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 1fj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSATLGGKVT ITcKASQDIN KYIAWYQHKP GKGPRLLIHY DATA SEQUENCE TSTLQPGNPS RFSGSGSGRD YSFSISNLEA EDIAIYYcLQ YDNLQRTFGG DATA SEQUENCE GTKVEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 I N 1.330 121.895 120.570 -0.008 0.000 2.533 2 I HA 0.033 4.204 4.170 0.000 0.000 0.284 2 I C 0.822 176.938 176.117 -0.003 0.000 1.109 2 I CA 0.295 61.591 61.300 -0.006 0.000 1.412 2 I CB 0.533 38.523 38.000 -0.017 0.000 1.396 2 I HN 0.126 nan 8.210 nan 0.000 0.543 3 Q N 6.702 126.507 119.800 0.010 0.000 2.235 3 Q HA 0.403 4.743 4.340 0.000 0.000 0.250 3 Q C -1.117 174.897 176.000 0.023 0.000 0.909 3 Q CA -0.747 55.068 55.803 0.019 0.000 0.910 3 Q CB 1.238 29.993 28.738 0.027 0.000 1.223 3 Q HN 0.477 nan 8.270 nan 0.000 0.432 4 M N 3.208 122.826 119.600 0.030 0.000 2.046 4 M HA 0.184 4.664 4.480 0.000 0.000 0.309 4 M C -0.566 175.772 176.300 0.064 0.000 0.935 4 M CA -0.401 54.919 55.300 0.034 0.000 0.915 4 M CB 0.992 33.593 32.600 0.002 0.000 1.474 4 M HN 0.598 nan 8.290 nan 0.000 0.415 5 T N 2.730 117.329 114.554 0.075 0.000 2.753 5 T HA 0.435 4.785 4.350 0.000 0.000 0.297 5 T C -0.419 174.350 174.700 0.115 0.000 0.981 5 T CA -0.415 61.738 62.100 0.087 0.000 0.956 5 T CB 0.918 69.830 68.868 0.072 0.000 0.936 5 T HN 0.745 nan 8.240 nan 0.000 0.463 6 Q N 3.667 123.547 119.800 0.133 0.000 2.230 6 Q HA 0.632 4.972 4.340 0.000 0.000 0.253 6 Q C -0.927 175.170 176.000 0.162 0.000 0.919 6 Q CA -0.645 55.267 55.803 0.183 0.000 0.908 6 Q CB 1.091 29.953 28.738 0.206 0.000 1.245 6 Q HN 0.892 nan 8.270 nan 0.000 0.437 7 S N 3.039 118.846 115.700 0.179 0.000 2.547 7 S HA 0.659 5.129 4.470 0.000 0.000 0.270 7 S C -2.913 171.761 174.600 0.124 0.000 1.150 7 S CA -1.202 57.077 58.200 0.130 0.000 0.850 7 S CB 1.881 65.141 63.200 0.100 0.000 1.118 7 S HN 0.591 nan 8.310 nan 0.000 0.461 8 P HA 0.259 nan 4.420 nan 0.000 0.277 8 P C 0.736 178.085 177.300 0.082 0.000 1.276 8 P CA -0.427 62.718 63.100 0.075 0.000 0.788 8 P CB 0.688 32.421 31.700 0.056 0.000 1.114 9 S N -2.110 113.631 115.700 0.067 0.000 2.558 9 S HA 0.152 4.622 4.470 0.000 0.000 0.217 9 S C 0.716 175.348 174.600 0.053 0.000 0.975 9 S CA 0.047 58.284 58.200 0.062 0.000 0.912 9 S CB -0.349 62.883 63.200 0.054 0.000 0.776 9 S HN 0.499 nan 8.310 nan 0.000 0.526 10 S N -0.368 115.365 115.700 0.055 0.000 2.542 10 S HA 0.690 5.160 4.470 0.000 0.000 0.276 10 S C -1.659 172.973 174.600 0.054 0.000 1.148 10 S CA -0.793 57.440 58.200 0.055 0.000 0.886 10 S CB 1.141 64.368 63.200 0.045 0.000 1.109 10 S HN 0.398 nan 8.310 nan 0.000 0.458 11 L N 2.124 123.383 121.223 0.060 0.000 2.409 11 L HA 0.741 5.081 4.340 0.000 0.000 0.262 11 L C -0.559 176.350 176.870 0.066 0.000 0.992 11 L CA -0.620 54.251 54.840 0.051 0.000 0.817 11 L CB 2.386 44.466 42.059 0.035 0.000 1.350 11 L HN 0.598 nan 8.230 nan 0.000 0.411 12 S N 1.430 117.168 115.700 0.063 0.000 2.746 12 S HA 0.822 5.292 4.470 0.000 0.000 0.273 12 S C -0.898 173.739 174.600 0.061 0.000 1.172 12 S CA -0.304 57.948 58.200 0.086 0.000 1.116 12 S CB 1.007 64.272 63.200 0.108 0.000 1.057 12 S HN 0.683 nan 8.310 nan 0.000 0.483 13 A N 2.910 125.756 122.820 0.043 0.000 2.386 13 A HA 0.907 5.227 4.320 0.000 0.000 0.308 13 A C 0.229 177.814 177.584 0.002 0.000 1.128 13 A CA -0.752 51.294 52.037 0.014 0.000 0.789 13 A CB 1.036 20.031 19.000 -0.009 0.000 1.325 13 A HN 0.780 nan 8.150 nan 0.000 0.437 14 T N -0.214 114.332 114.554 -0.014 0.000 2.922 14 T HA 0.584 4.934 4.350 0.000 0.000 0.285 14 T C 0.261 174.936 174.700 -0.041 0.000 1.005 14 T CA -0.631 61.450 62.100 -0.031 0.000 1.061 14 T CB 0.262 69.114 68.868 -0.028 0.000 1.007 14 T HN 0.475 nan 8.240 nan 0.000 0.502 15 L N 1.839 123.032 121.223 -0.050 0.000 2.506 15 L HA 0.324 4.664 4.340 0.000 0.000 0.281 15 L C 1.864 178.704 176.870 -0.051 0.000 1.228 15 L CA 0.882 55.692 54.840 -0.050 0.000 0.850 15 L CB -0.386 41.642 42.059 -0.053 0.000 1.110 15 L HN 1.211 nan 8.230 nan 0.000 0.496 16 G N 1.780 110.545 108.800 -0.058 0.000 2.212 16 G HA2 -0.230 3.731 3.960 0.000 0.000 0.266 16 G HA3 -0.230 3.731 3.960 0.000 0.000 0.266 16 G C 0.539 175.399 174.900 -0.067 0.000 0.978 16 G CA 0.052 45.115 45.100 -0.062 0.000 0.632 16 G HN 1.047 nan 8.290 nan 0.000 0.537 17 G N -0.544 108.217 108.800 -0.064 0.000 2.547 17 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 17 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 17 G C -0.230 174.617 174.900 -0.089 0.000 1.211 17 G CA 0.115 45.175 45.100 -0.066 0.000 0.950 17 G HN 0.493 nan 8.290 nan 0.000 0.504 18 K N -0.797 119.549 120.400 -0.091 0.000 2.182 18 K HA 0.547 4.867 4.320 0.000 0.000 0.262 18 K C -0.509 176.022 176.600 -0.115 0.000 0.957 18 K CA -0.656 55.560 56.287 -0.119 0.000 0.842 18 K CB 1.634 34.064 32.500 -0.117 0.000 1.099 18 K HN 0.396 nan 8.250 nan 0.000 0.438 19 V N 0.031 119.856 119.914 -0.150 0.000 2.680 19 V HA 0.646 4.766 4.120 0.000 0.000 0.309 19 V C -0.737 175.248 176.094 -0.182 0.000 1.052 19 V CA -0.596 61.622 62.300 -0.136 0.000 0.908 19 V CB 1.709 33.457 31.823 -0.125 0.000 1.001 19 V HN 0.741 nan 8.190 nan 0.000 0.431 20 T N 5.388 119.864 114.554 -0.130 0.000 2.841 20 T HA 0.701 5.051 4.350 0.000 0.000 0.285 20 T C -0.443 174.220 174.700 -0.061 0.000 0.991 20 T CA -0.153 61.866 62.100 -0.136 0.000 0.966 20 T CB 1.264 70.073 68.868 -0.099 0.000 0.962 20 T HN 0.664 nan 8.240 nan 0.000 0.438 21 I N 3.086 123.626 120.570 -0.050 0.000 2.493 21 I HA 0.538 4.708 4.170 0.000 0.000 0.298 21 I C 0.677 176.863 176.117 0.116 0.000 0.998 21 I CA -0.825 60.512 61.300 0.061 0.000 1.137 21 I CB 2.138 40.213 38.000 0.125 0.000 1.310 21 I HN 0.666 nan 8.210 nan 0.000 0.445 22 T N 1.446 116.129 114.554 0.215 0.000 2.932 22 T HA 0.598 4.949 4.350 0.000 0.000 0.289 22 T C -0.865 174.087 174.700 0.420 0.000 1.039 22 T CA -0.758 61.520 62.100 0.295 0.000 1.024 22 T CB 1.896 70.870 68.868 0.177 0.000 1.090 22 T HN 0.682 nan 8.240 nan 0.000 0.496 23 c N 1.892 120.765 118.600 0.454 0.000 2.481 23 c HA 0.765 5.335 4.570 0.000 0.000 0.324 23 c C -0.836 173.414 174.090 0.268 0.000 1.170 23 c CA -0.669 55.863 56.329 0.339 0.000 1.361 23 c CB 0.535 43.204 42.510 0.266 0.000 1.977 23 c HN 1.161 nan 8.230 nan 0.000 0.459 24 K N 4.194 124.700 120.400 0.176 0.000 2.358 24 K HA 0.756 5.076 4.320 0.000 0.000 0.260 24 K C -0.249 176.417 176.600 0.110 0.000 0.956 24 K CA -0.151 56.219 56.287 0.138 0.000 0.834 24 K CB 1.452 34.008 32.500 0.094 0.000 1.102 24 K HN 0.870 nan 8.250 nan 0.000 0.431 25 A N 1.898 124.791 122.820 0.122 0.000 2.279 25 A HA 0.259 4.579 4.320 0.000 0.000 0.303 25 A C 0.706 178.323 177.584 0.055 0.000 1.108 25 A CA -0.390 51.694 52.037 0.077 0.000 0.830 25 A CB 0.762 19.813 19.000 0.085 0.000 1.106 25 A HN 0.865 nan 8.150 nan 0.000 0.493 26 S N -0.291 115.431 115.700 0.036 0.000 2.607 26 S HA 0.193 4.664 4.470 0.000 0.000 0.224 26 S C 0.380 174.994 174.600 0.024 0.000 0.969 26 S CA 0.551 58.768 58.200 0.028 0.000 0.927 26 S CB -0.704 62.508 63.200 0.021 0.000 0.772 26 S HN 0.962 nan 8.310 nan 0.000 0.533 27 Q N -0.926 118.891 119.800 0.029 0.000 2.756 27 Q HA 0.341 4.681 4.340 0.000 0.000 0.295 27 Q C -2.307 173.714 176.000 0.034 0.000 0.903 27 Q CA -1.100 54.717 55.803 0.024 0.000 0.768 27 Q CB 0.046 28.793 28.738 0.016 0.000 1.472 27 Q HN -0.031 nan 8.270 nan 0.000 