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 1fns_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGDRVT IScSASQDIN KYLNWYQQKP DGAVKLLIFY DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD YSLTISNLEP EDIATYYcQQ YEKLPWTFGG DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.328 176.300 0.046 0.000 2.045 1 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 I N 1.621 122.224 120.570 0.056 0.000 2.395 2 I HA 0.133 4.303 4.170 0.000 0.000 0.289 2 I C 0.098 176.245 176.117 0.050 0.000 1.023 2 I CA -0.543 60.787 61.300 0.050 0.000 1.350 2 I CB 0.753 38.783 38.000 0.050 0.000 1.409 2 I HN -0.010 nan 8.210 nan 0.000 0.507 3 Q N 7.024 126.853 119.800 0.048 0.000 2.274 3 Q HA 0.455 4.795 4.340 0.000 0.000 0.256 3 Q C -0.731 175.301 176.000 0.053 0.000 0.927 3 Q CA -0.464 55.371 55.803 0.054 0.000 0.939 3 Q CB 1.991 30.760 28.738 0.052 0.000 1.201 3 Q HN 0.439 nan 8.270 nan 0.000 0.426 4 M N 2.061 121.698 119.600 0.061 0.000 2.205 4 M HA 0.382 4.862 4.480 0.000 0.000 0.344 4 M C -0.328 176.022 176.300 0.083 0.000 1.085 4 M CA -0.396 54.938 55.300 0.057 0.000 1.001 4 M CB 1.272 33.895 32.600 0.038 0.000 1.626 4 M HN 0.287 nan 8.290 nan 0.000 0.442 5 T N 3.368 117.971 114.554 0.082 0.000 2.792 5 T HA 0.468 4.818 4.350 0.000 0.000 0.280 5 T C -0.167 174.598 174.700 0.108 0.000 0.990 5 T CA -0.600 61.555 62.100 0.091 0.000 0.960 5 T CB 1.323 70.237 68.868 0.076 0.000 0.939 5 T HN 0.485 nan 8.240 nan 0.000 0.439 6 Q N 1.932 121.804 119.800 0.120 0.000 2.425 6 Q HA 0.328 4.668 4.340 0.000 0.000 0.254 6 Q C 0.834 176.897 176.000 0.105 0.000 1.032 6 Q CA -0.415 55.472 55.803 0.140 0.000 0.798 6 Q CB 1.214 30.053 28.738 0.168 0.000 1.210 6 Q HN 0.635 nan 8.270 nan 0.000 0.491 7 S N 2.351 118.107 115.700 0.093 0.000 2.365 7 S HA -0.083 4.387 4.470 0.000 0.000 0.225 7 S C -1.424 173.211 174.600 0.057 0.000 1.039 7 S CA 1.120 59.361 58.200 0.067 0.000 1.033 7 S CB -0.520 62.715 63.200 0.058 0.000 0.887 7 S HN 0.523 nan 8.310 nan 0.000 0.447 8 P HA 0.358 nan 4.420 nan 0.000 0.300 8 P C 0.014 177.346 177.300 0.053 0.000 1.356 8 P CA -0.264 62.865 63.100 0.049 0.000 0.823 8 P CB 1.661 33.389 31.700 0.046 0.000 0.934 9 S N 0.365 116.087 115.700 0.037 0.000 2.478 9 S HA 0.072 4.542 4.470 0.000 0.000 0.222 9 S C 0.861 175.478 174.600 0.027 0.000 1.008 9 S CA 0.122 58.340 58.200 0.030 0.000 0.928 9 S CB -0.003 63.209 63.200 0.019 0.000 0.781 9 S HN 0.374 nan 8.310 nan 0.000 0.518 10 S N 0.737 116.453 115.700 0.026 0.000 2.647 10 S HA 0.673 5.144 4.470 0.000 0.000 0.300 10 S C -1.432 173.195 174.600 0.044 0.000 1.129 10 S CA -0.759 57.462 58.200 0.034 0.000 1.029 10 S CB 1.190 64.395 63.200 0.008 0.000 1.007 10 S HN 0.364 nan 8.310 nan 0.000 0.484 11 L N 4.834 126.096 121.223 0.064 0.000 2.376 11 L HA 0.674 5.014 4.340 0.000 0.000 0.275 11 L C -0.492 176.424 176.870 0.077 0.000 0.987 11 L CA 0.083 54.958 54.840 0.058 0.000 0.828 11 L CB 1.810 43.898 42.059 0.048 0.000 1.249 11 L HN 0.612 nan 8.230 nan 0.000 0.409 12 S N 3.461 119.208 115.700 0.078 0.000 2.554 12 S HA 0.962 5.432 4.470 0.000 0.000 0.278 12 S C -0.225 174.419 174.600 0.073 0.000 1.242 12 S CA -0.066 58.198 58.200 0.107 0.000 1.051 12 S CB 1.424 64.707 63.200 0.138 0.000 0.986 12 S HN 0.978 nan 8.310 nan 0.000 0.502 13 A N 1.918 124.780 122.820 0.070 0.000 2.599 13 A HA 0.782 5.102 4.320 0.000 0.000 0.290 13 A C -0.843 176.756 177.584 0.024 0.000 1.101 13 A CA -0.747 51.310 52.037 0.033 0.000 0.674 13 A CB 1.140 20.146 19.000 0.010 0.000 1.277 13 A HN 0.594 nan 8.150 nan 0.000 0.419 14 S N 0.113 115.815 115.700 0.003 0.000 2.549 14 S HA 0.626 5.096 4.470 0.000 0.000 0.297 14 S C -0.084 174.505 174.600 -0.018 0.000 1.115 14 S CA -0.564 57.630 58.200 -0.009 0.000 1.059 14 S CB 0.915 64.107 63.200 -0.013 0.000 1.046 14 S HN 0.562 nan 8.310 nan 0.000 0.506 15 L N 2.019 123.229 121.223 -0.021 0.000 2.514 15 L HA 0.287 4.627 4.340 0.000 0.000 0.280 15 L C 1.603 178.453 176.870 -0.033 0.000 1.223 15 L CA 0.693 55.517 54.840 -0.026 0.000 0.864 15 L CB -0.271 41.775 42.059 -0.023 0.000 1.118 15 L HN 1.079 nan 8.230 nan 0.000 0.494 16 G N 1.070 109.843 108.800 -0.044 0.000 2.241 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 16 G C 0.111 174.978 174.900 -0.055 0.000 0.998 16 G CA -0.087 44.984 45.100 -0.048 0.000 0.621 16 G HN 0.622 nan 8.290 nan 0.000 0.519 17 D N 0.219 120.587 120.400 -0.053 0.000 2.357 17 D HA 0.432 5.072 4.640 0.000 0.000 0.242 17 D C 0.846 177.096 176.300 -0.082 0.000 1.153 17 D CA -0.185 53.781 54.000 -0.057 0.000 0.918 17 D CB 0.529 41.302 40.800 -0.044 0.000 1.181 17 D HN 0.390 nan 8.370 nan 0.000 0.435 18 R N 0.870 121.323 120.500 -0.080 0.000 2.254 18 R HA 0.420 4.760 4.340 0.000 0.000 0.318 18 R C -1.346 174.893 176.300 -0.101 0.000 1.031 18 R CA -0.437 55.603 56.100 -0.100 0.000 0.905 18 R CB 0.451 30.701 30.300 -0.084 0.000 1.050 18 R HN 0.149 nan 8.270 nan 0.000 0.456 19 V N 3.404 123.236 119.914 -0.136 0.000 2.680 19 V HA 0.416 4.536 4.120 0.000 0.000 0.309 19 V C -0.442 175.553 176.094 -0.164 0.000 1.052 19 V CA -0.629 61.590 62.300 -0.134 0.000 0.908 19 V CB 2.392 34.125 31.823 -0.151 0.000 1.001 19 V HN 0.835 nan 8.190 nan 0.000 0.431 20 T N 5.448 119.922 114.554 -0.133 0.000 2.841 20 T HA 0.659 5.009 4.350 0.000 0.000 0.285 20 T C -0.564 174.062 174.700 -0.124 0.000 0.991 20 T CA -0.190 61.825 62.100 -0.142 0.000 0.966 20 T CB 1.198 70.012 68.868 -0.090 0.000 0.962 20 T HN 0.380 nan 8.240 nan 0.000 0.438 21 I N 3.184 123.644 120.570 -0.183 0.000 2.378 21 I HA 0.425 4.595 4.170 0.000 0.000 0.291 21 I C 0.562 176.707 176.117 0.046 0.000 0.992 21 I CA -0.646 60.599 61.300 -0.092 0.000 1.154 21 I CB 1.715 39.604 38.000 -0.185 0.000 1.315 21 I HN 0.657 nan 8.210 nan 0.000 0.448 22 S N 5.156 120.958 115.700 0.169 0.000 2.608 22 S HA 0.700 5.170 4.470 0.000 0.000 0.291 22 S C -0.685 174.140 174.600 0.375 0.000 1.146 22 S CA -0.663 57.694 58.200 0.261 0.000 1.043 22 S CB 1.998 65.285 63.200 0.145 0.000 1.037 22 S HN 0.767 nan 8.310 nan 0.000 0.520 23 c N 2.644 121.474 118.600 0.383 0.000 2.782 23 c HA 0.862 5.432 4.570 0.000 0.000 0.328 23 c C -0.700 173.523 174.090 0.222 0.000 1.145 23 c CA 0.030 56.514 56.329 0.259 0.000 1.358 23 c CB 0.722 43.292 42.510 0.100 0.000 1.841 23 c HN 1.278 nan 8.230 nan 0.000 0.477 24 S N 4.210 120.002 115.700 0.154 0.000 2.541 24 S HA 0.883 5.354 4.470 0.000 0.000 0.280 24 S C -0.547 174.120 174.600 0.111 0.000 1.112 24 S CA -0.209 58.081 58.200 0.149 0.000 0.925 24 S CB 1.662 64.922 63.200 0.100 0.000 1.067 24 S HN 1.820 nan 8.310 nan 0.000 0.479 25 A N 1.649 124.543 122.820 0.123 0.000 2.282 25 A HA 0.705 5.025 4.320 0.000 0.000 0.319 25 A C 1.125 178.748 177.584 0.065 0.000 1.121 25 A CA -0.281 51.802 52.037 0.076 0.000 0.836 25 A CB 0.678 19.720 19.000 0.071 0.000 1.146 25 A HN 1.623 nan 8.150 nan 0.000 0.494 26 S N -0.115 115.615 115.700 0.050 0.000 2.555 26 S HA 0.065 4.535 4.470 0.000 0.000 0.230 26 S C 0.509 175.133 174.600 0.039 0.000 0.978 26 S CA 0.872 59.097 58.200 0.043 0.000 0.934 26 S CB -0.571 62.653 63.200 0.040 0.000 0.766 26 S HN 0.947 nan 8.310 nan 0.000 0.533 27 Q N -0.507 119.319 119.800 0.043 0.000 2.575 27 Q HA 0.388 4.728 4.340 0.000 0.000 0.290 27 Q C -1.957 174.071 176.000 0.045 0.000 0.963 27 Q CA -1.063 54.763 55.803 0.038 0.000 0.783 27 Q CB 0.321 29.080 28.738 0.035 0.000 1.467 27 Q HN -0.017 nan 8.270 nan 0.000 0.402 28 D N 1.577 