 38.000 0.123 0.000 1.054 88 I HN 0.176 nan 8.210 nan 0.000 0.407 89 I N 0.102 120.727 120.570 0.091 0.000 2.163 89 I HA -0.322 3.848 4.170 0.000 0.000 0.243 89 I C 2.523 178.640 176.117 -0.001 0.000 1.085 89 I CA 1.327 62.663 61.300 0.061 0.000 1.347 89 I CB -0.327 37.712 38.000 0.065 0.000 1.044 89 I HN 0.261 nan 8.210 nan 0.000 0.408 90 L N 0.991 122.215 121.223 0.002 0.000 2.083 90 L HA -0.199 4.141 4.340 0.000 0.000 0.209 90 L C 2.624 179.398 176.870 -0.159 0.000 1.083 90 L CA 1.706 56.525 54.840 -0.036 0.000 0.752 90 L CB -0.613 41.477 42.059 0.052 0.000 0.899 90 L HN 0.076 nan 8.230 nan 0.000 0.433 91 R N -1.966 118.406 120.500 -0.213 0.000 2.081 91 R HA -0.215 4.125 4.340 0.000 0.000 0.235 91 R C 2.219 177.966 176.300 -0.922 0.000 1.131 91 R CA 1.926 57.714 56.100 -0.520 0.000 0.960 91 R CB -0.451 29.533 30.300 -0.527 0.000 0.856 91 R HN 0.431 nan 8.270 nan 0.000 0.436 92 Y N -0.542 119.430 120.300 -0.547 0.000 2.373 92 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 92 Y C 2.191 177.906 175.900 -0.308 0.000 1.129 92 Y CA 0.916 58.760 58.100 -0.425 0.000 1.226 92 Y CB 0.055 38.403 38.460 -0.186 0.000 1.000 92 Y HN -0.107 nan 8.280 nan 0.000 0.549 93 V N -0.210 119.576 119.914 -0.213 0.000 2.295 93 V HA -0.327 3.793 4.120 0.000 0.000 0.246 93 V C 2.497 178.478 176.094 -0.188 0.000 1.049 93 V CA 2.482 64.609 62.300 -0.288 0.000 1.024 93 V CB -1.183 30.293 31.823 -0.579 0.000 0.648 93 V HN 0.629 nan 8.190 nan 0.000 0.447 94 T N -2.486 111.964 114.554 -0.173 0.000 2.833 94 T HA -0.241 4.109 4.350 0.000 0.000 0.269 94 T C 1.871 176.617 174.700 0.078 0.000 1.054 94 T CA 1.573 63.649 62.100 -0.040 0.000 1.135 94 T CB -0.528 68.300 68.868 -0.067 0.000 0.869 94 T HN 0.381 nan 8.240 nan 0.000 0.466 95 Y N 2.309 122.541 120.300 -0.112 0.000 2.145 95 Y HA 0.191 4.741 4.550 0.000 0.000 0.286 95 Y C 3.154 179.037 175.900 -0.028 0.000 1.145 95 Y CA 0.078 58.120 58.100 -0.096 0.000 1.148 95 Y CB -1.499 36.858 38.460 -0.171 0.000 0.981 95 Y HN 0.371 nan 8.280 nan 0.000 0.507 96 A N -0.454 122.370 122.820 0.007 0.000 1.933 96 A HA -0.115 4.205 4.320 0.000 0.000 0.218 96 A C 2.499 179.982 177.584 -0.170 0.000 1.175 96 A CA 1.867 53.747 52.037 -0.263 0.000 0.628 96 A CB -1.095 17.426 19.000 -0.799 0.000 0.814 96 A HN 0.246 nan 8.150 nan 0.000 0.444 97 V N -1.407 118.520 119.914 0.022 0.000 2.358 97 V HA -0.208 3.912 4.120 0.000 0.000 0.246 97 V C 2.248 178.469 176.094 0.213 0.000 1.047 97 V CA 1.940 64.385 62.300 0.243 0.000 1.035 97 V CB -0.989 30.985 31.823 0.251 0.000 0.658 97 V HN 0.629 nan 8.190 nan 0.000 0.452 98 F N 1.602 121.593 119.950 0.069 0.000 2.134 98 F HA -0.151 4.376 4.527 0.000 0.000 0.299 98 F C 2.180 178.013 175.800 0.054 0.000 1.097 98 F CA 1.678 59.717 58.000 0.064 0.000 1.264 98 F CB -0.261 38.778 39.000 0.065 0.000 1.001 98 F HN 0.080 nan 8.300 nan 0.000 0.479 99 A N -0.419 122.519 122.820 0.197 0.000 2.132 99 A HA 0.336 4.656 4.320 0.000 0.000 