0.416 28 D N 1.798 122.213 120.400 0.025 0.000 2.493 28 D HA 0.142 4.782 4.640 0.000 0.000 0.240 28 D C 0.596 176.914 176.300 0.029 0.000 1.142 28 D CA 0.532 54.551 54.000 0.031 0.000 0.872 28 D CB 0.668 41.474 40.800 0.010 0.000 1.173 28 D HN 0.567 nan 8.370 nan 0.000 0.467 29 I N -1.429 119.167 120.570 0.044 0.000 3.947 29 I HA 0.137 4.307 4.170 0.000 0.000 0.327 29 I C -0.203 175.842 176.117 -0.120 0.000 1.519 29 I CA -0.599 60.688 61.300 -0.022 0.000 1.122 29 I CB -0.082 37.874 38.000 -0.073 0.000 1.146 29 I HN 0.049 nan 8.210 nan 0.000 0.442 30 N N 3.468 122.102 118.700 -0.110 0.000 2.707 30 N HA -0.239 4.501 4.740 0.000 0.000 0.253 30 N C 0.094 175.284 175.510 -0.533 0.000 0.998 30 N CA 1.279 54.171 53.050 -0.263 0.000 0.751 30 N CB -0.966 37.349 38.487 -0.287 0.000 0.920 30 N HN 0.692 nan 8.380 nan 0.000 0.539 31 K N -2.667 117.553 120.400 -0.301 0.000 3.407 31 K HA -0.245 4.075 4.320 0.000 0.000 0.312 31 K C -0.839 175.433 176.600 -0.546 0.000 1.302 31 K CA 1.156 57.177 56.287 -0.442 0.000 0.931 31 K CB -1.231 30.853 32.500 -0.694 0.000 1.257 31 K HN 0.342 nan 8.250 nan 0.000 0.454 32 Y N 0.783 120.827 120.300 -0.426 0.000 2.767 32 Y HA 0.301 4.851 4.550 0.000 0.000 0.354 32 Y C 0.260 175.582 175.900 -0.964 0.000 1.292 32 Y CA -0.912 56.683 58.100 -0.842 0.000 1.749 32 Y CB -0.126 37.682 38.460 -1.088 0.000 1.841 32 Y HN -0.005 nan 8.280 nan 0.000 0.454 33 I N 0.349 120.673 120.570 -0.410 0.000 2.646 33 I HA 0.868 5.038 4.170 0.000 0.000 0.299 33 I C -0.117 176.029 176.117 0.049 0.000 1.036 33 I CA -1.620 59.479 61.300 -0.334 0.000 1.074 33 I CB 1.863 39.490 38.000 -0.621 0.000 1.258 33 I HN 0.187 nan 8.210 nan 0.000 0.430 34 A N 3.142 125.959 122.820 -0.005 0.000 2.454 34 A HA 0.882 5.202 4.320 0.000 0.000 0.302 34 A C -2.147 175.311 177.584 -0.209 0.000 1.079 34 A CA -0.515 51.558 52.037 0.060 0.000 0.731 34 A CB 0.929 20.017 19.000 0.147 0.000 1.299 34 A HN 0.656 nan 8.150 nan 0.000 0.413 35 W N 0.212 121.402 121.300 -0.184 0.000 2.702 35 W HA 0.681 5.341 4.660 0.000 0.000 0.331 35 W C -1.199 175.048 176.519 -0.453 0.000 1.049 35 W CA -0.020 57.171 57.345 -0.256 0.000 1.230 35 W CB 1.491 30.620 29.460 -0.551 0.000 1.408 35 W HN 0.606 nan 8.180 nan 0.000 0.492 36 Y N 0.965 121.347 120.300 0.136 0.000 2.524 36 Y HA 0.391 4.941 4.550 0.000 0.000 0.344 36 Y C -0.037 175.828 175.900 -0.058 0.000 1.012 36 Y CA -1.480 56.649 58.100 0.047 0.000 1.068 36 Y CB 2.042 40.544 38.460 0.070 0.000 1.249 36 Y HN 0.327 nan 8.280 nan 0.000 0.468 37 Q N 2.134 121.898 119.800 -0.060 0.000 2.322 37 Q HA 0.306 4.646 4.340 0.000 0.000 0.265 37 Q C -1.765 174.195 176.000 -0.067 0.000 0.985 37 Q CA -0.776 54.784 55.803 -0.405 0.000 0.849 37 Q CB 0.863 29.344 28.738 -0.428 0.000 1.274 37 Q HN 0.778 nan 8.270 nan 0.000 0.449 38 H N 4.023 122.980 119.070 -0.188 0.000 2.786 38 H HA 0.387 4.943 4.556 0.000 0.000 0.284 38 H C -1.303 173.993 175.328 -0.053 0.000 1.104 38 H CA -0.498 55.530 56.048 -0.034 0.000 1.339 38 H CB 0.526 30.362 29.762 0.123 0.000 1.427 38 H HN 0.555 nan 8.280 nan 0.000 0.497 39 K N 5.539 125.928 120.400 -0.019 0.000 2.118 39 K HA 0.267 4.587 4.320 0.000 0.000 0.267 39 K C -2.327 174.156 176.600 -0.195 0.000 0.991 39 K CA -1.942 54.288 56.287 -0.094 0.000 0.916 39 K CB 0.878 33.365 32.500 -0.022 0.000 1.041 39 K HN 0.516 nan 8.250 nan 0.000 0.455 40 P HA -0.152 nan 4.420 nan 0.000 0.261 40 P C 0.547 177.790 177.300 -0.095 0.000 1.173 40 P CA 0.945 63.944 63.100 -0.169 0.000 0.760 40 P CB 0.454 32.101 31.700 -0.088 0.000 0.783 41 G N 2.025 110.776 108.800 -0.080 0.000 2.212 41 G HA2 -0.220 3.740 3.960 0.000 0.000 0.266 41 G HA3 -0.220 3.740 3.960 0.000 0.000 0.266 41 G C 0.220 175.130 174.900 0.017 0.000 0.978 41 G CA 0.295 45.384 45.100 -0.018 0.000 0.632 41 G HN 0.617 nan 8.290 nan 0.000 0.537 42 K N 0.419 120.841 120.400 0.037 0.000 2.245 42 K HA 0.688 5.008 4.320 0.000 0.000 0.234 42 K C 0.653 177.350 176.600 0.162 0.000 1.021 42 K CA -0.096 56.236 56.287 0.074 0.000 0.898 42 K CB 0.904 33.441 32.500 0.062 0.000 1.163 42 K HN 0.386 nan 8.250 nan 0.000 0.459 43 G N 1.009 109.868 108.800 0.098 0.000 2.451 43 G HA2 0.434 4.394 3.960 0.000 0.000 0.303 43 G HA3 0.434 4.394 3.960 0.000 0.000 0.303 43 G C -2.452 172.463 174.900 0.026 0.000 1.166 43 G CA -1.215 43.908 45.100 0.039 0.000 0.884 43 G HN 0.176 nan 8.290 nan 0.000 0.514 44 P HA 0.090 nan 4.420 nan 0.000 0.262 44 P C -0.187 177.183 177.300 0.117 0.000 1.182 44 P CA 0.204 63.240 63.100 -0.106 0.000 0.761 44 P CB 0.501 31.985 31.700 -0.359 0.000 0.795 45 R N 3.755 124.358 120.500 0.171 0.000 2.295 45 R HA 0.355 4.695 4.340 0.000 0.000 0.324 45 R C -0.721 175.624 176.300 0.075 0.000 0.968 45 R CA -1.045 55.129 56.100 0.123 0.000 0.837 45 R CB 0.492 30.819 30.300 0.044 0.000 1.133 45 R HN 0.343 nan 8.270 nan 0.000 0.450 46 L N 5.060 126.281 121.223 -0.004 0.000 2.462 46 L HA 0.051 4.391 4.340 0.000 0.000 0.272 46 L C -0.285 176.475 176.870 -0.184 0.000 1.166 46 L CA 0.423 55.060 54.840 -0.337 0.000 0.880 46 L CB 0.820 42.748 42.059 -0.217 0.000 1.142 46 L HN 0.784 nan 8.230 nan 0.000 0.473 47 L N 5.628 126.723 121.223 -0.214 0.000 2.586 47 L HA 0.409 4.749 4.340 0.000 0.000 0.204 47 L C 0.032 176.959 176.870 0.096 0.000 1.053 47 L CA 0.668 55.468 54.840 -0.065 0.000 0.856 47 L CB 0.180 42.140 42.059 -0.166 0.000 1.192 47 L HN 0.453 nan 8.230 nan 0.000 0.484 48 I N -0.444 120.199 120.570 0.123 0.000 2.533 48 I HA 0.282 4.452 4.170 0.000 0.000 0.290 48 I C -0.823 175.452 176.117 0.263 0.000 1.056 48 I CA -0.429 61.016 61.300 0.242 0.000 1.057 48 I CB 1.486 39.716 38.000 0.384 0.000 1.240 48 I HN 0.389 nan 8.210 nan 0.000 0.423 49 H N 3.765 122.943 119.070 0.180 0.000 2.834 49 H HA 0.493 5.049 4.556 0.000 0.000 0.369 49 H C -0.645 174.902 175.328 0.365 0.000 1.174 49 H CA -0.991 55.191 56.048 0.223 0.000 1.165 49 H CB 0.991 30.825 29.762 0.121 0.000 1.820 49 H HN 0.457 nan 8.280 nan 0.000 0.558 50 Y N 1.366 121.875 120.300 0.349 0.000 3.037 50 Y HA -0.352 4.198 4.550 0.000 0.000 0.204 50 Y C 1.671 177.650 175.900 0.132 0.000 1.275 50 Y CA 2.051 60.305 58.100 0.257 0.000 1.066 50 Y CB -1.721 36.867 38.460 0.214 0.000 1.305 50 Y HN 1.420 nan 8.280 nan 0.000 0.499 51 T N -2.630 111.953 114.554 0.049 0.000 10.265 51 T HA -0.397 3.953 4.350 0.000 0.000 0.414 51 T C 0.905 175.715 174.700 0.183 0.000 1.478 51 T CA 3.062 65.221 62.100 0.099 0.000 2.460 51 T CB -1.745 67.147 68.868 0.039 0.000 2.923 51 T HN 2.174 nan 8.240 nan 0.000 1.128 52 S N -1.226 114.533 115.700 0.099 0.000 3.051 52 S HA 0.376 4.846 4.470 0.000 0.000 0.250 52 S C -0.027 174.604 174.600 0.053 0.000 0.906 52 S CA 0.316 58.573 58.200 0.095 0.000 1.234 52 S CB 0.738 63.976 63.200 0.062 0.000 1.175 52 S HN 0.653 nan 8.310 nan 0.000 0.635 53 T N 3.491 118.033 114.554 -0.021 0.000 2.771 53 T HA 0.509 4.859 4.350 0.000 0.000 0.291 53 T C -0.518 174.135 174.700 -0.079 0.000 0.954 53 T CA -0.305 61.723 62.100 -0.120 0.000 1.045 53 T CB 1.135 69.775 68.868 -0.380 0.000 0.917 53 T HN 0.377 nan 8.240 nan 0.000 0.484 54 L N 4.473 125.721 121.223 0.041 0.000 2.369 54 L HA 0.299 4.639 4.340 0.000 0.000 0.279 54 L C 0.339 177.307 176.870 0.164 0.000 1.108 54 L CA -0.263 54.651 54.840 0.123 0.000 0.852 54 L CB 0.532 42.665 42.059 0.123 0.000 1.169 54 L HN 0.560 nan 8.230 nan 0.000 0.452 55 Q N 7.368 127.301 119.800 0.222 0.000 2.289 55 