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 3dbj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN ASDVQGKYLD TAAMEKLKAY FATGELRVRA ASVISANAAN DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XXXXMYTTRR YAACIRDLDY YLRYATYAML DATA SEQUENCE AGDPSILDER VLNGLKETYN SLGVPIAATV QAIQAMKEVT ASLVGADAGK DATA SEQUENCE XXXXXXXXXX EMGIYFDYIC SGLS 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 Q N 1.889 121.658 119.800 -0.052 0.000 2.387 2 Q HA 0.597 4.937 4.340 0.001 0.000 0.273 2 Q C -1.506 174.435 176.000 -0.098 0.000 1.089 2 Q CA -0.918 54.842 55.803 -0.073 0.000 0.824 2 Q CB 2.860 31.561 28.738 -0.063 0.000 1.367 2 Q HN 0.661 nan 8.270 nan 0.000 0.443 3 D N -0.207 120.109 120.400 -0.140 0.000 2.533 3 D HA 0.361 5.002 4.640 0.001 0.000 0.247 3 D C 0.376 176.511 176.300 -0.275 0.000 1.056 3 D CA -0.612 53.269 54.000 -0.199 0.000 1.054 3 D CB 1.175 41.840 40.800 -0.225 0.000 1.400 3 D HN 0.534 nan 8.370 nan 0.000 0.533 4 A N 0.366 122.947 122.820 -0.399 0.000 1.927 4 A HA -0.199 4.122 4.320 0.001 0.000 0.220 4 A C 2.139 179.461 177.584 -0.437 0.000 1.185 4 A CA 1.602 53.385 52.037 -0.425 0.000 0.639 4 A CB -0.916 17.742 19.000 -0.570 0.000 0.820 4 A HN 0.620 nan 8.150 nan 0.000 0.451 5 I N -1.377 118.846 120.570 -0.577 0.000 2.141 5 I HA -0.167 4.003 4.170 0.001 0.000 0.236 5 I C 2.524 178.510 176.117 -0.218 0.000 1.071 5 I CA 1.660 62.728 61.300 -0.387 0.000 1.345 5 I CB -0.973 36.793 38.000 -0.391 0.000 1.066 5 I HN 0.205 nan 8.210 nan 0.000 0.406 6 T N 1.147 115.587 114.554 -0.190 0.000 2.822 6 T HA -0.207 4.143 4.350 0.001 0.000 0.270 6 T C 1.904 176.539 174.700 -0.108 0.000 1.064 6 T CA 1.390 63.418 62.100 -0.121 0.000 1.131 6 T CB -0.314 68.491 68.868 -0.105 0.000 0.858 6 T HN 0.492 nan 8.240 nan 0.000 0.483 7 A N 0.837 123.579 122.820 -0.131 0.000 1.873 7 A HA -0.014 4.307 4.320 0.001 0.000 0.215 7 A C 2.575 180.108 177.584 -0.085 0.000 1.186 7 A CA 1.272 53.249 52.037 -0.101 0.000 0.616 7 A CB -0.877 18.057 19.000 -0.111 0.000 0.823 7 A HN 0.367 nan 8.150 nan 0.000 0.442 8 V N 0.755 120.609 119.914 -0.101 0.000 2.287 8 V HA -0.292 3.828 4.120 0.001 0.000 0.248 8 V C 2.507 178.568 176.094 -0.054 0.000 1.053 8 V CA 2.054 64.311 62.300 -0.073 0.000 1.027 8 V CB -0.889 30.886 31.823 -0.080 0.000 0.646 8 V HN 0.739 nan 8.190 nan 0.000 0.447 9 I N 0.172 120.706 120.570 -0.059 0.000 2.226 9 I HA -0.234 3.936 4.170 0.001 0.000 0.245 9 I C 2.344 178.433 176.117 -0.047 0.000 1.100 9 I CA 2.019 63.290 61.300 -0.048 0.000 1.374 9 I CB -0.405 37.565 38.000 -0.049 0.000 1.057 9 I HN 0.277 nan 8.210 nan 0.000 0.413 10 N N 1.920 120.590 118.700 -0.050 0.000 2.104 10 N HA -0.161 4.580 4.740 0.001 0.000 0.190 10 N C 1.919 177.408 175.510 -0.035 0.000 1.024 10 N CA 1.935 54.959 53.050 -0.043 0.000 0.853 10 N CB -0.577 37.885 38.487 -0.043 0.000 1.008 10 N HN 0.619 nan 8.380 nan 0.000 0.424 11 A N -0.427 122.373 122.820 -0.034 0.000 2.015 11 A HA 0.009 4.330 4.320 0.001 0.000 0.219 11 A C 2.365 179.937 177.584 -0.020 0.000 1.163 11 A CA 1.397 53.419 52.037 -0.025 0.000 0.646 11 A CB -0.354 18.632 19.000 -0.024 0.000 0.806 11 A HN 0.238 nan 8.150 nan 0.000 0.448 12 S N -0.879 114.807 115.700 -0.023 0.000 2.446 12 S HA -0.059 4.411 4.470 0.001 0.000 0.225 12 S C 1.587 176.171 174.600 -0.027 0.000 1.016 12 S CA 0.996 59.186 58.200 -0.016 0.000 0.943 12 S CB -0.171 63.022 63.200 -0.012 0.000 0.786 12 S HN 0.757 nan 8.310 nan 0.000 0.508 13 D N 1.084 121.461 120.400 -0.039 0.000 2.234 13 D HA -0.043 4.598 4.640 0.001 0.000 0.205 13 D C 1.605 177.885 176.300 -0.034 0.000 0.962 13 D CA 0.604 54.576 54.000 -0.048 0.000 0.855 13 D CB 0.125 40.893 40.800 -0.054 0.000 0.951 13 D HN 0.173 nan 8.370 nan 0.000 0.500 14 V N 0.164 120.063 119.914 -0.025 0.000 2.626 14 V HA -0.147 3.973 4.120 0.001 0.000 0.252 14 V C 2.043 178.129 176.094 -0.012 0.000 1.067 14 V CA 1.386 63.675 62.300 -0.018 0.000 1.081 14 V CB -0.503 31.311 31.823 -0.015 0.000 0.686 14 V HN 0.272 nan 8.190 nan 0.000 0.468 15 Q N -0.451 119.343 119.800 -0.010 0.000 2.384 15 Q HA 0.273 4.613 4.340 0.001 0.000 0.207 15 Q C 1.855 177.856 176.000 0.002 0.000 0.904 15 Q CA 0.642 56.444 55.803 -0.001 0.000 0.933 15 Q CB 0.809 29.550 28.738 0.004 0.000 1.077 15 Q HN 0.722 nan 8.270 nan 0.000 0.522 16 G N 1.587 110.381 108.800 -0.010 0.000 2.199 16 G HA2 -0.286 3.674 3.960 0.001 0.000 0.254 16 G HA3 -0.286 3.674 3.960 0.001 0.000 0.254 16 G C 0.017 174.919 174.900 0.005 0.000 0.982 16 G CA 0.088 45.181 45.100 -0.012 0.000 0.632 16 G HN 0.205 nan 8.290 nan 0.000 0.529 17 K N -0.173 120.242 120.400 0.026 0.000 2.258 17 K HA 0.478 4.798 4.320 0.001 0.000 0.264 17 K C 0.215 176.861 176.600 0.077 0.000 1.007 17 K CA -0.507 55.830 56.287 0.083 0.000 0.941 17 K CB 0.563 33.105 32.500 0.070 0.000 0.966 17 K HN 0.175 nan 8.250 nan 0.000 0.480 18 Y N 0.993 121.295 120.300 0.003 0.000 2.281 18 Y HA 0.044 4.594 4.550 -0.000 0.000 0.337 18 Y C 0.768 176.671 175.900 0.006 0.000 1.304 18 Y CA -0.350 57.753 58.100 0.004 0.000 1.465 18 Y CB 0.412 38.876 38.460 0.006 0.000 1.350 18 Y HN 0.315 nan 8.280 nan 0.000 0.575 19 L N 2.990 124.309 121.223 0.160 0.000 2.700 19 L HA -0.107 4.234 4.340 0.001 0.000 0.272 19 L C 0.576 177.503 176.870 0.094 0.000 1.176 19 L CA 0.333 55.231 54.840 0.095 0.000 0.961 19 L CB -0.463 41.647 42.059 0.085 0.000 1.249 19 L HN 0.625 nan 8.230 nan 0.000 0.487 20 D N 1.923 122.363 120.400 0.067 0.000 2.372 20 D HA -0.052 4.589 4.640 0.001 0.000 0.243 20 D C 1.111 177.438 176.300 0.045 0.000 1.297 20 D CA 0.126 54.158 54.000 0.054 0.000 0.958 20 D CB 1.272 42.095 40.800 0.038 0.000 1.114 20 D HN 0.525 nan 8.370 nan 0.000 0.496 21 T N -0.156 114.418 114.554 0.035 0.000 2.770 21 T HA -0.044 4.307 4.350 0.001 0.000 0.263 21 T C 1.680 176.398 174.700 0.030 0.000 1.039 21 T CA 1.822 63.941 62.100 0.031 0.000 1.142 21 T CB -0.296 68.586 68.868 0.024 0.000 0.868 21 T HN 0.421 nan 8.240 nan 0.000 0.435 22 A N 0.813 123.648 122.820 0.025 0.000 1.969 22 A HA 0.335 4.656 4.320 0.001 0.000 0.218 22 A C 2.652 180.250 177.584 0.022 0.000 1.169 22 A CA 1.772 53.822 52.037 0.022 0.000 0.635 22 A CB -1.093 17.916 19.000 0.016 0.000 0.810 22 A HN 0.632 nan 8.150 nan 0.000 0.445 23 A N -0.674 122.160 122.820 0.024 0.000 1.902 23 A HA -0.116 4.205 4.320 0.001 0.000 0.217 23 A C 2.142 179.745 177.584 0.032 0.000 1.181 23 A CA 1.810 53.859 52.037 0.020 0.000 0.623 23 A CB -0.492 18.521 19.000 0.021 0.000 0.818 23 A HN 0.408 nan 8.150 nan 0.000 0.443 24 M N -0.270 119.358 119.600 0.047 0.000 2.267 24 M HA -0.165 4.316 4.480 0.001 0.000 0.263 24 M C 1.829 178.174 176.300 0.075 0.000 1.063 24 M CA 1.495 56.836 55.300 0.067 0.000 1.090 24 M CB -1.135 31.504 32.600 0.065 0.000 1.392 24 M HN 0.567 nan 8.290 nan 0.000 0.422 25 E N -0.202 120.032 120.200 0.056 0.000 2.051 25 E HA -0.126 4.225 4.350 0.001 0.000 0.189 25 E C 2.007 178.640 176.600 0.054 0.000 0.979 25 E CA 0.743 57.178 56.400 0.058 0.000 0.803 25 E CB 0.003 29.728 29.700 0.042 0.000 0.761 25 E HN 0.477 nan 8.360 nan 0.000 0.451 26 K N 0.846 121.264 120.400 0.030 0.000 2.074 26 K HA -0.169 4.151 4.320 0.001 0.000 0.209 26 K C 2.184 178.786 176.600 0.004 0.000 1.048 26 K CA 1.161 57.456 56.287 0.013 0.000 0.926 26 K CB -0.229 32.262 32.500 -0.015 0.000 0.713 26 K HN 0.119 nan 8.250 nan 0.000 0.444 27 L N 0.920 122.142 121.223 -0.003 0.000 2.131 27 L HA -0.206 4.135 4.340 0.001 0.000 0.210 27 L C 2.256 179.162 176.870 0.061 0.000 1.092 27 L CA 1.355 56.161 54.840 -0.056 0.000 0.759 27 L CB -0.345 41.744 42.059 0.050 0.000 0.903 27 L HN 0.163 nan 8.230 nan 0.000 0.435 28 K N 0.170 120.678 120.400 0.179 0.000 2.007 28 K HA -0.071 4.249 4.320 0.001 0.000 0.206 28 K C 2.336 179.039 176.600 0.173 0.000 1.047 28 K CA 1.179 57.617 56.287 0.251 0.000 0.937 28 K CB -0.349 32.249 32.500 0.162 0.000 0.718 28 K HN 0.217 nan 8.250 nan 0.000 0.438 29 A N 1.317 124.199 122.820 0.104 0.000 1.869 29 A HA -0.281 4.040 4.320 0.001 0.000 0.218 29 A C 2.145 179.774 177.584 0.076 0.000 1.203 29 A CA 1.967 54.051 52.037 0.078 0.000 0.638 29 A CB -1.133 17.904 19.000 0.062 0.000 0.831 29 A HN 0.455 nan 8.150 nan 0.000 0.450 30 Y N -0.586 119.665 120.300 -0.082 0.000 2.053 30 Y HA -0.281 4.269 4.550 0.001 0.000 0.277 30 Y C 2.113 177.958 175.900 -0.092 0.000 1.159 30 Y CA 2.057 60.069 58.100 -0.145 0.000 1.125 30 Y CB -0.801 37.476 38.460 -0.306 0.000 0.969 30 Y HN 0.314 nan 8.280 nan 0.000 0.492 31 F N -0.162 119.808 119.950 0.034 0.000 2.120 31 F HA -0.327 4.201 4.527 0.000 0.000 0.300 31 F C 2.591 178.325 175.800 -0.110 0.000 1.095 31 F CA 0.967 58.928 58.000 -0.064 0.000 1.249 31 F CB -0.655 38.368 39.000 0.038 0.000 0.995 31 F HN 0.218 nan 8.300 nan 0.000 0.480 32 A N -1.146 121.745 122.820 0.119 0.000 1.969 32 A HA -0.210 4.111 4.320 0.001 0.000 0.218 32 A C 2.095 179.670 177.584 -0.015 0.000 1.169 32 A CA 2.109 54.176 52.037 0.050 0.000 0.635 32 A CB -1.055 17.976 19.000 0.052 0.000 0.810 32 A HN 0.348 nan 8.150 nan 0.000 0.445 33 T N -1.412 113.097 114.554 -0.073 0.000 3.100 33 T HA 0.222 4.572 4.350 0.001 0.000 0.253 33 T C 1.724 176.324 174.700 -0.166 0.000 1.118 33 T CA 1.264 63.304 62.100 -0.099 0.000 1.058 33 T CB -0.543 68.276 68.868 -0.082 0.000 0.953 33 T HN 0.440 nan 8.240 nan 0.000 0.515 34 G N 1.601 110.251 108.800 -0.250 0.000 2.719 34 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 34 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 34 G C 1.304 176.131 174.900 -0.120 0.000 1.234 34 G CA 1.316 46.263 45.100 -0.256 0.000 0.788 34 G HN 0.617 nan 8.290 nan 0.000 0.619 35 E N 0.335 120.496 120.200 -0.064 0.000 2.055 35 E HA -0.260 4.090 4.350 0.001 0.000 0.209 35 E C 2.529 179.111 176.600 -0.030 0.000 1.036 35 E CA 1.613 57.992 56.400 -0.035 0.000 0.849 35 E CB -0.459 29.229 29.700 -0.020 0.000 0.767 35 E HN 0.496 nan 8.360 nan 0.000 0.461 36 L N 0.427 121.633 121.223 -0.028 0.000 2.197 36 L HA -0.229 4.112 4.340 0.001 0.000 0.215 36 L C 2.070 178.932 176.870 -0.013 0.000 1.095 36 L CA 1.807 56.638 54.840 -0.014 0.000 0.764 36 L CB -0.352 41.701 42.059 -0.009 0.000 0.897 36 L HN -0.020 nan 8.230 nan 0.000 0.436 37 R N 0.173 120.654 120.500 -0.031 0.000 2.057 37 R HA -0.003 4.337 4.340 0.001 0.000 0.229 37 R C 2.283 178.576 176.300 -0.013 0.000 1.136 37 R CA 1.593 57.679 56.100 -0.023 0.000 0.952 37 R CB -0.796 29.474 30.300 -0.049 0.000 0.848 37 R HN 0.427 nan 8.270 nan 0.000 0.430 38 V N 1.494 121.397 119.914 -0.019 0.000 2.332 38 V HA -0.266 3.854 4.120 0.001 0.000 0.248 38 V C 2.574 178.668 176.094 -0.000 0.000 1.055 38 V CA 1.908 64.205 62.300 -0.006 0.000 1.038 38 V CB -0.733 31.086 31.823 -0.007 0.000 0.651 38 V HN 0.342 nan 8.190 nan 0.000 0.450 39 R N 0.586 121.085 120.500 -0.002 0.000 2.080 39 R HA -0.196 4.144 4.340 0.001 0.000 0.236 39 R C 2.362 178.667 176.300 0.009 0.000 1.137 39 R CA 1.908 58.011 56.100 0.003 0.000 0.943 39 R CB -0.549 29.752 30.300 0.003 0.000 0.846 39 R HN 0.472 nan 8.270 nan 0.000 0.431 40 A N 0.803 123.629 122.820 0.010 0.000 1.908 40 A HA -0.130 4.190 4.320 0.001 0.000 0.218 40 A C 2.400 179.994 177.584 0.016 0.000 1.181 40 A CA 1.828 53.876 52.037 0.018 0.000 0.627 40 A CB -0.847 18.167 19.000 0.024 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.503 122.322 122.820 0.009 0.000 1.883 41 A HA -0.136 4.184 4.320 0.001 0.000 0.217 41 A C 2.457 180.046 177.584 0.009 0.000 1.186 41 A CA 2.257 54.297 52.037 0.005 0.000 0.624 41 A CB -1.024 17.982 19.000 0.009 0.000 0.822 41 A HN 0.467 nan 8.150 nan 0.000 0.444 42 S N -0.572 115.134 115.700 0.010 0.000 2.370 42 S HA -0.152 4.318 4.470 0.001 0.000 0.226 42 S C 1.917 176.524 174.600 0.012 0.000 1.033 42 S CA 1.490 59.696 58.200 0.011 0.000 1.011 42 S CB -0.548 62.658 63.200 0.010 0.000 0.852 42 S HN 0.369 nan 8.310 nan 0.000 0.457 43 V N 3.161 123.085 119.914 0.015 0.000 2.261 43 V HA -0.181 3.939 4.120 0.001 0.000 0.246 43 V C 2.003 178.111 176.094 0.023 0.000 1.047 43 V CA 1.832 64.144 62.300 0.020 0.000 1.015 43 V CB -0.876 30.962 31.823 0.025 0.000 0.642 43 V HN 0.618 nan 8.190 nan 0.000 0.446 44 I N -1.230 119.356 120.570 0.026 0.000 3.241 44 I HA -0.057 4.114 4.170 0.001 0.000 0.280 44 I C 2.203 178.329 176.117 0.015 0.000 1.320 44 I CA 1.330 62.649 61.300 0.032 0.000 1.413 44 I CB -0.539 37.484 38.000 0.039 0.000 1.060 44 I HN 0.243 nan 8.210 nan 0.000 0.500 45 S N 1.012 116.717 115.700 0.008 0.000 2.483 45 S HA 0.260 4.730 4.470 0.001 0.000 0.221 45 S C 2.132 176.736 174.600 0.005 0.000 1.030 45 S CA 0.714 58.915 58.200 0.001 0.000 0.925 45 S CB 0.114 63.315 63.200 0.002 0.000 0.795 45 S HN 0.566 nan 8.310 nan 0.000 0.511 46 A N 1.889 124.715 122.820 0.010 0.000 1.970 46 A HA 0.116 4.436 4.320 0.001 0.000 0.216 46 A C 1.700 179.292 177.584 0.013 0.000 1.170 46 A CA 0.975 53.019 52.037 0.011 0.000 0.645 46 A CB -0.313 18.695 19.000 0.012 0.000 0.816 46 A HN 0.592 nan 8.150 nan 0.000 0.447 47 N N -0.119 118.592 118.700 0.019 0.000 2.236 47 N HA 0.172 4.913 4.740 0.001 0.000 0.196 47 N C 1.548 177.073 175.510 0.025 0.000 1.114 47 N CA 0.748 53.812 53.050 0.023 0.000 0.859 47 N CB 0.171 38.675 38.487 0.029 0.000 0.982 47 N HN 0.417 nan 8.380 nan 0.000 0.493 48 A N 1.370 124.202 122.820 0.019 0.000 1.958 48 A HA -0.178 4.142 4.320 0.001 0.000 0.221 48 A C 2.328 179.926 177.584 0.022 0.000 1.178 48 A CA 2.139 54.189 52.037 0.021 0.000 0.642 48 A CB -0.412 18.589 19.000 0.002 0.000 0.816 48 A HN 0.335 nan 8.150 nan 0.000 0.453 49 A N -0.298 122.531 122.820 0.014 0.000 1.903 49 A HA -0.075 4.245 4.320 0.001 0.000 0.213 49 A C 1.859 179.455 177.584 0.020 0.000 1.185 49 A CA 1.266 53.310 52.037 0.011 0.000 0.628 49 A CB -0.447 18.556 19.000 0.006 0.000 0.830 49 A HN 0.545 nan 8.150 nan 0.000 0.446 50 N N 0.624 119.338 118.700 0.022 0.000 2.223 50 N HA -0.077 4.663 4.740 0.001 0.000 0.185 50 N C 1.391 176.919 175.510 0.030 0.000 1.016 50 N CA 1.251 54.316 53.050 0.026 0.000 0.863 50 N CB -0.451 38.050 38.487 0.024 0.000 0.983 50 N HN 0.547 nan 8.380 nan 0.000 0.429 51 I N 0.600 121.192 120.570 0.037 0.000 3.241 51 I HA -0.105 4.065 4.170 0.001 0.000 0.280 51 I C 1.275 177.419 176.117 0.045 0.000 1.320 51 I CA 0.332 61.660 61.300 0.047 0.000 1.413 51 I CB 0.094 38.137 38.000 0.073 0.000 1.060 51 I HN -0.087 nan 8.210 nan 0.000 0.500 52 V N -0.506 119.430 119.914 0.036 0.000 3.013 52 V HA -0.032 4.088 4.120 0.001 0.000 0.238 52 V C 2.282 178.387 176.094 0.018 0.000 1.161 52 V CA 0.495 62.812 62.300 0.029 0.000 1.170 52 V CB -0.230 31.607 31.823 0.024 0.000 0.917 52 V HN 0.209 nan 8.190 nan 0.000 0.478 53 K N 0.798 121.213 120.400 0.025 0.000 2.000 53 K HA -0.276 4.045 4.320 0.001 0.000 0.218 53 K C 2.138 178.756 176.600 0.030 0.000 1.053 53 K CA 2.468 58.774 56.287 0.032 0.000 0.946 53 K CB -0.198 32.323 32.500 0.036 0.000 0.723 53 K HN 0.546 nan 8.250 nan 0.000 0.446 54 E N -0.127 120.089 120.200 0.027 0.000 2.070 54 E HA -0.246 4.105 4.350 0.001 0.000 0.197 54 E C 2.000 178.609 176.600 0.015 0.000 1.004 54 E CA 1.283 57.698 56.400 0.024 0.000 0.805 54 E CB -0.217 29.495 29.700 0.020 0.000 0.744 54 E HN 0.407 nan 8.360 nan 0.000 0.451 55 A N 1.112 123.934 122.820 0.004 0.000 1.892 55 A HA -0.197 4.124 4.320 0.001 0.000 0.218 55 A C 2.574 180.153 177.584 -0.009 0.000 1.188 55 A CA 1.607 53.637 52.037 -0.011 0.000 0.631 55 A CB -0.920 18.067 19.000 -0.021 0.000 0.822 55 A HN 0.139 nan 8.150 nan 0.000 0.447 56 V N -0.188 119.720 119.914 -0.010 0.000 2.287 56 V HA -0.302 3.819 4.120 0.001 0.000 0.248 56 V C 3.081 179.175 176.094 0.001 0.000 1.053 56 V CA 2.185 64.468 62.300 -0.028 0.000 1.027 56 V CB -1.253 30.540 31.823 -0.051 0.000 0.646 56 V HN 0.652 nan 8.190 nan 0.000 0.447 57 A N -0.590 122.248 122.820 0.030 0.000 1.940 57 A HA -0.285 4.036 4.320 0.001 0.000 0.219 57 A C 2.324 179.949 177.584 0.068 0.000 1.176 57 A CA 2.250 54.328 52.037 0.068 0.000 0.631 57 A CB -0.474 18.575 19.000 0.082 0.000 0.814 57 A HN 0.558 nan 8.150 nan 0.000 0.446 58 K N -0.361 120.062 120.400 0.038 0.000 2.228 58 K HA -0.067 4.253 4.320 0.001 0.000 0.202 58 K C 1.728 178.342 176.600 0.023 0.000 1.051 58 K CA 1.538 57.842 56.287 0.029 0.000 0.960 58 K CB 0.009 32.516 32.500 0.011 0.000 0.743 58 K HN 0.630 nan 8.250 nan 0.000 0.458 59 S N -1.310 114.398 115.700 0.014 0.000 2.727 59 S HA 0.150 4.620 4.470 0.001 0.000 0.249 59 S C 1.560 176.162 174.600 