0.213 99 A C 1.747 179.342 177.584 0.019 0.000 1.154 99 A CA 0.694 52.784 52.037 0.087 0.000 0.753 99 A CB -1.236 17.854 19.000 0.149 0.000 0.826 99 A HN 0.970 nan 8.150 nan 0.000 0.469 100 G N -0.668 108.160 108.800 0.047 0.000 2.246 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.273 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.273 100 G C -0.295 174.656 174.900 0.085 0.000 1.055 100 G CA 0.514 45.651 45.100 0.063 0.000 0.851 100 G HN 0.733 nan 8.290 nan 0.000 0.500 101 D N -1.649 118.799 120.400 0.079 0.000 2.769 101 D HA 0.490 5.130 4.640 0.000 0.000 0.219 101 D C 0.833 177.117 176.300 -0.027 0.000 1.245 101 D CA 0.126 54.178 54.000 0.085 0.000 0.801 101 D CB 1.107 41.969 40.800 0.103 0.000 1.598 101 D HN 0.452 nan 8.370 nan 0.000 0.485 102 A N 1.957 124.792 122.820 0.025 0.000 2.208 102 A HA -0.009 4.311 4.320 0.000 0.000 0.209 102 A C 1.947 179.526 177.584 -0.008 0.000 1.161 102 A CA 1.351 53.345 52.037 -0.072 0.000 0.782 102 A CB -0.321 18.740 19.000 0.103 0.000 0.816 102 A HN 0.580 nan 8.150 nan 0.000 0.477 103 S N -0.136 115.597 115.700 0.054 0.000 2.365 103 S HA -0.207 4.263 4.470 0.000 0.000 0.225 103 S C 1.815 176.423 174.600 0.014 0.000 1.039 103 S CA 1.557 59.790 58.200 0.055 0.000 1.033 103 S CB -1.182 62.080 63.200 0.104 0.000 0.887 103 S HN 0.627 nan 8.310 nan 0.000 0.447 104 V N 1.263 121.193 119.914 0.028 0.000 2.407 104 V HA -0.068 4.052 4.120 0.000 0.000 0.248 104 V C 2.317 178.483 176.094 0.120 0.000 1.055 104 V CA 1.969 64.317 62.300 0.080 0.000 1.049 104 V CB -0.513 31.385 31.823 0.125 0.000 0.662 104 V HN 0.569 nan 8.190 nan 0.000 0.455 105 L N 0.148 121.405 121.223 0.057 0.000 2.072 105 L HA -0.060 4.280 4.340 0.000 0.000 0.205 105 L C 2.274 179.103 176.870 -0.069 0.000 1.079 105 L CA 2.257 57.103 54.840 0.010 0.000 0.752 105 L CB -0.754 41.266 42.059 -0.066 0.000 0.906 105 L HN 0.397 nan 8.230 nan 0.000 0.436 106 E N -0.594 119.582 120.200 -0.040 0.000 2.072 106 E HA -0.164 4.186 4.350 0.000 0.000 0.190 106 E C 1.716 178.277 176.600 -0.065 0.000 0.982 106 E CA 1.279 57.654 56.400 -0.042 0.000 0.803 106 E CB 0.048 29.746 29.700 -0.004 0.000 0.755 106 E HN 0.552 nan 8.360 nan 0.000 0.453 107 D N 0.106 120.472 120.400 -0.056 0.000 2.103 107 D HA -0.089 4.551 4.640 0.000 0.000 0.199 107 D C 1.695 177.935 176.300 -0.100 0.000 0.978 107 D CA 1.005 54.965 54.000 -0.066 0.000 0.829 107 D CB -0.134 40.632 40.800 -0.056 0.000 0.981 107 D HN 0.116 nan 8.370 nan 0.000 0.464 108 R N -0.592 119.836 120.500 -0.120 0.000 2.300 108 R HA 0.183 4.523 4.340 0.000 0.000 0.199 108 R C 1.619 177.639 176.300 -0.467 0.000 0.920 108 R CA 0.089 56.075 56.100 -0.190 0.000 1.046 108 R CB 0.302 30.596 30.300 -0.011 0.000 0.984 108 R HN 0.211 nan 8.270 nan 0.000 0.493 109 C N -0.779 118.222 119.300 -0.500 0.000 2.638 109 C HA 0.280 4.740 4.460 0.000 0.000 0.470 109 C C 1.792 176.604 174.990 -0.297 0.000 1.382 109 C CA -0.228 58.447 59.018 -0.572 