Q HA 0.284 4.624 4.340 0.000 0.000 0.273 55 Q C -2.316 173.772 176.000 0.146 0.000 1.029 55 Q CA -1.185 54.754 55.803 0.226 0.000 0.896 55 Q CB 0.696 29.537 28.738 0.171 0.000 1.182 55 Q HN 0.469 nan 8.270 nan 0.000 0.385 56 P HA 0.072 nan 4.420 nan 0.000 0.265 56 P C 0.079 177.429 177.300 0.082 0.000 1.187 56 P CA 1.306 64.461 63.100 0.092 0.000 0.766 56 P CB 0.584 32.328 31.700 0.073 0.000 0.820 57 G N 0.912 109.761 108.800 0.082 0.000 2.163 57 G HA2 -0.159 3.801 3.960 0.000 0.000 0.213 57 G HA3 -0.159 3.801 3.960 0.000 0.000 0.213 57 G C -0.101 174.864 174.900 0.108 0.000 0.991 57 G CA -0.535 44.612 45.100 0.079 0.000 0.653 57 G HN 0.582 nan 8.290 nan 0.000 0.518 58 N N 1.027 119.811 118.700 0.140 0.000 2.225 58 N HA 0.534 5.274 4.740 0.000 0.000 0.298 58 N C -2.812 172.827 175.510 0.214 0.000 1.076 58 N CA -1.050 52.130 53.050 0.217 0.000 0.792 58 N CB 2.694 41.340 38.487 0.265 0.000 1.498 58 N HN 0.106 nan 8.380 nan 0.000 0.474 59 P HA 0.056 nan 4.420 nan 0.000 0.271 59 P C 0.673 178.011 177.300 0.062 0.000 1.218 59 P CA -0.129 63.022 63.100 0.084 0.000 0.780 59 P CB 0.651 32.349 31.700 -0.003 0.000 0.901 60 S N 1.987 117.691 115.700 0.007 0.000 2.595 60 S HA -0.084 4.386 4.470 0.000 0.000 0.235 60 S C 1.366 175.905 174.600 -0.101 0.000 0.974 60 S CA 0.074 58.271 58.200 -0.006 0.000 0.942 60 S CB -0.671 62.524 63.200 -0.008 0.000 0.766 60 S HN 0.420 nan 8.310 nan 0.000 0.536 61 R N -0.170 120.184 120.500 -0.243 0.000 2.241 61 R HA 0.092 4.433 4.340 0.000 0.000 0.224 61 R C -0.501 175.512 176.300 -0.480 0.000 1.101 61 R CA 0.535 56.400 56.100 -0.393 0.000 0.995 61 R CB -0.302 29.666 30.300 -0.553 0.000 0.870 61 R HN 0.442 nan 8.270 nan 0.000 0.463 62 F N 0.799 120.701 119.950 -0.081 0.000 2.404 62 F HA 0.256 4.783 4.527 0.000 0.000 0.339 62 F C 0.708 176.428 175.800 -0.133 0.000 1.105 62 F CA -0.710 57.207 58.000 -0.138 0.000 1.087 62 F CB 1.535 40.594 39.000 0.098 0.000 1.143 62 F HN -0.118 nan 8.300 nan 0.000 0.491 63 S N 0.929 116.569 115.700 -0.100 0.000 2.588 63 S HA 0.954 5.424 4.470 0.000 0.000 0.269 63 S C -0.809 173.726 174.600 -0.108 0.000 1.157 63 S CA -0.657 57.510 58.200 -0.056 0.000 0.824 63 S CB 1.776 64.921 63.200 -0.092 0.000 1.126 63 S HN 1.020 nan 8.310 nan 0.000 0.464 64 G N -0.084 108.726 108.800 0.017 0.000 2.690 64 G HA2 0.808 4.768 3.960 0.000 0.000 0.291 64 G HA3 0.808 4.768 3.960 0.000 0.000 0.291 64 G C -0.925 174.030 174.900 0.091 0.000 1.403 64 G CA -0.235 44.905 45.100 0.068 0.000 0.864 64 G HN 1.828 nan 8.290 nan 0.000 0.480 65 S N -1.506 114.279 115.700 0.141 0.000 2.636 65 S HA 0.967 5.437 4.470 0.000 0.000 0.268 65 S C -0.073 174.628 174.600 0.169 0.000 1.159 65 S CA 0.218 58.486 58.200 0.112 0.000 0.815 65 S CB 1.545 64.764 63.200 0.032 0.000 1.130 65 S HN 2.760 nan 8.310 nan 0.000 0.471 66 G N -0.072 108.760 108.800 0.053 0.000 2.371 66 G HA2 0.488 4.449 3.960 0.000 0.000 0.663 66 G HA3 0.488 4.449 3.960 0.000 0.000 0.663 66 G C -0.546 174.210 174.900 -0.240 0.000 1.311 66 G CA 0.374 45.388 45.100 -0.143 0.000 0.985 66 G HN 2.468 nan 8.290 nan 0.000 0.566 67 S N -1.876 113.433 115.700 -0.651 0.000 2.655 67 S HA 0.920 5.390 4.470 0.000 0.000 0.266 67 S C 1.278 175.598 174.600 -0.466 0.000 1.149 67 S CA 0.739 58.711 58.200 -0.380 0.000 0.818 67 S CB 1.024 64.130 63.200 -0.157 0.000 1.130 67 S HN 3.105 nan 8.310 nan 0.000 0.476 68 G N 1.982 110.699 108.800 -0.139 0.000 2.620 68 G HA2 -0.337 3.623 3.960 0.000 0.000 0.315 68 G HA3 -0.337 3.623 3.960 0.000 0.000 0.315 68 G C 0.455 175.354 174.900 -0.002 0.000 1.179 68 G CA 0.780 45.832 45.100 -0.080 0.000 0.971 68 G HN 1.054 nan 8.290 nan 0.000 0.544 69 R N 0.966 121.425 120.500 -0.068 0.000 2.404 69 R HA 0.273 4.613 4.340 0.000 0.000 0.237 69 R C -0.490 175.804 176.300 -0.010 0.000 0.907 69 R CA 0.272 56.403 56.100 0.051 0.000 1.063 69 R CB 0.689 31.004 30.300 0.025 0.000 1.134 69 R HN 0.416 nan 8.270 nan 0.000 0.529 70 D N 0.407 120.600 120.400 -0.345 0.000 2.381 70 D HA 0.234 4.874 4.640 0.000 0.000 0.235 70 D C -0.862 175.077 176.300 -0.602 0.000 1.068 70 D CA -0.085 53.731 54.000 -0.306 0.000 0.832 70 D CB 1.443 42.138 40.800 -0.175 0.000 1.101 70 D HN -0.056 nan 8.370 nan 0.000 0.515 71 Y N 0.099 120.474 120.300 0.124 0.000 2.602 71 Y HA 0.457 5.007 4.550 0.000 0.000 0.342 71 Y C 0.566 176.640 175.900 0.290 0.000 1.029 71 Y CA -0.822 57.402 58.100 0.207 0.000 1.080 71 Y CB 2.115 40.738 38.460 0.271 0.000 1.284 71 Y HN 0.285 nan 8.280 nan 0.000 0.485 72 S N 0.825 116.786 115.700 0.435 0.000 2.579 72 S HA 0.798 5.268 4.470 0.000 0.000 0.272 72 S C -1.805 172.823 174.600 0.046 0.000 1.141 72 S CA -0.732 57.606 58.200 0.230 0.000 0.843 72 S CB 2.215 65.462 63.200 0.079 0.000 1.122 72 S HN 0.650 nan 8.310 nan 0.000 0.468 73 F N 0.866 120.509 119.950 -0.511 0.000 2.591 73 F HA 0.810 5.337 4.527 0.000 0.000 0.309 73 F C -1.019 174.500 175.800 -0.467 0.000 1.098 73 F CA -0.041 57.477 58.000 -0.804 0.000 0.937 73 F CB 2.001 39.755 39.000 -2.076 0.000 1.250 73 F HN 0.774 nan 8.300 nan 0.000 0.447 74 S N 4.917 119.926 115.700 -1.152 0.000 2.632 74 S HA 0.748 5.218 4.470 0.000 0.000 0.289 74 S C -1.194 172.847 174.600 -0.932 0.000 1.115 74 S CA -0.729 56.954 58.200 -0.863 0.000 0.889 74 S CB 1.991 64.931 63.200 -0.434 0.000 1.116 74 S HN 0.544 nan 8.310 nan 0.000 0.486 75 I N 2.339 122.571 120.570 -0.563 0.000 2.468 75 I HA 0.341 4.511 4.170 0.000 0.000 0.284 75 I C -0.014 175.911 176.117 -0.320 0.000 1.038 75 I CA -0.367 60.691 61.300 -0.403 0.000 1.083 75 I CB 1.756 39.617 38.000 -0.230 0.000 1.223 75 I HN 0.649 nan 8.210 nan 0.000 0.443 76 S N 2.990 118.499 115.700 -0.318 0.000 2.722 76 S HA 0.484 4.954 4.470 0.000 0.000 0.292 76 S C 0.191 174.663 174.600 -0.213 0.000 1.135 76 S CA -0.638 57.426 58.200 -0.226 0.000 1.003 76 S CB 1.121 64.206 63.200 -0.192 0.000 1.067 76 S HN 0.765 nan 8.310 nan 0.000 0.546 77 N N -0.553 118.055 118.700 -0.153 0.000 2.714 77 N HA -0.169 4.571 4.740 0.000 0.000 0.252 77 N C -0.697 174.733 175.510 -0.133 0.000 1.014 77 N CA 0.432 53.405 53.050 -0.128 0.000 0.735 77 N CB -1.594 36.817 38.487 -0.127 0.000 0.924 77 N HN 0.635 nan 8.380 nan 0.000 0.540 78 L N 0.567 121.717 121.223 -0.122 0.000 2.706 78 L HA -0.104 4.236 4.340 0.000 0.000 0.282 78 L C 0.502 177.333 176.870 -0.066 0.000 1.219 78 L CA 1.085 55.868 54.840 -0.095 0.000 0.935 78 L CB 0.354 42.371 42.059 -0.069 0.000 1.204 78 L HN 0.120 nan 8.230 nan 0.000 0.491 79 E N 3.890 124.060 120.200 -0.049 0.000 2.248 79 E HA 0.299 4.649 4.350 0.000 0.000 0.272 79 E C 0.845 177.445 176.600 0.001 0.000 1.008 79 E CA 0.216 56.600 56.400 -0.026 0.000 0.856 79 E CB 1.468 31.157 29.700 -0.017 0.000 1.120 79 E HN 0.707 nan 8.360 nan 0.000 0.397 80 A N 2.363 125.177 122.820 -0.009 0.000 1.948 80 A HA -0.222 4.099 4.320 0.000 0.000 0.220 80 A C 1.402 178.994 177.584 0.014 0.000 1.177 80 A CA 1.759 53.789 52.037 -0.011 0.000 0.636 80 A CB -0.367 18.617 19.000 -0.027 0.000 0.815 80 A HN 0.570 nan 8.150 nan 0.000 0.449 81 E N -0.044 120.178 120.200 0.037 0.000 2.489 81 E HA -0.029 4.321 4.350 0.000 0.000 0.193 81 E C -0.165 176.511 176.600 0.126 0.000 1.057 81 E CA 0.456 56.894 56.400 0.064 0.000 0.866 81 E CB -0.383 29.352 29.700 0.058 0.000 0.916 81 E HN 0.501 nan 8.360 nan 0.000 0.500 82 D N 1.862 122.357 120.400 0.158 0.000 2.363 82 D HA 0.036 4.676 4.640 0.000 0.000 0.220 82 D C 