121.999 120.400 0.036 0.000 2.586 28 D HA -0.005 4.635 4.640 0.000 0.000 0.234 28 D C 0.469 176.790 176.300 0.035 0.000 1.132 28 D CA 0.403 54.425 54.000 0.036 0.000 0.860 28 D CB 0.520 41.329 40.800 0.015 0.000 1.159 28 D HN 0.591 nan 8.370 nan 0.000 0.490 29 I N -0.464 120.132 120.570 0.044 0.000 3.936 29 I HA 0.238 4.408 4.170 0.000 0.000 0.330 29 I C 0.091 176.116 176.117 -0.152 0.000 1.509 29 I CA -0.599 60.687 61.300 -0.022 0.000 1.126 29 I CB -0.165 37.788 38.000 -0.079 0.000 1.115 29 I HN 0.160 nan 8.210 nan 0.000 0.424 30 N N 3.215 121.825 118.700 -0.149 0.000 2.721 30 N HA -0.227 4.513 4.740 0.000 0.000 0.249 30 N C 0.182 175.366 175.510 -0.543 0.000 1.072 30 N CA 1.337 54.172 53.050 -0.360 0.000 0.710 30 N CB -0.956 37.219 38.487 -0.520 0.000 0.993 30 N HN 0.691 nan 8.380 nan 0.000 0.547 31 K N -2.812 117.480 120.400 -0.180 0.000 3.472 31 K HA -0.260 4.060 4.320 0.000 0.000 0.315 31 K C -0.558 175.934 176.600 -0.180 0.000 1.320 31 K CA 1.223 57.454 56.287 -0.095 0.000 0.962 31 K CB -1.698 30.706 32.500 -0.160 0.000 1.251 31 K HN 0.498 nan 8.250 nan 0.000 0.443 32 Y N 0.906 121.006 120.300 -0.335 0.000 2.623 32 Y HA 0.268 4.818 4.550 0.000 0.000 0.341 32 Y C 0.298 175.702 175.900 -0.827 0.000 1.292 32 Y CA -0.841 56.655 58.100 -1.007 0.000 1.840 32 Y CB 0.208 37.806 38.460 -1.437 0.000 1.865 32 Y HN 0.095 nan 8.280 nan 0.000 0.440 33 L N 2.538 123.610 121.223 -0.251 0.000 2.436 33 L HA 0.549 4.889 4.340 0.000 0.000 0.268 33 L C -1.375 175.433 176.870 -0.103 0.000 0.974 33 L CA -0.482 54.147 54.840 -0.351 0.000 0.826 33 L CB 1.304 42.817 42.059 -0.910 0.000 1.291 33 L HN 0.260 nan 8.230 nan 0.000 0.406 34 N N 3.192 121.788 118.700 -0.172 0.000 2.362 34 N HA 0.526 5.267 4.740 0.000 0.000 0.299 34 N C -1.839 173.449 175.510 -0.371 0.000 1.170 34 N CA -0.250 52.694 53.050 -0.176 0.000 0.825 34 N CB 1.682 40.043 38.487 -0.209 0.000 1.299 34 N HN 0.513 nan 8.380 nan 0.000 0.502 35 W N 0.622 121.769 121.300 -0.256 0.000 2.785 35 W HA 0.468 5.128 4.660 0.000 0.000 0.333 35 W C -0.819 175.491 176.519 -0.348 0.000 1.062 35 W CA -0.509 56.767 57.345 -0.116 0.000 1.233 35 W CB 0.993 30.468 29.460 0.025 0.000 1.413 35 W HN 0.365 nan 8.180 nan 0.000 0.489 36 Y N 0.933 121.528 120.300 0.492 0.000 2.524 36 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 36 Y C -0.121 175.958 175.900 0.297 0.000 1.012 36 Y CA -1.442 56.858 58.100 0.333 0.000 1.068 36 Y CB 2.024 40.659 38.460 0.291 0.000 1.249 36 Y HN 0.275 nan 8.280 nan 0.000 0.468 37 Q N 2.402 122.357 119.800 0.259 0.000 2.333 37 Q HA 0.322 4.662 4.340 0.000 0.000 0.268 37 Q C -1.532 174.463 176.000 -0.008 0.000 1.007 37 Q CA -0.822 54.939 55.803 -0.070 0.000 0.810 37 Q CB 1.732 30.377 28.738 -0.155 0.000 1.264 37 Q HN 0.817 nan 8.270 nan 0.000 0.452 38 Q N 3.972 123.746 119.800 -0.043 0.000 2.348 38 Q HA 0.317 4.657 4.340 0.000 0.000 0.265 38 Q C -1.069 174.904 176.000 -0.046 0.000 0.998 38 Q CA -0.451 55.367 55.803 0.025 0.000 0.831 38 Q CB 1.267 30.095 28.738 0.149 0.000 1.251 38 Q HN 0.480 nan 8.270 nan 0.000 0.456 39 K N 3.780 124.165 120.400 -0.025 0.000 2.168 39 K HA 0.134 4.454 4.320 0.000 0.000 0.258 39 K C -1.799 174.804 176.600 0.004 0.000 1.010 39 K CA -1.662 54.615 56.287 -0.017 0.000 0.929 39 K CB 0.643 33.145 32.500 0.003 0.000 0.998 39 K HN 0.418 nan 8.250 nan 0.000 0.479 40 P HA -0.220 nan 4.420 nan 0.000 0.217 40 P C 0.364 177.677 177.300 0.021 0.000 1.148 40 P CA 1.439 64.552 63.100 0.021 0.000 0.834 40 P CB 0.067 31.779 31.700 0.021 0.000 0.783 41 D N -1.924 118.485 120.400 0.016 0.000 2.363 41 D HA 0.031 4.671 4.640 0.000 0.000 0.226 41 D C 1.468 177.775 176.300 0.012 0.000 1.020 41 D CA 0.840 54.849 54.000 0.014 0.000 0.892 41 D CB -0.891 39.916 40.800 0.012 0.000 0.900 41 D HN 0.262 nan 8.370 nan 0.000 0.531 42 G N -0.487 108.321 108.800 0.014 0.000 2.234 42 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 42 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 42 G C 0.549 175.451 174.900 0.004 0.000 0.997 42 G CA 0.174 45.280 45.100 0.009 0.000 0.623 42 G HN 0.881 nan 8.290 nan 0.000 0.514 43 A N 0.432 123.258 122.820 0.009 0.000 2.492 43 A HA 0.595 4.915 4.320 0.000 0.000 0.254 43 A C 0.483 178.078 177.584 0.019 0.000 1.091 43 A CA 0.705 52.750 52.037 0.012 0.000 0.768 43 A CB 0.645 19.656 19.000 0.018 0.000 1.028 43 A HN 1.192 nan 8.150 nan 0.000 0.498 44 V N 4.079 124.006 119.914 0.021 0.000 2.483 44 V HA 0.610 4.730 4.120 0.000 0.000 0.295 44 V C 0.184 176.334 176.094 0.093 0.000 1.035 44 V CA -0.483 61.845 62.300 0.047 0.000 0.896 44 V CB 1.423 33.241 31.823 -0.007 0.000 0.986 44 V HN 1.061 nan 8.190 nan 0.000 0.447 45 K N 3.653 124.144 120.400 0.151 0.000 2.508 45 K HA 0.749 5.069 4.320 0.000 0.000 0.260 45 K C -1.418 175.337 176.600 0.257 0.000 0.949 45 K CA -0.993 55.400 56.287 0.178 0.000 0.834 45 K CB 2.367 34.940 32.500 0.121 0.000 1.365 45 K HN 0.441 nan 8.250 nan 0.000 0.437 46 L N 3.221 124.576 121.223 0.220 0.000 2.380 46 L HA 0.239 4.579 4.340 0.000 0.000 0.273 46 L C -0.221 176.666 176.870 0.028 0.000 1.138 46 L CA 0.094 54.949 54.840 0.024 0.000 0.832 46 L CB 0.514 42.448 42.059 -0.208 0.000 1.124 46 L HN 0.929 nan 8.230 nan 0.000 0.454 47 L N 4.733 125.930 121.223 -0.044 0.000 2.515 47 L HA 0.349 4.689 4.340 0.000 0.000 0.202 47 L C -0.067 176.841 176.870 0.063 0.000 1.056 47 L CA 0.005 54.830 54.840 -0.026 0.000 0.847 47 L CB 0.193 42.154 42.059 -0.162 0.000 1.131 47 L HN 0.443 nan 8.230 nan 0.000 0.484 48 I N 0.224 120.844 120.570 0.083 0.000 2.582 48 I HA 0.315 4.485 4.170 0.000 0.000 0.292 48 I C -1.120 175.092 176.117 0.159 0.000 1.066 48 I CA -0.460 60.916 61.300 0.126 0.000 1.053 48 I CB 2.066 40.184 38.000 0.197 0.000 1.241 48 I HN -0.063 nan 8.210 nan 0.000 0.421 49 F N 3.272 123.256 119.950 0.057 0.000 2.577 49 F HA 0.554 5.081 4.527 0.000 0.000 0.318 49 F C 0.232 176.172 175.800 0.234 0.000 1.065 49 F CA -1.364 56.666 58.000 0.050 0.000 0.929 49 F CB 1.043 40.011 39.000 -0.052 0.000 1.237 49 F HN 0.545 nan 8.300 nan 0.000 0.468 50 Y N 2.631 123.101 120.300 0.284 0.000 3.001 50 Y HA -0.379 4.171 4.550 0.000 0.000 0.199 50 Y C 0.949 176.892 175.900 0.071 0.000 1.320 50 Y CA 0.617 58.870 58.100 0.254 0.000 0.974 50 Y CB -1.126 37.500 38.460 0.278 0.000 1.291 50 Y HN 1.142 nan 8.280 nan 0.000 0.465 51 T N -1.606 113.042 114.554 0.157 0.000 11.701 51 T HA -0.388 3.962 4.350 0.000 0.000 0.417 51 T C 0.816 175.581 174.700 0.108 0.000 1.459 51 T CA 2.591 64.766 62.100 0.125 0.000 2.421 51 T CB -1.457 67.463 68.868 0.087 0.000 2.867 51 T HN 1.133 nan 8.240 nan 0.000 0.931 52 S N -0.998 114.676 115.700 -0.043 0.000 2.817 52 S HA 0.479 4.949 4.470 0.000 0.000 0.262 52 S C 0.212 174.710 174.600 -0.171 0.000 1.051 52 S CA 0.042 58.200 58.200 -0.071 0.000 1.185 52 S CB 0.879 64.029 63.200 -0.082 0.000 1.152 52 S HN 0.391 nan 8.310 nan 0.000 0.653 53 S N 2.632 118.106 115.700 -0.378 0.000 2.499 53 S HA 0.542 5.012 4.470 0.000 0.000 0.275 53 S C -0.370 173.946 174.600 -0.474 0.000 1.257 53 S CA -0.428 57.413 58.200 -0.598 0.000 1.050 53 S CB 0.540 62.947 63.200 -1.321 0.000 0.937 53 S HN 0.344 nan 8.310 nan 0.000 0.490 54 L N 3.785 124.920 121.223 -0.146 0.000 2.367 54 L HA 0.248 4.588 4.340 0.000 0.000 0.275 54 L C 0.957 177.985 176.870 0.263 0.000 1.129 54 L CA 0.286 55.158 54.840 0.054 0.000 0.839 54 L CB 0.207 42.311 42.059 0.076 0.000 1.133 54 L HN 0.684 nan 8.230 nan 0.000 