0.000 2.604 109 C CB -0.211 27.019 27.740 -0.850 0.000 2.937 109 C HN 0.355 nan 8.230 nan 0.000 0.556 110 L N 1.638 122.736 121.223 -0.208 0.000 2.554 110 L HA 0.125 4.465 4.340 0.000 0.000 0.226 110 L C 0.775 177.576 176.870 -0.114 0.000 1.137 110 L CA 0.370 55.132 54.840 -0.130 0.000 0.863 110 L CB -0.949 41.065 42.059 -0.076 0.000 0.985 110 L HN 0.474 nan 8.230 nan 0.000 0.451 111 N N 1.172 119.797 118.700 -0.125 0.000 2.429 111 N HA 0.024 4.764 4.740 0.000 0.000 0.271 111 N C 1.090 176.538 175.510 -0.103 0.000 1.272 111 N CA 0.489 53.481 53.050 -0.097 0.000 0.921 111 N CB 0.307 38.738 38.487 -0.094 0.000 1.128 111 N HN 0.302 nan 8.380 nan 0.000 0.481 112 G N 3.112 111.862 108.800 -0.083 0.000 2.321 112 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 112 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 112 G C 0.677 175.499 174.900 -0.131 0.000 1.018 112 G CA 0.356 45.404 45.100 -0.085 0.000 0.855 112 G HN 0.581 nan 8.290 nan 0.000 0.507 113 L N -0.091 121.032 121.223 -0.166 0.000 2.179 113 L HA 0.270 4.610 4.340 0.000 0.000 0.208 113 L C 2.661 179.351 176.870 -0.301 0.000 1.096 113 L CA 2.410 57.071 54.840 -0.299 0.000 0.779 113 L CB -0.422 41.457 42.059 -0.300 0.000 0.922 113 L HN 0.434 nan 8.230 nan 0.000 0.443 114 R N -0.229 120.204 120.500 -0.113 0.000 2.073 114 R HA -0.201 4.139 4.340 0.000 0.000 0.234 114 R C 1.998 178.298 176.300 0.000 0.000 1.134 114 R CA 1.961 58.060 56.100 -0.001 0.000 0.952 114 R CB -0.202 30.112 30.300 0.023 0.000 0.850 114 R HN 0.371 nan 8.270 nan 0.000 0.433 115 E N -0.487 119.693 120.200 -0.033 0.000 2.153 115 E HA -0.115 4.235 4.350 0.000 0.000 0.194 115 E C 1.875 178.459 176.600 -0.027 0.000 0.988 115 E CA 1.780 58.169 56.400 -0.018 0.000 0.811 115 E CB -0.050 29.634 29.700 -0.026 0.000 0.746 115 E HN 0.339 nan 8.360 nan 0.000 0.466 116 T N -0.061 114.436 114.554 -0.096 0.000 2.674 116 T HA -0.147 4.203 4.350 0.000 0.000 0.265 116 T C 1.216 175.912 174.700 -0.006 0.000 1.039 116 T CA 1.130 63.164 62.100 -0.109 0.000 1.150 116 T CB -0.356 68.363 68.868 -0.249 0.000 0.864 116 T HN 0.163 nan 8.240 nan 0.000 0.427 117 Y N 0.967 121.269 120.300 0.004 0.000 2.207 117 Y HA -0.016 4.534 4.550 0.000 0.000 0.287 117 Y C 2.245 178.152 175.900 0.011 0.000 1.156 117 Y CA -0.130 57.976 58.100 0.010 0.000 1.182 117 Y CB -0.889 37.579 38.460 0.012 0.000 0.979 117 Y HN 0.107 nan 8.280 nan 0.000 0.521 118 L N -0.486 120.836 121.223 0.164 0.000 2.012 118 L HA -0.209 4.131 4.340 0.000 0.000 0.210 118 L C 2.506 179.419 176.870 0.071 0.000 1.073 118 L CA 2.010 56.907 54.840 0.095 0.000 0.748 118 L CB -1.732 40.364 42.059 0.062 0.000 0.891 118 L HN 0.210 nan 8.230 nan 0.000 0.431 119 A N -0.688 122.168 122.820 0.060 0.000 1.858 119 A HA -0.174 4.146 4.320 0.000 0.000 0.216 119 A C 2.315 179.931 177.584 0.054 0.000 1.190 119 A CA 1.529 53.593 52.037 0.044 0.000 0.617 119 A CB -0.736 18.280 19.000 0.027 0.000 0.827 119 A HN 0.407 nan 8.150 