1.193 177.682 176.300 0.315 0.000 0.994 82 D CA 0.080 54.253 54.000 0.288 0.000 0.890 82 D CB -0.186 40.778 40.800 0.273 0.000 0.906 82 D HN 0.483 nan 8.370 nan 0.000 0.530 83 I N -1.307 119.379 120.570 0.192 0.000 2.710 83 I HA 0.346 4.516 4.170 0.000 0.000 0.286 83 I C 0.226 176.452 176.117 0.181 0.000 1.181 83 I CA -0.273 61.138 61.300 0.186 0.000 1.430 83 I CB 0.500 38.559 38.000 0.100 0.000 1.367 83 I HN -0.109 nan 8.210 nan 0.000 0.577 84 A N 5.926 128.875 122.820 0.215 0.000 2.343 84 A HA 0.613 4.933 4.320 0.000 0.000 0.296 84 A C -1.240 176.401 177.584 0.095 0.000 1.020 84 A CA -0.817 51.260 52.037 0.066 0.000 0.579 84 A CB 0.404 19.333 19.000 -0.117 0.000 1.441 84 A HN 0.693 nan 8.150 nan 0.000 0.552 85 I N 0.875 121.417 120.570 -0.047 0.000 2.354 85 I HA 0.457 4.627 4.170 0.000 0.000 0.292 85 I C -1.269 174.734 176.117 -0.189 0.000 0.989 85 I CA -0.384 60.887 61.300 -0.048 0.000 1.188 85 I CB 1.237 39.187 38.000 -0.084 0.000 1.342 85 I HN 0.580 nan 8.210 nan 0.000 0.457 86 Y N 5.482 125.699 120.300 -0.138 0.000 2.361 86 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 86 Y C -0.645 175.164 175.900 -0.152 0.000 1.101 86 Y CA -0.475 57.597 58.100 -0.047 0.000 1.137 86 Y CB 1.220 39.706 38.460 0.043 0.000 1.207 86 Y HN 0.312 nan 8.280 nan 0.000 0.463 87 Y N 0.981 121.479 120.300 0.330 0.000 2.442 87 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 87 Y C -0.141 175.867 175.900 0.179 0.000 0.976 87 Y CA -1.494 56.772 58.100 0.276 0.000 1.040 87 Y CB 1.394 39.979 38.460 0.208 0.000 1.228 87 Y HN 0.730 nan 8.280 nan 0.000 0.451 88 c N 3.226 121.837 118.600 0.018 0.000 2.351 88 c HA 0.845 5.415 4.570 0.000 0.000 0.359 88 c C -0.621 173.345 174.090 -0.206 0.000 1.193 88 c CA -1.037 54.892 56.329 -0.667 0.000 2.270 88 c CB 1.212 42.957 42.510 -1.275 0.000 2.369 88 c HN 0.841 nan 8.230 nan 0.000 0.553 89 L N 2.597 123.636 121.223 -0.307 0.000 2.505 89 L HA 0.489 4.829 4.340 0.000 0.000 0.266 89 L C -1.137 175.607 176.870 -0.210 0.000 0.954 89 L CA -0.031 54.629 54.840 -0.299 0.000 0.852 89 L CB 1.977 43.868 42.059 -0.280 0.000 1.282 89 L HN 1.150 nan 8.230 nan 0.000 0.403 90 Q N 4.234 123.893 119.800 -0.235 0.000 2.245 90 Q HA 0.501 4.842 4.340 0.000 0.000 0.256 90 Q C -1.029 174.917 176.000 -0.089 0.000 0.942 90 Q CA -0.248 55.432 55.803 -0.205 0.000 0.896 90 Q CB 1.353 29.970 28.738 -0.203 0.000 1.272 90 Q HN 0.561 nan 8.270 nan 0.000 0.442 91 Y N -1.014 119.224 120.300 -0.102 0.000 2.712 91 Y HA 0.427 4.977 4.550 0.000 0.000 0.250 91 Y C 0.045 175.889 175.900 -0.093 0.000 1.101 91 Y CA -0.872 57.154 58.100 -0.124 0.000 1.118 91 Y CB 0.096 38.465 38.460 -0.152 0.000 1.203 91 Y HN 0.740 nan 8.280 nan 0.000 0.587 92 D N 1.183 121.513 120.400 -0.117 0.000 2.224 92 D HA -0.079 4.561 4.640 0.000 0.000 0.205 92 D C 0.327 176.637 176.300 0.016 0.000 0.965 92 D CA 1.077 55.102 54.000 0.042 0.000 0.852 92 D CB 0.351 41.203 40.800 0.086 0.000 0.947 92 D HN 0.515 nan 8.370 nan 0.000 0.494 93 N N -1.198 117.496 118.700 -0.010 0.000 2.402 93 N HA 0.168 4.909 4.740 0.000 0.000 0.294 93 N C 0.504 176.003 175.510 -0.018 0.000 1.203 93 N CA -0.687 52.357 53.050 -0.010 0.000 0.838 93 N CB 0.951 39.429 38.487 -0.015 0.000 1.306 93 N HN -0.236 nan 8.380 nan 0.000 0.510 94 L N 0.443 121.654 121.223 -0.019 0.000 2.217 94 L HA 0.026 4.366 4.340 0.000 0.000 0.211 94 L C 0.517 177.367 176.870 -0.034 0.000 1.107 94 L CA 1.357 56.181 54.840 -0.026 0.000 0.783 94 L CB -1.050 40.995 42.059 -0.023 0.000 0.919 94 L HN 0.658 nan 8.230 nan 0.000 0.442 95 Q N 1.787 121.568 119.800 -0.032 0.000 3.181 95 Q HA 0.088 4.428 4.340 0.000 0.000 0.293 95 Q C 0.186 176.150 176.000 -0.059 0.000 1.406 95 Q CA -0.090 55.691 55.803 -0.037 0.000 1.026 95 Q CB -0.560 28.163 28.738 -0.025 0.000 1.630 95 Q HN 0.488 nan 8.270 nan 0.000 0.553 96 R N -0.100 120.348 120.500 -0.086 0.000 2.585 96 R HA 0.214 4.554 4.340 0.000 0.000 0.275 96 R C -0.212 175.959 176.300 -0.214 0.000 1.018 96 R CA 0.251 56.259 56.100 -0.153 0.000 1.072 96 R CB -0.122 30.058 30.300 -0.200 0.000 0.953 96 R HN 0.160 nan 8.270 nan 0.000 0.419 97 T N 0.175 114.578 114.554 -0.252 0.000 2.893 97 T HA 0.538 4.888 4.350 0.000 0.000 0.291 97 T C -0.512 174.005 174.700 -0.305 0.000 1.028 97 T CA -0.874 61.104 62.100 -0.203 0.000 0.995 97 T CB 1.116 69.942 68.868 -0.070 0.000 1.051 97 T HN 0.428 nan 8.240 nan 0.000 0.470 98 F N 0.707 120.616 119.950 -0.069 0.000 2.425 98 F HA 0.650 5.177 4.527 0.000 0.000 0.331 98 F C 1.357 177.159 175.800 0.002 0.000 1.085 98 F CA -0.428 57.534 58.000 -0.064 0.000 1.028 98 F CB 1.363 40.285 39.000 -0.130 0.000 1.177 98 F HN 0.980 nan 8.300 nan 0.000 0.487 99 G N 0.335 109.285 108.800 0.251 0.000 2.599 99 G HA2 0.368 4.329 3.960 0.000 0.000 0.264 99 G HA3 0.368 4.329 3.960 0.000 0.000 0.264 99 G C 0.996 176.076 174.900 0.300 0.000 1.200 99 G CA -0.316 44.903 45.100 0.198 0.000 0.896 99 G HN 0.930 nan 8.290 nan 0.000 0.536 100 G N -1.054 107.877 108.800 0.217 0.000 2.535 100 G HA2 0.427 4.387 3.960 0.000 0.000 0.218 100 G HA3 0.427 4.387 3.960 0.000 0.000 0.218 100 G C 1.052 176.085 174.900 0.222 0.000 1.122 100 G CA 1.036 46.262 45.100 0.211 0.000 0.769 100 G HN 2.014 nan 8.290 nan 0.000 0.549 101 G N -2.274 106.609 108.800 0.138 0.000 2.690 101 G HA2 0.190 4.150 3.960 0.000 0.000 0.686 101 G HA3 0.190 4.150 3.960 0.000 0.000 0.686 101 G C -0.605 174.229 174.900 -0.110 0.000 1.277 101 G CA -0.354 44.557 45.100 -0.315 0.000 0.799 101 G HN 0.703 nan 8.290 nan 0.000 0.613 102 T N 1.275 115.759 114.554 -0.116 0.000 2.937 102 T HA 0.493 4.843 4.350 0.000 0.000 0.297 102 T C 0.071 174.816 174.700 0.074 0.000 0.991 102 T CA -0.626 61.500 62.100 0.042 0.000 0.990 102 T CB 1.627 70.575 68.868 0.133 0.000 0.991 102 T HN 0.727 nan 8.240 nan 0.000 0.440 103 K N 3.313 123.752 120.400 0.066 0.000 2.316 103 K HA 0.486 4.806 4.320 0.000 0.000 0.289 103 K C -0.726 175.951 176.600 0.128 0.000 1.070 103 K CA -0.424 55.920 56.287 0.096 0.000 0.928 103 K CB 0.432 32.973 32.500 0.068 0.000 1.039 103 K HN 0.326 nan 8.250 nan 0.000 0.480 104 V N 5.279 125.306 119.914 0.188 0.000 2.350 104 V HA 0.245 4.365 4.120 0.000 0.000 0.276 104 V C -0.318 175.865 176.094 0.148 0.000 1.028 104 V CA -0.525 61.869 62.300 0.156 0.000 0.860 104 V CB 1.160 33.087 31.823 0.173 0.000 0.990 104 V HN 0.840 nan 8.190 nan 0.000 0.453 105 E N 4.278 124.552 120.200 0.123 0.000 2.299 105 E HA 0.554 4.904 4.350 0.000 0.000 0.265 105 E C -1.192 175.475 176.600 0.112 0.000 0.911 105 E CA -1.038 55.444 56.400 0.137 0.000 0.789 105 E CB 2.594 32.405 29.700 0.184 0.000 1.246 105 E HN 0.354 nan 8.360 nan 0.000 0.427 106 I N 1.933 122.559 120.570 0.094 0.000 2.395 106 I HA 0.165 4.335 4.170 0.000 0.000 0.289 106 I C 0.206 176.349 176.117 0.044 0.000 1.023 106 I CA -0.269 61.051 61.300 0.034 0.000 1.350 106 I CB 0.689 38.667 38.000 -0.037 0.000 1.409 106 I HN 0.405 nan 8.210 nan 0.000 0.507 107 K N 7.250 127.657 120.400 0.011 0.000 2.263 107 K HA 0.528 4.849 4.320 0.000 0.000 0.272 107 K C -0.465 176.041 176.600 -0.157 0.000 1.033 107 K CA -0.559 55.737 56.287 0.015 0.000 0.884 107 K CB 0.981 33.530 32.500 0.081 0.000 1.107 107 K HN 0.713 nan 8.250 nan 0.000 0.460 108 R N 2.315 122.543 120.500 -0.452 0.000 2.905 108 R HA 0.647 4.987 4.340 0.000 0.000 0.260 108 R C -1.155 174.943 176.300 -0.336 0.000 1.086 108 R CA -0.860 55.002 56.100 -0.396 