0.453 55 H N 1.436 120.643 119.070 0.228 0.000 2.603 55 H HA 0.204 4.761 4.556 0.000 0.000 0.370 55 H C -0.127 175.294 175.328 0.154 0.000 1.225 55 H CA -0.736 55.483 56.048 0.285 0.000 1.410 55 H CB 0.918 30.792 29.762 0.186 0.000 1.495 55 H HN 0.663 nan 8.280 nan 0.000 0.602 56 S N 0.593 116.121 115.700 -0.288 0.000 2.558 56 S HA 0.094 4.564 4.470 0.000 0.000 0.293 56 S C 1.264 175.744 174.600 -0.200 0.000 1.292 56 S CA 0.527 58.579 58.200 -0.247 0.000 1.063 56 S CB 0.597 63.593 63.200 -0.339 0.000 0.831 56 S HN 0.939 nan 8.310 nan 0.000 0.499 57 G N 1.373 110.132 108.800 -0.070 0.000 2.267 57 G HA2 -0.282 3.679 3.960 0.000 0.000 0.257 57 G HA3 -0.282 3.679 3.960 0.000 0.000 0.257 57 G C 0.193 175.108 174.900 0.026 0.000 0.998 57 G CA 0.111 45.196 45.100 -0.025 0.000 0.620 57 G HN 0.791 nan 8.290 nan 0.000 0.529 58 V N 4.180 124.120 119.914 0.043 0.000 2.521 58 V HA 0.405 4.525 4.120 0.000 0.000 0.286 58 V C -0.689 175.495 176.094 0.151 0.000 1.034 58 V CA -0.788 61.564 62.300 0.087 0.000 1.045 58 V CB 0.994 32.853 31.823 0.060 0.000 0.974 58 V HN 0.370 nan 8.190 nan 0.000 0.480 59 P HA 0.194 nan 4.420 nan 0.000 0.274 59 P C 0.623 178.051 177.300 0.214 0.000 1.231 59 P CA -0.290 62.930 63.100 0.201 0.000 0.790 59 P CB 0.970 32.780 31.700 0.183 0.000 0.951 60 S N 1.052 116.815 115.700 0.105 0.000 2.500 60 S HA -0.149 4.321 4.470 0.000 0.000 0.239 60 S C 1.663 176.272 174.600 0.015 0.000 0.989 60 S CA 0.921 59.159 58.200 0.063 0.000 0.951 60 S CB -0.605 62.611 63.200 0.028 0.000 0.759 60 S HN 0.593 nan 8.310 nan 0.000 0.523 61 R N 0.177 120.651 120.500 -0.043 0.000 2.237 61 R HA 0.020 4.360 4.340 0.000 0.000 0.219 61 R C -0.245 175.883 176.300 -0.287 0.000 1.080 61 R CA 0.676 56.661 56.100 -0.190 0.000 0.995 61 R CB -0.501 29.625 30.300 -0.290 0.000 0.875 61 R HN 0.257 nan 8.270 nan 0.000 0.462 62 F N 1.929 121.847 119.950 -0.053 0.000 2.404 62 F HA 0.298 4.825 4.527 0.000 0.000 0.345 62 F C 0.421 176.168 175.800 -0.087 0.000 1.110 62 F CA -0.323 57.626 58.000 -0.085 0.000 1.130 62 F CB 1.650 40.623 39.000 -0.046 0.000 1.129 62 F HN 0.080 nan 8.300 nan 0.000 0.500 63 S N 1.397 117.125 115.700 0.047 0.000 2.556 63 S HA 0.911 5.381 4.470 0.000 0.000 0.271 63 S C -0.752 173.815 174.600 -0.055 0.000 1.135 63 S CA -0.906 57.292 58.200 -0.003 0.000 0.858 63 S CB 1.738 64.920 63.200 -0.031 0.000 1.114 63 S HN 0.917 nan 8.310 nan 0.000 0.468 64 G N 0.342 109.129 108.800 -0.021 0.000 2.524 64 G HA2 0.753 4.713 3.960 0.000 0.000 0.310 64 G HA3 0.753 4.713 3.960 0.000 0.000 0.310 64 G C -0.731 174.207 174.900 0.064 0.000 1.279 64 G CA -0.480 44.633 45.100 0.021 0.000 0.974 64 G HN 1.532 nan 8.290 nan 0.000 0.484 65 S N -0.652 115.117 115.700 0.115 0.000 2.671 65 S HA 0.981 5.451 4.470 0.000 0.000 0.277 65 S C -0.047 174.619 174.600 0.111 0.000 1.165 65 S CA -0.130 58.114 58.200 0.073 0.000 0.822 65 S CB 1.766 64.965 63.200 -0.001 0.000 1.150 65 S HN 2.567 nan 8.310 nan 0.000 0.479 66 G N -0.202 108.580 108.800 -0.030 0.000 2.353 66 G HA2 0.491 4.451 3.960 0.000 0.000 0.424 66 G HA3 0.491 4.451 3.960 0.000 0.000 0.424 66 G C -0.666 174.024 174.900 -0.351 0.000 1.320 66 G CA 0.208 45.138 45.100 -0.282 0.000 0.995 66 G HN 2.345 nan 8.290 nan 0.000 0.580 67 S N -1.683 113.614 115.700 -0.671 0.000 2.636 67 S HA 0.918 5.388 4.470 0.000 0.000 0.266 67 S C 1.172 175.536 174.600 -0.394 0.000 1.147 67 S CA 0.698 58.690 58.200 -0.346 0.000 0.815 67 S CB 1.065 64.158 63.200 -0.178 0.000 1.119 67 S HN 3.068 nan 8.310 nan 0.000 0.470 68 G N 1.551 110.285 108.800 -0.109 0.000 2.629 68 G HA2 -0.374 3.587 3.960 0.000 0.000 0.313 68 G HA3 -0.374 3.587 3.960 0.000 0.000 0.313 68 G C 1.050 175.974 174.900 0.041 0.000 1.217 68 G CA 2.063 47.133 45.100 -0.051 0.000 0.994 68 G HN 2.310 nan 8.290 nan 0.000 0.549 69 T N -2.259 112.285 114.554 -0.016 0.000 3.037 69 T HA 0.363 4.713 4.350 0.000 0.000 0.252 69 T C 0.377 175.117 174.700 0.066 0.000 1.073 69 T CA 1.330 63.485 62.100 0.092 0.000 1.091 69 T CB 0.320 69.216 68.868 0.047 0.000 0.935 69 T HN 0.416 nan 8.240 nan 0.000 0.488 70 D N 1.241 121.507 120.400 -0.224 0.000 2.280 70 D HA 0.536 5.176 4.640 0.000 0.000 0.236 70 D C -1.260 174.695 176.300 -0.576 0.000 1.082 70 D CA -0.287 53.584 54.000 -0.216 0.000 0.834 70 D CB 0.829 41.549 40.800 -0.134 0.000 1.100 70 D HN 0.349 nan 8.370 nan 0.000 0.486 71 Y N 0.049 120.407 120.300 0.098 0.000 2.536 71 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 71 Y C 0.185 176.281 175.900 0.327 0.000 1.000 71 Y CA -0.829 57.384 58.100 0.188 0.000 1.051 71 Y CB 2.186 40.746 38.460 0.167 0.000 1.259 71 Y HN 0.114 nan 8.280 nan 0.000 0.468 72 S N 1.829 117.804 115.700 0.458 0.000 2.540 72 S HA 0.576 5.046 4.470 0.000 0.000 0.275 72 S C -2.028 172.557 174.600 -0.026 0.000 1.123 72 S CA -0.606 57.736 58.200 0.237 0.000 0.907 72 S CB 1.833 65.065 63.200 0.054 0.000 1.081 72 S HN 0.508 nan 8.310 nan 0.000 0.476 73 L N 2.886 123.787 121.223 -0.536 0.000 2.305 73 L HA 0.734 5.074 4.340 0.000 0.000 0.284 73 L C -0.671 175.920 176.870 -0.467 0.000 1.013 73 L CA 0.367 54.686 54.840 -0.868 0.000 0.819 73 L CB 1.420 42.397 42.059 -1.804 0.000 1.227 73 L HN 0.614 nan 8.230 nan 0.000 0.417 74 T N 6.353 120.728 114.554 -0.299 0.000 2.829 74 T HA 0.605 4.955 4.350 0.000 0.000 0.280 74 T C -0.210 174.340 174.700 -0.250 0.000 0.999 74 T CA -0.144 61.816 62.100 -0.232 0.000 0.983 74 T CB 1.068 69.842 68.868 -0.157 0.000 0.968 74 T HN 0.447 nan 8.240 nan 0.000 0.446 75 I N 2.909 123.299 120.570 -0.301 0.000 2.354 75 I HA 0.179 4.349 4.170 0.000 0.000 0.286 75 I C 1.608 177.551 176.117 -0.291 0.000 1.007 75 I CA -0.524 60.522 61.300 -0.422 0.000 1.167 75 I CB 1.745 39.453 38.000 -0.486 0.000 1.320 75 I HN 0.787 nan 8.210 nan 0.000 0.458 76 S N 4.338 119.882 115.700 -0.261 0.000 2.382 76 S HA -0.131 4.339 4.470 0.000 0.000 0.228 76 S C 0.766 175.273 174.600 -0.154 0.000 1.027 76 S CA 0.789 58.884 58.200 -0.174 0.000 0.991 76 S CB -0.140 62.976 63.200 -0.140 0.000 0.823 76 S HN 0.822 nan 8.310 nan 0.000 0.469 77 N N 0.429 119.020 118.700 -0.181 0.000 2.571 77 N HA 0.160 4.900 4.740 0.000 0.000 0.286 77 N C -1.423 173.993 175.510 -0.156 0.000 1.138 77 N CA -0.618 52.350 53.050 -0.137 0.000 0.859 77 N CB 1.305 39.730 38.487 -0.104 0.000 1.414 77 N HN 0.231 nan 8.380 nan 0.000 0.529 78 L N 2.420 123.563 121.223 -0.134 0.000 2.513 78 L HA 0.200 4.541 4.340 0.000 0.000 0.272 78 L C 0.101 176.927 176.870 -0.074 0.000 1.187 78 L CA 0.810 55.580 54.840 -0.117 0.000 0.895 78 L CB 0.187 42.198 42.059 -0.079 0.000 1.147 78 L HN 0.481 nan 8.230 nan 0.000 0.483 79 E N 6.831 126.996 120.200 -0.058 0.000 2.235 79 E HA 0.360 4.710 4.350 0.000 0.000 0.265 79 E C -1.919 174.692 176.600 0.018 0.000 0.940 79 E CA -1.875 54.515 56.400 -0.018 0.000 0.819 79 E CB 1.025 30.720 29.700 -0.008 0.000 1.206 79 E HN 0.394 nan 8.360 nan 0.000 0.409 80 P HA -0.237 nan 4.420 nan 0.000 0.216 80 P C 1.008 178.341 177.300 0.054 0.000 1.153 80 P CA 1.569 64.686 63.100 0.028 0.000 0.858 80 P CB 0.212 31.921 31.700 0.015 0.000 0.789 81 E N 0.019 120.258 120.200 0.066 0.000 2.401 81 E HA -0.176 4.174 4.350 0.000 0.000 0.199 81 E C 0.631 177.319 176.600 0.147 0.000 1.023 81 E CA 1.005 57.460 56.400 0.091 0.000 0.859 81 E CB -0.892 28.864 29.700 0.093 0.000 0.780 81 E HN 0.287 nan 8.360 nan 0.000 0.523 82 D N 0.968 121.474 120.400 0.177 0.000 2.340 82 D HA 0.058 4.698 4.640 0.000 0.000 