0.003 0.000 1.079 59 S CA -0.517 57.686 58.200 0.006 0.000 0.912 59 S CB 0.063 63.258 63.200 -0.009 0.000 0.861 59 S HN 0.160 nan 8.310 nan 0.000 0.484 60 L N 1.086 122.303 121.223 -0.010 0.000 2.425 60 L HA 0.442 4.783 4.340 0.001 0.000 0.215 60 L C 0.680 177.540 176.870 -0.016 0.000 1.065 60 L CA 0.129 54.952 54.840 -0.029 0.000 0.842 60 L CB -0.204 41.805 42.059 -0.082 0.000 1.033 60 L HN 0.187 nan 8.230 nan 0.000 0.474 61 L N -0.628 120.595 121.223 -0.001 0.000 2.476 61 L HA 0.039 4.380 4.340 0.001 0.000 0.255 61 L C 0.228 177.143 176.870 0.076 0.000 1.218 61 L CA -0.328 54.495 54.840 -0.028 0.000 0.819 61 L CB -0.211 41.797 42.059 -0.084 0.000 1.119 61 L HN 0.149 nan 8.230 nan 0.000 0.485 62 Y N -0.592 119.743 120.300 0.059 0.000 3.152 62 Y HA -0.286 4.264 4.550 0.001 0.000 0.212 62 Y C 0.653 176.569 175.900 0.028 0.000 1.198 62 Y CA 0.413 58.538 58.100 0.041 0.000 1.220 62 Y CB -1.610 36.869 38.460 0.031 0.000 1.326 62 Y HN 0.689 nan 8.280 nan 0.000 0.562 63 S N -3.239 112.533 115.700 0.121 0.000 2.732 63 S HA 0.499 4.970 4.470 0.001 0.000 0.293 63 S C 0.472 175.102 174.600 0.049 0.000 1.159 63 S CA -0.543 57.704 58.200 0.078 0.000 0.847 63 S CB 1.662 64.895 63.200 0.055 0.000 1.169 63 S HN 0.007 nan 8.310 nan 0.000 0.501 64 D N 1.000 121.418 120.400 0.030 0.000 2.221 64 D HA -0.051 4.590 4.640 0.001 0.000 0.204 64 D C 1.356 177.664 176.300 0.013 0.000 0.982 64 D CA 1.522 55.530 54.000 0.014 0.000 0.857 64 D CB -0.522 40.281 40.800 0.005 0.000 0.934 64 D HN 0.678 nan 8.370 nan 0.000 0.475 65 I N -2.315 118.265 120.570 0.017 0.000 3.780 65 I HA 0.214 4.384 4.170 0.001 0.000 0.312 65 I C 0.779 176.920 176.117 0.040 0.000 1.377 65 I CA 0.476 61.787 61.300 0.018 0.000 1.224 65 I CB 0.229 38.228 38.000 -0.002 0.000 1.110 65 I HN -0.201 nan 8.210 nan 0.000 0.418 66 T N -0.451 114.143 114.554 0.066 0.000 3.252 66 T HA 0.311 4.661 4.350 0.001 0.000 0.295 66 T C 0.600 175.401 174.700 0.168 0.000 0.897 66 T CA -0.218 61.954 62.100 0.120 0.000 0.905 66 T CB 0.237 69.154 68.868 0.081 0.000 1.202 66 T HN 0.402 nan 8.240 nan 0.000 0.592 67 R N 1.507 122.051 120.500 0.072 0.000 2.643 67 R HA 0.508 4.849 4.340 0.001 0.000 0.272 67 R C -2.748 173.396 176.300 -0.261 0.000 0.995 67 R CA -2.290 53.786 56.100 -0.040 0.000 1.032 67 R CB 0.769 31.041 30.300 -0.046 0.000 1.126 67 R HN 0.071 nan 8.270 nan 0.000 0.505 68 P HA -0.116 nan 4.420 nan 0.000 0.255 68 P C 0.219 177.291 177.300 -0.381 0.000 1.151 68 P CA 1.473 63.916 63.100 -1.095 0.000 0.767 68 P CB 0.259 31.469 31.700 -0.816 0.000 0.736 69 G N 2.011 110.709 108.800 -0.169 0.000 2.201 69 G HA2 -0.090 3.870 3.960 0.001 0.000 0.212 69 G HA3 -0.090 3.870 3.960 0.001 0.000 0.212 69 G C 0.455 175.365 174.900 0.016 0.000 0.994 69 G CA -0.319 44.760 45.100 -0.034 0.000 0.644 69 G HN 0.872 nan 8.290 nan 0.000 0.508 76 Y N 2.783 123.099 120.300 0.027 0.000 2.465 76 Y HA 0.489 5.040 4.550 0.001 0.000 0.331 76 Y C -0.465 175.457 175.900 0.037 0.000 1.102 76 Y CA 1.545 59.668 58.100 0.038 0.000 1.358 76 Y CB 0.437 38.908 38.460 0.019 0.000 1.213 76 Y HN 0.293 nan 8.280 nan 0.000 0.525 77 T N 3.954 118.089 114.554 -0.699 0.000 2.781 77 T HA -0.139 4.212 4.350 0.001 0.000 0.432 77 T C 0.515 175.078 174.700 -0.228 0.000 1.377 77 T CA -0.107 61.668 62.100 -0.542 0.000 1.164 77 T CB -0.608 68.075 68.868 -0.307 0.000 1.669 77 T HN 0.722 nan 8.240 nan 0.000 0.439 78 T N 1.286 115.718 114.554 -0.203 0.000 2.977 78 T HA -0.105 4.246 4.350 0.001 0.000 0.271 78 T C 1.930 176.602 174.700 -0.047 0.000 1.105 78 T CA 1.861 63.893 62.100 -0.112 0.000 1.116 78 T CB -0.129 68.669 68.868 -0.116 0.000 0.878 78 T HN 0.503 nan 8.240 nan 0.000 0.509 79 R N 0.010 120.477 120.500 -0.055 0.000 2.112 79 R HA 0.113 4.454 4.340 0.001 0.000 0.216 79 R C 2.408 178.707 176.300 -0.001 0.000 1.080 79 R CA 0.311 56.397 56.100 -0.023 0.000 0.996 79 R CB 0.098 30.380 30.300 -0.030 0.000 0.902 79 R HN 0.107 nan 8.270 nan 0.000 0.449 80 R N -0.127 120.366 120.500 -0.012 0.000 2.062 80 R HA -0.169 4.172 4.340 0.001 0.000 0.231 80 R C 2.076 178.392 176.300 0.026 0.000 1.136 80 R CA 1.623 57.722 56.100 -0.001 0.000 0.948 80 R CB -1.141 29.151 30.300 -0.013 0.000 0.845 80 R HN 0.299 nan 8.270 nan 0.000 0.430 81 Y N 1.524 121.782 120.300 -0.070 0.000 2.069 81 Y HA -0.348 4.203 4.550 0.001 0.000 0.278 81 Y C 2.423 178.293 175.900 -0.050 0.000 1.175 81 Y CA 2.252 60.316 58.100 -0.059 0.000 1.134 81 Y CB -0.365 38.053 38.460 -0.070 0.000 0.965 81 Y HN 0.179 nan 8.280 nan 0.000 0.498 82 A N -0.159 122.778 122.820 0.195 0.000 1.978 82 A HA -0.146 4.175 4.320 0.001 0.000 0.220 82 A C 2.280 179.877 177.584 0.022 0.000 1.170 82 A CA 1.736 53.835 52.037 0.104 0.000 0.636 82 A CB -1.322 17.714 19.000 0.061 0.000 0.810 82 A HN 0.601 nan 8.150 nan 0.000 0.448 83 A N -1.592 121.234 122.820 0.010 0.000 2.016 83 A HA -0.084 4.237 4.320 0.001 0.000 0.217 83 A C 2.266 179.834 177.584 -0.027 0.000 1.162 83 A CA 1.380 53.417 52.037 -0.001 0.000 0.662 83 A CB -1.080 17.926 19.000 0.010 0.000 0.812 83 A HN 0.768 nan 8.150 nan 0.000 0.450 84 C N 0.230 119.485 119.300 -0.074 0.000 2.485 84 C HA 0.093 4.553 4.460 0.001 0.000 0.278 84 C C 2.596 177.517 174.990 -0.115 0.000 1.356 84 C CA 0.581 59.534 59.018 -0.108 0.000 1.747 84 C CB -1.357 26.278 27.740 -0.175 0.000 2.001 84 C HN 0.656 nan 8.230 nan 0.000 0.501 85 I N 0.115 120.609 120.570 -0.126 0.000 2.286 85 I HA -0.082 4.088 4.170 0.001 0.000 0.245 