0.000 0.978 108 R CB 0.297 30.337 30.300 -0.434 0.000 1.215 108 R HN 0.407 nan 8.270 nan 0.000 0.480 109 A N 0.848 123.584 122.820 -0.141 0.000 2.483 109 A HA 0.198 4.518 4.320 0.000 0.000 0.238 109 A C -0.545 177.126 177.584 0.145 0.000 1.070 109 A CA -0.090 51.956 52.037 0.016 0.000 0.770 109 A CB -0.299 18.714 19.000 0.021 0.000 1.008 109 A HN 0.689 nan 8.150 nan 0.000 0.497 110 D N 0.156 120.710 120.400 0.256 0.000 2.419 110 D HA 0.441 5.081 4.640 0.000 0.000 0.236 110 D C 0.161 176.643 176.300 0.302 0.000 1.165 110 D CA 1.592 55.814 54.000 0.370 0.000 0.882 110 D CB 0.857 41.813 40.800 0.260 0.000 1.201 110 D HN 0.804 nan 8.370 nan 0.000 0.443 111 A N 0.500 123.550 122.820 0.383 0.000 2.488 111 A HA 0.668 4.988 4.320 0.000 0.000 0.298 111 A C -0.766 176.975 177.584 0.262 0.000 1.044 111 A CA -0.638 51.561 52.037 0.270 0.000 0.693 111 A CB 1.517 20.655 19.000 0.230 0.000 1.272 111 A HN 0.532 nan 8.150 nan 0.000 0.402 112 A N 3.422 126.342 122.820 0.167 0.000 2.327 112 A HA 0.802 5.122 4.320 0.000 0.000 0.283 112 A C -2.238 175.378 177.584 0.054 0.000 1.127 112 A CA -1.449 50.638 52.037 0.082 0.000 0.810 112 A CB -0.113 18.938 19.000 0.086 0.000 1.066 112 A HN 0.615 nan 8.150 nan 0.000 0.492 113 P HA 0.249 nan 4.420 nan 0.000 0.276 113 P C -0.578 176.753 177.300 0.052 0.000 1.244 113 P CA -0.032 63.111 63.100 0.072 0.000 0.801 113 P CB 0.841 32.488 31.700 -0.088 0.000 1.006 114 T N 1.215 115.825 114.554 0.092 0.000 2.756 114 T HA 0.335 4.685 4.350 0.000 0.000 0.290 114 T C -0.029 174.722 174.700 0.084 0.000 0.985 114 T CA -0.340 61.803 62.100 0.071 0.000 0.955 114 T CB 0.368 69.281 68.868 0.076 0.000 0.930 114 T HN 0.088 nan 8.240 nan 0.000 0.451 115 V N 3.487 123.428 119.914 0.046 0.000 2.435 115 V HA 0.636 4.756 4.120 0.000 0.000 0.290 115 V C 0.032 176.147 176.094 0.036 0.000 1.030 115 V CA -0.709 61.616 62.300 0.042 0.000 0.881 115 V CB 1.723 33.530 31.823 -0.026 0.000 0.983 115 V HN 0.927 nan 8.190 nan 0.000 0.445 116 S N 4.772 120.519 115.700 0.078 0.000 2.538 116 S HA 0.699 5.169 4.470 0.000 0.000 0.288 116 S C -0.588 173.928 174.600 -0.140 0.000 1.108 116 S CA -0.415 57.758 58.200 -0.046 0.000 0.971 116 S CB 2.047 65.278 63.200 0.052 0.000 1.041 116 S HN 0.682 nan 8.310 nan 0.000 0.483 117 I N 2.216 122.594 120.570 -0.320 0.000 2.707 117 I HA 0.726 4.896 4.170 0.000 0.000 0.309 117 I C -1.817 173.951 176.117 -0.583 0.000 1.001 117 I CA -1.077 60.130 61.300 -0.155 0.000 1.129 117 I CB 1.048 39.115 38.000 0.112 0.000 1.308 117 I HN 0.614 nan 8.210 nan 0.000 0.466 118 F N 5.950 125.940 119.950 0.067 0.000 2.588 118 F HA 0.478 5.005 4.527 0.000 0.000 0.318 118 F C -2.331 173.383 175.800 -0.142 0.000 1.155 118 F CA -1.595 56.354 58.000 -0.085 0.000 0.967 118 F CB 1.639 40.566 39.000 -0.121 0.000 1.236 118 F HN 0.244 nan 8.300 nan 0.000 0.455 119 P HA 0.332 nan 4.420 nan 0.000 0.278 119 P C -2.757 174.417 177.300 -0.210 0.000 1.266 119 P CA -1.768 61.077 63.100 -0.425 0.000 0.807 119 P CB 0.427 31.596 31.700 -0.885 0.000 1.094 120 P HA 0.039 nan 4.420 nan 0.000 0.269 120 P C 0.247 177.443 177.300 -0.172 0.000 1.209 120 P CA 0.241 63.170 63.100 -0.284 0.000 0.776 120 P CB 0.127 31.535 31.700 -0.486 0.000 0.876 121 S N 0.497 116.119 115.700 -0.130 0.000 2.632 121 S HA 0.171 4.641 4.470 0.000 0.000 0.267 121 S C 1.211 175.771 174.600 -0.067 0.000 1.276 121 S CA -0.232 57.918 58.200 -0.083 0.000 0.998 121 S CB 0.545 63.703 63.200 -0.070 0.000 0.953 121 S HN 0.321 nan 8.310 nan 0.000 0.547 122 S N 1.703 117.378 115.700 -0.042 0.000 2.356 122 S HA -0.140 4.330 4.470 0.000 0.000 0.223 122 S C 2.068 176.651 174.600 -0.028 0.000 1.032 122 S CA 1.381 59.565 58.200 -0.027 0.000 1.005 122 S CB -0.613 62.577 63.200 -0.016 0.000 0.867 122 S HN 0.895 nan 8.310 nan 0.000 0.449 123 E N 2.004 122.186 120.200 -0.031 0.000 2.070 123 E HA -0.288 4.062 4.350 0.000 0.000 0.197 123 E C 2.127 178.706 176.600 -0.036 0.000 1.004 123 E CA 1.317 57.699 56.400 -0.029 0.000 0.805 123 E CB -0.697 28.986 29.700 -0.028 0.000 0.744 123 E HN 0.703 nan 8.360 nan 0.000 0.451 124 Q N 0.846 120.615 119.800 -0.052 0.000 2.084 124 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 124 Q C 2.571 178.538 176.000 -0.055 0.000 0.978 124 Q CA 1.001 56.767 55.803 -0.062 0.000 0.844 124 Q CB -0.092 28.591 28.738 -0.091 0.000 0.898 124 Q HN 0.307 nan 8.270 nan 0.000 0.426 125 L N 0.172 121.362 121.223 -0.056 0.000 2.042 125 L HA -0.228 4.113 4.340 0.000 0.000 0.210 125 L C 2.515 179.379 176.870 -0.009 0.000 1.076 125 L CA 1.680 56.502 54.840 -0.029 0.000 0.749 125 L CB -0.676 41.379 42.059 -0.007 0.000 0.893 125 L HN 0.325 nan 8.230 nan 0.000 0.432 126 T N -0.901 113.646 114.554 -0.012 0.000 2.699 126 T HA -0.194 4.156 4.350 0.000 0.000 0.268 126 T C 1.930 176.626 174.700 -0.007 0.000 1.036 126 T CA 1.835 63.932 62.100 -0.006 0.000 1.147 126 T CB -0.167 68.696 68.868 -0.009 0.000 0.862 126 T HN 0.336 nan 8.240 nan 0.000 0.446 127 S N -0.119 115.572 115.700 -0.014 0.000 2.515 127 S HA 0.262 4.732 4.470 0.000 0.000 0.231 127 S C 1.775 176.368 174.600 -0.011 0.000 0.987 127 S CA 0.687 58.879 58.200 -0.014 0.000 0.936 127 S CB -0.117 63.071 63.200 -0.021 0.000 0.766 127 S HN 0.797 nan 8.310 nan 0.000 0.528 128 G N 0.606 109.401 108.800 -0.008 0.000 2.144 128 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 128 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 128 G C 0.131 175.026 174.900 -0.009 0.000 0.988 128 G CA -0.349 44.751 45.100 -0.001 0.000 0.659 128 G HN 0.856 nan 8.290 nan 0.000 0.522 129 G N -0.983 107.800 108.800 -0.029 0.000 2.511 129 G HA2 0.957 4.917 3.960 0.000 0.000 0.318 129 G HA3 0.957 4.917 3.960 0.000 0.000 0.318 129 G C -0.455 174.389 174.900 -0.093 0.000 1.210 129 G CA -0.139 44.931 45.100 -0.050 0.000 0.969 129 G HN 1.707 nan 8.290 nan 0.000 0.484 130 A N 0.263 123.001 122.820 -0.137 0.000 2.466 130 A HA 0.728 5.048 4.320 0.000 0.000 0.284 130 A C -0.566 176.843 177.584 -0.292 0.000 1.049 130 A CA -0.446 51.424 52.037 -0.278 0.000 0.760 130 A CB 1.323 20.119 19.000 -0.340 0.000 1.274 130 A HN 0.874 nan 8.150 nan 0.000 0.412 131 S N 0.781 116.295 115.700 -0.310 0.000 2.532 131 S HA 0.662 5.132 4.470 0.000 0.000 0.299 131 S C -0.510 173.918 174.600 -0.286 0.000 1.105 131 S CA -0.534 57.505 58.200 -0.269 0.000 1.018 131 S CB 1.733 64.820 63.200 -0.188 0.000 1.021 131 S HN 0.748 nan 8.310 nan 0.000 0.483 132 V N 3.451 123.182 119.914 -0.305 0.000 2.435 132 V HA 0.596 4.717 4.120 0.000 0.000 0.290 132 V C -0.383 175.644 176.094 -0.112 0.000 1.030 132 V CA -0.589 61.606 62.300 -0.175 0.000 0.881 132 V CB 1.616 33.332 31.823 -0.178 0.000 0.983 132 V HN 0.683 nan 8.190 nan 0.000 0.445 133 V N 3.141 123.128 119.914 0.123 0.000 2.680 133 V HA 0.516 4.636 4.120 0.000 0.000 0.309 133 V C -0.415 175.857 176.094 0.296 0.000 1.052 133 V CA -0.463 61.911 62.300 0.123 0.000 0.908 133 V CB 2.024 33.722 31.823 -0.209 0.000 1.001 133 V HN 0.968 nan 8.190 nan 0.000 0.431 134 c N 4.092 122.825 118.600 0.220 0.000 2.441 134 c HA 0.649 5.219 4.570 0.000 0.000 0.318 134 c C -0.420 173.692 174.090 0.037 0.000 1.222 134 c CA -0.775 55.623 56.329 0.115 0.000 1.474 134 c CB 0.619 43.125 42.510 -0.007 0.000 2.125 134 c HN 0.788 nan 8.230 nan 0.000 0.479 135 F N 3.627 123.715 119.950 0.231 0.000 2.427 135 F HA 0.586 5.113 4.527 0.000 0.000 0.346 135 F C -0.233 175.626 175.800 