nan 0.000 0.443 120 L N -1.450 119.820 121.223 0.078 0.000 2.191 120 L HA 0.022 4.362 4.340 0.000 0.000 0.212 120 L C 1.873 178.785 176.870 0.071 0.000 1.103 120 L CA 0.924 55.813 54.840 0.082 0.000 0.769 120 L CB -0.420 41.715 42.059 0.125 0.000 0.908 120 L HN 0.662 nan 8.230 nan 0.000 0.438 121 G N -0.745 108.100 108.800 0.075 0.000 2.144 121 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 121 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 121 G C 0.268 175.190 174.900 0.037 0.000 0.988 121 G CA 0.075 45.206 45.100 0.051 0.000 0.659 121 G HN 0.233 nan 8.290 nan 0.000 0.522 122 T N 3.372 117.953 114.554 0.046 0.000 2.851 122 T HA 0.477 4.827 4.350 0.000 0.000 0.298 122 T C -1.892 172.758 174.700 -0.084 0.000 0.977 122 T CA -0.265 61.804 62.100 -0.052 0.000 1.126 122 T CB 1.684 70.459 68.868 -0.156 0.000 0.916 122 T HN 0.210 nan 8.240 nan 0.000 0.529 123 P HA 0.201 nan 4.420 nan 0.000 0.277 123 P C 1.130 178.363 177.300 -0.111 0.000 1.354 123 P CA -0.260 62.801 63.100 -0.065 0.000 0.891 123 P CB 0.525 32.203 31.700 -0.036 0.000 1.058 124 G N 3.686 112.449 108.800 -0.063 0.000 2.475 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 124 G C 1.521 176.414 174.900 -0.012 0.000 1.125 124 G CA 1.016 46.100 45.100 -0.027 0.000 0.755 124 G HN 0.523 nan 8.290 nan 0.000 0.565 125 S N 0.315 116.012 115.700 -0.005 0.000 2.399 125 S HA -0.066 4.404 4.470 0.000 0.000 0.231 125 S C 2.381 176.973 174.600 -0.013 0.000 1.022 125 S CA 1.579 59.780 58.200 0.001 0.000 0.983 125 S CB -0.298 62.904 63.200 0.004 0.000 0.803 125 S HN 0.220 nan 8.310 nan 0.000 0.480 126 S N 1.122 116.803 115.700 -0.032 0.000 2.383 126 S HA 0.026 4.496 4.470 0.000 0.000 0.227 126 S C 1.923 176.492 174.600 -0.051 0.000 1.026 126 S CA 1.061 59.239 58.200 -0.037 0.000 0.981 126 S CB -0.435 62.745 63.200 -0.033 0.000 0.818 126 S HN 0.449 nan 8.310 nan 0.000 0.472 127 V N 1.992 121.859 119.914 -0.078 0.000 2.358 127 V HA -0.161 3.959 4.120 0.000 0.000 0.246 127 V C 2.630 178.725 176.094 0.001 0.000 1.047 127 V CA 1.601 63.864 62.300 -0.063 0.000 1.035 127 V CB -1.209 30.551 31.823 -0.105 0.000 0.658 127 V HN 0.518 nan 8.190 nan 0.000 0.452 128 A N -0.110 122.719 122.820 0.015 0.000 1.917 128 A HA -0.194 4.126 4.320 0.000 0.000 0.219 128 A C 2.405 180.001 177.584 0.020 0.000 1.182 128 A CA 2.244 54.303 52.037 0.036 0.000 0.633 128 A CB -0.758 18.263 19.000 0.035 0.000 0.819 128 A HN 0.342 nan 8.150 nan 0.000 0.448 129 V N -0.286 119.625 119.914 -0.004 0.000 2.407 129 V HA -0.164 3.956 4.120 0.000 0.000 0.248 129 V C 2.746 178.819 176.094 -0.035 0.000 1.055 129 V CA 1.907 64.195 62.300 -0.020 0.000 1.049 129 V CB -1.218 30.587 31.823 -0.031 0.000 0.662 129 V HN 0.638 nan 8.190 nan 0.000 0.455 130 G N -0.499 108.277 108.800 -0.041 0.000 2.408 130 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 130 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 130 G C 1.639 176.534 174.900 -0.008 