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 1xf4_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 L N 0.556 121.772 121.223 -0.013 0.000 2.380 2 L HA 0.679 5.019 4.340 0.000 0.000 0.273 2 L C 0.474 177.334 176.870 -0.017 0.000 1.138 2 L CA 0.845 55.663 54.840 -0.037 0.000 0.832 2 L CB 0.715 42.731 42.059 -0.072 0.000 1.124 2 L HN 1.153 nan 8.230 nan 0.000 0.454 3 Q N 5.785 125.573 119.800 -0.020 0.000 2.340 3 Q HA 0.719 5.059 4.340 0.000 0.000 0.268 3 Q C -1.199 174.805 176.000 0.007 0.000 1.031 3 Q CA -0.816 54.989 55.803 0.004 0.000 0.804 3 Q CB 1.902 30.646 28.738 0.009 0.000 1.286 3 Q HN 0.690 nan 8.270 nan 0.000 0.448 4 M N 2.267 121.884 119.600 0.028 0.000 2.181 4 M HA 0.493 4.973 4.480 0.000 0.000 0.323 4 M C -0.866 175.472 176.300 0.063 0.000 1.004 4 M CA -0.786 54.537 55.300 0.038 0.000 0.941 4 M CB 1.066 33.685 32.600 0.031 0.000 1.579 4 M HN 0.640 nan 8.290 nan 0.000 0.427 5 T N 2.870 117.465 114.554 0.070 0.000 2.770 5 T HA 0.480 4.830 4.350 0.000 0.000 0.283 5 T C -0.239 174.526 174.700 0.108 0.000 0.988 5 T CA -0.566 61.583 62.100 0.081 0.000 0.957 5 T CB 1.712 70.619 68.868 0.066 0.000 0.930 5 T HN 0.607 nan 8.240 nan 0.000 0.443 6 Q N 2.121 121.995 119.800 0.124 0.000 2.274 6 Q HA 0.673 5.013 4.340 0.000 0.000 0.260 6 Q C -1.132 174.954 176.000 0.142 0.000 0.974 6 Q CA -0.515 55.388 55.803 0.167 0.000 0.876 6 Q CB 1.042 29.893 28.738 0.188 0.000 1.297 6 Q HN 0.640 nan 8.270 nan 0.000 0.446 7 S N 3.847 119.639 115.700 0.154 0.000 2.564 7 S HA 0.626 5.096 4.470 0.000 0.000 0.274 7 S C -2.653 172.006 174.600 0.097 0.000 1.124 7 S CA -1.012 57.252 58.200 0.108 0.000 0.869 7 S CB 1.952 65.202 63.200 0.084 0.000 1.105 7 S HN 0.619 nan 8.310 nan 0.000 0.472 8 P HA 0.464 nan 4.420 nan 0.000 0.302 8 P C 0.342 177.679 177.300 0.061 0.000 1.307 8 P CA -0.429 62.705 63.100 0.057 0.000 0.754 8 P CB 0.529 32.254 31.700 0.042 0.000 1.298 9 A N -0.187 122.663 122.820 0.050 0.000 1.874 9 A HA 0.081 4.401 4.320 0.000 0.000 0.214 9 A C 0.887 178.499 177.584 0.047 0.000 1.189 9 A CA 1.366 53.430 52.037 0.046 0.000 0.615 9 A CB -1.046 17.977 19.000 0.038 0.000 0.830 9 A HN 0.603 nan 8.150 nan 0.000 0.443 10 S N -1.403 114.325 115.700 0.046 0.000 2.542 10 S HA 0.707 5.177 4.470 0.000 0.000 0.293 10 S C -1.088 173.549 174.600 0.062 0.000 1.089 10 S CA -0.548 57.687 58.200 0.059 0.000 0.961 10 S CB 1.865 65.093 63.200 0.046 0.000 1.062 10 S HN 0.571 nan 8.310 nan 0.000 0.483 11 L N 0.906 122.181 121.223 0.086 0.000 2.466 11 L HA 0.802 5.142 4.340 0.000 0.000 0.258 11 L C -0.978 175.971 176.870 0.131 0.000 0.973 11 L CA 0.031 54.922 54.840 0.084 0.000 0.826 11 L CB 2.250 44.343 42.059 0.057 0.000 1.372 11 L HN 0.729 nan 8.230 nan 0.000 0.409 12 S N 1.682 117.459 115.700 0.127 0.000 2.566 12 S HA 1.042 5.512 4.470 0.000 0.000 0.298 12 S C -1.084 173.614 174.600 0.164 0.000 1.083 12 S CA 0.082 58.381 58.200 0.166 0.000 0.978 12 S CB 1.837 65.126 63.200 0.148 0.000 1.073 12 S HN 1.110 nan 8.310 nan 0.000 0.491 13 A N 1.430 124.376 122.820 0.210 0.000 2.544 13 A HA 0.737 5.057 4.320 0.000 0.000 0.291 13 A C -1.086 176.618 177.584 0.200 0.000 1.055 13 A CA -0.723 51.431 52.037 0.196 0.000 0.651 13 A CB 0.766 19.884 19.000 0.197 0.000 1.296 13 A HN 0.618 nan 8.150 nan 0.000 0.431 14 S N -0.537 115.253 115.700 0.149 0.000 2.651 14 S HA 0.621 5.091 4.470 0.000 0.000 0.291 14 S C 0.197 174.917 174.600 0.200 0.000 1.141 14 S CA -0.604 57.662 58.200 0.111 0.000 1.027 14 S CB 1.576 64.798 63.200 0.037 0.000 1.043 14 S HN 0.898 nan 8.310 nan 0.000 0.530 15 V N 1.745 121.765 119.914 0.177 0.000 2.999 15 V HA 0.350 4.470 4.120 0.000 0.000 0.307 15 V C 1.589 177.722 176.094 0.064 0.000 1.084 15 V CA 1.636 64.033 62.300 0.161 0.000 1.155 15 V CB 0.271 32.165 31.823 0.118 0.000 0.975 15 V HN 1.296 nan 8.190 nan 0.000 0.490 16 G N 2.937 111.751 108.800 0.023 0.000 2.245 16 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 16 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 16 G C 0.268 175.155 174.900 -0.021 0.000 0.985 16 G CA 0.544 45.639 45.100 -0.008 0.000 0.625 16 G HN 0.886 nan 8.290 nan 0.000 0.536 17 E N 0.650 120.845 120.200 -0.008 0.000 2.277 17 E HA 0.606 4.956 4.350 0.000 0.000 0.274 17 E C -0.380 176.179 176.600 -0.069 0.000 1.022 17 E CA -0.246 56.142 56.400 -0.020 0.000 0.853 17 E CB 0.813 30.524 29.700 0.017 0.000 1.086 17 E HN 0.070 nan 8.360 nan 0.000 0.397 18 T N 3.062 117.570 114.554 -0.077 0.000 2.795 18 T HA 0.439 4.789 4.350 0.000 0.000 0.282 18 T C -0.607 174.026 174.700 -0.111 0.000 0.980 18 T CA -0.625 61.405 62.100 -0.117 0.000 1.012 18 T CB 1.017 69.825 68.868 -0.101 0.000 0.936 18 T HN 0.425 nan 8.240 nan 0.000 0.457 19 V N 0.971 120.790 119.914 -0.158 0.000 3.074 19 V HA 0.936 5.056 4.120 0.000 0.000 0.314 19 V C -0.556 175.429 176.094 -0.182 0.000 1.117 19 V CA -0.801 61.411 62.300 -0.146 0.000 1.014 19 V CB 2.273 34.006 31.823 -0.150 0.000 1.057 19 V HN 0.772 nan 8.190 nan 0.000 0.438 20 T N 3.321 117.788 114.554 -0.144 0.000 2.881 20 T HA 0.707 5.057 4.350 0.000 0.000 0.290 20 T C -0.595 174.027 174.700 -0.130 0.000 1.000 20 T CA -0.092 61.920 62.100 -0.148 0.000 0.978 20 T CB 1.279 70.092 68.868 -0.091 0.000 0.997 20 T HN 0.686 nan 8.240 nan 0.000 0.443 21 I N 3.342 123.800 120.570 -0.186 0.000 2.378 21 I HA 0.390 4.560 4.170 0.000 0.000 0.291 21 I C 0.704 176.853 176.117 0.053 0.000 0.992 21 I CA -0.712 60.527 61.300 -0.101 0.000 1.154 21 I CB 1.858 39.718 38.000 -0.234 0.000 1.315 21 I HN 0.667 nan 8.210 nan 0.000 0.448 22 T N 1.984 116.643 114.554 0.174 0.000 2.867 22 T HA 0.512 4.862 4.350 0.000 0.000 0.282 22 T C -0.631 174.293 174.700 0.373 0.000 1.000 22 T CA -0.695 61.563 62.100 0.264 0.000 1.042 22 T CB 1.619 70.577 68.868 0.150 0.000 0.973 22 T HN 0.616 nan 8.240 nan 0.000 0.465 23 c N 2.878 121.720 118.600 0.404 0.000 2.446 23 c HA 0.805 5.375 4.570 0.000 0.000 0.329 23 c C -0.032 174.218 174.090 0.267 0.000 