0.097 0.000 1.120 135 F CA -0.853 57.242 58.000 0.158 0.000 1.033 135 F CB 1.158 40.287 39.000 0.215 0.000 1.126 135 F HN 0.198 nan 8.300 nan 0.000 0.462 136 L N 4.469 125.861 121.223 0.283 0.000 2.324 136 L HA 0.326 4.666 4.340 0.000 0.000 0.274 136 L C -0.576 176.490 176.870 0.327 0.000 1.012 136 L CA -0.354 54.603 54.840 0.195 0.000 0.859 136 L CB 0.973 43.042 42.059 0.016 0.000 1.224 136 L HN 0.511 nan 8.230 nan 0.000 0.429 137 N N 3.084 121.932 118.700 0.246 0.000 2.456 137 N HA 0.360 5.100 4.740 0.000 0.000 0.296 137 N C -0.574 175.020 175.510 0.140 0.000 1.102 137 N CA -0.822 52.324 53.050 0.161 0.000 0.924 137 N CB 0.878 39.408 38.487 0.070 0.000 1.186 137 N HN 0.499 nan 8.380 nan 0.000 0.492 138 N N 1.467 120.161 118.700 -0.009 0.000 2.642 138 N HA -0.196 4.544 4.740 0.000 0.000 0.269 138 N C -1.330 174.204 175.510 0.040 0.000 1.073 138 N CA 0.980 54.002 53.050 -0.047 0.000 0.748 138 N CB -1.137 37.348 38.487 -0.003 0.000 0.894 138 N HN 0.415 nan 8.380 nan 0.000 0.548 139 F N -1.004 119.001 119.950 0.091 0.000 2.654 139 F HA 0.849 5.376 4.527 0.000 0.000 0.334 139 F C -0.559 175.412 175.800 0.286 0.000 1.078 139 F CA -1.317 56.723 58.000 0.067 0.000 0.986 139 F CB 1.366 40.248 39.000 -0.196 0.000 1.362 139 F HN 0.041 nan 8.300 nan 0.000 0.498 140 Y N 1.398 121.990 120.300 0.486 0.000 2.474 140 Y HA 0.449 4.999 4.550 0.000 0.000 0.326 140 Y C -2.988 173.261 175.900 0.582 0.000 1.160 140 Y CA -2.014 56.392 58.100 0.510 0.000 1.056 140 Y CB 2.318 40.952 38.460 0.290 0.000 1.330 140 Y HN 0.537 nan 8.280 nan 0.000 0.447 141 P HA 0.103 nan 4.420 nan 0.000 0.277 141 P C -0.079 177.233 177.300 0.021 0.000 1.276 141 P CA -0.069 62.527 63.100 -0.840 0.000 0.788 141 P CB 1.286 32.583 31.700 -0.672 0.000 1.114 142 K N -0.484 119.772 120.400 -0.240 0.000 2.147 142 K HA -0.082 4.238 4.320 0.000 0.000 0.205 142 K C 0.035 176.758 176.600 0.205 0.000 1.049 142 K CA 0.945 57.114 56.287 -0.196 0.000 0.936 142 K CB -0.412 31.525 32.500 -0.939 0.000 0.722 142 K HN 0.461 nan 8.250 nan 0.000 0.446 143 D N 1.523 121.942 120.400 0.031 0.000 2.451 143 D HA 0.014 4.654 4.640 0.000 0.000 0.254 143 D C -0.023 176.384 176.300 0.179 0.000 1.204 143 D CA 0.715 54.748 54.000 0.055 0.000 0.896 143 D CB 0.724 41.492 40.800 -0.054 0.000 1.136 143 D HN 0.221 nan 8.370 nan 0.000 0.499 144 I N 1.417 122.134 120.570 0.246 0.000 2.918 144 I HA 0.217 4.388 4.170 0.000 0.000 0.301 144 I C -1.643 174.556 176.117 0.137 0.000 1.312 144 I CA -0.764 60.607 61.300 0.119 0.000 1.007 144 I CB 2.534 40.414 38.000 -0.201 0.000 1.281 144 I HN 0.187 nan 8.210 nan 0.000 0.440 145 N N 5.557 124.271 118.700 0.024 0.000 2.296 145 N HA 0.510 5.250 4.740 0.000 0.000 0.294 145 N C -2.059 173.415 175.510 -0.059 0.000 1.033 145 N CA -0.268 52.797 53.050 0.025 0.000 0.839 145 N CB 2.469 40.969 38.487 0.021 0.000 1.395 145 N HN 0.327 nan 8.380 nan 0.000 0.479 146 V N 2.968 122.842 119.914 -0.066 0.000 2.513 146 V HA 0.452 4.572 4.120 0.000 0.000 0.299 146 V C -0.053 175.962 176.094 -0.131 0.000 1.035 146 V CA -0.729 61.473 62.300 -0.164 0.000 0.889 146 V CB 1.686 33.385 31.823 -0.206 0.000 0.988 146 V HN 0.606 nan 8.190 nan 0.000 0.440 147 K N 3.612 123.885 120.400 -0.211 0.000 2.463 147 K HA 0.431 4.751 4.320 0.000 0.000 0.255 147 K C -1.721 174.760 176.600 -0.197 0.000 0.942 147 K CA -0.538 55.679 56.287 -0.117 0.000 0.814 147 K CB 1.321 33.776 32.500 -0.075 0.000 1.122 147 K HN 0.622 nan 8.250 nan 0.000 0.425 148 W N 3.437 124.721 121.300 -0.026 0.000 2.365 148 W HA 0.378 5.038 4.660 0.000 0.000 0.316 148 W C -0.142 176.338 176.519 -0.065 0.000 1.164 148 W CA -0.481 56.843 57.345 -0.034 0.000 1.204 148 W CB 1.329 30.782 29.460 -0.013 0.000 1.213 148 W HN 0.238 nan 8.180 nan 0.000 0.539 149 K N 4.240 124.742 120.400 0.171 0.000 2.545 149 K HA 0.437 4.758 4.320 0.000 0.000 0.252 149 K C -0.968 175.577 176.600 -0.091 0.000 0.948 149 K CA -0.688 55.607 56.287 0.014 0.000 0.827 149 K CB 1.641 34.116 32.500 -0.041 0.000 1.128 149 K HN 0.344 nan 8.250 nan 0.000 0.429 150 I N 3.249 123.699 120.570 -0.200 0.000 2.304 150 I HA 0.049 4.219 4.170 0.000 0.000 0.291 150 I C -0.147 175.746 176.117 -0.374 0.000 1.018 150 I CA -0.211 60.805 61.300 -0.473 0.000 1.260 150 I CB 0.924 38.599 38.000 -0.541 0.000 1.390 150 I HN 0.668 nan 8.210 nan 0.000 0.475 151 D N 5.912 126.095 120.400 -0.360 0.000 2.686 151 D HA -0.206 4.434 4.640 0.000 0.000 0.235 151 D C 1.169 177.400 176.300 -0.116 0.000 1.160 151 D CA 1.480 55.375 54.000 -0.174 0.000 0.645 151 D CB -0.724 40.054 40.800 -0.036 0.000 1.039 151 D HN 1.138 nan 8.370 nan 0.000 0.423 152 G N -1.343 107.385 108.800 -0.121 0.000 2.234 152 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 152 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 152 G C 0.465 175.324 174.900 -0.068 0.000 0.987 152 G CA 0.558 45.610 45.100 -0.079 0.000 0.625 152 G HN 0.563 nan 8.290 nan 0.000 0.532 153 S N 0.606 116.255 115.700 -0.085 0.000 2.480 153 S HA 0.485 4.955 4.470 0.000 0.000 0.286 153 S C 0.171 174.740 174.600 -0.051 0.000 1.180 153 S CA -0.394 57.768 58.200 -0.064 0.000 1.075 153 S CB 1.765 64.924 63.200 -0.068 0.000 0.996 153 S HN 0.511 nan 8.310 nan 0.000 0.487 154 E N 1.956 122.142 120.200 -0.023 0.000 2.415 154 E HA 0.068 4.418 4.350 0.000 0.000 0.263 154 E C -0.204 176.403 176.600 0.011 0.000 0.995 154 E CA -0.242 56.161 56.400 0.006 0.000 0.915 154 E CB 0.466 30.171 29.700 0.009 0.000 0.951 154 E HN 0.279 nan 8.360 nan 0.000 0.449 155 R N 3.166 123.695 120.500 0.049 0.000 2.337 155 R HA 0.077 4.417 4.340 0.000 0.000 0.319 155 R C 0.335 176.680 176.300 0.075 0.000 0.954 155 R CA -0.183 55.939 56.100 0.036 0.000 0.840 155 R CB 0.729 31.039 30.300 0.015 0.000 1.164 155 R HN 0.717 nan 8.270 nan 0.000 0.472 156 Q N 1.765 121.595 119.800 0.051 0.000 2.378 156 Q HA 0.214 4.554 4.340 0.000 0.000 0.216 156 Q C -0.381 175.654 176.000 0.057 0.000 0.892 156 Q CA -0.046 55.797 55.803 0.067 0.000 0.931 156 Q CB 0.411 29.181 28.738 0.054 0.000 1.086 156 Q HN 0.349 nan 8.270 nan 0.000 0.528 157 N N 0.788 119.508 118.700 0.033 0.000 2.482 157 N HA 0.310 5.051 4.740 0.000 0.000 0.279 157 N C 0.393 175.906 175.510 0.005 0.000 1.182 157 N CA 0.637 53.700 53.050 0.023 0.000 0.969 157 N CB 1.318 39.814 38.487 0.015 0.000 1.201 157 N HN 0.332 nan 8.380 nan 0.000 0.523 158 G N -0.786 108.016 108.800 0.004 0.000 2.198 158 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 158 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 158 G C -0.400 174.477 174.900 -0.037 0.000 1.025 158 G CA 0.160 45.249 45.100 -0.018 0.000 0.769 158 G HN 0.387 nan 8.290 nan 0.000 0.507 159 V N 1.012 120.928 119.914 0.004 0.000 2.427 159 V HA 0.599 4.719 4.120 0.000 0.000 0.286 159 V C 0.650 176.782 176.094 0.063 0.000 1.034 159 V CA -0.641 61.672 62.300 0.022 0.000 0.893 159 V CB 1.741 33.641 31.823 0.129 0.000 0.982 159 V HN 0.293 nan 8.190 nan 0.000 0.452 160 L N 5.428 126.685 121.223 0.056 0.000 2.295 160 L HA 0.516 4.856 4.340 0.000 0.000 0.281 160 L C -0.269 176.664 176.870 0.106 0.000 1.018 160 L CA -0.210 54.678 54.840 0.079 0.000 0.841 160 L CB 0.830 42.917 42.059 0.047 0.000 1.218 160 L HN 0.656 nan 8.230 nan 0.000 0.424 161 N N 1.821 120.603 118.700 0.136 0.000 2.417 161 N HA 0.420 5.160 4.740 0.000 0.000 0.274 161 N C -0.896 174.723 175.510 0.181 0.000 0.987 161 N CA -0.300 52.797 53.050 