0.220 82 D C 0.453 176.935 176.300 0.302 0.000 1.039 82 D CA 0.028 54.214 54.000 0.309 0.000 0.866 82 D CB 0.198 41.151 40.800 0.255 0.000 0.913 82 D HN 0.175 nan 8.370 nan 0.000 0.523 83 I N 1.821 122.496 120.570 0.175 0.000 2.494 83 I HA 0.314 4.485 4.170 0.000 0.000 0.289 83 I C 0.764 176.953 176.117 0.119 0.000 1.106 83 I CA -0.151 61.240 61.300 0.153 0.000 1.369 83 I CB -0.676 37.377 38.000 0.089 0.000 1.410 83 I HN -0.130 nan 8.210 nan 0.000 0.523 84 A N 5.304 128.199 122.820 0.126 0.000 2.438 84 A HA 0.706 5.026 4.320 0.000 0.000 0.301 84 A C -0.612 176.904 177.584 -0.113 0.000 1.101 84 A CA -0.582 51.419 52.037 -0.059 0.000 0.621 84 A CB 0.936 19.790 19.000 -0.244 0.000 1.350 84 A HN 0.430 nan 8.150 nan 0.000 0.496 85 T N 0.886 115.292 114.554 -0.246 0.000 2.794 85 T HA 0.643 4.993 4.350 0.000 0.000 0.280 85 T C -1.489 172.956 174.700 -0.425 0.000 0.987 85 T CA 0.270 62.241 62.100 -0.215 0.000 0.993 85 T CB 0.388 69.161 68.868 -0.159 0.000 0.939 85 T HN 0.351 nan 8.240 nan 0.000 0.449 86 Y N 1.617 121.870 120.300 -0.078 0.000 2.352 86 Y HA 0.562 5.112 4.550 0.000 0.000 0.339 86 Y C -0.616 175.310 175.900 0.043 0.000 0.992 86 Y CA -1.023 57.139 58.100 0.103 0.000 1.100 86 Y CB 1.257 39.817 38.460 0.166 0.000 1.192 86 Y HN 0.581 nan 8.280 nan 0.000 0.458 87 Y N 1.710 122.334 120.300 0.540 0.000 2.409 87 Y HA 0.530 5.080 4.550 0.000 0.000 0.343 87 Y C 0.143 176.305 175.900 0.436 0.000 0.973 87 Y CA -1.387 56.991 58.100 0.464 0.000 1.064 87 Y CB 1.347 40.040 38.460 0.388 0.000 1.207 87 Y HN 0.771 nan 8.280 nan 0.000 0.452 88 c N 1.800 120.516 118.600 0.192 0.000 2.335 88 c HA 0.820 5.391 4.570 0.000 0.000 0.363 88 c C -0.540 173.513 174.090 -0.062 0.000 1.198 88 c CA -0.580 55.484 56.329 -0.442 0.000 2.279 88 c CB 1.434 43.309 42.510 -1.058 0.000 2.334 88 c HN 0.867 nan 8.230 nan 0.000 0.559 89 Q N 1.370 121.028 119.800 -0.238 0.000 2.327 89 Q HA 0.391 4.731 4.340 0.000 0.000 0.265 89 Q C -1.631 174.187 176.000 -0.303 0.000 0.993 89 Q CA 0.005 55.625 55.803 -0.305 0.000 0.885 89 Q CB 2.248 30.748 28.738 -0.397 0.000 1.379 89 Q HN 1.009 nan 8.270 nan 0.000 0.408 90 Q N 2.192 121.827 119.800 -0.276 0.000 2.226 90 Q HA 0.447 4.787 4.340 0.000 0.000 0.256 90 Q C -0.863 174.983 176.000 -0.256 0.000 0.962 90 Q CA -0.264 55.394 55.803 -0.242 0.000 0.887 90 Q CB 0.748 29.384 28.738 -0.169 0.000 1.282 90 Q HN 0.649 nan 8.270 nan 0.000 0.449 91 Y N -0.837 119.175 120.300 -0.481 0.000 2.696 91 Y HA 0.460 5.010 4.550 0.000 0.000 0.255 91 Y C 0.742 176.444 175.900 -0.331 0.000 1.103 91 Y CA -0.604 56.925 58.100 -0.951 0.000 1.126 91 Y CB -0.021 37.443 38.460 -1.660 0.000 1.197 91 Y HN 0.766 nan 8.280 nan 0.000 0.574 92 E N 2.476 122.604 120.200 -0.121 0.000 2.106 92 E HA -0.031 4.319 4.350 0.000 0.000 0.192 92 E C 0.209 176.909 176.600 0.167 0.000 0.984 92 E CA 1.319 57.765 56.400 0.078 0.000 0.806 92 E CB 0.301 30.057 29.700 0.094 0.000 0.750 92 E HN 0.489 nan 8.360 nan 0.000 0.458 93 K N -0.656 119.917 120.400 0.288 0.000 2.557 93 K HA 0.267 4.587 4.320 0.000 0.000 0.261 93 K C -1.324 175.459 176.600 0.305 0.000 0.932 93 K CA -0.639 55.815 56.287 0.279 0.000 0.829 93 K CB 0.734 33.316 32.500 0.137 0.000 1.358 93 K HN 0.053 nan 8.250 nan 0.000 0.430 94 L N 4.344 125.590 121.223 0.039 0.000 2.439 94 L HA 0.335 4.675 4.340 0.000 0.000 0.269 94 L C -1.655 175.168 176.870 -0.078 0.000 1.179 94 L CA -1.573 53.129 54.840 -0.231 0.000 0.828 94 L CB 0.307 42.114 42.059 -0.420 0.000 1.106 94 L HN 0.611 nan 8.230 nan 0.000 0.467 95 P HA 0.032 nan 4.420 nan 0.000 0.277 95 P C -0.940 176.402 177.300 0.069 0.000 1.240 95 P CA -0.591 62.424 63.100 -0.143 0.000 0.798 95 P CB 0.483 32.137 31.700 -0.077 0.000 0.979 96 W N 1.048 122.314 121.300 -0.057 0.000 2.170 96 W HA 0.237 4.897 4.660 0.000 0.000 0.342 96 W C 0.713 177.147 176.519 -0.143 0.000 1.294 96 W CA -0.416 56.856 57.345 -0.122 0.000 1.246 96 W CB 0.434 29.780 29.460 -0.190 0.000 1.156 96 W HN 0.329 nan 8.180 nan 0.000 0.572 97 T N -0.504 114.075 114.554 0.042 0.000 2.909 97 T HA 0.636 4.986 4.350 0.000 0.000 0.299 97 T C -1.089 173.525 174.700 -0.143 0.000 1.073 97 T CA -1.006 61.111 62.100 0.028 0.000 0.999 97 T CB 1.472 70.391 68.868 0.085 0.000 1.098 97 T HN 0.145 nan 8.240 nan 0.000 0.477 98 F N 0.421 120.402 119.950 0.052 0.000 2.507 98 F HA 0.722 5.249 4.527 0.000 0.000 0.327 98 F C 1.266 177.124 175.800 0.096 0.000 1.068 98 F CA -0.626 57.409 58.000 0.058 0.000 0.965 98 F CB 1.449 40.452 39.000 0.005 0.000 1.192 98 F HN 1.009 nan 8.300 nan 0.000 0.476 99 G N -0.043 108.956 108.800 0.332 0.000 2.634 99 G HA2 0.371 4.331 3.960 0.000 0.000 0.255 99 G HA3 0.371 4.331 3.960 0.000 0.000 0.255 99 G C 0.927 176.043 174.900 0.361 0.000 1.205 99 G CA -0.255 45.001 45.100 0.260 0.000 0.884 99 G HN 0.955 nan 8.290 nan 0.000 0.549 100 G N -1.299 107.654 108.800 0.254 0.000 2.848 100 G HA2 0.490 4.451 3.960 0.000 0.000 0.208 100 G HA3 0.490 4.451 3.960 0.000 0.000 0.208 100 G C 0.953 175.988 174.900 0.225 0.000 1.152 100 G CA 0.891 46.140 45.100 0.250 0.000 0.789 100 G HN 1.935 nan 8.290 nan 0.000 0.531 101 G N -1.587 107.268 108.800 0.092 0.000 2.719 101 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 101 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 101 G C -0.569 174.260 174.900 -0.117 0.000 1.201 101 G CA -0.358 44.521 45.100 -0.368 0.000 0.768 101 G HN 0.601 nan 8.290 nan 0.000 0.629 102 T N 2.078 116.576 114.554 -0.092 0.000 2.906 102 T HA 0.492 4.842 4.350 0.000 0.000 0.302 102 T C 0.109 174.854 174.700 0.075 0.000 1.002 102 T CA -0.566 61.562 62.100 0.047 0.000 0.988 102 T CB 1.351 70.301 68.868 0.136 0.000 0.972 102 T HN 0.719 nan 8.240 nan 0.000 0.447 103 K N 4.913 125.345 120.400 0.053 0.000 2.234 103 K HA 0.487 4.807 4.320 0.000 0.000 0.277 103 K C -0.357 176.319 176.600 0.127 0.000 1.038 103 K CA -0.648 55.687 56.287 0.081 0.000 0.888 103 K CB 0.554 33.086 32.500 0.052 0.000 1.091 103 K HN 0.521 nan 8.250 nan 0.000 0.467 104 L N 3.421 124.751 121.223 0.178 0.000 2.417 104 L HA 0.305 4.645 4.340 0.000 0.000 0.268 104 L C 0.355 177.314 176.870 0.149 0.000 1.158 104 L CA -0.063 54.875 54.840 0.164 0.000 0.819 104 L CB 0.893 43.075 42.059 0.205 0.000 1.112 104 L HN 0.757 nan 8.230 nan 0.000 0.458 105 E N 1.772 122.062 120.200 0.149 0.000 2.340 105 E HA 0.424 4.774 4.350 0.000 0.000 0.273 105 E C -1.785 174.910 176.600 0.158 0.000 0.891 105 E CA -0.704 55.807 56.400 0.185 0.000 0.757 105 E CB 2.764 32.629 29.700 0.275 0.000 1.231 105 E HN 0.266 nan 8.360 nan 0.000 0.439 106 V N 3.588 123.580 119.914 0.129 0.000 2.465 106 V HA 0.257 4.377 4.120 0.000 0.000 0.279 106 V C 0.198 176.310 176.094 0.031 0.000 1.045 106 V CA -0.515 61.819 62.300 0.057 0.000 0.938 106 V CB 1.192 33.012 31.823 -0.005 0.000 0.986 106 V HN 0.592 nan 8.190 nan 0.000 0.467 107 K N 5.076 125.480 120.400 0.007 0.000 2.237 107 K HA 0.613 4.933 4.320 0.000 0.000 0.270 107 K C 0.008 176.446 176.600 -0.270 0.000 1.015 107 K CA -0.385 55.869 56.287 -0.055 0.000 0.949 107 K CB 0.820 33.340 32.500 0.033 0.000 0.976 107 K HN 0.825 nan 8.250 nan 0.000 0.472 108 R N -0.365 119.800 120.500 -0.558 0.000 2.766 108 R HA 0.589 4.929 4.340 0.000 0.000 0.270 108 R C -1.427 174.695 176.300 -0.296 0.000 1.035 108 R CA -1.116 54.723 56.100 -0.436 0.000 0.911 108 R CB 0.756 30.744 30.300 -0.520 0.000 1.243 108 R HN 0.510 nan 8.270 nan 0.000 0.460 109 A N 1.159 123.908 122.820 -0.119 0.000 2.498 109 A HA 0.187 4.507 4.320 0.000 0.000 0.239 109 A C -0.520 177.141 177.584 0.128 0.000 1.068 109 A CA -0.081 51.967 52.037 0.019 0.000 0.766 109 A CB -0.162 18.851 19.000 0.022 0.000 1.003 109 A HN 0.643 nan 8.150 nan 0.000 0.497 110 D N 0.470 121.015 120.400 0.241 0.000 2.472 110 D HA 0.411 5.051 4.640 0.000 0.000 0.237 110 D C 0.161 176.632 176.300 0.285 0.000 1.141 110 D CA 1.634 55.851 54.000 0.362 0.000 0.875 110 D CB 0.782 41.736 40.800 0.256 0.000 1.192 110 D HN 0.773 nan 8.370 nan 0.000 0.450 111 A N 1.019 124.049 122.820 0.351 0.000 2.408 111 A HA 0.672 4.992 4.320 0.000 0.000 0.295 111 A C -0.422 177.298 177.584 0.226 0.000 1.040 111 A CA -0.654 51.527 52.037 0.240 0.000 0.707 111 A CB 1.426 20.544 19.000 0.195 0.000 1.235 111 A HN 0.548 nan 8.150 nan 0.000 0.418 112 A N 3.788 126.699 122.820 0.152 0.000 2.386 112 A HA 0.727 5.047 4.320 0.000 0.000 0.248 112 A C -2.159 175.456 177.584 0.051 0.000 1.082 112 A CA -1.249 50.832 52.037 0.072 0.000 0.789 112 A CB -0.273 18.774 19.000 0.079 0.000 1.025 112 A HN 0.622 nan 8.150 nan 0.000 0.490 113 P HA 0.179 nan 4.420 nan 0.000 0.274 113 P C -0.537 176.805 177.300 0.069 0.000 1.231 113 P CA 0.037 63.188 63.100 0.085 0.000 0.790 113 P CB 0.701 32.347 31.700 -0.091 0.000 0.951 114 T N 1.953 116.574 114.554 0.112 0.000 2.733 114 T HA 0.296 4.646 4.350 0.000 0.000 0.294 114 T C 0.131 174.893 174.700 0.104 0.000 0.956 114 T CA -0.267 61.886 62.100 0.089 0.000 0.987 114 T CB 0.222 69.145 68.868 0.091 0.000 0.920 114 T HN 0.095 nan 8.240 nan 0.000 0.470 115 V N 3.624 123.576 119.914 0.064 0.000 2.483 115 V HA 0.636 4.756 4.120 0.000 0.000 0.295 115 V C 0.080 176.205 176.094 0.052 0.000 1.035 115 V CA -0.629 61.704 62.300 0.055 0.000 0.896 115 V CB 1.787 33.599 31.823 -0.019 0.000 0.986 115 V HN 0.917 nan 8.190 nan 0.000 0.447 116 S N 4.581 120.335 115.700 0.090 0.000 2.547 116 S HA 0.693 5.163 4.470 0.000 0.000 0.281 116 S C -0.745 173.779 174.600 -0.128 0.000 1.118 116 S CA -0.425 57.767 58.200 -0.014 0.000 0.947 116 S CB 2.013 65.321 63.200 0.180 0.000 1.053 116 S HN 0.695 nan 8.310 nan 0.000 0.482 117 I N 2.323 122.680 120.570 -0.356 0.000 2.646 117 I HA 0.691 4.861 4.170 0.000 0.000 0.299 117 I C -1.944 173.781 176.117 -0.654 0.000 1.036 117 I CA -1.138 60.023 61.300 -0.232 0.000 1.074 117 I CB 1.159 39.190 38.000 0.051 0.000 1.258 117 I HN 0.588 nan 8.210 nan 0.000 0.430 118 F N 6.449 126.407 119.950 0.014 0.000 2.539 118 F HA 0.539 5.066 4.527 0.000 0.000 0.318 118 F C -2.350 173.306 175.800 -0.239 0.000 1.135 118 F CA -2.143 55.781 58.000 -0.127 0.000 0.915 118 F CB 1.393 40.327 39.000 -0.109 0.000 1.176 118 F HN 0.237 nan 8.300 nan 0.000 0.440 119 P HA 0.246 nan 4.420 nan 0.000 0.274 119 P C -2.609 174.526 177.300 -0.276 0.000 1.246 119 P CA -1.342 61.372 63.100 -0.643 0.000 0.795 119 P CB 0.083 31.189 31.700 -0.989 0.000 1.006 120 P HA 0.036 nan 4.420 nan 0.000 0.268 120 P C -0.076 177.111 177.300 -0.189 0.000 1.205 120 P CA 0.123 63.042 63.100 -0.303 0.000 0.771 120 P CB 0.121 31.506 31.700 -0.525 0.000 0.858 121 S N 0.707 116.327 115.700 -0.132 0.000 2.593 121 S HA 0.083 4.553 4.470 0.000 0.000 0.269 121 S C 1.490 176.047 174.600 -0.071 0.000 1.334 121 S CA 0.222 58.372 58.200 -0.084 0.000 1.015 121 S CB 0.397 63.557 63.200 -0.067 0.000 0.912 121 S HN 0.503 nan 8.310 nan 0.000 0.541 122 S N 0.849 116.524 115.700 -0.041 0.000 2.402 122 S HA -0.158 4.312 4.470 0.000 0.000 0.229 122 S C 1.398 175.982 174.600 -0.026 0.000 1.021 122 S CA 1.038 59.224 58.200 -0.023 0.000 0.974 122 S CB -0.823 62.372 63.200 -0.008 0.000 0.800 122 S HN 0.829 nan 8.310 nan 0.000 0.484 123 E N 1.264 121.445 120.200 -0.031 0.000 2.058 123 E HA -0.242 4.108 4.350 0.000 0.000 0.194 123 E C 2.366 178.944 176.600 -0.037 0.000 0.997 123 E CA 1.469 57.852 56.400 -0.029 0.000 0.801 123 E CB -0.278 29.404 29.700 -0.029 0.000 0.746 123 E HN 0.759 nan 8.360 nan 0.000 0.450 124 Q N 0.847 120.615 119.800 -0.054 0.000 2.084 124 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 124 Q C 2.268 178.232 176.000 -0.060 0.000 0.978 124 Q CA 1.025 56.789 55.803 -0.064 0.000 0.844 124 Q CB -0.056 28.627 28.738 -0.093 0.000 0.898 124 Q HN 0.292 nan 8.270 nan 0.000 0.426 125 L N 0.157 121.344 121.223 -0.060 0.000 2.079 125 L HA -0.201 4.139 4.340 0.000 0.000 0.210 125 L C 2.426 179.290 176.870 -0.011 0.000 1.081 125 L CA 1.588 56.408 54.840 -0.034 0.000 0.752 125 L CB -0.567 41.487 42.059 -0.009 0.000 0.896 125 L HN 0.279 nan 8.230 nan 0.000 0.433 126 T N -1.008 113.539 114.554 -0.012 0.000 2.869 126 T HA -0.161 4.189 4.350 0.000 0.000 0.270 126 T C 1.746 176.441 174.700 -0.007 0.000 1.082 126 T CA 1.589 63.686 62.100 -0.005 0.000 1.123 126 T CB -0.202 68.661 68.868 -0.008 0.000 0.856 126 T HN 0.537 nan 8.240 nan 0.000 0.499 127 S N -0.339 115.352 115.700 -0.015 0.000 2.557 127 S HA 0.442 4.912 4.470 0.000 0.000 0.223 127 S C 1.628 176.221 174.600 -0.012 0.000 0.969 127 S CA 0.415 58.606 58.200 -0.014 0.000 0.927 127 S CB 0.152 63.339 63.200 -0.021 0.000 0.806 127 S HN 0.625 nan 8.310 nan 0.000 0.489 128 G N -0.009 108.787 108.800 -0.007 0.000 2.159 128 G HA2 -0.096 3.864 3.960 0.000 0.000 0.256 128 G HA3 -0.096 3.864 3.960 0.000 0.000 0.256 128 G C 0.342 175.237 174.900 -0.009 0.000 0.977 128 G CA -0.183 44.917 45.100 0.000 0.000 0.652 128 G HN 1.171 nan 8.290 nan 0.000 0.531 129 G N -1.009 107.772 108.800 -0.032 0.000 2.454 129 G HA2 0.860 4.820 3.960 0.000 0.000 0.329 129 G HA3 0.860 4.820 3.960 0.000 0.000 0.329 129 G C -0.334 174.504 174.900 -0.104 0.000 1.177 129 G CA -0.097 44.970 45.100 -0.056 0.000 0.951 129 G HN 1.669 nan 8.290 nan 0.000 0.485 130 A N 0.924 123.656 122.820 -0.147 0.000 2.679 130 A HA 0.672 4.993 4.320 0.000 0.000 0.288 130 A C -0.243 177.159 177.584 -0.303 0.000 1.160 130 A CA -0.463 51.395 52.037 -0.298 0.000 0.763 130 A CB 0.911 19.663 19.000 -0.413 0.000 1.270 130 A HN 0.684 nan 8.150 nan 0.000 0.417 131 S N 0.829 116.366 115.700 -0.273 0.000 2.462 131 S HA 0.602 5.072 4.470 0.000 0.000 0.294 131 S C -0.026 174.424 174.600 -0.250 0.000 1.144 131 S CA -0.510 57.546 58.200 -0.239 0.000 1.088 131 S CB 1.516 64.614 63.200 -0.169 0.000 1.009 131 S HN 0.626 nan 8.310 nan 0.000 0.484 132 V N 3.737 123.500 119.914 -0.252 0.000 2.398 132 V HA 0.476 4.596 4.120 0.000 0.000 0.286 132 V C -0.231 175.868 176.094 0.008 0.000 1.026 132 V CA -0.669 61.574 62.300 -0.095 0.000 0.868 132 V CB 1.413 33.189 31.823 -0.079 0.000 0.982 132 V HN 0.662 nan 8.190 nan 0.000 0.443 133 V N 3.737 123.735 119.914 0.139 0.000 2.513 133 V HA 0.506 4.626 4.120 0.000 0.000 0.299 133 V C -0.259 175.925 176.094 0.150 0.000 1.035 133 V CA -0.459 61.881 62.300 0.067 0.000 0.889 133 V CB 1.827 33.531 31.823 -0.200 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.440 134 c N 6.040 124.666 118.600 0.043 0.000 2.431 134 c HA 0.762 5.332 4.570 0.000 0.000 0.321 134 c C -1.004 173.002 174.090 -0.140 0.000 1.202 134 c CA -0.632 55.671 56.329 -0.043 0.000 1.398 134 c CB 0.139 42.573 42.510 -0.127 0.000 2.047 134 c HN 0.678 nan 8.230 nan 0.000 0.465 135 F N 5.594 125.659 119.950 0.191 0.000 2.443 135 F HA 0.725 5.252 4.527 0.000 0.000 0.335 135 F C -0.136 175.727 175.800 0.104 0.000 1.104 135 F CA -0.991 57.097 58.000 0.148 0.000 1.013 135 F CB 1.495 40.610 39.000 0.192 0.000 1.136 135 F HN 0.262 nan 8.300 nan 0.000 0.470 136 L N 4.670 126.085 121.223 0.321 