1.166 23 c CA -0.632 55.873 56.329 0.293 0.000 1.341 23 c CB 0.709 43.320 42.510 0.168 0.000 1.970 23 c HN 1.136 nan 8.230 nan 0.000 0.452 24 R N 4.071 124.674 120.500 0.172 0.000 2.387 24 R HA 0.851 5.192 4.340 0.000 0.000 0.314 24 R C -0.260 176.103 176.300 0.106 0.000 0.958 24 R CA 0.433 56.611 56.100 0.130 0.000 0.846 24 R CB 0.960 31.305 30.300 0.076 0.000 1.147 24 R HN 1.377 nan 8.270 nan 0.000 0.447 25 A N 2.532 125.423 122.820 0.118 0.000 2.310 25 A HA 0.452 4.772 4.320 0.000 0.000 0.299 25 A C 1.093 178.675 177.584 -0.003 0.000 1.147 25 A CA -0.059 52.005 52.037 0.044 0.000 0.818 25 A CB 1.196 20.229 19.000 0.055 0.000 1.096 25 A HN 1.398 nan 8.150 nan 0.000 0.495 26 S N 0.090 115.772 115.700 -0.029 0.000 2.631 26 S HA 0.482 4.952 4.470 0.000 0.000 0.217 26 S C 0.406 174.974 174.600 -0.054 0.000 0.958 26 S CA 0.839 59.020 58.200 -0.031 0.000 0.920 26 S CB -0.473 62.714 63.200 -0.022 0.000 0.776 26 S HN 1.562 nan 8.310 nan 0.000 0.517 27 E N 1.037 121.186 120.200 -0.084 0.000 2.390 27 E HA 0.488 4.838 4.350 0.000 0.000 0.280 27 E C -1.061 175.438 176.600 -0.168 0.000 0.992 27 E CA -0.960 55.370 56.400 -0.116 0.000 0.790 27 E CB -0.038 nan 29.700 nan 0.000 1.248 27 E HN 0.215 nan 8.360 nan 0.000 0.447 28 N N 1.229 119.815 118.700 -0.189 0.000 2.418 28 N HA 0.012 4.753 4.740 0.000 0.000 0.277 28 N C 0.637 175.823 175.510 -0.539 0.000 1.317 28 N CA 0.478 53.365 53.050 -0.271 0.000 0.922 28 N CB -0.262 38.100 38.487 -0.208 0.000 1.194 28 N HN 0.788 nan 8.380 nan 0.000 0.485 29 I N 1.733 122.055 120.570 -0.413 0.000 3.850 29 I HA 0.167 4.337 4.170 0.000 0.000 0.333 29 I C -0.005 175.872 176.117 -0.399 0.000 1.511 29 I CA -0.702 60.302 61.300 -0.493 0.000 1.199 29 I CB -0.678 37.118 38.000 -0.340 0.000 1.217 29 I HN 0.423 nan 8.210 nan 0.000 0.423 30 Y N 1.419 121.675 120.300 -0.072 0.000 2.642 30 Y HA -0.488 4.062 4.550 0.000 0.000 0.482 30 Y C 1.907 177.723 175.900 -0.141 0.000 0.994 30 Y CA 2.401 60.392 58.100 -0.182 0.000 3.163 30 Y CB -1.721 36.537 38.460 -0.337 0.000 0.997 30 Y HN 0.573 nan 8.280 nan 0.000 0.590 31 S N -2.285 113.277 115.700 -0.231 0.000 3.082 31 S HA 0.300 4.770 4.470 0.000 0.000 0.253 31 S C -0.686 173.854 174.600 -0.100 0.000 0.961 31 S CA -0.561 57.622 58.200 -0.029 0.000 1.129 31 S CB -0.415 62.788 63.200 0.005 0.000 1.083 31 S HN 0.350 nan 8.310 nan 0.000 0.605 32 Y N 2.080 122.370 120.300 -0.017 0.000 2.830 32 Y HA 0.627 5.177 4.550 0.000 0.000 0.371 32 Y C -0.046 175.581 175.900 -0.455 0.000 1.246 32 Y CA -1.333 56.560 58.100 -0.345 0.000 1.890 32 Y CB -0.515 37.775 38.460 -0.284 0.000 1.995 32 Y HN 0.398 nan 8.280 nan 0.000 0.430 33 L N 1.031 122.126 121.223 -0.213 0.000 2.346 33 L HA 0.936 5.276 4.340 0.000 0.000 0.274 33 L C -0.477 176.408 176.870 0.025 0.000 1.007 33 L CA -0.606 54.063 54.840 -0.285 0.000 0.818 33 L CB 1.520 42.989 42.059 -0.984 0.000 1.284 33 L HN 0.271 nan 8.230 nan 0.000 0.424 34 A N 3.120 125.915 122.820 -0.040 0.000 2.384 34 A HA 0.786 5.106 4.320 0.000 0.000 0.312 34 A C -2.029 175.375 177.584 -0.300 0.000 1.113 34 A CA -0.484 51.495 52.037 -0.097 0.000 0.779 34 A CB 0.847 19.784 19.000 -0.105 0.000 1.307 34 A HN 0.737 nan 8.150 nan 0.000 0.436 35 W N -0.403 120.792 121.300 -0.176 0.000 2.761 35 W HA 0.686 5.346 4.660 0.000 0.000 0.340 35 W C -1.209 175.100 176.519 -0.349 0.000 1.072 35 W CA 0.008 57.318 57.345 -0.058 0.000 1.215 35 W CB 1.735 31.223 29.460 0.048 0.000 1.420 35 W HN 0.629 nan 8.180 nan 0.000 0.519 36 Y N 0.834 121.419 120.300 0.474 0.000 2.545 36 Y HA 0.409 4.959 4.550 0.000 0.000 0.348 36 Y C -0.231 175.800 175.900 0.218 0.000 1.002 36 Y CA -1.368 56.907 58.100 0.292 0.000 1.039 36 Y CB 2.255 40.880 38.460 0.274 0.000 1.271 36 Y HN 0.276 nan 8.280 nan 0.000 0.467 37 Q N 2.352 122.257 119.800 0.175 0.000 2.353 37 Q HA 0.475 4.815 4.340 0.000 0.000 0.268 37 Q C -1.700 174.279 176.000 -0.035 0.000 1.045 37 Q CA -0.885 54.821 55.803 -0.162 0.000 0.811 37 Q CB 2.421 30.998 28.738 -0.268 0.000 1.305 37 Q HN 0.824 nan 8.270 nan 0.000 0.447 38 Q N 3.343 123.097 119.800 -0.077 0.000 2.289 38 Q HA 0.406 4.746 4.340 0.000 0.000 0.270 38 Q C -1.624 174.368 176.000 -0.013 0.000 1.038 38 Q CA -0.687 55.119 55.803 0.005 0.000 0.812 38 Q CB 1.766 30.553 28.738 0.083 0.000 1.300 38 Q HN 0.489 nan 8.270 nan 0.000 0.427 39 K N 2.249 122.649 120.400 -0.000 0.000 2.118 39 K HA 0.228 4.548 4.320 0.000 0.000 0.254 39 K C -0.581 176.035 176.600 0.027 0.000 0.961 39 K CA -1.056 55.242 56.287 0.018 0.000 0.876 39 K CB 1.355 33.869 32.500 0.023 0.000 1.077 39 K HN 0.589 nan 8.250 nan 0.000 0.440 40 Q N 0.602 120.425 119.800 0.037 0.000 2.362 40 Q HA -0.021 4.320 4.340 0.000 0.000 0.305 40 Q C 0.679 176.692 176.000 0.022 0.000 1.120 40 Q CA 1.869 57.693 55.803 0.035 0.000 1.011 40 Q CB -0.759 28.001 28.738 0.036 0.000 1.048 40 Q HN 0.889 nan 8.270 nan 0.000 0.386 41 G N 3.038 111.848 108.800 0.016 0.000 2.157 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 41 G C -0.092 174.807 174.900 -0.001 0.000 0.982 41 G CA 0.153 45.257 45.100 0.007 0.000 0.650 41 G HN 0.530 nan 8.290 nan 0.000 0.527 42 K N 0.257 120.656 120.400 -0.001 0.000 2.295 42 K HA 0.677 4.997 4.320 0.000 0.000 0.239 42 K C 0.128 176.717 176.600 -0.018 0.000 0.991 42 K CA -0.548 55.736 56.287 -0.006 0.000 0.845 42 K CB 1.478 33.978 32.500 0.000 0.000 1.197 42 K HN 0.103 nan 8.250 nan 0.000 0.441 43 S N 2.279 117.965 115.700 -0.023 0.000 2.592 43 S HA 0.252 4.722 4.470 0.000 0.000 0.271 43 S C -2.299 172.285 174.600 -0.027 0.000 1.326 43 S CA -1.087 57.089 58.200 -0.039 0.000 1.024 43 S CB 0.439 63.616 63.200 -0.038 0.000 0.921 43 S HN 0.363 nan 8.310 nan 0.000 0.527 44 P HA 0.222 nan 4.420 nan 0.000 0.269 44 P C -0.924 176.427 177.300 0.085 0.000 1.215 44 P CA -0.270 62.834 63.100 0.007 0.000 0.780 44 P CB 0.363 32.010 31.700 -0.089 0.000 0.898 45 Q N 1.072 120.965 119.800 0.155 0.000 2.321 45 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 