0.000 1.150 130 G CA 1.098 46.163 45.100 -0.057 0.000 0.776 130 G HN 0.390 nan 8.290 nan 0.000 0.542 131 V N 1.540 121.480 119.914 0.043 0.000 2.427 131 V HA -0.038 4.082 4.120 0.000 0.000 0.248 131 V C 3.116 179.254 176.094 0.073 0.000 1.051 131 V CA 1.820 64.194 62.300 0.125 0.000 1.048 131 V CB -0.894 31.032 31.823 0.171 0.000 0.666 131 V HN 0.422 nan 8.190 nan 0.000 0.456 132 G N 0.006 108.817 108.800 0.019 0.000 2.440 132 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 132 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 132 G C 1.651 176.492 174.900 -0.097 0.000 1.154 132 G CA 0.768 45.848 45.100 -0.033 0.000 0.767 132 G HN 0.458 nan 8.290 nan 0.000 0.552 133 K N -0.219 120.133 120.400 -0.081 0.000 2.057 133 K HA 0.029 4.349 4.320 0.000 0.000 0.207 133 K C 2.647 179.166 176.600 -0.134 0.000 1.049 133 K CA 1.136 57.363 56.287 -0.100 0.000 0.931 133 K CB -0.292 32.154 32.500 -0.090 0.000 0.714 133 K HN 0.318 nan 8.250 nan 0.000 0.440 134 M N 0.924 120.455 119.600 -0.115 0.000 2.213 134 M HA -0.169 4.311 4.480 0.000 0.000 0.263 134 M C 2.352 178.378 176.300 -0.457 0.000 1.062 134 M CA 1.414 56.636 55.300 -0.129 0.000 1.105 134 M CB -0.295 32.352 32.600 0.078 0.000 1.385 134 M HN 0.109 nan 8.290 nan 0.000 0.417 135 K N 0.615 120.577 120.400 -0.729 0.000 1.985 135 K HA -0.185 4.135 4.320 0.000 0.000 0.210 135 K C 1.837 178.084 176.600 -0.588 0.000 1.047 135 K CA 1.423 56.976 56.287 -1.222 0.000 0.932 135 K CB 0.066 32.113 32.500 -0.755 0.000 0.716 135 K HN 0.108 nan 8.250 nan 0.000 0.439 136 E N 0.501 120.504 120.200 -0.327 0.000 2.085 136 E HA -0.199 4.151 4.350 0.000 0.000 0.194 136 E C 1.945 178.446 176.600 -0.165 0.000 0.994 136 E CA 1.363 57.646 56.400 -0.195 0.000 0.801 136 E CB -0.447 29.174 29.700 -0.131 0.000 0.743 136 E HN 0.468 nan 8.360 nan 0.000 0.453 137 A N 1.448 124.168 122.820 -0.166 0.000 1.877 137 A HA -0.105 4.215 4.320 0.000 0.000 0.216 137 A C 2.450 179.978 177.584 -0.094 0.000 1.186 137 A CA 2.383 54.355 52.037 -0.108 0.000 0.620 137 A CB -0.747 18.201 19.000 -0.086 0.000 0.822 137 A HN 0.282 nan 8.150 nan 0.000 0.443 138 A N -0.313 122.425 122.820 -0.136 0.000 1.902 138 A HA -0.062 4.258 4.320 0.000 0.000 0.217 138 A C 2.188 179.753 177.584 -0.031 0.000 1.181 138 A CA 1.553 53.560 52.037 -0.049 0.000 0.623 138 A CB -0.671 18.334 19.000 0.008 0.000 0.818 138 A HN 0.477 nan 8.150 nan 0.000 0.443 139 L N -0.827 120.343 121.223 -0.089 0.000 2.046 139 L HA -0.218 4.122 4.340 0.000 0.000 0.208 139 L C 3.078 179.932 176.870 -0.028 0.000 1.077 139 L CA 1.108 55.921 54.840 -0.045 0.000 0.747 139 L CB -0.521 41.494 42.059 -0.074 0.000 0.896 139 L HN 0.451 nan 8.230 nan 0.000 0.432 140 A N -0.025 122.771 122.820 -0.041 0.000 1.930 140 A HA -0.148 4.172 4.320 0.000 0.000 0.217 140 A C 2.206 179.783 177.584 -0.011 0.000 1.175 140 A CA 1.366 53.387 52.037 -0.026 0.000 0.627 140 A CB -0.566 18.414 19.000 -0.034 0.000 0.815 140 A HN 0.349 nan 