85 I C 2.726 178.784 176.117 -0.099 0.000 1.104 85 I CA 1.621 62.862 61.300 -0.099 0.000 1.397 85 I CB -1.028 36.942 38.000 -0.051 0.000 1.072 85 I HN 0.250 nan 8.210 nan 0.000 0.417 86 R N 1.352 121.791 120.500 -0.101 0.000 2.103 86 R HA -0.223 4.117 4.340 0.001 0.000 0.242 86 R C 1.737 177.908 176.300 -0.216 0.000 1.142 86 R CA 2.586 58.582 56.100 -0.173 0.000 0.960 86 R CB -0.304 29.937 30.300 -0.099 0.000 0.858 86 R HN 0.434 nan 8.270 nan 0.000 0.439 87 D N 0.305 120.656 120.400 -0.081 0.000 2.103 87 D HA -0.106 4.535 4.640 0.001 0.000 0.199 87 D C 2.011 178.102 176.300 -0.348 0.000 0.978 87 D CA 1.021 54.953 54.000 -0.112 0.000 0.829 87 D CB -0.222 40.505 40.800 -0.122 0.000 0.981 87 D HN 0.208 nan 8.370 nan 0.000 0.464 88 L N 0.919 122.039 121.223 -0.171 0.000 2.043 88 L HA -0.199 4.141 4.340 0.001 0.000 0.212 88 L C 1.930 178.814 176.870 0.022 0.000 1.075 88 L CA 1.174 56.011 54.840 -0.005 0.000 0.752 88 L CB -0.394 41.685 42.059 0.035 0.000 0.891 88 L HN 0.014 nan 8.230 nan 0.000 0.432 89 D N -0.775 119.585 120.400 -0.065 0.000 2.149 89 D HA -0.224 4.417 4.640 0.001 0.000 0.198 89 D C 2.066 178.351 176.300 -0.024 0.000 0.990 89 D CA 1.528 55.482 54.000 -0.076 0.000 0.839 89 D CB -0.195 40.494 40.800 -0.185 0.000 0.948 89 D HN 0.393 nan 8.370 nan 0.000 0.460 90 Y N 0.099 120.376 120.300 -0.037 0.000 2.089 90 Y HA -0.243 4.308 4.550 0.001 0.000 0.282 90 Y C 2.533 178.573 175.900 0.234 0.000 1.139 90 Y CA 1.117 59.259 58.100 0.070 0.000 1.123 90 Y CB -0.560 37.850 38.460 -0.084 0.000 0.980 90 Y HN 0.077 nan 8.280 nan 0.000 0.493 91 Y N -0.612 119.894 120.300 0.344 0.000 2.228 91 Y HA -0.331 4.220 4.550 0.001 0.000 0.285 91 Y C 2.437 178.472 175.900 0.225 0.000 1.178 91 Y CA 0.629 58.894 58.100 0.275 0.000 1.202 91 Y CB -0.273 38.352 38.460 0.276 0.000 0.974 91 Y HN 0.230 nan 8.280 nan 0.000 0.527 92 L N -0.386 121.036 121.223 0.332 0.000 2.162 92 L HA -0.119 4.221 4.340 0.001 0.000 0.205 92 L C 2.618 179.469 176.870 -0.032 0.000 1.086 92 L CA 0.762 55.708 54.840 0.177 0.000 0.778 92 L CB -0.179 41.994 42.059 0.190 0.000 0.928 92 L HN 0.135 nan 8.230 nan 0.000 0.446 93 R N -1.320 119.142 120.500 -0.064 0.000 2.115 93 R HA -0.180 4.161 4.340 0.001 0.000 0.226 93 R C 1.980 177.828 176.300 -0.753 0.000 1.100 93 R CA 1.462 57.329 56.100 -0.388 0.000 0.980 93 R CB -0.097 30.000 30.300 -0.339 0.000 0.875 93 R HN 0.263 nan 8.270 nan 0.000 0.445 94 Y N -0.559 119.573 120.300 -0.279 0.000 2.347 94 Y HA 0.182 4.732 4.550 0.001 0.000 0.294 94 Y C 2.285 178.087 175.900 -0.163 0.000 1.117 94 Y CA 0.842 58.829 58.100 -0.188 0.000 1.184 94 Y CB -0.211 38.278 38.460 0.048 0.000 1.047 94 Y HN 0.158 nan 8.280 nan 0.000 0.546 95 A N -0.577 122.220 122.820 -0.038 0.000 1.873 95 A HA -0.286 4.035 4.320 0.001 0.000 0.218 95 A C 2.315 179.733 177.584 -0.277 0.000 1.193 95 A CA 2.526 54.428 52.037 -0.226 0.000 0.629 95 A CB -1.456 17.152 19.000 -0.653 0.000 0.826 95 A HN 0.392 nan 8.150 nan 0.000 0.447 96 T N -1.756 112.629 114.554 -0.282 0.000 2.759 96 T HA -0.196 4.154 4.350 0.001 0.000 0.269 96 T C 1.657 176.282 174.700 -0.126 0.000 1.042 96 T CA 1.856 63.828 62.100 -0.215 0.000 1.140 96 T CB -0.446 68.303 68.868 -0.198 0.000 0.864 96 T HN 0.616 nan 8.240 nan 0.000 0.455 97 Y N 0.845 121.032 120.300 -0.189 0.000 2.109 97 Y HA -0.029 4.521 4.550 0.001 0.000 0.285 97 Y C 2.999 178.740 175.900 -0.264 0.000 1.131 97 Y CA 0.367 58.352 58.100 -0.192 0.000 1.121 97 Y CB -0.560 37.786 38.460 -0.190 0.000 0.987 97 Y HN 0.268 nan 8.280 nan 0.000 0.495 98 A N 0.466 123.190 122.820 -0.160 0.000 1.940 98 A HA -0.318 4.002 4.320 0.001 0.000 0.221 98 A C 2.274 179.253 177.584 -1.009 0.000 1.190 98 A CA 2.138 53.839 52.037 -0.560 0.000 0.647 98 A CB -0.835 17.779 19.000 -0.643 0.000 0.821 98 A HN 0.516 nan 8.150 nan 0.000 0.457 99 M N -0.478 118.653 119.600 -0.781 0.000 2.099 99 M HA -0.080 4.400 4.480 0.001 0.000 0.262 99 M C 2.080 178.282 176.300 -0.162 0.000 1.067 99 M CA 1.744 56.778 55.300 -0.443 0.000 1.124 99 M CB -0.722 31.787 32.600 -0.153 0.000 1.353 99 M HN 0.463 nan 8.290 nan 0.000 0.410 100 L N 0.192 121.354 121.223 -0.101 0.000 2.046 100 L HA -0.172 4.169 4.340 0.001 0.000 0.208 100 L C 2.587 179.488 176.870 0.052 0.000 1.077 100 L CA 1.316 56.152 54.840 -0.006 0.000 0.747 100 L CB -0.894 41.175 42.059 0.016 0.000 0.896 100 L HN 0.366 nan 8.230 nan 0.000 0.432 101 A N -0.367 122.434 122.820 -0.032 0.000 2.119 101 A HA 0.130 4.450 4.320 0.001 0.000 0.217 101 A C 1.652 179.232 177.584 -0.007 0.000 1.153 101 A CA 0.801 52.819 52.037 -0.031 0.000 0.692 101 A CB -0.653 18.284 19.000 -0.105 0.000 0.799 101 A HN 0.519 nan 8.150 nan 0.000 0.458 102 G N -0.587 108.233 108.800 0.033 0.000 2.350 102 G HA2 -0.166 3.794 3.960 0.001 0.000 0.298 102 G HA3 -0.166 3.794 3.960 0.001 0.000 0.298 102 G C -0.327 174.627 174.900 0.089 0.000 1.037 102 G CA 0.568 45.767 45.100 0.166 0.000 1.074 102 G HN 0.782 nan 8.290 nan 0.000 0.511 103 D N -0.741 119.697 120.400 0.064 0.000 2.625 103 D HA 0.156 4.796 4.640 0.001 0.000 0.203 103 D C -2.203 174.124 176.300 0.045 0.000 1.230 103 D CA -0.673 53.358 54.000 0.051 0.000 0.784 103 D CB 1.445 42.211 40.800 -0.057 0.000 1.936 103 D HN -0.034 nan 8.370 nan 0.000 0.522 104 P HA -0.083 nan 4.420 nan 0.000 0.239 104 P C 1.403 178.687 177.300 -0.027 0.000 1.184 104 P CA 0.328 63.378 63.100 -0.084 0.000 0.760 104 P CB 0.417 31.689 31.700 -0.713 0.000 0.884 105 S N 1.436 