45 Q C -1.217 174.897 176.000 0.190 0.000 1.032 45 Q CA -1.001 54.884 55.803 0.137 0.000 0.784 45 Q CB 1.095 29.852 28.738 0.031 0.000 1.264 45 Q HN 0.271 nan 8.270 nan 0.000 0.448 46 L N 4.681 125.991 121.223 0.146 0.000 2.499 46 L HA 0.076 4.416 4.340 0.000 0.000 0.273 46 L C -0.621 176.161 176.870 -0.147 0.000 1.195 46 L CA 0.999 55.755 54.840 -0.140 0.000 0.882 46 L CB 0.301 42.302 42.059 -0.097 0.000 1.133 46 L HN 0.946 nan 8.230 nan 0.000 0.483 47 L N 4.515 125.619 121.223 -0.199 0.000 2.515 47 L HA 0.316 4.656 4.340 0.000 0.000 0.202 47 L C -0.345 176.507 176.870 -0.031 0.000 1.056 47 L CA 0.084 54.839 54.840 -0.142 0.000 0.847 47 L CB 0.444 42.398 42.059 -0.175 0.000 1.131 47 L HN 0.394 nan 8.230 nan 0.000 0.484 48 V N -0.120 119.813 119.914 0.031 0.000 2.733 48 V HA 0.328 4.448 4.120 0.000 0.000 0.306 48 V C -1.266 174.910 176.094 0.137 0.000 1.084 48 V CA -0.764 61.611 62.300 0.125 0.000 0.905 48 V CB 1.708 33.671 31.823 0.234 0.000 1.010 48 V HN 0.227 nan 8.190 nan 0.000 0.424 49 Y N 0.654 120.918 120.300 -0.061 0.000 2.633 49 Y HA 0.610 5.160 4.550 0.000 0.000 0.339 49 Y C 0.704 176.657 175.900 0.089 0.000 1.045 49 Y CA -0.626 57.406 58.100 -0.114 0.000 1.098 49 Y CB 1.646 39.910 38.460 -0.326 0.000 1.296 49 Y HN 0.439 nan 8.280 nan 0.000 0.494 50 N N -0.194 118.732 118.700 0.376 0.000 2.735 50 N HA -0.253 4.487 4.740 0.000 0.000 0.248 50 N C 0.768 176.357 175.510 0.132 0.000 1.083 50 N CA 1.267 54.498 53.050 0.300 0.000 0.703 50 N CB -1.571 36.976 38.487 0.101 0.000 1.005 50 N HN 2.046 nan 8.380 nan 0.000 0.550 51 A N -1.161 121.744 122.820 0.141 0.000 3.925 51 A HA -0.347 3.973 4.320 0.000 0.000 0.247 51 A C 1.267 178.975 177.584 0.206 0.000 0.630 51 A CA 2.650 54.783 52.037 0.161 0.000 1.174 51 A CB -1.761 17.393 19.000 0.256 0.000 1.222 51 A HN 1.496 nan 8.150 nan 0.000 0.676 52 K N -1.715 118.739 120.400 0.091 0.000 2.582 52 K HA 0.274 4.594 4.320 0.000 0.000 0.204 52 K C -0.326 176.250 176.600 -0.040 0.000 1.221 52 K CA 0.657 56.979 56.287 0.058 0.000 1.048 52 K CB 0.339 32.878 32.500 0.065 0.000 1.011 52 K HN 0.315 nan 8.250 nan 0.000 0.597 53 T N 2.787 117.230 114.554 -0.186 0.000 2.806 53 T HA 0.386 4.736 4.350 0.000 0.000 0.290 53 T C 0.051 174.631 174.700 -0.200 0.000 0.966 53 T CA -0.514 61.411 62.100 -0.290 0.000 1.060 53 T CB 1.240 69.725 68.868 -0.639 0.000 0.927 53 T HN 0.115 nan 8.240 nan 0.000 0.485 54 L N 2.537 123.729 121.223 -0.052 0.000 2.417 54 L HA 0.530 4.870 4.340 0.000 0.000 0.268 54 L C 1.072 178.016 176.870 0.124 0.000 1.158 54 L CA -0.830 54.031 54.840 0.035 0.000 0.819 54 L CB 0.411 42.498 42.059 0.045 0.000 1.112 54 L HN 0.696 nan 8.230 nan 0.000 0.458 55 A N 2.631 125.536 122.820 0.142 0.000 2.327 55 A HA 0.223 4.543 4.320 0.000 0.000 0.255 55 A C 0.010 177.638 177.584 0.074 0.000 1.099 55 A CA -0.418 51.705 52.037 0.143 0.000 0.801 55 A CB 0.117 19.142 19.000 0.043 0.000 1.062 55 A HN 0.764 nan 8.150 nan 0.000 0.496 56 E N -0.624 119.607 120.200 0.052 0.000 2.344 56 E HA 0.391 4.741 4.350 0.000 0.000 0.270 56 E C 1.005 177.615 176.600 0.018 0.000 1.021 56 E CA 0.939 57.359 56.400 0.034 0.000 0.887 56 E CB 0.469 30.184 29.700 0.025 0.000 0.997 56 E HN 1.151 nan 8.360 nan 0.000 0.429 57 G N 2.064 110.878 108.800 0.022 0.000 2.279 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.223 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.223 57 G C 0.355 175.270 174.900 0.024 0.000 1.015 57 G CA -0.120 44.992 45.100 0.019 0.000 0.621 57 G HN 0.463 nan 8.290 nan 0.000 0.506 58 V N 3.996 123.918 119.914 0.013 0.000 2.493 58 V HA 0.321 4.441 4.120 0.000 0.000 0.292 58 V C -1.017 175.129 176.094 0.087 0.000 1.016 58 V CA -0.507 61.792 62.300 -0.000 0.000 1.097 58 V CB 0.664 32.455 31.823 -0.053 0.000 0.947 58 V HN 0.278 nan 8.190 nan 0.000 0.479 59 P HA 0.022 nan 4.420 nan 0.000 0.267 59 P C 0.942 178.367 177.300 0.207 0.000 1.201 59 P CA 0.191 63.411 63.100 0.200 0.000 0.775 59 P CB 0.451 32.315 31.700 0.273 0.000 0.854 60 S N 2.821 118.587 115.700 0.109 0.000 2.423 60 S HA -0.186 4.284 4.470 0.000 0.000 0.231 60 S C 1.707 176.333 174.600 0.043 0.000 1.014 60 S CA 0.610 58.854 58.200 0.073 0.000 0.965 60 S CB -0.696 62.525 63.200 0.035 0.000 0.785 60 S HN 0.572 nan 8.310 nan 0.000 0.495 61 R N 0.460 120.957 120.500 -0.006 0.000 2.170 61 R HA -0.055 4.285 4.340 0.000 0.000 0.242 61 R C -0.199 175.957 176.300 -0.240 0.000 1.145 61 R CA 0.773 56.785 56.100 -0.147 0.000 0.984 61 R CB -0.803 29.357 30.300 -0.234 0.000 0.869 61 R HN 0.425 nan 8.270 nan 0.000 0.455 62 F N 1.074 120.982 119.950 -0.070 0.000 2.429 62 F HA 0.246 4.773 4.527 0.000 0.000 0.348 62 F C 0.458 176.207 175.800 -0.085 0.000 1.109 62 F CA 0.199 58.142 58.000 -0.095 0.000 1.232 62 F CB 1.544 40.509 39.000 -0.058 0.000 1.157 62 F HN -0.030 nan 8.300 nan 0.000 0.564 63 S N 1.829 117.562 115.700 0.055 0.000 2.653 63 S HA 0.581 5.051 4.470 0.000 0.000 0.268 63 S C -0.491 174.099 174.600 -0.017 0.000 1.153 63 S CA -0.608 57.598 58.200 0.011 0.000 1.036 63 S CB 0.401 63.588 63.200 -0.023 0.000 1.103 63 S HN 0.980 nan 8.310 nan 0.000 0.466 64 G N 2.306 111.129 108.800 0.039 0.000 2.451 64 G HA2 0.725 4.685 3.960 0.000 0.000 0.303 64 G HA3 0.725 4.685 3.960 0.000 0.000 0.303 64 G C -0.570 174.412 174.900 0.137 0.000 1.166 64 G CA -0.369 44.797 45.100 0.110 0.000 0.884 64 G HN 1.352 nan 8.290 nan 0.000 0.514 65 S N -1.168 114.662 115.700 0.217 0.000 2.552 65 S HA 0.908 5.379 4.470 0.000 0.000 0.272 65 S C -0.249 174.508 174.600 0.260 0.000 1.150 65 S CA -0.138 58.169 58.200 0.178 0.000 0.849 65 S CB 1.638 64.891 63.200 0.088 0.000 1.113 65 S HN 2.493 nan 8.310 nan 0.000 0.458 66 G N 0.200 109.097 108.800 0.161 0.000 2.353 66 G HA2 0.445 4.405 3.960 0.000 0.000 0.424 66 G HA3 0.445 4.405 3.960 0.000 0.000 0.424 66 G C -1.079 173.778 174.900 -0.073 0.000 1.320 66 G CA -0.270 44.809 45.100 -0.036 0.000 0.995 66 G HN 1.521 nan 8.290 nan 0.000 