0.000 2.353 136 L HA 0.428 4.768 4.340 0.000 0.000 0.270 136 L C -0.669 176.443 176.870 0.404 0.000 1.003 136 L CA -0.371 54.609 54.840 0.232 0.000 0.862 136 L CB 0.718 42.814 42.059 0.061 0.000 1.221 136 L HN 0.431 nan 8.230 nan 0.000 0.430 137 N N 2.005 120.895 118.700 0.316 0.000 2.370 137 N HA 0.373 5.113 4.740 0.000 0.000 0.303 137 N C -0.234 175.403 175.510 0.212 0.000 1.103 137 N CA -0.802 52.393 53.050 0.242 0.000 0.848 137 N CB 1.381 39.937 38.487 0.116 0.000 1.235 137 N HN 0.416 nan 8.380 nan 0.000 0.496 138 N N -0.291 118.450 118.700 0.069 0.000 2.714 138 N HA -0.210 4.530 4.740 0.000 0.000 0.253 138 N C -1.170 174.392 175.510 0.088 0.000 1.024 138 N CA 0.612 53.666 53.050 0.007 0.000 0.726 138 N CB -1.533 36.970 38.487 0.026 0.000 0.908 138 N HN 0.471 nan 8.380 nan 0.000 0.542 139 F N -1.929 118.081 119.950 0.101 0.000 2.509 139 F HA 0.846 5.373 4.527 0.000 0.000 0.334 139 F C -0.081 175.888 175.800 0.283 0.000 1.060 139 F CA -1.391 56.638 58.000 0.050 0.000 0.997 139 F CB 1.095 39.947 39.000 -0.248 0.000 1.271 139 F HN 0.016 nan 8.300 nan 0.000 0.488 140 Y N 1.445 122.001 120.300 0.426 0.000 2.474 140 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 140 Y C -2.978 173.233 175.900 0.519 0.000 1.160 140 Y CA -2.181 56.184 58.100 0.442 0.000 1.056 140 Y CB 2.183 40.803 38.460 0.266 0.000 1.330 140 Y HN 0.520 nan 8.280 nan 0.000 0.447 141 P HA 0.110 nan 4.420 nan 0.000 0.277 141 P C -0.338 176.899 177.300 -0.104 0.000 1.276 141 P CA -0.101 62.513 63.100 -0.811 0.000 0.788 141 P CB 1.024 32.332 31.700 -0.653 0.000 1.114 142 K N -0.705 119.415 120.400 -0.467 0.000 2.362 142 K HA -0.033 4.287 4.320 0.000 0.000 0.200 142 K C -0.015 176.605 176.600 0.033 0.000 1.046 142 K CA 0.856 56.883 56.287 -0.433 0.000 0.952 142 K CB -0.500 31.250 32.500 -1.252 0.000 0.753 142 K HN 0.292 nan 8.250 nan 0.000 0.466 143 D N 1.762 122.134 120.400 -0.046 0.000 2.383 143 D HA 0.197 4.837 4.640 0.000 0.000 0.252 143 D C -0.266 176.067 176.300 0.055 0.000 1.166 143 D CA 0.356 54.337 54.000 -0.031 0.000 0.879 143 D CB 1.218 41.954 40.800 -0.108 0.000 1.164 143 D HN 0.241 nan 8.370 nan 0.000 0.462 144 I N 1.447 122.049 120.570 0.053 0.000 2.908 144 I HA 0.238 4.408 4.170 0.000 0.000 0.300 144 I C -1.728 174.410 176.117 0.036 0.000 1.385 144 I CA -0.759 60.544 61.300 0.005 0.000 1.004 144 I CB 2.697 40.528 38.000 -0.283 0.000 1.309 144 I HN 0.194 nan 8.210 nan 0.000 0.449 145 N N 3.985 122.683 118.700 -0.003 0.000 2.225 145 N HA 0.705 5.445 4.740 0.000 0.000 0.298 145 N C -2.063 173.435 175.510 -0.020 0.000 1.076 145 N CA -0.403 52.661 53.050 0.025 0.000 0.792 145 N CB 2.318 40.812 38.487 0.012 0.000 1.498 145 N HN 0.280 nan 8.380 nan 0.000 0.474 146 V N 2.646 122.559 119.914 -0.002 0.000 2.495 146 V HA 0.502 4.622 4.120 0.000 0.000 0.298 146 V C -0.374 175.673 176.094 -0.078 0.000 1.031 146 V CA -0.749 61.497 62.300 -0.090 0.000 0.871 146 V CB 1.555 33.315 31.823 -0.105 0.000 0.988 146 V HN 0.663 nan 8.190 nan 0.000 0.432 147 K N 3.389 123.692 120.400 -0.162 0.000 2.378 147 K HA 0.495 4.815 4.320 0.000 0.000 0.252 147 K C -1.919 174.563 176.600 -0.197 0.000 0.931 147 K CA -0.575 55.660 56.287 -0.087 0.000 0.794 147 K CB 1.777 34.248 32.500 -0.048 0.000 1.181 147 K HN 0.609 nan 8.250 nan 0.000 0.425 148 W N 2.896 124.190 121.300 -0.011 0.000 2.570 148 W HA 0.446 5.106 4.660 0.000 0.000 0.337 148 W C -0.350 176.144 176.519 -0.042 0.000 1.067 148 W CA -0.517 56.820 57.345 -0.014 0.000 1.229 148 W CB 1.628 31.090 29.460 0.004 0.000 1.355 148 W HN 0.308 nan 8.180 nan 0.000 0.555 149 K N 3.249 123.765 120.400 0.193 0.000 2.468 149 K HA 0.590 4.910 4.320 0.000 0.000 0.252 149 K C -1.204 175.366 176.600 -0.051 0.000 0.932 149 K CA -0.841 55.471 56.287 0.042 0.000 0.794 149 K CB 2.351 34.836 32.500 -0.025 0.000 1.241 149 K HN 0.330 nan 8.250 nan 0.000 0.428 150 I N 2.445 122.900 120.570 -0.191 0.000 2.406 150 I HA 0.121 4.291 4.170 0.000 0.000 0.290 150 I C -0.438 175.451 176.117 -0.380 0.000 0.999 150 I CA -0.473 60.540 61.300 -0.479 0.000 1.124 150 I CB 1.559 39.193 38.000 -0.609 0.000 1.289 150 I HN 0.660 nan 8.210 nan 0.000 0.441 151 D N 5.766 125.944 120.400 -0.371 0.000 2.704 151 D HA -0.208 4.432 4.640 0.000 0.000 0.232 151 D C 1.184 177.406 176.300 -0.130 0.000 1.183 151 D CA 1.578 55.460 54.000 -0.196 0.000 0.647 151 D CB -0.685 40.056 40.800 -0.098 0.000 1.013 151 D HN 1.154 nan 8.370 nan 0.000 0.415 152 G N -1.213 107.512 108.800 -0.125 0.000 2.234 152 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 152 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 152 G C 0.422 175.280 174.900 -0.069 0.000 0.987 152 G CA 0.578 45.630 45.100 -0.082 0.000 0.625 152 G HN 0.575 nan 8.290 nan 0.000 0.532 153 S N 0.691 116.338 115.700 -0.087 0.000 2.442 153 S HA 0.502 4.973 4.470 0.000 0.000 0.297 153 S C 0.102 174.671 174.600 -0.051 0.000 1.131 153 S CA -0.458 57.703 58.200 -0.065 0.000 1.092 153 S CB 1.994 65.153 63.200 -0.069 0.000 0.998 153 S HN 0.520 nan 8.310 nan 0.000 0.478 154 E N 1.711 121.899 120.200 -0.019 0.000 2.442 154 E HA 0.060 4.410 4.350 0.000 0.000 0.262 154 E C -0.089 176.521 176.600 0.017 0.000 1.004 154 E CA -0.077 56.331 56.400 0.014 0.000 0.928 154 E CB 0.464 30.175 29.700 0.019 0.000 0.937 154 E HN 0.337 nan 8.360 nan 0.000 0.446 155 R N 2.910 123.447 120.500 0.061 0.000 2.513 155 R HA 0.161 4.501 4.340 0.000 0.000 0.301 155 R C -0.330 176.013 176.300 0.072 0.000 0.968 155 R CA -0.087 56.036 56.100 0.039 0.000 0.872 155 R CB 1.121 31.430 30.300 0.015 0.000 1.177 155 R HN 0.657 nan 8.270 nan 0.000 0.444 156 Q N 1.591 121.416 119.800 0.042 0.000 2.423 156 Q HA 0.269 4.609 4.340 0.000 0.000 0.231 156 Q C -0.358 175.657 176.000 0.025 0.000 0.894 156 Q CA 0.061 55.896 55.803 0.053 0.000 0.938 156 Q CB 0.489 29.258 28.738 0.051 0.000 1.079 156 Q HN 0.546 nan 8.270 nan 0.000 0.552 157 N N 0.167 118.868 118.700 0.003 0.000 2.525 157 N HA 0.302 5.042 4.740 0.000 0.000 0.271 157 N C 0.541 176.025 175.510 -0.043 0.000 1.194 157 N CA 1.128 54.172 53.050 -0.010 0.000 0.964 157 N CB 0.861 39.344 38.487 -0.006 0.000 1.126 157 N HN 0.300 nan 8.380 nan 0.000 0.452 158 G N -0.838 107.936 108.800 -0.044 0.000 2.159 158 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 158 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 158 G C -0.383 174.444 174.900 -0.122 0.000 0.977 158 G CA 0.146 45.199 45.100 -0.078 0.000 0.652 158 G HN 0.464 nan 8.290 nan 0.000 0.531 159 V N 1.563 121.423 119.914 -0.090 0.000 2.407 159 V HA 0.659 4.779 4.120 0.000 0.000 0.278 159 V C 0.562 176.647 176.094 -0.016 0.000 1.037 159 V CA -0.469 61.778 62.300 -0.088 0.000 0.900 159 V CB 1.604 33.426 31.823 -0.002 0.000 0.983 159 V HN 0.296 nan 8.190 nan 0.000 0.459 160 L N 5.328 126.534 121.223 -0.028 0.000 2.356 160 L HA 0.611 4.951 4.340 0.000 0.000 0.277 160 L C -0.438 176.401 176.870 -0.051 0.000 0.996 160 L CA -0.535 54.297 54.840 -0.014 0.000 0.822 160 L CB 1.962 44.009 42.059 -0.020 0.000 1.256 160 L HN 0.567 nan 8.230 nan 0.000 0.413 161 N N 1.280 119.910 118.700 -0.117 0.000 2.370 161 N HA 0.538 5.278 4.740 0.000 0.000 0.303 161 N C -1.070 174.073 175.510 -0.611 0.000 1.103 161 N CA -0.412 52.388 53.050 -0.417 0.000 0.848 161 N CB 2.287 40.407 38.487 -0.611 0.000 1.235 161 N HN 0.413 nan 8.380 nan 0.000 0.496 162 S N 0.580 115.841 115.700 -0.731 0.000 2.548 162 S HA 0.600 5.070 4.470 0.000 0.000 0.276 