117.128 115.700 -0.014 0.000 2.393 105 S HA -0.244 4.226 4.470 0.001 0.000 0.235 105 S C 1.831 176.463 174.600 0.053 0.000 1.061 105 S CA 2.433 60.642 58.200 0.015 0.000 1.129 105 S CB -0.859 62.332 63.200 -0.014 0.000 1.011 105 S HN 0.041 nan 8.310 nan 0.000 0.436 106 I N 1.979 122.589 120.570 0.066 0.000 2.163 106 I HA -0.134 4.037 4.170 0.001 0.000 0.243 106 I C 2.345 178.563 176.117 0.167 0.000 1.085 106 I CA 1.233 62.617 61.300 0.139 0.000 1.347 106 I CB -1.258 36.880 38.000 0.231 0.000 1.044 106 I HN 0.296 nan 8.210 nan 0.000 0.408 107 L N 0.503 121.833 121.223 0.179 0.000 1.990 107 L HA -0.257 4.083 4.340 0.001 0.000 0.213 107 L C 2.320 179.269 176.870 0.131 0.000 1.072 107 L CA 1.850 56.799 54.840 0.181 0.000 0.755 107 L CB -0.904 41.335 42.059 0.301 0.000 0.889 107 L HN 0.328 nan 8.230 nan 0.000 0.432 108 D N -0.931 119.575 120.400 0.177 0.000 2.269 108 D HA -0.154 4.486 4.640 0.001 0.000 0.208 108 D C 2.006 178.335 176.300 0.049 0.000 0.963 108 D CA 0.893 54.965 54.000 0.121 0.000 0.864 108 D CB 0.295 41.191 40.800 0.160 0.000 0.936 108 D HN 0.332 nan 8.370 nan 0.000 0.505 109 E N 1.098 121.328 120.200 0.049 0.000 2.024 109 E HA 0.005 4.355 4.350 0.001 0.000 0.190 109 E C 0.859 177.458 176.600 -0.002 0.000 0.974 109 E CA 0.844 57.259 56.400 0.025 0.000 0.810 109 E CB 0.187 29.910 29.700 0.039 0.000 0.775 109 E HN 0.041 nan 8.360 nan 0.000 0.453 110 R N -0.215 120.287 120.500 0.004 0.000 2.831 110 R HA 0.315 4.656 4.340 0.001 0.000 0.337 110 R C 0.091 176.231 176.300 -0.266 0.000 1.200 110 R CA -0.025 56.039 56.100 -0.061 0.000 1.088 110 R CB 0.991 31.339 30.300 0.081 0.000 1.397 110 R HN 0.058 nan 8.270 nan 0.000 0.581 111 V N -0.878 118.905 119.914 -0.218 0.000 4.732 111 V HA -0.038 4.083 4.120 0.001 0.000 0.145 111 V C 1.451 177.438 176.094 -0.178 0.000 1.249 111 V CA -0.140 61.988 62.300 -0.286 0.000 1.164 111 V CB -0.054 31.610 31.823 -0.265 0.000 1.415 111 V HN 0.148 nan 8.190 nan 0.000 0.617 112 L N 2.884 124.038 121.223 -0.115 0.000 2.362 112 L HA 0.002 4.342 4.340 0.001 0.000 0.219 112 L C 0.847 177.649 176.870 -0.114 0.000 1.134 112 L CA 0.531 55.301 54.840 -0.116 0.000 0.807 112 L CB -0.659 41.343 42.059 -0.095 0.000 0.927 112 L HN 0.650 nan 8.230 nan 0.000 0.447 113 N N 1.622 120.264 118.700 -0.096 0.000 2.418 113 N HA -0.058 4.682 4.740 0.001 0.000 0.277 113 N C 1.046 176.498 175.510 -0.098 0.000 1.317 113 N CA 0.979 53.981 53.050 -0.081 0.000 0.922 113 N CB 0.583 39.032 38.487 -0.062 0.000 1.194 113 N HN 0.258 nan 8.380 nan 0.000 0.485 114 G N 1.932 110.678 108.800 -0.090 0.000 2.175 114 G HA2 -0.342 3.618 3.960 0.001 0.000 0.265 114 G HA3 -0.342 3.618 3.960 0.001 0.000 0.265 114 G C 0.685 175.503 174.900 -0.135 0.000 0.979 114 G CA 0.475 45.521 45.100 -0.090 0.000 0.663 114 G HN 0.602 nan 8.290 nan 0.000 0.533 115 L N 0.023 121.130 121.223 -0.193 0.000 2.012 115 L HA -0.096 4.245 4.340 0.001 0.000 0.210 115 L C 2.858 179.512 176.870 -0.360 0.000 1.073 115 L CA 2.755 57.387 54.840 -0.346 0.000 0.748 115 L CB -0.387 41.454 42.059 -0.363 0.000 0.891 115 L HN 0.472 nan 8.230 nan 0.000 0.431 116 K N -0.032 120.254 120.400 -0.189 0.000 2.074 116 K HA -0.257 4.064 4.320 0.001 0.000 0.209 116 K C 1.749 178.346 176.600 -0.005 0.000 1.048 116 K CA 1.999 58.248 56.287 -0.063 0.000 0.926 116 K CB -0.057 32.421 32.500 -0.038 0.000 0.713 116 K HN 0.477 nan 8.250 nan 0.000 0.444 117 E N -0.221 119.958 120.200 -0.035 0.000 2.012 117 E HA -0.213 4.137 4.350 0.001 0.000 0.197 117 E C 2.086 178.705 176.600 0.031 0.000 1.007 117 E CA 2.204 58.602 56.400 -0.004 0.000 0.816 117 E CB -0.486 29.201 29.700 -0.022 0.000 0.762 117 E HN 0.574 nan 8.360 nan 0.000 0.451 118 T N -0.545 114.015 114.554 0.010 0.000 2.653 118 T HA -0.280 4.071 4.350 0.001 0.000 0.268 118 T C 1.918 176.732 174.700 0.190 0.000 1.035 118 T CA 1.533 63.671 62.100 0.062 0.000 1.154 118 T CB -1.010 67.872 68.868 0.023 0.000 0.862 118 T HN 0.284 nan 8.240 nan 0.000 0.441 119 Y N 2.377 122.680 120.300 0.005 0.000 2.049 119 Y HA -0.196 4.354 4.550 0.001 0.000 0.277 119 Y C 3.071 178.975 175.900 0.008 0.000 1.143 119 Y CA 0.892 58.998 58.100 0.011 0.000 1.115 119 Y CB -0.377 38.093 38.460 0.018 0.000 0.975 119 Y HN 0.211 nan 8.280 nan 0.000 0.487 120 N N -0.140 118.666 118.700 0.178 0.000 2.192 120 N HA -0.197 4.543 4.740 0.001 0.000 0.188 120 N C 1.914 177.464 175.510 0.066 0.000 1.013 120 N CA 1.484 54.587 53.050 0.088 0.000 0.863 120 N CB -0.600 37.923 38.487 0.060 0.000 0.990 120 N HN 0.220 nan 8.380 nan 0.000 0.430 121 S N 0.383 116.128 115.700 0.076 0.000 2.368 121 S HA 0.061 4.532 4.470 0.001 0.000 0.224 121 S C 1.872 176.503 174.600 0.051 0.000 1.029 121 S CA 0.536 58.770 58.200 0.055 0.000 0.988 121 S CB -0.052 63.179 63.200 0.051 0.000 0.838 121 S HN 0.240 nan 8.310 nan 0.000 0.462 122 L N -0.129 121.135 121.223 0.068 0.000 2.307 122 L HA 0.296 4.637 4.340 0.001 0.000 0.211 122 L C 1.927 178.809 176.870 0.020 0.000 1.099 122 L CA 0.653 55.521 54.840 0.046 0.000 0.816 122 L CB -0.178 41.919 42.059 0.062 0.000 0.952 122 L HN 0.625 nan 8.230 nan 0.000 0.455 123 G N -0.505 108.303 108.800 0.013 0.000 2.184 123 G HA2 -0.222 3.739 3.960 0.001 0.000 0.206 123 G HA3 -0.222 3.739 3.960 0.001 0.000 0.206 123 G C 0.252 175.116 174.900 -0.059 0.000 0.995 123 G CA -0.129 44.964 45.100 -0.011 0.000 0.651 123 G HN 0.014 nan 8.290 nan 0.000 0.511 124 V N 3.468 123.308 119.914 -0.122 0.000 2.539 124 V HA 0.249 