0.580 67 S N -1.135 114.248 115.700 -0.527 0.000 2.556 67 S HA 0.740 5.210 4.470 0.000 0.000 0.280 67 S C 0.893 175.248 174.600 -0.409 0.000 1.141 67 S CA 1.142 59.195 58.200 -0.245 0.000 0.883 67 S CB 1.080 64.225 63.200 -0.092 0.000 1.103 67 S HN 2.858 nan 8.310 nan 0.000 0.453 68 G N 2.414 111.136 108.800 -0.130 0.000 4.610 68 G HA2 -0.381 3.579 3.960 0.000 0.000 0.323 68 G HA3 -0.381 3.579 3.960 0.000 0.000 0.323 68 G C 0.909 175.734 174.900 -0.125 0.000 1.377 68 G CA 1.886 46.914 45.100 -0.120 0.000 1.023 68 G HN 1.737 nan 8.290 nan 0.000 0.755 69 T N -3.133 111.258 114.554 -0.272 0.000 3.009 69 T HA 0.489 4.839 4.350 0.000 0.000 0.267 69 T C 0.462 175.000 174.700 -0.271 0.000 0.942 69 T CA 0.825 62.835 62.100 -0.150 0.000 0.883 69 T CB 0.806 69.620 68.868 -0.090 0.000 1.192 69 T HN 0.498 nan 8.240 nan 0.000 0.524 70 Q N 1.062 120.510 119.800 -0.586 0.000 2.333 70 Q HA 0.679 5.019 4.340 0.000 0.000 0.265 70 Q C -1.547 173.999 176.000 -0.756 0.000 0.989 70 Q CA -0.396 55.141 55.803 -0.443 0.000 0.842 70 Q CB 1.543 30.142 28.738 -0.232 0.000 1.262 70 Q HN 0.462 nan 8.270 nan 0.000 0.451 71 F N -0.013 119.998 119.950 0.103 0.000 2.613 71 F HA 0.656 5.183 4.527 0.000 0.000 0.314 71 F C 0.227 176.194 175.800 0.277 0.000 1.075 71 F CA -0.798 57.315 58.000 0.189 0.000 0.945 71 F CB 2.217 41.338 39.000 0.202 0.000 1.310 71 F HN 0.429 nan 8.300 nan 0.000 0.467 72 S N 1.324 117.326 115.700 0.503 0.000 2.550 72 S HA 0.767 5.237 4.470 0.000 0.000 0.270 72 S C -2.165 172.493 174.600 0.096 0.000 1.145 72 S CA -0.766 57.615 58.200 0.302 0.000 0.852 72 S CB 1.927 65.197 63.200 0.116 0.000 1.119 72 S HN 0.759 nan 8.310 nan 0.000 0.465 73 L N 1.584 122.596 121.223 -0.351 0.000 2.319 73 L HA 0.693 5.033 4.340 0.000 0.000 0.281 73 L C -0.582 176.039 176.870 -0.416 0.000 1.005 73 L CA -0.316 54.111 54.840 -0.688 0.000 0.828 73 L CB 1.356 42.406 42.059 -1.682 0.000 1.227 73 L HN 0.904 nan 8.230 nan 0.000 0.415 74 K N 5.585 125.824 120.400 -0.267 0.000 2.213 74 K HA 0.588 4.908 4.320 0.000 0.000 0.270 74 K C -1.130 175.305 176.600 -0.275 0.000 1.002 74 K CA -0.429 55.720 56.287 -0.230 0.000 0.868 74 K CB 0.818 33.229 32.500 -0.148 0.000 1.093 74 K HN 0.693 nan 8.250 nan 0.000 0.454 75 I N 4.398 124.750 120.570 -0.363 0.000 2.330 75 I HA 0.186 4.356 4.170 0.000 0.000 0.286 75 I C -0.061 175.823 176.117 -0.388 0.000 1.025 75 I CA -0.820 60.169 61.300 -0.517 0.000 1.197 75 I CB 1.042 38.620 38.000 -0.703 0.000 1.358 75 I HN 0.500 nan 8.210 nan 0.000 0.467 76 N N 3.960 122.462 118.700 -0.330 0.000 2.525 76 N HA 0.060 4.800 4.740 0.000 0.000 0.271 76 N C 0.242 175.617 175.510 -0.225 0.000 1.194 76 N CA 0.001 52.915 53.050 -0.225 0.000 0.964 76 N CB 1.314 39.703 38.487 -0.163 0.000 1.126 76 N HN 0.539 nan 8.380 nan 0.000 0.452 77 S N 0.796 116.402 115.700 -0.156 0.000 3.292 77 S HA -0.184 4.286 4.470 0.000 0.000 0.360 77 S C 0.448 174.958 174.600 -0.151 0.000 0.930 77 S CA 0.021 58.149 58.200 -0.120 0.000 1.317 77 S CB -1.238 61.909 63.200 -0.088 0.000 0.920 77 S HN 0.362 nan 8.310 nan 0.000 0.540 78 L N 1.893 123.007 121.223 -0.182 0.000 2.581 78 L HA -0.059 4.281 4.340 0.000 0.000 0.299 78 L C 0.996 177.806 176.870 -0.100 0.000 1.261 78 L CA 0.666 55.363 54.840 -0.238 0.000 0.866 78 L CB 0.228 42.102 42.059 -0.308 0.000 1.113 78 L HN 0.447 nan 8.230 nan 0.000 0.514 79 Q N 3.079 122.815 119.800 -0.107 0.000 2.359 79 Q HA 0.338 4.678 4.340 0.000 0.000 0.275 79 Q C -1.739 174.347 176.000 0.145 0.000 1.082 79 Q CA -2.083 53.736 55.803 0.026 0.000 0.849 79 Q CB 1.170 29.911 28.738 0.005 0.000 1.377 79 Q HN 0.194 nan 8.270 nan 0.000 0.452 80 P HA -0.228 nan 4.420 nan 0.000 0.216 80 P C 0.962 178.438 177.300 0.294 0.000 1.153 80 P CA 1.630 64.906 63.100 0.294 0.000 0.858 80 P CB 0.268 32.052 31.700 0.141 0.000 0.789 81 E N -0.540 119.763 120.200 0.171 0.000 2.333 81 E HA -0.195 4.155 4.350 0.000 0.000 0.198 81 E C 0.842 177.540 176.600 0.162 0.000 1.007 81 E CA 1.121 57.611 56.400 0.149 0.000 0.845 81 E CB -0.954 28.816 29.700 0.116 0.000 0.766 81 E HN 0.279 nan 8.360 nan 0.000 0.507 82 D N 0.351 120.814 120.400 0.104 0.000 2.317 82 D HA 0.022 4.662 4.640 0.000 0.000 0.211 82 D C -0.083 176.228 176.300 0.018 0.000 0.966 82 D CA 0.324 54.358 54.000 0.056 0.000 0.876 82 D CB -0.192 40.462 40.800 -0.244 0.000 0.927 82 D HN 0.128 nan 8.370 nan 0.000 0.519 83 F N 0.428 120.479 119.950 0.169 0.000 2.456 83 F HA 0.468 4.995 4.527 0.000 0.000 0.358 83 F C 1.502 177.384 175.800 0.137 0.000 1.095 83 F CA 0.328 58.424 58.000 0.159 0.000 1.216 83 F CB 1.402 40.456 39.000 0.090 0.000 1.125 83 F HN -0.067 nan 8.300 nan 0.000 0.549 84 G N 1.053 110.041 108.800 0.313 0.000 2.398 84 G HA2 0.337 4.297 3.960 0.000 0.000 0.251 84 G HA3 0.337 4.297 3.960 0.000 0.000 0.251 84 G C -1.598 173.374 174.900 0.120 0.000 1.277 84 G CA -0.874 44.316 45.100 0.149 0.000 0.927 84 G HN 0.590 nan 8.290 nan 0.000 0.477 85 S N -0.892 114.769 115.700 -0.064 0.000 2.568 85 S HA 0.826 5.296 4.470 0.000 0.000 0.302 85 S C -1.642 172.738 174.600 -0.368 0.000 1.082 85 S CA -0.447 57.713 58.200 -0.067 0.000 1.009 85 S CB 1.726 64.904 63.200 -0.037 0.000 1.069 85 S HN 0.528 nan 8.310 nan 0.000 0.500 86 Y N 0.247 120.518 120.300 -0.049 0.000 2.446 86 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 86 Y C -0.994 174.899 175.900 -0.011 0.000 0.984 86 Y CA -0.846 57.320 58.100 0.111 0.000 1.058 86 Y CB 1.282 39.828 38.460 0.144 0.000 1.220 86 Y HN 0.605 nan 8.280 nan 0.000 0.455 87 Y N 1.032 121.662 120.300 0.550 0.000 2.442 87 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 87 Y C -0.067 176.116 175.900 0.473 0.000 0.976 87 Y CA -1.494 56.900 58.100 0.490 0.000 1.040 87 Y CB 1.432 40.123 38.460 0.385 0.000 1.228 87 Y HN 0.783 nan 8.280 nan 0.000 0.451 88 c N 1.372 120.104 118.600 0.220 0.000 2.382 88 c HA 0.845 5.415 4.570 0.000 0.000 0.363 88 c C -0.467 173.584 174.090 -0.064 0.000 1.213 88 c CA -0.614 55.474 