8.150 nan 0.000 0.443 141 I N -0.664 119.902 120.570 -0.007 0.000 2.315 141 I HA -0.169 4.001 4.170 0.000 0.000 0.248 141 I C 2.222 178.349 176.117 0.017 0.000 1.117 141 I CA 0.764 62.068 61.300 0.006 0.000 1.404 141 I CB 0.001 38.009 38.000 0.012 0.000 1.071 141 I HN 0.150 nan 8.210 nan 0.000 0.419 142 V N 0.679 120.607 119.914 0.024 0.000 2.453 142 V HA -0.182 3.938 4.120 0.000 0.000 0.247 142 V C 1.695 177.803 176.094 0.023 0.000 1.048 142 V CA 1.494 63.815 62.300 0.034 0.000 1.049 142 V CB -0.619 31.234 31.823 0.050 0.000 0.672 142 V HN 0.447 nan 8.190 nan 0.000 0.457 143 N N 0.020 118.728 118.700 0.013 0.000 2.461 143 N HA -0.022 4.718 4.740 0.000 0.000 0.188 143 N C 0.513 176.027 175.510 0.006 0.000 1.134 143 N CA 0.170 53.224 53.050 0.008 0.000 0.878 143 N CB -0.288 38.199 38.487 0.001 0.000 0.972 143 N HN 0.429 nan 8.380 nan 0.000 0.456 144 D N 1.777 122.181 120.400 0.008 0.000 2.451 144 D HA -0.010 4.630 4.640 0.000 0.000 0.254 144 D C -1.490 174.815 176.300 0.008 0.000 1.204 144 D CA -1.237 52.766 54.000 0.006 0.000 0.896 144 D CB 1.198 42.003 40.800 0.008 0.000 1.136 144 D HN 0.128 nan 8.370 nan 0.000 0.499 145 P HA 0.112 nan 4.420 nan 0.000 0.241 145 P C -0.341 176.963 177.300 0.007 0.000 1.191 145 P CA 0.057 63.161 63.100 0.006 0.000 0.771 145 P CB 0.276 31.978 31.700 0.004 0.000 0.929 146 A N 0.056 122.880 122.820 0.007 0.000 2.316 146 A HA 0.564 4.884 4.320 0.000 0.000 0.284 146 A C 1.366 178.955 177.584 0.009 0.000 1.115 146 A CA 0.118 52.159 52.037 0.007 0.000 0.812 146 A CB -0.511 18.493 19.000 0.006 0.000 1.064 146 A HN 0.225 nan 8.150 nan 0.000 0.489 147 G N -0.139 108.667 108.800 0.009 0.000 2.258 147 G HA2 -0.209 3.751 3.960 0.000 0.000 0.274 147 G HA3 -0.209 3.751 3.960 0.000 0.000 0.274 147 G C -0.071 174.837 174.900 0.012 0.000 1.021 147 G CA 1.052 46.158 45.100 0.010 0.000 0.798 147 G HN 1.290 nan 8.290 nan 0.000 0.507 148 I N -0.936 119.641 120.570 0.012 0.000 2.994 148 I HA 0.472 4.642 4.170 0.000 0.000 0.306 148 I C 0.253 176.377 176.117 0.012 0.000 1.195 148 I CA -0.844 60.464 61.300 0.014 0.000 1.001 148 I CB 1.771 39.780 38.000 0.016 0.000 1.244 148 I HN -0.009 nan 8.210 nan 0.000 0.437 149 T N 6.449 121.011 114.554 0.012 0.000 2.853 149 T HA 0.212 4.562 4.350 0.000 0.000 0.298 149 T C -2.344 172.362 174.700 0.010 0.000 0.978 149 T CA -0.399 61.708 62.100 0.011 0.000 1.152 149 T CB -0.058 68.816 68.868 0.011 0.000 0.914 149 T HN 0.305 nan 8.240 nan 0.000 0.539 150 P HA 0.458 nan 4.420 nan 0.000 0.266 150 P C 0.148 177.452 177.300 0.007 0.000 1.195 150 P CA 0.043 63.147 63.100 0.007 0.000 0.768 150 P CB 0.510 32.213 31.700 0.006 0.000 0.838 151 G N 0.622 109.426 108.800 0.007 0.000 2.338 151 G HA2 0.331 4.291 3.960 0.000 0.000 0.295 151 G HA3 0.331 4.291 3.960 0.000 0.000 0.295 151 G C -2.060 172.844 174.900 0.006 0.000 1.461 151 G CA -0.678 44.426 45.100 0.006 0.000 0.817 151 G HN 0.477 nan 8.290 nan 0.000 0.556 152 D N -0.790 