162 S C -1.790 172.577 174.600 -0.389 0.000 1.129 162 S CA -0.734 57.235 58.200 -0.385 0.000 0.931 162 S CB 0.648 63.805 63.200 -0.073 0.000 1.068 162 S HN 0.393 nan 8.310 nan 0.000 0.480 163 W N 3.285 124.674 121.300 0.148 0.000 2.632 163 W HA 0.364 5.024 4.660 0.000 0.000 0.328 163 W C 0.419 177.025 176.519 0.145 0.000 1.044 163 W CA -0.806 56.644 57.345 0.173 0.000 1.225 163 W CB 1.614 31.178 29.460 0.173 0.000 1.396 163 W HN 0.746 nan 8.180 nan 0.000 0.499 164 T N -1.327 113.426 114.554 0.331 0.000 2.874 164 T HA 0.141 4.492 4.350 0.000 0.000 0.281 164 T C -0.232 174.613 174.700 0.242 0.000 0.994 164 T CA -0.502 61.724 62.100 0.209 0.000 1.015 164 T CB 1.954 70.882 68.868 0.099 0.000 1.028 164 T HN 0.235 nan 8.240 nan 0.000 0.523 165 D N -0.078 120.412 120.400 0.149 0.000 2.358 165 D HA 0.092 4.732 4.640 0.000 0.000 0.244 165 D C 0.179 176.455 176.300 -0.040 0.000 1.163 165 D CA -0.367 53.714 54.000 0.134 0.000 0.945 165 D CB 0.731 41.582 40.800 0.084 0.000 1.152 165 D HN 0.675 nan 8.370 nan 0.000 0.451 166 Q N 1.316 120.998 119.800 -0.198 0.000 2.310 166 Q HA -0.085 4.255 4.340 0.000 0.000 0.315 166 Q C -0.359 175.441 176.000 -0.334 0.000 1.081 166 Q CA 0.285 55.687 55.803 -0.669 0.000 0.981 166 Q CB 0.438 28.846 28.738 -0.550 0.000 1.184 166 Q HN 0.461 nan 8.270 nan 0.000 0.389 167 D N 2.513 122.703 120.400 -0.349 0.000 2.343 167 D HA -0.047 4.593 4.640 0.000 0.000 0.255 167 D C 0.725 176.937 176.300 -0.147 0.000 1.187 167 D CA 0.220 54.105 54.000 -0.192 0.000 0.875 167 D CB 1.236 41.936 40.800 -0.167 0.000 1.136 167 D HN 0.713 nan 8.370 nan 0.000 0.469 168 S N 4.392 120.034 115.700 -0.096 0.000 2.374 168 S HA -0.214 4.256 4.470 0.000 0.000 0.227 168 S C 1.533 176.093 174.600 -0.065 0.000 1.037 168 S CA 1.304 59.464 58.200 -0.068 0.000 1.024 168 S CB 0.082 63.256 63.200 -0.042 0.000 0.861 168 S HN 0.553 nan 8.310 nan 0.000 0.456 169 K N 0.707 121.068 120.400 -0.065 0.000 2.031 169 K HA -0.042 4.278 4.320 0.000 0.000 0.205 169 K C 1.428 177.988 176.600 -0.066 0.000 1.049 169 K CA 1.505 57.758 56.287 -0.056 0.000 0.939 169 K CB -0.230 32.242 32.500 -0.047 0.000 0.717 169 K HN 0.645 nan 8.250 nan 0.000 0.438 170 D N -1.122 119.230 120.400 -0.080 0.000 2.431 170 D HA 0.071 4.712 4.640 0.000 0.000 0.213 170 D C -0.232 176.000 176.300 -0.114 0.000 1.130 170 D CA -0.101 53.850 54.000 -0.083 0.000 0.834 170 D CB 0.532 41.293 40.800 -0.065 0.000 0.985 170 D HN -0.091 nan 8.370 nan 0.000 0.504 171 S N -0.925 114.690 115.700 -0.142 0.000 3.358 171 S HA -0.202 4.268 4.470 0.000 0.000 0.309 171 S C 0.666 175.155 174.600 -0.186 0.000 1.247 171 S CA 1.206 59.296 58.200 -0.183 0.000 0.961 171 S CB -2.615 60.467 63.200 -0.198 0.000 1.074 171 S HN 0.858 nan 8.310 nan 0.000 0.625 172 T N -1.481 112.960 114.554 -0.188 0.000 2.897 172 T HA 0.751 5.101 4.350 0.000 0.000 0.278 172 T C -0.305 174.129 174.700 -0.444 0.000 0.981 172 T CA -0.617 61.402 62.100 -0.136 0.000 0.973 172 T CB 1.046 69.871 68.868 -0.073 0.000 1.092 172 T HN 0.181 nan 8.240 nan 0.000 0.543 173 Y N -0.860 119.217 120.300 -0.371 0.000 2.562 173 Y HA 0.668 5.218 4.550 0.000 0.000 0.343 173 Y C 0.441 175.840 175.900 -0.834 0.000 1.025 173 Y CA -0.823 56.953 58.100 -0.539 0.000 1.082 173 Y CB 2.725 40.801 38.460 -0.639 0.000 1.264 173 Y HN 0.796 nan 8.280 nan 0.000 0.478 174 S N 2.271 117.846 115.700 -0.208 0.000 2.595 174 S HA 0.720 5.190 4.470 0.000 0.000 0.281 174 S C -1.396 173.390 174.600 0.311 0.000 1.117 174 S CA -0.909 57.315 58.200 0.038 0.000 0.873 174 S CB 2.129 65.353 63.200 0.041 0.000 1.108 174 S HN 0.647 nan 8.310 nan 0.000 0.477 175 M N 1.560 121.411 119.600 0.418 0.000 2.470 175 M HA 0.593 5.073 4.480 0.000 0.000 0.285 175 M C -1.699 174.704 176.300 0.170 0.000 1.213 175 M CA -0.311 55.117 55.300 0.214 0.000 0.901 175 M CB 2.159 34.894 32.600 0.226 0.000 1.718 175 M HN 0.630 nan 8.290 nan 0.000 0.469 176 S N 1.347 117.059 115.700 0.019 0.000 2.503 176 S HA 0.747 5.217 4.470 0.000 0.000 0.301 176 S C -1.447 173.113 174.600 -0.066 0.000 1.087 176 S CA -0.432 57.827 58.200 0.098 0.000 1.042 176 S CB 1.781 65.082 63.200 0.169 0.000 1.043 176 S HN 0.678 nan 8.310 nan 0.000 0.489 177 S N 2.648 118.358 115.700 0.015 0.000 2.672 177 S HA 0.652 5.122 4.470 0.000 0.000 0.291 177 S C -1.280 173.474 174.600 0.256 0.000 1.145 177 S CA -0.407 57.870 58.200 0.129 0.000 1.013 177 S CB 1.181 64.515 63.200 0.223 0.000 1.017 177 S HN 0.680 nan 8.310 nan 0.000 0.487 178 T N 5.029 119.645 114.554 0.104 0.000 2.809 178 T HA 0.473 4.823 4.350 0.000 0.000 0.284 178 T C -1.076 173.477 174.700 -0.244 0.000 0.992 178 T CA -0.429 61.647 62.100 -0.039 0.000 0.957 178 T CB 1.137 69.960 68.868 -0.075 0.000 0.942 178 T HN 0.546 nan 8.240 nan 0.000 0.439 179 L N 3.957 124.839 121.223 -0.568 0.000 2.265 179 L HA 0.614 4.954 4.340 0.000 0.000 0.289 179 L C -0.328 176.301 176.870 -0.403 0.000 1.033 179 L CA 0.170 54.590 54.840 -0.700 0.000 0.814 179 L CB 0.954 42.203 42.059 -1.349 0.000 1.203 179 L HN 0.552 nan 8.230 nan 0.000 0.423 180 T N 6.231 120.632 114.554 -0.255 0.000 2.771 180 T HA 0.743 5.093 4.350 0.000 0.000 0.281 180 T C -0.597 174.032 174.700 -0.119 0.000 0.982 180 T CA -0.227 61.770 62.100 -0.173 0.000 0.978 180 T CB 1.013 69.807 68.868 -0.124 0.000 0.930 180 T HN 0.351 nan 8.240 nan 0.000 0.447 181 L N 2.167 123.337 121.223 -0.088 0.000 2.303 181 L HA 0.639 4.979 4.340 0.000 0.000 0.256 181 L C 0.813 177.684 176.870 0.001 0.000 1.034 181 L CA -0.928 53.905 54.840 -0.011 0.000 0.832 181 L CB 1.551 43.652 42.059 0.070 0.000 1.403 181 L HN 0.715 nan 8.230 nan 0.000 0.419 182 T N -3.086 111.492 114.554 0.041 0.000 2.882 182 T HA 0.229 4.579 4.350 0.000 0.000 0.287 182 T C 0.961 175.713 174.700 0.087 0.000 1.014 182 T CA -0.414 61.711 62.100 0.041 0.000 1.049 182 T CB 0.860 69.754 68.868 0.045 0.000 1.001 182 T HN 0.673 nan 8.240 nan 0.000 0.525 183 K N 0.534 120.977 120.400 0.072 0.000 2.063 183 K HA -0.204 4.116 4.320 0.000 0.000 0.208 183 K C 1.390 178.090 176.600 0.167 0.000 1.048 183 K CA 1.916 58.279 56.287 0.126 0.000 0.928 183 K CB -0.276 32.270 32.500 0.077 0.000 0.713 183 K HN 0.621 nan 8.250 nan 0.000 0.442 184 D N 0.450 120.913 120.400 0.105 0.000 2.117 184 D HA -0.177 4.463 4.640 0.000 0.000 0.198 184 D C 1.815 178.173 176.300 0.096 0.000 0.982 184 D CA 1.164 55.213 54.000 0.082 0.000 0.828 184 D CB -0.058 40.772 40.800 0.050 0.000 0.967 184 D HN 0.483 nan 8.370 nan 0.000 0.464 185 E N -0.384 119.893 120.200 0.129 0.000 2.072 185 E HA -0.216 4.135 4.350 0.000 0.000 0.191 185 E C 2.170 178.940 176.600 0.282 0.000 0.985 185 E CA 0.601 57.104 56.400 0.173 0.000 0.801 185 E CB -0.234 29.563 29.700 0.162 0.000 0.750 185 E HN 0.376 nan 8.360 nan 0.000 0.452 186 Y N 1.513 121.911 120.300 0.164 0.000 2.145 186 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 186 Y C 1.692 177.735 175.900 0.238 0.000 1.145 186 Y CA 2.040 60.269 58.100 0.215 0.000 1.148 186 Y CB 0.102 38.595 38.460 0.055 0.000 0.981 186 Y HN 0.057 nan 8.280 nan 0.000 0.507 187 E N -0.061 120.152 120.200 0.022 0.000 2.516 187 E HA -0.125 4.225 4.350 0.000 0.000 0.199 187 E C 1.779 178.327 176.600 -0.086 0.000 1.069 187 E CA 0.201 56.546 56.400 -0.091 0.000 0.876 187 E CB -0.030 29.689 29.700 0.031 0.000 0.843 187 E HN 0.421 nan 8.360 nan 0.000 0.530 188 R N -0.163 120.297 120.500 -0.067 0.000 2.297 188 R HA 0.067 4.407 4.340 0.000 0.000 0.197 188 R C -0.126 