56.329 -0.402 0.000 2.363 88 c CB 1.149 42.997 42.510 -1.103 0.000 2.397 88 c HN 0.927 nan 8.230 nan 0.000 0.573 89 Q N 0.530 120.189 119.800 -0.235 0.000 2.313 89 Q HA 0.230 4.570 4.340 0.000 0.000 0.260 89 Q C -1.168 174.711 176.000 -0.203 0.000 0.972 89 Q CA -0.231 55.392 55.803 -0.300 0.000 0.886 89 Q CB 1.167 29.572 28.738 -0.555 0.000 1.373 89 Q HN 1.062 nan 8.270 nan 0.000 0.416 90 H N 3.563 122.469 119.070 -0.273 0.000 2.929 90 H HA 0.011 4.567 4.556 0.000 0.000 0.317 90 H C -0.147 175.095 175.328 -0.144 0.000 1.031 90 H CA 1.298 57.215 56.048 -0.218 0.000 1.466 90 H CB 0.710 30.366 29.762 -0.178 0.000 1.482 90 H HN 0.896 nan 8.280 nan 0.000 0.561 91 H N 1.992 120.773 119.070 -0.481 0.000 3.241 91 H HA 0.097 4.653 4.556 0.000 0.000 0.260 91 H C 1.224 176.309 175.328 -0.405 0.000 1.084 91 H CA 0.543 56.356 56.048 -0.391 0.000 1.203 91 H CB -0.632 29.034 29.762 -0.160 0.000 1.524 91 H HN 0.516 nan 8.280 nan 0.000 0.521 92 Y N 1.164 121.045 120.300 -0.699 0.000 2.397 92 Y HA 0.526 5.076 4.550 0.000 0.000 0.292 92 Y C 1.273 176.968 175.900 -0.342 0.000 1.115 92 Y CA -0.084 57.710 58.100 -0.509 0.000 1.208 92 Y CB -0.121 37.760 38.460 -0.965 0.000 1.046 92 Y HN 0.531 nan 8.280 nan 0.000 0.552 93 G N -0.017 108.568 108.800 -0.359 0.000 2.537 93 G HA2 0.455 4.415 3.960 0.000 0.000 0.308 93 G HA3 0.455 4.415 3.960 0.000 0.000 0.308 93 G C -0.223 174.648 174.900 -0.049 0.000 1.237 93 G CA -0.006 45.054 45.100 -0.066 0.000 0.968 93 G HN 0.655 nan 8.290 nan 0.000 0.481 94 T N 0.145 114.708 114.554 0.015 0.000 2.884 94 T HA 0.549 4.899 4.350 0.000 0.000 0.298 94 T C -2.375 172.377 174.700 0.086 0.000 0.998 94 T CA -0.949 61.166 62.100 0.026 0.000 1.124 94 T CB 1.116 69.989 68.868 0.009 0.000 0.931 94 T HN 0.289 nan 8.240 nan 0.000 0.531 95 P HA 0.392 nan 4.420 nan 0.000 0.294 95 P C -0.236 177.094 177.300 0.051 0.000 1.294 95 P CA -0.911 62.218 63.100 0.047 0.000 0.827 95 P CB 0.913 32.636 31.700 0.038 0.000 0.992 96 L N 1.861 123.050 121.223 -0.057 0.000 2.544 96 L HA 0.108 4.448 4.340 0.000 0.000 0.240 96 L C 0.666 177.407 176.870 -0.215 0.000 1.421 96 L CA 0.119 54.852 54.840 -0.177 0.000 1.206 96 L CB -2.277 39.650 42.059 -0.219 0.000 1.463 96 L HN 0.525 nan 8.230 nan 0.000 0.437 97 T N 0.529 115.034 114.554 -0.081 0.000 2.870 97 T HA 0.411 4.761 4.350 0.000 0.000 0.300 97 T C 0.037 174.653 174.700 -0.140 0.000 0.989 97 T CA 0.067 62.140 62.100 -0.045 0.000 1.139 97 T CB 0.248 69.133 68.868 0.029 0.000 0.920 97 T HN 0.265 nan 8.240 nan 0.000 0.537 98 F N 1.413 121.372 119.950 0.014 0.000 2.379 98 F HA 0.516 5.043 4.527 0.000 0.000 0.332 98 F C 1.422 177.267 175.800 0.076 0.000 1.096 98 F CA -0.424 57.596 58.000 0.034 0.000 1.105 98 F CB 0.646 39.642 39.000 -0.006 0.000 1.189 98 F HN 0.685 nan 8.300 nan 0.000 0.515 99 G N 0.613 109.599 108.800 0.310 0.000 2.684 99 G HA2 0.338 4.298 3.960 0.000 0.000 0.255 99 G HA3 0.338 4.298 3.960 0.000 0.000 0.255 99 G C 0.710 175.809 174.900 0.331 0.000 1.219 99 G CA -0.039 45.212 45.100 0.251 0.000 0.901 99 G HN 0.884 nan 8.290 nan 0.000 0.548 100 A N -1.002 121.956 122.820 0.231 0.000 2.067 100 A HA 0.527 4.847 4.320 0.000 0.000 0.217 100 A C 1.486 179.193 177.584 0.206 0.000 1.156 100 A CA 1.623 53.788 52.037 0.213 0.000 0.683 100 A CB -0.745 18.335 19.000 0.135 0.000 0.808 100 A HN 2.573 nan 8.150 nan 0.000 0.455 101 G N -2.638 106.203 108.800 0.069 0.000 2.617 101 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 101 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 101 G C -0.580 174.245 174.900 -0.125 0.000 1.214 101 G CA -0.380 44.517 45.100 -0.338 0.000 0.796 101 G HN 0.581 nan 8.290 nan 0.000 0.654 102 T N 1.695 116.181 114.554 -0.114 0.000 2.812 102 T HA 0.553 4.903 4.350 0.000 0.000 0.282 102 T C 0.202 174.934 174.700 0.054 0.000 0.990 102 T CA -0.548 61.569 62.100 0.029 0.000 0.960 102 T CB 1.638 70.572 68.868 0.110 0.000 0.948 102 T HN 0.691 nan 8.240 nan 0.000 0.438 103 K N 3.115 123.557 120.400 0.070 0.000 2.201 103 K HA 0.540 4.860 4.320 0.000 0.000 0.278 103 K C -1.090 175.612 176.600 0.170 0.000 1.027 103 K CA -0.797 55.560 56.287 0.116 0.000 0.909 103 K CB 0.564 33.121 32.500 0.095 0.000 1.062 103 K HN 0.301 nan 8.250 nan 0.000 0.465 104 L N 4.082 125.453 121.223 0.248 0.000 2.319 104 L HA 0.416 4.756 4.340 0.000 0.000 0.281 104 L C -1.166 175.971 176.870 0.445 0.000 1.005 104 L CA 0.126 55.146 54.840 0.300 0.000 0.828 104 L CB 1.332 43.557 42.059 0.275 0.000 1.227 104 L HN 0.744 nan 8.230 nan 0.000 0.415 105 E N 3.546 123.982 120.200 0.393 0.000 2.320 105 E HA 0.504 4.854 4.350 0.000 0.000 0.264 105 E C -1.294 175.315 176.600 0.015 0.000 0.923 105 E CA -1.006 55.547 56.400 0.254 0.000 0.796 105 E CB 2.488 32.316 29.700 0.214 0.000 1.262 105 E HN 0.531 nan 8.360 nan 0.000 0.428 106 L N 1.579 122.574 121.223 -0.380 0.000 2.357 106 L HA 0.377 4.717 4.340 0.000 0.000 0.273 106 L C -0.382 176.334 176.870 -0.258 0.000 1.080 106 L CA -0.303 54.109 54.840 -0.713 0.000 0.803 106 L CB 0.905 42.430 42.059 -0.890 0.000 1.174 106 L HN 0.337 nan 8.230 nan 0.000 0.443 107 K N 2.967 123.232 120.400 -0.226 0.000 2.123 107 K HA 0.605 4.925 4.320 0.000 0.000 0.259 107 K C -0.862 175.530 176.600 -0.347 0.000 0.960 107 K CA -0.597 55.584 56.287 -0.176 0.000 0.872 107 K CB 1.899 34.379 32.500 -0.034 0.000 1.079 107 K HN 0.548 nan 8.250 nan 0.000 0.440 108 R N -0.354 119.802 120.500 -0.573 0.000 2.844 108 R HA 0.665 5.005 4.340 0.000 0.000 0.264 108 R C -1.467 174.620 176.300 -0.355 0.000 1.077 108 R CA -1.131 54.696 56.100 -0.456 0.000 0.953 108 R CB 0.668 30.662 30.300 -0.510 0.000 1.272 108 R HN 0.511 nan 8.270 nan 0.000 0.447 109 A N 0.906 123.629 122.820 -0.161 0.000 2.340 109 A HA 0.311 4.631 4.320 0.000 0.000 0.268 109 A C -0.674 176.992 177.584 0.137 0.000 1.100 109 A CA -0.476 51.564 52.037 0.004 0.000 0.803 109 A CB 0.006 19.016 19.000 0.017 0.000 1.043 109 A HN 0.660 nan 8.150 nan 0.000 0.488 110 D