119.613 120.400 0.005 0.000 2.295 152 D HA 0.498 5.138 4.640 0.000 0.000 0.248 152 D C 0.622 176.924 176.300 0.004 0.000 1.154 152 D CA -0.254 53.748 54.000 0.003 0.000 0.857 152 D CB 0.891 41.692 40.800 0.001 0.000 1.117 152 D HN 0.359 nan 8.370 nan 0.000 0.468 153 C N 2.884 122.187 119.300 0.005 0.000 2.976 153 C HA 0.117 4.577 4.460 0.000 0.000 0.274 153 C C 2.092 177.084 174.990 0.004 0.000 1.487 153 C CA 0.046 59.069 59.018 0.008 0.000 1.789 153 C CB -1.426 26.322 27.740 0.014 0.000 2.771 153 C HN 0.742 nan 8.230 nan 0.000 0.551 154 S N 1.531 117.230 115.700 -0.001 0.000 2.383 154 S HA -0.105 4.365 4.470 0.000 0.000 0.227 154 S C 2.028 176.622 174.600 -0.010 0.000 1.026 154 S CA 1.332 59.529 58.200 -0.005 0.000 0.981 154 S CB -0.310 62.886 63.200 -0.007 0.000 0.818 154 S HN 0.629 nan 8.310 nan 0.000 0.472 155 A N 1.982 124.795 122.820 -0.010 0.000 1.877 155 A HA 0.068 4.388 4.320 0.000 0.000 0.216 155 A C 2.221 179.793 177.584 -0.021 0.000 1.186 155 A CA 1.518 53.544 52.037 -0.017 0.000 0.620 155 A CB -0.931 18.060 19.000 -0.016 0.000 0.822 155 A HN 0.449 nan 8.150 nan 0.000 0.443 156 L N -0.124 121.094 121.223 -0.008 0.000 1.989 156 L HA -0.119 4.221 4.340 0.000 0.000 0.211 156 L C 2.845 179.715 176.870 0.000 0.000 1.071 156 L CA 2.239 57.079 54.840 0.001 0.000 0.749 156 L CB -1.100 40.970 42.059 0.019 0.000 0.890 156 L HN 0.387 nan 8.230 nan 0.000 0.431 157 A N -2.046 120.778 122.820 0.006 0.000 1.948 157 A HA -0.269 4.051 4.320 0.000 0.000 0.220 157 A C 2.550 180.129 177.584 -0.009 0.000 1.177 157 A CA 2.175 54.219 52.037 0.011 0.000 0.636 157 A CB -1.034 17.969 19.000 0.005 0.000 0.815 157 A HN 0.502 nan 8.150 nan 0.000 0.449 158 S N -1.162 114.521 115.700 -0.028 0.000 2.368 158 S HA -0.170 4.300 4.470 0.000 0.000 0.224 158 S C 2.047 176.588 174.600 -0.099 0.000 1.029 158 S CA 1.474 59.645 58.200 -0.048 0.000 0.988 158 S CB -0.267 62.907 63.200 -0.044 0.000 0.838 158 S HN 0.741 nan 8.310 nan 0.000 0.462 159 E N 0.480 120.605 120.200 -0.126 0.000 2.051 159 E HA -0.146 4.204 4.350 0.000 0.000 0.192 159 E C 1.987 178.320 176.600 -0.445 0.000 0.991 159 E CA 1.424 57.660 56.400 -0.273 0.000 0.799 159 E CB -0.259 29.332 29.700 -0.182 0.000 0.748 159 E HN 0.559 nan 8.360 nan 0.000 0.449 160 I N 1.167 121.639 120.570 -0.163 0.000 2.208 160 I HA -0.289 3.881 4.170 0.000 0.000 0.245 160 I C 2.637 178.833 176.117 0.132 0.000 1.097 160 I CA 1.129 62.446 61.300 0.027 0.000 1.363 160 I CB -0.396 37.711 38.000 0.179 0.000 1.051 160 I HN 0.212 nan 8.210 nan 0.000 0.413 161 A N 0.921 123.790 122.820 0.083 0.000 1.940 161 A HA -0.144 4.176 4.320 0.000 0.000 0.219 161 A C 2.442 180.083 177.584 0.094 0.000 1.176 161 A CA 1.895 54.009 52.037 0.128 0.000 0.631 161 A CB -1.421 17.598 19.000 0.030 0.000 0.814 161 A HN 0.481 nan 8.150 nan 0.000 0.446 162 G N -1.513 107.242 108.800 -0.075 0.000 2.422 162 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 162 