4.370 4.120 0.001 0.000 0.300 124 V C -0.913 175.038 176.094 -0.239 0.000 1.019 124 V CA -0.004 62.126 62.300 -0.282 0.000 1.160 124 V CB 0.596 32.000 31.823 -0.699 0.000 0.901 124 V HN 0.359 nan 8.190 nan 0.000 0.481 125 P HA 0.123 nan 4.420 nan 0.000 0.269 125 P C 0.671 177.913 177.300 -0.096 0.000 1.263 125 P CA -0.363 62.677 63.100 -0.099 0.000 0.813 125 P CB 0.828 32.487 31.700 -0.069 0.000 0.868 126 I N 3.832 124.378 120.570 -0.040 0.000 2.069 126 I HA -0.261 3.909 4.170 0.001 0.000 0.237 126 I C 2.498 178.623 176.117 0.013 0.000 1.053 126 I CA 1.855 63.169 61.300 0.023 0.000 1.311 126 I CB -2.299 35.736 38.000 0.058 0.000 1.030 126 I HN 0.281 nan 8.210 nan 0.000 0.398 127 A N 0.711 123.533 122.820 0.002 0.000 1.971 127 A HA -0.181 4.139 4.320 0.001 0.000 0.222 127 A C 2.498 180.078 177.584 -0.006 0.000 1.182 127 A CA 3.085 55.121 52.037 -0.002 0.000 0.649 127 A CB -1.386 17.611 19.000 -0.005 0.000 0.818 127 A HN 0.639 nan 8.150 nan 0.000 0.458 128 A N -1.070 121.742 122.820 -0.015 0.000 1.898 128 A HA -0.012 4.309 4.320 0.001 0.000 0.214 128 A C 2.443 180.023 177.584 -0.007 0.000 1.183 128 A CA 2.289 54.316 52.037 -0.018 0.000 0.622 128 A CB -1.252 17.729 19.000 -0.031 0.000 0.824 128 A HN 0.833 nan 8.150 nan 0.000 0.444 129 T N -2.007 112.548 114.554 0.002 0.000 2.867 129 T HA -0.086 4.264 4.350 0.001 0.000 0.268 129 T C 1.676 176.418 174.700 0.070 0.000 1.057 129 T CA 1.732 63.868 62.100 0.060 0.000 1.136 129 T CB -0.517 68.422 68.868 0.118 0.000 0.874 129 T HN 0.049 nan 8.240 nan 0.000 0.466 130 V N 1.360 121.293 119.914 0.032 0.000 2.379 130 V HA -0.116 4.004 4.120 0.001 0.000 0.245 130 V C 2.905 178.991 176.094 -0.013 0.000 1.044 130 V CA 1.896 64.196 62.300 0.001 0.000 1.036 130 V CB -0.757 31.061 31.823 -0.007 0.000 0.664 130 V HN 0.538 nan 8.190 nan 0.000 0.453 131 Q N -0.359 119.435 119.800 -0.011 0.000 2.170 131 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 131 Q C 2.393 178.377 176.000 -0.026 0.000 0.976 131 Q CA 1.601 57.392 55.803 -0.021 0.000 0.858 131 Q CB -0.330 28.399 28.738 -0.015 0.000 0.907 131 Q HN 0.690 nan 8.270 nan 0.000 0.433 132 A N 1.300 124.115 122.820 -0.009 0.000 1.873 132 A HA -0.174 4.147 4.320 0.001 0.000 0.215 132 A C 2.072 179.644 177.584 -0.019 0.000 1.186 132 A CA 1.458 53.492 52.037 -0.005 0.000 0.616 132 A CB -0.746 18.267 19.000 0.022 0.000 0.823 132 A HN 0.561 nan 8.150 nan 0.000 0.442 133 I N -2.563 118.005 120.570 -0.004 0.000 2.439 133 I HA -0.166 4.005 4.170 0.001 0.000 0.251 133 I C 2.215 178.183 176.117 -0.249 0.000 1.139 133 I CA 2.138 63.398 61.300 -0.068 0.000 1.438 133 I CB -0.377 37.633 38.000 0.017 0.000 1.085 133 I HN 0.275 nan 8.210 nan 0.000 0.427 134 Q N 1.489 121.197 119.800 -0.154 0.000 2.181 134 Q HA -0.116 4.225 4.340 0.001 0.000 0.205 134 Q C 2.241 178.128 176.000 -0.187 0.000 0.980 134 Q CA 2.284 57.990 55.803 -0.162 0.000 0.862 134 Q CB -0.283 28.406 28.738 -0.081 0.000 0.905 134 Q HN 0.738 nan 8.270 nan 0.000 0.429 135 A N -0.516 122.216 122.820 -0.146 0.000 2.014 135 A HA -0.103 4.217 4.320 0.001 0.000 0.218 135 A C 1.864 179.351 177.584 -0.162 0.000 1.163 135 A CA 1.067 53.034 52.037 -0.117 0.000 0.652 135 A CB -0.344 18.616 19.000 -0.066 0.000 0.808 135 A HN 0.404 nan 8.150 nan 0.000 0.449 136 M N -1.061 118.379 119.600 -0.268 0.000 2.319 136 M HA -0.078 4.403 4.480 0.001 0.000 0.265 136 M C 2.108 178.139 176.300 -0.449 0.000 1.068 136 M CA 1.237 56.350 55.300 -0.312 0.000 1.118 136 M CB -0.265 32.127 32.600 -0.345 0.000 1.395 136 M HN 0.331 nan 8.290 nan 0.000 0.435 137 K N 0.825 120.827 120.400 -0.662 0.000 2.002 137 K HA -0.174 4.146 4.320 0.001 0.000 0.209 137 K C 1.777 178.310 176.600 -0.111 0.000 1.048 137 K CA 1.667 57.708 56.287 -0.411 0.000 0.930 137 K CB 0.021 32.344 32.500 -0.295 0.000 0.714 137 K HN 0.365 nan 8.250 nan 0.000 0.438 138 E N 0.003 120.139 120.200 -0.107 0.000 2.012 138 E HA -0.204 4.147 4.350 0.001 0.000 0.197 138 E C 1.983 178.572 176.600 -0.019 0.000 1.007 138 E CA 1.653 58.028 56.400 -0.042 0.000 0.816 138 E CB -0.217 29.457 29.700 -0.042 0.000 0.762 138 E HN 0.026 nan 8.360 nan 0.000 0.451 139 V N 1.100 120.996 119.914 -0.030 0.000 2.380 139 V HA -0.297 3.824 4.120 0.001 0.000 0.251 139 V C 2.505 178.617 176.094 0.029 0.000 1.063 139 V CA 2.236 64.535 62.300 -0.001 0.000 1.055 139 V CB -0.788 31.033 31.823 -0.003 0.000 0.657 139 V HN 0.440 nan 8.190 nan 0.000 0.455 140 T N -0.463 114.120 114.554 0.048 0.000 2.851 140 T HA -0.041 4.309 4.350 0.001 0.000 0.262 140 T C 1.891 176.651 174.700 0.100 0.000 1.043 140 T CA 1.340 63.508 62.100 0.113 0.000 1.140 140 T CB -0.231 68.788 68.868 0.252 0.000 0.872 140 T HN 0.523 nan 8.240 nan 0.000 0.446 141 A N 1.076 123.949 122.820 0.089 0.000 2.131 141 A HA -0.044 4.276 4.320 0.001 0.000 0.220 141 A C 2.551 180.166 177.584 0.052 0.000 1.158 141 A CA 2.203 54.285 52.037 0.075 0.000 0.665 141 A CB -0.873 18.164 19.000 0.062 0.000 0.795 141 A HN 0.708 nan 8.150 nan 0.000 0.460 142 S N -0.911 114.814 115.700 0.042 0.000 2.446 142 S HA 0.053 4.524 4.470 0.001 0.000 0.225 142 S C 1.442 176.062 174.600 0.033 0.000 1.016 142 S CA 1.185 59.405 58.200 0.032 0.000 0.943 142 S CB -0.319 62.896 63.200 0.025 0.000 0.786 142 S HN 0.338 nan 8.310 nan 0.000 0.508 143 L N 1.357 122.604 121.223 0.040 0.000 2.470 143 L HA 0.334 4.674 4.340 0.001 0.000 0.219 143 L C 2.345 179.238 176.870 0.038 0.000 1.071 143 L CA 0.363 55.225 54.840 0.037 