N 0.593 121.155 120.400 0.271 0.000 2.629 110 D HA 0.322 4.962 4.640 0.000 0.000 0.228 110 D C 0.132 176.604 176.300 0.287 0.000 1.127 110 D CA 1.831 56.039 54.000 0.348 0.000 0.855 110 D CB 0.401 41.339 40.800 0.230 0.000 1.180 110 D HN 0.766 nan 8.370 nan 0.000 0.484 111 A N 1.298 124.343 122.820 0.376 0.000 2.402 111 A HA 0.651 4.971 4.320 0.000 0.000 0.291 111 A C -0.222 177.516 177.584 0.257 0.000 1.051 111 A CA -0.633 51.567 52.037 0.271 0.000 0.716 111 A CB 1.375 20.522 19.000 0.245 0.000 1.223 111 A HN 0.577 nan 8.150 nan 0.000 0.425 112 A N 4.130 127.051 122.820 0.167 0.000 2.445 112 A HA 0.632 4.952 4.320 0.000 0.000 0.242 112 A C -2.131 175.472 177.584 0.032 0.000 1.075 112 A CA -0.860 51.220 52.037 0.071 0.000 0.777 112 A CB -0.407 18.637 19.000 0.073 0.000 1.013 112 A HN 0.592 nan 8.150 nan 0.000 0.493 113 P HA 0.228 nan 4.420 nan 0.000 0.278 113 P C -0.565 176.743 177.300 0.014 0.000 1.238 113 P CA -0.109 62.988 63.100 -0.005 0.000 0.794 113 P CB 0.776 32.345 31.700 -0.218 0.000 0.955 114 T N 1.892 116.485 114.554 0.065 0.000 2.747 114 T HA 0.246 4.596 4.350 0.000 0.000 0.301 114 T C 0.257 174.997 174.700 0.065 0.000 0.952 114 T CA -0.222 61.912 62.100 0.057 0.000 0.983 114 T CB -0.044 68.868 68.868 0.073 0.000 0.930 114 T HN 0.087 nan 8.240 nan 0.000 0.494 115 V N 3.929 123.856 119.914 0.022 0.000 2.407 115 V HA 0.456 4.576 4.120 0.000 0.000 0.278 115 V C 0.255 176.360 176.094 0.018 0.000 1.037 115 V CA -0.383 61.923 62.300 0.009 0.000 0.900 115 V CB 1.596 33.378 31.823 -0.067 0.000 0.983 115 V HN 0.878 nan 8.190 nan 0.000 0.459 116 S N 5.041 120.783 115.700 0.070 0.000 2.521 116 S HA 0.649 5.119 4.470 0.000 0.000 0.295 116 S C -0.607 173.862 174.600 -0.218 0.000 1.098 116 S CA -0.397 57.761 58.200 -0.070 0.000 0.999 116 S CB 1.790 65.015 63.200 0.042 0.000 1.034 116 S HN 0.645 nan 8.310 nan 0.000 0.483 117 I N 3.090 123.423 120.570 -0.396 0.000 2.412 117 I HA 0.596 4.766 4.170 0.000 0.000 0.296 117 I C -1.761 174.005 176.117 -0.585 0.000 0.987 117 I CA -0.936 60.220 61.300 -0.240 0.000 1.180 117 I CB 0.713 38.747 38.000 0.057 0.000 1.340 117 I HN 0.524 nan 8.210 nan 0.000 0.455 118 F N 7.344 127.315 119.950 0.035 0.000 2.529 118 F HA 0.540 5.067 4.527 0.000 0.000 0.320 118 F C -2.281 173.421 175.800 -0.164 0.000 1.118 118 F CA -2.336 55.599 58.000 -0.107 0.000 0.915 118 F CB 1.287 40.218 39.000 -0.114 0.000 1.161 118 F HN 0.265 nan 8.300 nan 0.000 0.445 119 P HA 0.232 nan 4.420 nan 0.000 0.274 119 P C -2.591 174.589 177.300 -0.199 0.000 1.237 119 P CA -1.391 61.426 63.100 -0.472 0.000 0.793 119 P CB 0.064 31.268 31.700 -0.826 0.000 0.977 120 P HA -0.023 nan 4.420 nan 0.000 0.264 120 P C 0.013 177.198 177.300 -0.192 0.000 1.183 120 P CA 0.385 63.295 63.100 -0.316 0.000 0.763 120 P CB 0.041 31.354 31.700 -0.646 0.000 0.807 121 S N 1.252 116.866 115.700 -0.143 0.000 2.565 121 S HA 0.099 4.569 4.470 0.000 0.000 0.276 121 S C 1.473 176.026 174.600 -0.078 0.000 1.326 121 S CA 0.177 58.322 58.200 -0.092 0.000 1.045 121 S CB 0.475 63.629 63.200 -0.076 0.000 0.918 121 S HN 0.463 nan 8.310 nan 0.000 0.505 122 S N 2.527 118.198 115.700 -0.048 0.000 2.383 122 S HA -0.219 4.251 4.470 0.000 0.000 0.229 122 S C 1.365 175.947 174.600 -0.030 0.000 1.030 122 S CA 1.400 59.584 58.200 -0.028 0.000 1.002 122 S CB -0.818 62.375 63.200 -0.012 0.000 0.829 122 S HN 0.850 nan 8.310 nan 0.000 0.467 123 E N 1.388 121.567 120.200 -0.034 0.000 2.051 123 E HA -0.170 4.180 4.350 0.000 0.000 0.192 123 E C 2.327 178.904 176.600 -0.039 0.000 0.991 123 E CA 1.425 57.806 56.400 -0.032 0.000 0.799 123 E CB -0.337 29.344 29.700 -0.031 0.000 0.748 123 E HN 0.733 nan 8.360 nan 0.000 0.449 124 Q N 0.427 120.194 119.800 -0.056 0.000 2.096 124 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 124 Q C 2.163 178.124 176.000 -0.064 0.000 0.982 124 Q CA 1.193 56.956 55.803 -0.067 0.000 0.850 124 Q CB -0.111 28.570 28.738 -0.096 0.000 0.901 124 Q HN 0.296 nan 8.270 nan 0.000 0.422 125 L N 0.360 121.544 121.223 -0.065 0.000 2.043 125 L HA -0.235 4.105 4.340 0.000 0.000 0.212 125 L C 2.749 179.609 176.870 -0.017 0.000 1.075 125 L CA 1.883 56.700 54.840 -0.039 0.000 0.752 125 L CB -1.017 41.033 42.059 -0.014 0.000 0.891 125 L HN 0.460 nan 8.230 nan 0.000 0.432 126 T N -3.831 110.714 114.554 -0.016 0.000 2.929 126 T HA -0.161 4.189 4.350 0.000 0.000 0.271 126 T C 1.858 176.551 174.700 -0.012 0.000 1.085 126 T CA 1.146 63.240 62.100 -0.010 0.000 1.125 126 T CB -0.462 68.400 68.868 -0.009 0.000 0.874 126 T HN 0.422 nan 8.240 nan 0.000 0.494 127 S N 0.461 116.149 115.700 -0.020 0.000 2.607 127 S HA 0.385 4.855 4.470 0.000 0.000 0.224 127 S C 1.929 176.518 174.600 -0.019 0.000 0.969 127 S CA 0.602 58.790 58.200 -0.020 0.000 0.927 127 S CB -0.879 62.304 63.200 -0.027 0.000 0.772 127 S HN 1.272 nan 8.310 nan 0.000 0.533 128 G N -0.460 108.330 108.800 -0.016 0.000 2.217 128 G HA2 -0.088 3.872 3.960 0.000 0.000 0.246 128 G HA3 -0.088 3.872 3.960 0.000 0.000 0.246 128 G C 0.376 175.266 174.900 -0.017 0.000 0.990 128 G CA -0.141 44.953 45.100 -0.010 0.000 0.627 128 G HN 1.177 nan 8.290 nan 0.000 0.522 129 G N -0.717 108.061 108.800 -0.037 0.000 2.489 129 G HA2 0.875 4.835 3.960 0.000 0.000 0.327 129 G HA3 0.875 4.835 3.960 0.000 0.000 0.327 129 G C -0.448 174.388 174.900 -0.107 0.000 1.189 129 G CA -0.025 45.040 45.100 -0.058 0.000 0.962 129 G HN 1.649 nan 8.290 nan 0.000 0.486 130 A N 0.260 122.988 122.820 -0.153 0.000 2.476 130 A HA 0.690 5.010 4.320 0.000 0.000 0.280 130 A C -0.420 176.988 177.584 -0.293 0.000 1.081 130 A CA -0.440 51.418 52.037 -0.298 0.000 0.753 130 A CB 1.378 20.099 19.000 -0.465 0.000 1.248 130 A HN 0.682 nan 8.150 nan 0.000 0.424 131 S N 1.266 116.804 115.700 -0.271 0.000 2.433 131 S HA 0.501 4.971 4.470 0.000 0.000 0.310 131 S C -0.074 174.378 174.600 -0.246 0.000 1.097 131 S CA -0.436 57.621 58.200 -0.239 0.000 1.103 131 S CB 1.184 64.283 63.200 -0.168 0.000 0.992 