0.078 0.000 0.912 161 N CB 2.022 40.550 38.487 0.068 0.000 1.177 161 N HN 0.366 nan 8.380 nan 0.000 0.490 162 S N 2.347 118.105 115.700 0.096 0.000 2.594 162 S HA 0.423 4.893 4.470 0.000 0.000 0.296 162 S C -1.383 173.352 174.600 0.226 0.000 1.124 162 S CA -0.686 57.665 58.200 0.252 0.000 1.011 162 S CB 0.723 64.029 63.200 0.177 0.000 1.016 162 S HN 0.492 nan 8.310 nan 0.000 0.485 163 W N 3.471 124.848 121.300 0.128 0.000 2.496 163 W HA 0.322 4.982 4.660 0.000 0.000 0.327 163 W C 0.854 177.451 176.519 0.130 0.000 1.086 163 W CA -0.834 56.601 57.345 0.150 0.000 1.222 163 W CB 1.876 31.415 29.460 0.133 0.000 1.304 163 W HN 0.768 nan 8.180 nan 0.000 0.547 164 T N -1.035 113.723 114.554 0.341 0.000 2.788 164 T HA 0.150 4.500 4.350 0.000 0.000 0.280 164 T C 0.088 174.950 174.700 0.270 0.000 0.984 164 T CA -0.606 61.623 62.100 0.216 0.000 0.972 164 T CB 1.220 70.149 68.868 0.102 0.000 1.039 164 T HN 0.177 nan 8.240 nan 0.000 0.530 165 D N 0.154 120.648 120.400 0.156 0.000 2.411 165 D HA 0.164 4.804 4.640 0.000 0.000 0.251 165 D C 0.242 176.547 176.300 0.009 0.000 1.201 165 D CA -0.327 53.758 54.000 0.142 0.000 0.996 165 D CB 0.558 41.398 40.800 0.067 0.000 1.101 165 D HN 0.652 nan 8.370 nan 0.000 0.504 166 Q N 0.828 120.559 119.800 -0.115 0.000 2.311 166 Q HA -0.029 4.311 4.340 0.000 0.000 0.272 166 Q C -0.192 175.653 176.000 -0.258 0.000 1.012 166 Q CA -0.020 55.487 55.803 -0.494 0.000 0.891 166 Q CB 0.627 29.120 28.738 -0.409 0.000 1.201 166 Q HN 0.313 nan 8.270 nan 0.000 0.391 167 D N 1.486 121.717 120.400 -0.281 0.000 2.455 167 D HA -0.055 4.585 4.640 0.000 0.000 0.241 167 D C 0.384 176.612 176.300 -0.120 0.000 1.138 167 D CA 0.309 54.214 54.000 -0.159 0.000 0.877 167 D CB 0.944 41.653 40.800 -0.152 0.000 1.187 167 D HN 0.703 nan 8.370 nan 0.000 0.451 168 S N 3.180 118.837 115.700 -0.072 0.000 2.603 168 S HA 0.009 4.480 4.470 0.000 0.000 0.220 168 S C 1.132 175.708 174.600 -0.041 0.000 0.967 168 S CA 0.145 58.319 58.200 -0.044 0.000 0.920 168 S CB 0.471 63.660 63.200 -0.017 0.000 0.773 168 S HN 0.351 nan 8.310 nan 0.000 0.529 169 K N 1.889 122.257 120.400 -0.053 0.000 2.266 169 K HA 0.120 4.440 4.320 0.000 0.000 0.209 169 K C 1.181 177.746 176.600 -0.059 0.000 1.065 169 K CA 1.375 57.634 56.287 -0.046 0.000 0.946 169 K CB -0.599 31.878 32.500 -0.039 0.000 1.069 169 K HN 0.552 nan 8.250 nan 0.000 0.472 170 D N -0.102 120.255 120.400 -0.072 0.000 2.349 170 D HA 0.055 4.696 4.640 0.000 0.000 0.214 170 D C -0.208 176.024 176.300 -0.113 0.000 1.063 170 D CA 0.104 54.057 54.000 -0.078 0.000 0.847 170 D CB 0.271 41.033 40.800 -0.062 0.000 0.933 170 D HN -0.070 nan 8.370 nan 0.000 0.513 171 S N -0.787 114.831 115.700 -0.137 0.000 3.521 171 S HA -0.194 4.276 4.470 0.000 0.000 0.328 171 S C 0.659 175.124 174.600 -0.224 0.000 1.165 171 S CA 1.110 59.197 58.200 -0.189 0.000 0.941 171 S CB -2.537 60.552 63.200 -0.186 0.000 0.951 171 S HN 0.846 nan 8.310 nan 0.000 0.539 172 T N -1.689 112.743 114.554 -0.204 0.000 2.880 172 T HA 0.765 5.115 4.350 0.000 0.000 0.279 172 T C -0.286 174.168 174.700 -0.410 0.000 0.990 172 T CA -0.577 61.431 62.100 -0.153 0.000 0.938 172 T CB 0.912 69.726 68.868 -0.090 0.000 1.206 172 T HN 0.180 nan 8.240 nan 0.000 0.573 173 Y N -1.211 118.905 120.300 -0.307 0.000 2.576 173 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 173 Y C 0.141 175.576 175.900 -0.774 0.000 1.018 173 Y CA -0.874 56.981 58.100 -0.408 0.000 1.050 173 Y CB 2.799 41.058 38.460 -0.335 0.000 1.280 173 Y HN 0.788 nan 8.280 nan 0.000 0.474 174 S N 2.176 117.747 115.700 -0.215 0.000 2.569 174 S HA 0.800 5.271 4.470 0.000 0.000 0.280 174 S C -1.220 173.416 174.600 0.061 0.000 1.111 174 S CA -0.912 57.216 58.200 -0.119 0.000 0.887 174 S CB 1.848 65.009 63.200 -0.065 0.000 1.095 174 S HN 0.617 nan 8.310 nan 0.000 0.476 175 M N 0.390 120.065 119.600 0.125 0.000 2.531 175 M HA 0.791 5.271 4.480 0.000 0.000 0.286 175 M C -1.062 175.267 176.300 0.048 0.000 1.232 175 M CA -0.429 54.818 55.300 -0.088 0.000 0.877 175 M CB 2.197 34.411 32.600 -0.643 0.000 1.726 175 M HN 0.425 nan 8.290 nan 0.000 0.463 176 S N 1.267 117.003 115.700 0.059 0.000 2.454 176 S HA 0.727 5.197 4.470 0.000 0.000 0.306 176 S C -1.267 173.380 174.600 0.078 0.000 1.100 176 S CA -0.500 57.838 58.200 0.230 0.000 1.087 176 S CB 1.479 64.880 63.200 0.335 0.000 1.019 176 S HN 0.815 nan 8.310 nan 0.000 0.480 177 S N 3.374 119.139 115.700 0.107 0.000 2.596 177 S HA 0.610 5.080 4.470 0.000 0.000 0.318 177 S C -0.992 173.766 174.600 0.263 0.000 1.097 177 S CA -0.444 57.866 58.200 0.183 0.000 1.080 177 S CB 0.758 64.089 63.200 0.218 0.000 0.991 177 S HN 0.748 nan 8.310 nan 0.000 0.471 178 T N 5.562 120.198 114.554 0.137 0.000 2.791 178 T HA 0.381 4.731 4.350 0.000 0.000 0.288 178 T C -0.757 173.830 174.700 -0.188 0.000 0.999 178 T CA -0.434 61.654 62.100 -0.020 0.000 0.952 178 T CB 0.926 69.769 68.868 -0.041 0.000 0.938 178 T HN 0.525 nan 8.240 nan 0.000 0.444 179 L N 4.696 125.605 121.223 -0.524 0.000 2.261 179 L HA 0.500 4.840 4.340 0.000 0.000 0.289 179 L C -0.130 176.505 176.870 -0.391 0.000 1.059 179 L CA 0.209 54.636 54.840 -0.689 0.000 0.816 179 L CB 0.250 41.459 42.059 -1.418 0.000 1.191 179 L HN 0.564 nan 8.230 nan 0.000 0.431 180 T N 6.490 120.901 114.554 -0.238 0.000 2.829 180 T HA 0.809 5.159 4.350 0.000 0.000 0.282 180 T C -0.663 173.968 174.700 -0.114 0.000 0.990 180 T CA -0.400 61.603 62.100 -0.162 0.000 1.028 180 T CB 1.306 70.110 68.868 -0.107 0.000 0.951 180 T HN 0.492 nan 8.240 nan 0.000 0.460 181 L N -0.550 120.618 121.223 -0.091 0.000 2.765 181 L HA 0.701 5.041 4.340 0.000 0.000 0.263 181 L C 0.120 176.983 176.870 -0.012 0.000 1.068 181 L CA -1.307 53.515 54.840 -0.030 0.000 0.903 181 L CB 0.076 42.144 42.059 0.016 0.000 1.512 181 L HN 0.631 nan 8.230 nan 0.000 0.404 182 T N -2.875 111.696 114.554 0.028 0.000 2.907 182 T HA 0.265 4.615 4.350 0.000 0.000 0.298 182 T C 0.870 175.617 174.700 0.079 0.000 1.017 182 T CA -0.049 62.073 62.100 0.038 0.000 1.118 182 T CB 1.107 70.002 68.868 0.044 0.000 0.948 182 T HN 0.912 nan 8.240 nan 0.000 0.531 183 K N 1.352 121.790 120.400 0.063 0.000 2.074 183 K HA -0.235 4.085 4.320 0.000 0.000 0.209 183 K C 1.254 177.939 176.600 0.143 0.000 1.048 183 K CA 2.008 58.362 56.287 0.112 0.000 0.926 183 K CB -0.257 32.283 32.500 0.067 0.000 0.713 183 K HN 0.650 nan 8.250 nan 0.000 0.444 184 D N 0.562 121.018 120.400 0.093 0.000 2.092 184 D HA -0.199 4.441 4.640 0.000 0.000 0.193 184 D C 1.817 178.181 176.300 0.108 0.000 0.994 184 D CA 1.404 55.452 54.000 0.079 0.000 0.828 184 D CB -0.183 40.649 40.800 0.053 0.000 0.963 184 D HN 0.456 nan 8.370 nan 0.000 0.450 185 E N -0.782 119.498 120.200 0.135 0.000 2.077 185 E HA -0.233 4.117 4.350 0.000 0.000 0.193 185 E C 2.084 178.861 176.600 0.294 0.000 0.989 185 E CA 0.687 57.201 56.400 0.191 0.000 0.800 185 E CB -0.210 29.589 29.700 0.164 0.000 0.746 185 E HN 0.305 nan 8.360 nan 0.000 0.452 186 Y N 1.209 121.593 120.300 0.140 0.000 2.224 186 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 186 Y C 1.856 177.868 175.900 0.187 0.000 1.146 186 Y CA 1.947 60.143 58.100 0.160 0.000 1.182 186 Y CB -0.034 38.423 38.460 -0.005 0.000 0.983 186 Y HN 0.071 nan 8.280 nan 0.000 0.524 187 E N -0.314 119.899 120.200 0.022 0.000 2.216 187 E HA -0.068 4.282 4.350 0.000 0.000 0.192 187 E C 2.063 178.620 176.600 -0.073 0.000 