175.895 176.300 -0.465 0.000 0.943 188 R CA 0.468 56.430 56.100 -0.229 0.000 1.038 188 R CB 0.267 30.418 30.300 -0.247 0.000 0.957 188 R HN 0.149 nan 8.270 nan 0.000 0.484 189 H N -3.432 115.595 119.070 -0.072 0.000 2.949 189 H HA 0.288 4.844 4.556 0.000 0.000 0.356 189 H C -0.161 175.097 175.328 -0.116 0.000 1.212 189 H CA -0.855 55.120 56.048 -0.123 0.000 1.136 189 H CB 1.533 31.161 29.762 -0.223 0.000 1.869 189 H HN -0.209 nan 8.280 nan 0.000 0.556 190 N N -0.920 117.768 118.700 -0.021 0.000 2.606 190 N HA 0.115 4.855 4.740 0.000 0.000 0.208 190 N C -0.533 174.934 175.510 -0.072 0.000 1.046 190 N CA 0.286 53.327 53.050 -0.016 0.000 0.891 190 N CB 0.839 39.316 38.487 -0.017 0.000 1.344 190 N HN 0.384 nan 8.380 nan 0.000 0.437 191 S N -0.005 115.549 115.700 -0.242 0.000 2.525 191 S HA 0.401 4.871 4.470 0.000 0.000 0.278 191 S C -1.384 172.881 174.600 -0.558 0.000 1.234 191 S CA -0.251 57.783 58.200 -0.276 0.000 1.058 191 S CB 0.683 63.767 63.200 -0.194 0.000 0.983 191 S HN 0.210 nan 8.310 nan 0.000 0.495 192 Y N 0.878 120.907 120.300 -0.453 0.000 2.373 192 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 192 Y C 0.354 176.109 175.900 -0.242 0.000 0.979 192 Y CA -0.626 57.258 58.100 -0.360 0.000 1.080 192 Y CB 2.061 40.162 38.460 -0.598 0.000 1.190 192 Y HN 0.488 nan 8.280 nan 0.000 0.446 193 T N 2.244 116.837 114.554 0.065 0.000 2.861 193 T HA 0.368 4.718 4.350 0.000 0.000 0.287 193 T C -1.361 173.248 174.700 -0.151 0.000 1.003 193 T CA -0.595 61.489 62.100 -0.027 0.000 0.977 193 T CB 1.369 70.197 68.868 -0.068 0.000 0.996 193 T HN 0.717 nan 8.240 nan 0.000 0.448 194 c N 3.625 122.025 118.600 -0.333 0.000 2.319 194 c HA 0.618 5.188 4.570 0.000 0.000 0.323 194 c C -0.402 173.451 174.090 -0.395 0.000 1.277 194 c CA -0.400 55.511 56.329 -0.697 0.000 1.517 194 c CB -0.642 41.404 42.510 -0.775 0.000 2.206 194 c HN 0.936 nan 8.230 nan 0.000 0.486 195 E N 3.689 123.672 120.200 -0.363 0.000 2.187 195 E HA 0.620 4.970 4.350 0.000 0.000 0.268 195 E C -0.707 175.776 176.600 -0.195 0.000 0.896 195 E CA -0.322 55.950 56.400 -0.213 0.000 0.766 195 E CB 1.984 31.598 29.700 -0.144 0.000 1.142 195 E HN 0.837 nan 8.360 nan 0.000 0.408 196 A N 2.583 125.314 122.820 -0.149 0.000 2.303 196 A HA 0.534 4.854 4.320 0.000 0.000 0.320 196 A C -0.407 177.128 177.584 -0.082 0.000 1.192 196 A CA -0.557 51.401 52.037 -0.132 0.000 0.821 196 A CB 1.084 19.994 19.000 -0.150 0.000 1.188 196 A HN 0.485 nan 8.150 nan 0.000 0.492 197 T N 3.314 117.831 114.554 -0.062 0.000 2.770 197 T HA 0.547 4.897 4.350 0.000 0.000 0.283 197 T C -0.620 174.090 174.700 0.017 0.000 0.988 197 T CA -0.092 61.993 62.100 -0.025 0.000 0.957 197 T CB 0.275 69.125 68.868 -0.030 0.000 0.930 197 T HN 0.728 nan 8.240 nan 0.000 0.443 198 H N 2.064 121.076 119.070 -0.096 0.000 3.016 198 H HA 0.254 4.811 4.556 0.000 0.000 0.362 198 H C 0.682 175.982 175.328 -0.047 0.000 1.233 198 H CA -0.769 55.220 56.048 -0.099 0.000 1.124 198 H CB 1.905 31.581 29.762 -0.143 0.000 1.850 198 H HN 0.623 nan 8.280 nan 0.000 0.549 199 K N 0.270 120.357 120.400 -0.522 0.000 2.280 199 K HA -0.097 4.223 4.320 0.000 0.000 0.202 199 K C 1.114 177.672 176.600 -0.070 0.000 1.047 199 K CA 1.945 58.081 56.287 -0.253 0.000 0.942 199 K CB -0.214 32.120 32.500 -0.276 0.000 0.739 199 K HN 0.492 nan 8.250 nan 0.000 0.457 200 T N -1.902 112.701 114.554 0.082 0.000 3.051 200 T HA -0.056 4.294 4.350 0.000 0.000 0.269 200 T C 0.873 175.633 174.700 0.100 0.000 1.127 200 T CA 0.534 62.732 62.100 0.164 0.000 1.107 200 T CB 0.002 69.048 68.868 0.296 0.000 0.898 200 T HN 0.210 nan 8.240 nan 0.000 0.517 201 S N 0.394 116.139 115.700 0.075 0.000 2.540 201 S HA 0.467 4.937 4.470 0.000 0.000 0.275 201 S C 0.739 175.349 174.600 0.016 0.000 1.123 201 S CA -0.320 57.905 58.200 0.042 0.000 0.907 201 S CB 1.806 65.031 63.200 0.042 0.000 1.081 201 S HN 0.346 nan 8.310 nan 0.000 0.476 202 T N 0.571 115.129 114.554 0.007 0.000 3.107 202 T HA 0.302 4.653 4.350 0.000 0.000 0.249 202 T C 0.443 175.140 174.700 -0.006 0.000 1.096 202 T CA -0.117 61.981 62.100 -0.003 0.000 1.012 202 T CB -0.075 68.791 68.868 -0.004 0.000 0.977 202 T HN 0.335 nan 8.240 nan 0.000 0.527 203 S N 3.013 118.711 115.700 -0.003 0.000 2.532 203 S HA 0.591 5.061 4.470 0.000 0.000 0.301 203 S C -2.644 171.949 174.600 -0.013 0.000 1.083 203 S CA -1.301 56.893 58.200 -0.009 0.000 1.025 203 S CB 1.728 64.923 63.200 -0.008 0.000 1.056 203 S HN 0.238 nan 8.310 nan 0.000 0.494 204 P HA 0.210 nan 4.420 nan 0.000 0.269 204 P C -0.882 176.397 177.300 -0.035 0.000 1.209 204 P CA -0.176 62.904 63.100 -0.034 0.000 0.776 204 P CB 0.441 32.113 31.700 -0.047 0.000 0.876 205 I N 2.235 122.779 120.570 -0.043 0.000 2.337 205 I HA 0.149 4.319 4.170 0.000 0.000 0.291 205 I C 0.279 176.355 176.117 -0.068 0.000 1.046 205 I CA -0.591 60.684 61.300 -0.043 0.000 1.324 205 I CB 1.047 39.023 38.000 -0.040 0.000 1.409 205 I HN 0.019 nan 8.210 nan 0.000 0.494 206 V N 7.039 126.918 119.914 -0.059 0.000 2.581 206 V HA 0.479 4.599 4.120 0.000 0.000 0.303 206 V C -0.173 175.882 176.094 -0.065 0.000 1.041 206 V CA -0.642 61.613 62.300 -0.074 0.000 0.907 206 V CB 2.000 33.788 31.823 -0.059 0.000 0.994 206 V HN 0.539 nan 8.190 nan 0.000 0.442 207 K N 1.954 122.305 120.400 -0.082 0.000 2.468 207 K HA 0.817 5.137 4.320 0.000 0.000 0.252 207 K C -1.021 175.562 176.600 -0.029 0.000 0.932 207 K CA -0.245 56.011 56.287 -0.052 0.000 0.794 207 K CB 2.312 34.770 32.500 -0.070 0.000 1.241 207 K HN 0.811 nan 8.250 nan 0.000 0.428 208 S N 1.422 117.136 115.700 0.024 0.000 2.638 208 S HA 0.820 5.290 4.470 0.000 0.000 0.274 208 S C -1.557 173.152 174.600 0.181 0.000 1.157 208 S CA -0.931 57.299 58.200 0.049 0.000 0.826 208 S CB 1.071 64.264 63.200 -0.012 0.000 1.139 208 S HN 0.493 nan 8.310 nan 0.000 0.474 209 F N -0.889 119.119 119.950 0.098 0.000 2.678 209 F HA 0.661 5.188 4.527 0.000 0.000 0.308 209 F C -1.719 174.177 175.800 0.159 0.000 1.118 209 F CA -0.932 57.127 58.000 0.099 0.000 0.959 209 F CB 1.030 40.080 39.000 0.083 0.000 1.305 209 F HN 0.370 nan 8.300 nan 0.000 0.443 210 N N 2.546 121.437 118.700 0.319 0.000 2.424 210 N HA 0.263 5.003 4.740 0.000 0.000 0.271 210 N C 0.640 176.386 175.510 0.393 0.000 0.985 210 N CA -0.641 52.539 53.050 0.217 0.000 0.921 210 N CB 2.350 40.911 38.487 0.123 0.000 1.149 210 N HN 0.886 nan 8.380 nan 0.000 0.492 211 R N 2.172 122.899 120.500 0.379 0.000 2.185 211 R HA -0.160 4.180 4.340 0.000 0.000 0.247 211 R C 1.116 177.533 176.300 0.194 0.000 1.159 211 R CA 1.471 57.779 56.100 0.347 0.000 0.988 211 R CB 0.109 30.480 30.300 0.119 0.000 0.871 211 R HN 0.606 nan 8.270 nan 0.000 0.458 212 N N -0.420 118.363 118.700 0.139 0.000 2.236 212 N HA -0.099 4.642 4.740 0.000 0.000 0.196 212 N C 0.616 176.176 175.510 0.085 0.000 1.114 212 N CA 0.216 53.319 53.050 0.088 0.000 0.859 212 N CB 0.325 38.843 38.487 0.052 0.000 0.982 212 N HN 0.288 nan 8.380 nan 0.000 0.493 213 E N 0.210 120.476 120.200 0.110 0.000 2.403 213 E HA 0.104 4.454 4.350 0.000 0.000 0.188 213 E C -0.688 175.962 176.600 0.083 0.000 1.056 213 E CA -0.301 56.151 56.400 0.088 0.000 0.892 213 E CB 0.229 29.986 29.700 0.095 0.000 1.049 213 E HN 0.302 nan 8.360 nan 0.000 0.465 214 C N 0.000 119.353 119.300 0.089 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.058 59.018 0.067 0.000 1.963 214 C CB 0.000 27.780 27.740 0.067 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568