0.000 0.850 143 L CB -0.161 41.921 42.059 0.038 0.000 1.040 143 L HN 0.348 nan 8.230 nan 0.000 0.475 144 V N -2.984 116.958 119.914 0.048 0.000 3.174 144 V HA 0.700 4.820 4.120 0.001 0.000 0.254 144 V C 1.016 177.134 176.094 0.040 0.000 1.120 144 V CA 0.268 62.595 62.300 0.045 0.000 1.114 144 V CB -0.792 31.065 31.823 0.057 0.000 0.756 144 V HN 0.412 nan 8.190 nan 0.000 0.467 145 G N -0.864 107.961 108.800 0.041 0.000 2.423 145 G HA2 0.350 4.310 3.960 0.001 0.000 0.684 145 G HA3 0.350 4.310 3.960 0.001 0.000 0.684 145 G C 0.328 175.252 174.900 0.041 0.000 1.309 145 G CA -0.330 44.791 45.100 0.035 0.000 0.950 145 G HN 0.964 nan 8.290 nan 0.000 0.587 146 A N -0.657 122.183 122.820 0.034 0.000 1.898 146 A HA 0.206 4.526 4.320 0.001 0.000 0.214 146 A C 1.895 179.502 177.584 0.037 0.000 1.183 146 A CA 2.464 54.522 52.037 0.035 0.000 0.622 146 A CB -0.522 18.494 19.000 0.027 0.000 0.824 146 A HN 0.761 nan 8.150 nan 0.000 0.444 147 D N 0.091 120.510 120.400 0.032 0.000 2.092 147 D HA -0.077 4.563 4.640 0.001 0.000 0.193 147 D C 2.151 178.476 176.300 0.041 0.000 0.994 147 D CA 1.982 56.001 54.000 0.031 0.000 0.828 147 D CB -0.158 40.657 40.800 0.024 0.000 0.963 147 D HN 0.407 nan 8.370 nan 0.000 0.450 148 A N -0.136 122.711 122.820 0.045 0.000 2.016 148 A HA 0.157 4.477 4.320 0.001 0.000 0.217 148 A C 2.248 179.879 177.584 0.079 0.000 1.162 148 A CA 1.497 53.568 52.037 0.056 0.000 0.662 148 A CB -0.761 18.267 19.000 0.047 0.000 0.812 148 A HN 0.300 nan 8.150 nan 0.000 0.450 149 G N 0.145 108.992 108.800 0.079 0.000 2.408 149 G HA2 -0.092 3.868 3.960 0.001 0.000 0.217 149 G HA3 -0.092 3.868 3.960 0.001 0.000 0.217 149 G C 1.028 175.993 174.900 0.109 0.000 1.150 149 G CA 0.624 45.786 45.100 0.104 0.000 0.776 149 G HN 0.534 nan 8.290 nan 0.000 0.542 162 M N 0.681 120.377 119.600 0.161 0.000 2.200 162 M HA 0.053 4.534 4.480 0.001 0.000 0.265 162 M C 2.090 178.528 176.300 0.231 0.000 1.066 162 M CA 1.717 57.109 55.300 0.155 0.000 1.127 162 M CB -1.192 31.497 32.600 0.148 0.000 1.379 162 M HN 0.178 nan 8.290 nan 0.000 0.420 163 G N 1.926 110.876 108.800 0.251 0.000 2.545 163 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 163 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 163 G C 1.484 176.493 174.900 0.183 0.000 1.218 163 G CA 1.381 46.638 45.100 0.263 0.000 0.787 163 G HN 0.590 nan 8.290 nan 0.000 0.571 164 I N -2.171 118.420 120.570 0.036 0.000 2.145 164 I HA -0.292 3.879 4.170 0.001 0.000 0.244 164 I C 2.555 178.608 176.117 -0.105 0.000 1.075 164 I CA 1.889 63.133 61.300 -0.094 0.000 1.332 164 I CB -0.804 37.027 38.000 -0.282 0.000 1.033 164 I HN 0.205 nan 8.210 nan 0.000 0.410 165 Y N 0.012 120.340 120.300 0.047 0.000 2.373 165 Y HA -0.034 4.516 4.550 0.001 0.000 0.293 165 Y C 2.380 178.336 175.900 0.093 0.000 1.129 165 Y CA 1.352 59.467 58.100 0.025 0.000 1.226 165 Y CB -0.505 37.904 38.460 -0.084 0.000 1.000 165 Y HN 0.041 nan 8.280 nan 0.000 0.549 166 F N 0.593 120.657 119.950 0.191 0.000 2.113 166 F HA -0.245 4.283 4.527 0.001 0.000 0.297 166 F C 1.910 177.754 175.800 0.073 0.000 1.103 166 F CA 1.001 59.072 58.000 0.118 0.000 1.248 166 F CB -0.031 39.021 39.000 0.086 0.000 0.999 166 F HN 0.048 nan 8.300 nan 0.000 0.475 167 D N -1.192 119.371 120.400 0.271 0.000 2.310 167 D HA -0.180 4.461 4.640 0.001 0.000 0.212 167 D C 1.623 178.002 176.300 0.131 0.000 0.965 167 D CA 0.800 54.887 54.000 0.145 0.000 0.879 167 D CB -0.281 40.576 40.800 0.096 0.000 0.921 167 D HN 0.319 nan 8.370 nan 0.000 0.510 168 Y N 1.180 121.503 120.300 0.039 0.000 2.184 168 Y HA -0.033 4.517 4.550 0.001 0.000 0.290 168 Y C 2.207 178.112 175.900 0.008 0.000 1.129 168 Y CA 0.890 59.001 58.100 0.018 0.000 1.144 168 Y CB -0.190 38.295 38.460 0.042 0.000 0.995 168 Y HN -0.131 nan 8.280 nan 0.000 0.513 169 I N -1.357 119.288 120.570 0.126 0.000 2.361 169 I HA -0.384 3.786 4.170 0.001 0.000 0.251 169 I C 2.341 178.371 176.117 -0.145 0.000 1.133 169 I CA 0.980 62.254 61.300 -0.043 0.000 1.413 169 I CB -0.505 37.453 38.000 -0.071 0.000 1.073 169 I HN 0.345 nan 8.210 nan 0.000 0.424 170 C N -0.193 119.059 119.300 -0.080 0.000 2.508 170 C HA -0.110 4.350 4.460 0.001 0.000 0.280 170 C C 3.124 178.051 174.990 -0.106 0.000 1.262 170 C CA 1.076 60.042 59.018 -0.086 0.000 1.706 170 C CB -0.699 27.019 27.740 -0.036 0.000 2.078 170 C HN 0.435 nan 8.230 nan 0.000 0.480 171 S N 0.262 115.887 115.700 -0.125 0.000 2.465 171 S HA -0.074 4.397 4.470 0.001 0.000 0.241 171 S C 1.445 175.928 174.600 -0.195 0.000 1.000 171 S CA 1.144 59.255 58.200 -0.149 0.000 0.964 171 S CB -0.407 62.693 63.200 -0.167 0.000 0.763 171 S HN 0.784 nan 8.310 nan 0.000 0.512 172 G N 0.237 108.890 108.800 -0.244 0.000 3.530 172 G HA2 0.445 4.406 3.960 0.001 0.000 0.269 172 G HA3 0.445 4.406 3.960 0.001 0.000 0.269 172 G C 0.300 175.112 174.900 -0.147 0.000 1.314 172 G CA -0.133 44.830 45.100 -0.230 0.000 1.441 172 G HN 0.461 nan 8.290 nan 0.000 0.595 173 L N -0.219 120.942 121.223 -0.103 0.000 3.635 173 L HA 0.246 4.586 4.340 0.001 0.000 0.338 173 L C -0.029 176.825 176.870 -0.026 0.000 1.275 173 L CA -0.065 54.745 54.840 -0.049 0.000 1.092 173 L CB 0.439 42.491 42.059 -0.012 0.000 1.465 173 L HN 0.206 nan 8.230 nan 0.000 0.625 174 S N 0.000 115.671 115.700 -0.048 0.000 2.498 174 S HA 0.000 4.470 4.470 0.001 0.000 0.327 174 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 174 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517