131 S HN 0.666 nan 8.310 nan 0.000 0.469 132 V N 4.575 124.324 119.914 -0.274 0.000 2.385 132 V HA 0.392 4.512 4.120 0.000 0.000 0.269 132 V C 0.064 176.128 176.094 -0.051 0.000 1.043 132 V CA -0.572 61.647 62.300 -0.136 0.000 0.906 132 V CB 0.849 32.584 31.823 -0.147 0.000 0.995 132 V HN 0.601 nan 8.190 nan 0.000 0.467 133 V N 4.100 124.073 119.914 0.097 0.000 2.581 133 V HA 0.555 4.675 4.120 0.000 0.000 0.303 133 V C -0.179 176.022 176.094 0.179 0.000 1.041 133 V CA -0.461 61.872 62.300 0.054 0.000 0.907 133 V CB 1.917 33.614 31.823 -0.209 0.000 0.994 133 V HN 1.027 nan 8.190 nan 0.000 0.442 134 c N 5.689 124.327 118.600 0.064 0.000 2.516 134 c HA 0.697 5.267 4.570 0.000 0.000 0.338 134 c C -1.124 172.908 174.090 -0.095 0.000 1.132 134 c CA -0.701 55.633 56.329 0.008 0.000 1.310 134 c CB 0.023 42.534 42.510 0.002 0.000 1.898 134 c HN 0.656 nan 8.230 nan 0.000 0.452 135 F N 5.856 125.926 119.950 0.200 0.000 2.408 135 F HA 0.672 5.199 4.527 0.000 0.000 0.344 135 F C 0.009 175.839 175.800 0.050 0.000 1.112 135 F CA -0.907 57.172 58.000 0.132 0.000 1.096 135 F CB 1.326 40.443 39.000 0.195 0.000 1.129 135 F HN 0.305 nan 8.300 nan 0.000 0.486 136 L N 4.115 125.468 121.223 0.216 0.000 2.337 136 L HA 0.365 4.705 4.340 0.000 0.000 0.269 136 L C -0.414 176.617 176.870 0.268 0.000 1.018 136 L CA -0.258 54.626 54.840 0.073 0.000 0.876 136 L CB 0.567 42.504 42.059 -0.204 0.000 1.236 136 L HN 0.513 nan 8.230 nan 0.000 0.436 137 N N 2.208 121.061 118.700 0.255 0.000 2.456 137 N HA 0.377 5.117 4.740 0.000 0.000 0.296 137 N C -0.577 175.104 175.510 0.284 0.000 1.102 137 N CA -0.905 52.298 53.050 0.255 0.000 0.924 137 N CB 0.703 39.268 38.487 0.129 0.000 1.186 137 N HN 0.511 nan 8.380 nan 0.000 0.492 138 N N 0.763 119.580 118.700 0.195 0.000 2.608 138 N HA -0.210 4.530 4.740 0.000 0.000 0.273 138 N C -1.559 174.071 175.510 0.200 0.000 1.133 138 N CA 0.708 53.822 53.050 0.107 0.000 0.726 138 N CB -1.282 37.245 38.487 0.067 0.000 0.890 138 N HN 0.395 nan 8.380 nan 0.000 0.548 139 F N -1.708 118.317 119.950 0.126 0.000 2.631 139 F HA 0.872 5.399 4.527 0.000 0.000 0.328 139 F C -0.624 175.366 175.800 0.316 0.000 1.067 139 F CA -1.498 56.562 58.000 0.099 0.000 0.969 139 F CB 1.441 40.355 39.000 -0.144 0.000 1.332 139 F HN 0.031 nan 8.300 nan 0.000 0.490 140 Y N 1.732 122.265 120.300 0.389 0.000 2.424 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 140 Y C -2.988 173.179 175.900 0.445 0.000 1.174 140 Y CA -1.945 56.359 58.100 0.339 0.000 1.060 140 Y CB 2.355 40.936 38.460 0.201 0.000 1.314 140 Y HN 0.527 nan 8.280 nan 0.000 0.439 141 P HA 0.177 nan 4.420 nan 0.000 0.289 141 P C 0.021 177.228 177.300 -0.155 0.000 1.299 141 P CA -0.166 62.505 63.100 -0.715 0.000 0.766 141 P CB 1.409 32.718 31.700 -0.651 0.000 1.226 142 K N -0.614 119.455 120.400 -0.552 0.000 2.103 142 K HA -0.135 4.185 4.320 0.000 0.000 0.207 142 K C -0.167 176.471 176.600 0.064 0.000 1.048 142 K CA 1.338 57.350 56.287 -0.459 0.000 0.930 142 K CB -0.716 31.234 32.500 -0.917 0.000 0.716 142 K HN 0.517 nan 8.250 nan 0.000 0.444 143 D N 0.497 120.872 120.400 -0.042 0.000 2.487 143 D HA 0.146 4.786 4.640 0.000 0.000 0.243 143 D C -0.314 176.126 176.300 0.232 0.000 1.154 143 D CA 0.710 54.728 54.000 0.030 0.000 0.876 143 D CB 0.745 41.503 40.800 -0.070 0.000 1.161 143 D HN 0.137 nan 8.370 nan 0.000 0.478 144 I N 1.531 122.267 120.570 0.277 0.000 2.828 144 I HA 0.233 4.403 4.170 0.000 0.000 0.295 144 I C -1.775 174.467 176.117 0.209 0.000 1.459 144 I CA -0.770 60.673 61.300 0.238 0.000 1.015 144 I CB 1.761 39.810 38.000 0.083 0.000 1.345 144 I HN 0.234 nan 8.210 nan 0.000 0.449 145 N N 4.486 123.244 118.700 0.097 0.000 2.314 145 N HA 0.552 5.292 4.740 0.000 0.000 0.304 145 N C -1.589 173.915 175.510 -0.011 0.000 1.073 145 N CA -0.308 52.787 53.050 0.075 0.000 0.822 145 N CB 2.991 41.509 38.487 0.052 0.000 1.280 145 N HN 0.306 nan 8.380 nan 0.000 0.489 146 V N 1.806 121.709 119.914 -0.018 0.000 2.604 146 V HA 0.446 4.566 4.120 0.000 0.000 0.305 146 V C -0.709 175.331 176.094 -0.089 0.000 1.043 146 V CA -0.619 61.608 62.300 -0.122 0.000 0.888 146 V CB 1.747 33.468 31.823 -0.169 0.000 0.995 146 V HN 0.574 nan 8.190 nan 0.000 0.429 147 K N 5.247 125.543 120.400 -0.174 0.000 2.345 147 K HA 0.466 4.786 4.320 0.000 0.000 0.255 147 K C -1.759 174.726 176.600 -0.192 0.000 0.934 147 K CA -0.596 55.636 56.287 -0.091 0.000 0.801 147 K CB 1.435 33.897 32.500 -0.062 0.000 1.137 147 K HN 0.695 nan 8.250 nan 0.000 0.424 148 W N 3.004 124.292 121.300 -0.019 0.000 2.496 148 W HA 0.420 5.080 4.660 0.000 0.000 0.327 148 W C -0.334 176.158 176.519 -0.045 0.000 1.086 148 W CA -0.406 56.928 57.345 -0.019 0.000 1.222 148 W CB 1.588 31.051 29.460 0.005 0.000 1.304 148 W HN 0.309 nan 8.180 nan 0.000 0.547 149 K N 3.624 124.140 120.400 0.194 0.000 2.535 149 K HA 0.495 4.815 4.320 0.000 0.000 0.250 149 K C -1.203 175.355 176.600 -0.069 0.000 0.948 149 K CA -0.569 55.735 56.287 0.028 0.000 0.796 149 K CB 1.737 34.208 32.500 -0.048 0.000 1.216 149 K HN 0.338 nan 8.250 nan 0.000 0.432 150 I N 3.023 123.475 120.570 -0.197 0.000 2.362 150 I HA 0.160 4.330 4.170 0.000 0.000 0.289 150 I C -0.231 175.623 176.117 -0.438 0.000 0.994 150 I CA -0.497 60.513 61.300 -0.485 0.000 1.158 150 I CB 1.625 39.309 38.000 -0.527 0.000 1.315 150 I HN 0.703 nan 8.210 nan 0.000 0.451 151 D N 5.177 125.321 120.400 -0.426 0.000 2.931 151 D HA -0.227 4.413 4.640 0.000 0.000 0.228 151 D C 1.124 177.314 176.300 -0.183 0.000 1.180 151 D CA 1.823 55.667 54.000 -0.261 0.000 0.784 151 D CB -0.768 39.905 40.800 -0.211 0.000 1.093 151 D HN 1.173 nan 8.370 nan 0.000 0.421 152 G N -1.638 107.056 108.800 -0.177 0.000 2.144 152 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 152 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 152 G C 0.126 174.966 174.900 -0.099 0.000 0.988 152 G CA 0.268 45.296 45.100 -0.119 0.000 0.659 152 G HN 0.535 nan 8.290 nan 0.000 0.522 