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 162 G C 1.405 176.306 174.900 0.002 0.000 1.146 162 G CA 1.220 46.263 45.100 -0.094 0.000 0.769 162 G HN 0.528 nan 8.290 nan 0.000 0.547 163 Y N -0.178 120.157 120.300 0.059 0.000 2.200 163 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 163 Y C 2.469 178.347 175.900 -0.037 0.000 1.137 163 Y CA -0.095 57.993 58.100 -0.020 0.000 1.163 163 Y CB -0.958 37.443 38.460 -0.099 0.000 0.988 163 Y HN 0.172 nan 8.280 nan 0.000 0.518 164 F N 0.654 120.705 119.950 0.168 0.000 2.102 164 F HA -0.195 4.332 4.527 0.000 0.000 0.298 164 F C 2.096 177.939 175.800 0.071 0.000 1.105 164 F CA 1.684 59.744 58.000 0.101 0.000 1.239 164 F CB -0.509 38.529 39.000 0.063 0.000 0.991 164 F HN 0.005 nan 8.300 nan 0.000 0.474 165 D N -0.466 120.080 120.400 0.244 0.000 2.178 165 D HA -0.171 4.469 4.640 0.000 0.000 0.201 165 D C 2.270 178.637 176.300 0.112 0.000 0.980 165 D CA 0.921 55.006 54.000 0.141 0.000 0.842 165 D CB -0.297 40.558 40.800 0.092 0.000 0.948 165 D HN 0.088 nan 8.370 nan 0.000 0.472 166 R N 1.113 121.684 120.500 0.118 0.000 2.066 166 R HA -0.027 4.313 4.340 0.000 0.000 0.232 166 R C 2.018 178.365 176.300 0.079 0.000 1.131 166 R CA 1.789 57.946 56.100 0.095 0.000 0.955 166 R CB -0.664 29.709 30.300 0.121 0.000 0.851 166 R HN 0.053 nan 8.270 nan 0.000 0.432 167 A N 0.505 123.374 122.820 0.083 0.000 1.883 167 A HA -0.063 4.257 4.320 0.000 0.000 0.217 167 A C 2.401 180.035 177.584 0.085 0.000 1.186 167 A CA 1.861 53.936 52.037 0.064 0.000 0.624 167 A CB -1.214 17.815 19.000 0.048 0.000 0.822 167 A HN 0.525 nan 8.150 nan 0.000 0.444 168 A N -0.639 122.246 122.820 0.108 0.000 2.070 168 A HA 0.208 4.528 4.320 0.000 0.000 0.220 168 A C 2.279 179.907 177.584 0.075 0.000 1.159 168 A CA 1.905 54.000 52.037 0.096 0.000 0.656 168 A CB -0.638 18.421 19.000 0.099 0.000 0.800 168 A HN 1.032 nan 8.150 nan 0.000 0.453 169 A N -0.779 122.082 122.820 0.068 0.000 2.030 169 A HA 0.462 4.782 4.320 0.000 0.000 0.215 169 A C 2.264 179.878 177.584 0.051 0.000 1.164 169 A CA 1.157 53.227 52.037 0.054 0.000 0.697 169 A CB -0.559 18.470 19.000 0.049 0.000 0.827 169 A HN 0.898 nan 8.150 nan 0.000 0.457 170 A N -0.047 122.804 122.820 0.051 0.000 2.119 170 A HA 0.147 4.467 4.320 0.000 0.000 0.217 170 A C 1.921 179.537 177.584 0.054 0.000 1.153 170 A CA 1.736 53.796 52.037 0.038 0.000 0.692 170 A CB -0.570 18.441 19.000 0.018 0.000 0.799 170 A HN 1.123 nan 8.150 nan 0.000 0.458 171 V N -4.657 115.312 119.914 0.092 0.000 3.645 171 V HA 0.272 4.392 4.120 0.000 0.000 0.275 171 V C 0.981 177.152 176.094 0.130 0.000 1.356 171 V CA 0.445 62.841 62.300 0.160 0.000 1.051 171 V CB -0.316 31.670 31.823 0.271 0.000 0.828 171 V HN 0.202 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.750 115.700 0.083 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.235 58.200 0.059 0.000 1.107 172 S CB 0.000 63.227 63.200 0.045 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517