0.988 187 E CA 0.580 56.932 56.400 -0.079 0.000 0.834 187 E CB -0.034 29.670 29.700 0.006 0.000 0.772 187 E HN 0.360 nan 8.360 nan 0.000 0.479 188 R N -0.461 120.019 120.500 -0.033 0.000 2.328 188 R HA -0.006 4.334 4.340 0.000 0.000 0.207 188 R C 0.008 176.051 176.300 -0.428 0.000 1.056 188 R CA 0.625 56.616 56.100 -0.182 0.000 1.016 188 R CB -0.087 30.114 30.300 -0.165 0.000 0.872 188 R HN 0.263 nan 8.270 nan 0.000 0.471 189 H N -2.601 116.453 119.070 -0.026 0.000 2.907 189 H HA 0.240 4.796 4.556 0.000 0.000 0.361 189 H C 0.410 175.724 175.328 -0.023 0.000 1.194 189 H CA -0.791 55.230 56.048 -0.045 0.000 1.152 189 H CB 1.390 31.098 29.762 -0.091 0.000 1.867 189 H HN -0.192 nan 8.280 nan 0.000 0.561 190 N N -0.265 118.483 118.700 0.079 0.000 2.419 190 N HA -0.016 4.725 4.740 0.000 0.000 0.216 190 N C -0.322 175.219 175.510 0.052 0.000 1.118 190 N CA 0.327 53.425 53.050 0.079 0.000 0.850 190 N CB 0.788 39.291 38.487 0.026 0.000 1.292 190 N HN 0.340 nan 8.380 nan 0.000 0.467 191 S N 0.341 115.939 115.700 -0.170 0.000 2.438 191 S HA 0.439 4.909 4.470 0.000 0.000 0.293 191 S C -1.596 172.631 174.600 -0.622 0.000 1.141 191 S CA -0.448 57.598 58.200 -0.256 0.000 1.080 191 S CB 0.050 63.142 63.200 -0.180 0.000 0.978 191 S HN 0.184 nan 8.310 nan 0.000 0.479 192 Y N 2.573 122.629 120.300 -0.407 0.000 2.326 192 Y HA 0.530 5.080 4.550 0.000 0.000 0.329 192 Y C 0.555 176.300 175.900 -0.257 0.000 0.973 192 Y CA -0.640 57.251 58.100 -0.348 0.000 1.162 192 Y CB 2.119 40.244 38.460 -0.559 0.000 1.147 192 Y HN 0.644 nan 8.280 nan 0.000 0.456 193 T N 2.415 116.997 114.554 0.047 0.000 2.912 193 T HA 0.646 4.996 4.350 0.000 0.000 0.299 193 T C -1.182 173.429 174.700 -0.147 0.000 1.052 193 T CA -0.651 61.435 62.100 -0.024 0.000 0.996 193 T CB 0.523 69.342 68.868 -0.082 0.000 1.070 193 T HN 0.847 nan 8.240 nan 0.000 0.465 194 c N 3.352 121.700 118.600 -0.419 0.000 2.369 194 c HA 0.790 5.360 4.570 0.000 0.000 0.322 194 c C -0.290 173.520 174.090 -0.466 0.000 1.258 194 c CA -0.765 55.059 56.329 -0.843 0.000 1.487 194 c CB 0.174 41.785 42.510 -1.499 0.000 2.165 194 c HN 0.963 nan 8.230 nan 0.000 0.483 195 E N 2.276 122.241 120.200 -0.391 0.000 2.113 195 E HA 0.551 4.901 4.350 0.000 0.000 0.273 195 E C -0.281 176.183 176.600 -0.227 0.000 0.924 195 E CA -0.162 56.094 56.400 -0.239 0.000 0.764 195 E CB 1.830 31.432 29.700 -0.164 0.000 1.104 195 E HN 0.930 nan 8.360 nan 0.000 0.406 196 A N 3.340 126.045 122.820 -0.191 0.000 2.253 196 A HA 0.358 4.678 4.320 0.000 0.000 0.316 196 A C -0.146 177.372 177.584 -0.110 0.000 1.327 196 A CA -0.498 51.435 52.037 -0.173 0.000 0.917 196 A CB 0.659 19.543 19.000 -0.194 0.000 1.162 196 A HN 0.453 nan 8.150 nan 0.000 0.535 197 T N 3.623 118.127 114.554 -0.084 0.000 2.749 197 T HA 0.450 4.801 4.350 0.000 0.000 0.287 197 T C -0.503 174.202 174.700 0.007 0.000 0.970 197 T CA 0.051 62.128 62.100 -0.038 0.000 0.980 197 T CB 0.083 68.927 68.868 -0.039 0.000 0.924 197 T HN 0.714 nan 8.240 nan 0.000 0.456 198 H N 2.038 121.046 119.070 -0.104 0.000 2.930 198 H HA 0.296 4.852 4.556 0.000 0.000 0.371 198 H C 0.872 176.170 175.328 -0.050 0.000 1.169 198 H CA -0.709 55.278 56.048 -0.103 0.000 1.157 198 H CB 1.859 31.528 29.762 -0.155 0.000 1.789 198 H HN 0.600 nan 8.280 nan 0.000 0.547 199 K N 1.249 121.279 120.400 -0.617 0.000 2.127 199 K HA -0.166 4.154 4.320 0.000 0.000 0.208 199 K C 1.253 177.749 176.600 -0.174 0.000 1.047 199 K CA 2.350 58.412 56.287 -0.375 0.000 0.927 199 K CB -0.177 32.062 32.500 -0.436 0.000 0.716 199 K HN 0.658 nan 8.250 nan 0.000 0.450 200 T N -1.931 112.582 114.554 -0.067 0.000 3.155 200 T HA -0.007 4.343 4.350 0.000 0.000 0.264 200 T C 0.664 175.412 174.700 0.080 0.000 1.160 200 T CA 0.469 62.639 62.100 0.116 0.000 1.075 200 T CB -0.039 69.003 68.868 0.291 0.000 0.921 200 T HN 0.145 nan 8.240 nan 0.000 0.533 201 S N -0.392 115.333 115.700 0.043 0.000 2.547 201 S HA 0.467 4.937 4.470 0.000 0.000 0.270 201 S C 0.750 175.352 174.600 0.002 0.000 1.150 201 S CA -0.088 58.128 58.200 0.027 0.000 0.850 201 S CB 1.476 64.699 63.200 0.037 0.000 1.118 201 S HN 0.346 nan 8.310 nan 0.000 0.461 202 T N -0.113 114.440 114.554 -0.002 0.000 3.037 202 T HA 0.230 4.581 4.350 0.000 0.000 0.252 202 T C 0.752 175.445 174.700 -0.012 0.000 1.073 202 T CA 0.586 62.679 62.100 -0.010 0.000 1.091 202 T CB -0.358 68.504 68.868 -0.009 0.000 0.935 202 T HN 0.833 nan 8.240 nan 0.000 0.488 203 S N 3.196 118.891 115.700 -0.008 0.000 2.429 203 S HA 0.565 5.035 4.470 0.000 0.000 0.302 203 S C -2.786 171.804 174.600 -0.017 0.000 1.115 203 S CA -1.599 56.593 58.200 -0.014 0.000 1.095 203 S CB 1.144 64.337 63.200 -0.011 0.000 0.987 203 S HN 0.186 nan 8.310 nan 0.000 0.474 204 P HA 0.249 nan 4.420 nan 0.000 0.271 204 P C -0.431 176.841 177.300 -0.047 0.000 1.216 204 P CA -0.436 62.639 63.100 -0.041 0.000 0.776 204 P CB 0.531 32.198 31.700 -0.056 0.000 0.881 205 I N 2.249 122.786 120.570 -0.054 0.000 2.471 205 I HA 0.108 4.278 4.170 0.000 0.000 0.286 205 I C 0.324 176.391 176.117 -0.083 0.000 1.079 205 I CA -0.330 60.936 61.300 -0.057 0.000 1.398 205 I CB 0.776 38.742 38.000 -0.058 0.000 1.403 205 I HN 0.036 nan 8.210 nan 0.000 0.530 206 V N 7.359 127.230 119.914 -0.073 0.000 2.444 206 V HA 0.408 4.528 4.120 0.000 0.000 0.294 206 V C -0.084 175.965 176.094 -0.075 0.000 1.022 206 V CA -0.794 61.453 62.300 -0.089 0.000 0.850 206 V CB 1.664 33.444 31.823 -0.073 0.000 0.992 206 V HN 0.555 nan 8.190 nan 0.000 0.426 207 K N 2.546 122.888 120.400 -0.097 0.000 2.324 207 K HA 0.822 5.142 4.320 0.000 0.000 0.253 207 K C -0.558 176.022 176.600 -0.034 0.000 0.932 207 K CA -0.328 55.925 56.287 -0.057 0.000 0.799 207 K CB 2.189 34.652 32.500 -0.063 0.000 1.154 207 K HN 0.683 nan 8.250 nan 0.000 0.425 208 S N 1.673 117.389 115.700 0.026 0.000 2.656 208 S HA 0.838 5.309 4.470 0.000 0.000 0.273 208 S C -1.958 172.746 174.600 0.173 0.000 1.168 208 S CA -0.731 57.494 58.200 0.042 0.000 0.817 208 S CB 0.769 63.955 63.200 -0.023 0.000 1.146 208 S HN 0.452 nan 8.310 nan 0.000 0.475 209 F N 0.590 120.608 119.950 0.113 0.000 2.688 209 F HA 0.637 5.165 4.527 0.000 0.000 0.308 209 F C -1.422 174.477 175.800 0.165 0.000 1.117 209 F CA -0.963 57.103 58.000 0.110 0.000 0.976 209 F CB 0.611 39.669 39.000 0.098 0.000 1.291 209 F HN 0.412 nan 8.300 nan 0.000 0.439 210 N N 2.317 121.223 118.700 0.344 0.000 2.443 210 N HA 0.339 5.079 4.740 0.000 0.000 0.295 210 N C 0.562 176.323 175.510 0.419 0.000 1.076 210 N CA -0.691 52.506 53.050 0.245 0.000 0.919 210 N CB 2.326 40.894 38.487 0.135 0.000 1.176 210 N HN 0.890 nan 8.380 nan 0.000 0.487 211 R N 1.231 121.932 120.500 0.336 0.000 2.241 211 R HA -0.036 4.304 4.340 0.000 0.000 0.224 211 R C 1.047 177.445 176.300 0.163 0.000 1.101 211 R CA 0.931 57.200 56.100 0.282 0.000 0.995 211 R CB 0.108 30.466 30.300 0.097 0.000 0.870 211 R HN 0.483 nan 8.270 nan 0.000 0.463 212 N N 0.978 119.756 118.700 0.130 0.000 2.024 212 N HA -0.152 4.588 4.740 0.000 0.000 0.189 212 N C 0.077 175.639 175.510 0.085 0.000 1.095 212 N CA 1.204 54.304 53.050 0.083 0.000 0.890 212 N CB -0.597 37.930 38.487 0.067 0.000 1.050 212 N HN 0.121 nan 8.380 nan 0.000 0.429 213 E N 0.000 120.251 120.200 0.085 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.441 56.400 0.069 0.000 0.976 213 E CB 0.000 29.753 29.700 0.089 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440