153 S N 0.419 116.048 115.700 -0.118 0.000 2.478 153 S HA 0.556 5.026 4.470 0.000 0.000 0.312 153 S C 0.018 174.579 174.600 -0.065 0.000 1.094 153 S CA -0.710 57.437 58.200 -0.088 0.000 1.081 153 S CB 2.367 65.507 63.200 -0.101 0.000 1.007 153 S HN 0.429 nan 8.310 nan 0.000 0.475 154 E N 1.323 121.504 120.200 -0.030 0.000 2.459 154 E HA 0.042 4.392 4.350 0.000 0.000 0.264 154 E C -0.065 176.548 176.600 0.021 0.000 1.055 154 E CA 0.337 56.742 56.400 0.008 0.000 0.957 154 E CB 0.416 30.123 29.700 0.012 0.000 0.952 154 E HN 0.424 nan 8.360 nan 0.000 0.448 155 R N 2.015 122.560 120.500 0.075 0.000 2.515 155 R HA 0.110 4.450 4.340 0.000 0.000 0.291 155 R C -0.153 176.203 176.300 0.094 0.000 1.046 155 R CA -0.123 56.017 56.100 0.067 0.000 0.914 155 R CB 0.897 31.227 30.300 0.050 0.000 1.191 155 R HN 0.532 nan 8.270 nan 0.000 0.435 156 Q N 1.518 121.353 119.800 0.059 0.000 2.394 156 Q HA 0.188 4.529 4.340 0.000 0.000 0.218 156 Q C -0.037 175.984 176.000 0.035 0.000 0.907 156 Q CA 0.021 55.862 55.803 0.063 0.000 0.919 156 Q CB 0.381 29.151 28.738 0.054 0.000 1.051 156 Q HN 0.541 nan 8.270 nan 0.000 0.538 157 N N 0.417 119.128 118.700 0.018 0.000 2.497 157 N HA 0.055 4.795 4.740 0.000 0.000 0.268 157 N C 0.270 175.765 175.510 -0.024 0.000 1.171 157 N CA 1.005 54.057 53.050 0.004 0.000 0.948 157 N CB 0.681 39.172 38.487 0.007 0.000 1.069 157 N HN 0.426 nan 8.380 nan 0.000 0.460 158 G N 1.978 110.760 108.800 -0.029 0.000 2.132 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.228 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.228 158 G C -0.288 174.549 174.900 -0.105 0.000 1.000 158 G CA -0.101 44.962 45.100 -0.061 0.000 0.693 158 G HN 0.485 nan 8.290 nan 0.000 0.515 159 V N 1.381 121.256 119.914 -0.066 0.000 2.333 159 V HA 0.615 4.735 4.120 0.000 0.000 0.274 159 V C 0.656 176.752 176.094 0.003 0.000 1.028 159 V CA -0.591 61.670 62.300 -0.065 0.000 0.851 159 V CB 1.478 33.314 31.823 0.022 0.000 1.000 159 V HN 0.313 nan 8.190 nan 0.000 0.456 160 L N 5.305 126.522 121.223 -0.009 0.000 2.307 160 L HA 0.570 4.910 4.340 0.000 0.000 0.284 160 L C -0.140 176.757 176.870 0.046 0.000 1.023 160 L CA -0.254 54.603 54.840 0.030 0.000 0.810 160 L CB 1.610 43.678 42.059 0.015 0.000 1.231 160 L HN 0.659 nan 8.230 nan 0.000 0.423 161 N N 1.150 119.892 118.700 0.069 0.000 2.269 161 N HA 0.548 5.288 4.740 0.000 0.000 0.304 161 N C -1.329 174.213 175.510 0.054 0.000 1.072 161 N CA -0.497 52.553 53.050 0.001 0.000 0.802 161 N CB 2.276 40.725 38.487 -0.063 0.000 1.348 161 N HN 0.369 nan 8.380 nan 0.000 0.484 162 S N 1.158 116.831 115.700 -0.045 0.000 2.619 162 S HA 0.421 4.891 4.470 0.000 0.000 0.280 162 S C -1.741 172.900 174.600 0.069 0.000 1.150 162 S CA -0.641 57.628 58.200 0.115 0.000 0.978 162 S CB 0.692 63.961 63.200 0.114 0.000 1.041 162 S HN 0.464 nan 8.310 nan 0.000 0.485 163 W N 3.886 125.283 121.300 0.161 0.000 2.520 163 W HA 0.303 4.963 4.660 0.000 0.000 0.323 163 W C 0.771 177.382 176.519 0.154 0.000 1.062 163 W CA -0.657 56.802 57.345 0.190 0.000 1.215 163 W CB 1.736 31.311 29.460 0.193 0.000 1.340 163 W HN 0.773 nan 8.180 nan 0.000 0.516 164 T N -0.531 114.223 114.554 0.333 0.000 2.813 164 T HA 0.063 4.413 4.350 0.000 0.000 0.297 164 T C 0.302 175.136 174.700 0.222 0.000 1.036 164 T CA -0.553 61.670 62.100 0.204 0.000 1.044 164 T CB 1.256 70.180 68.868 0.093 0.000 0.993 164 T HN 0.241 nan 8.240 nan 0.000 0.535 165 D N 0.685 121.153 120.400 0.113 0.000 2.363 165 D HA 0.044 4.684 4.640 0.000 0.000 0.240 165 D C 0.550 176.752 176.300 -0.163 0.000 1.236 165 D CA -0.064 53.970 54.000 0.057 0.000 0.927 165 D CB 0.425 41.245 40.800 0.034 0.000 1.150 165 D HN 0.700 nan 8.370 nan 0.000 0.458 166 Q N 0.768 120.365 119.800 -0.338 0.000 2.304 166 Q HA -0.102 4.238 4.340 0.000 0.000 0.315 166 Q C -0.669 175.116 176.000 -0.357 0.000 1.075 166 Q CA 0.362 55.763 55.803 -0.670 0.000 0.988 166 Q CB 0.400 28.870 28.738 -0.446 0.000 1.146 166 Q HN 0.269 nan 8.270 nan 0.000 0.383 167 D N 0.930 121.109 120.400 -0.369 0.000 2.390 167 D HA -0.004 4.636 4.640 0.000 0.000 0.249 167 D C 0.638 176.838 176.300 -0.165 0.000 1.144 167 D CA 0.398 54.274 54.000 -0.207 0.000 0.880 167 D CB 0.849 41.541 40.800 -0.180 0.000 1.182 167 D HN 0.582 nan 8.370 nan 0.000 0.451 168 S N 2.727 118.364 115.700 -0.105 0.000 2.527 168 S HA -0.034 4.436 4.470 0.000 0.000 0.222 168 S C 1.242 175.802 174.600 -0.066 0.000 0.985 168 S CA 0.373 58.529 58.200 -0.072 0.000 0.921 168 S CB 0.106 63.287 63.200 -0.032 0.000 0.772 168 S HN 0.456 nan 8.310 nan 0.000 0.529 169 K N 1.274 121.631 120.400 -0.072 0.000 2.190 169 K HA 0.074 4.394 4.320 0.000 0.000 0.202 169 K C 1.053 177.608 176.600 -0.075 0.000 1.045 169 K CA 1.164 57.416 56.287 -0.060 0.000 0.976 169 K CB -0.004 32.469 32.500 -0.046 0.000 0.849 169 K HN 0.502 nan 8.250 nan 0.000 0.468 170 D N -1.317 119.028 120.400 -0.091 0.000 2.469 170 D HA 0.099 4.739 4.640 0.000 0.000 0.213 170 D C 0.035 176.251 176.300 -0.141 0.000 1.135 170 D CA -0.022 53.919 54.000 -0.098 0.000 0.834 170 D CB 0.740 41.500 40.800 -0.067 0.000 1.009 170 D HN -0.089 nan 8.370 nan 0.000 0.507 171 S N -1.084 114.510 115.700 -0.176 0.000 3.018 171 S HA -0.183 4.288 4.470 0.000 0.000 0.274 171 S C 0.687 175.167 174.600 -0.199 0.000 1.300 171 S CA 1.103 59.163 58.200 -0.233 0.000 1.179 171 S CB -2.462 60.571 63.200 -0.278 0.000 1.427 171 S HN 0.849 nan 8.310 nan 0.000 0.668 172 T N -1.053 113.409 114.554 -0.152 0.000 2.810 172 T HA 0.710 5.060 4.350 0.000 0.000 0.277 172 T C -0.100 174.423 174.700 -0.296 0.000 0.973 172 T CA -0.424 61.644 62.100 -0.055 0.000 0.949 172 T CB 0.776 69.640 68.868 -0.006 0.000 1.075 172 T HN 0.238 nan 8.240 nan 0.000 0.537 173 Y N -1.193 118.884 120.300 -0.372 0.000 2.598 173 Y HA 0.625 5.175 4.550 0.000 0.000 0.340 173 Y C 0.268 175.777 175.900 -0.651 0.000 1.038 173 Y CA -1.010 56.814 58.100 -0.461 0.000 1.100 173 Y CB 2.681 40.829 38.460 -0.521 0.000 1.281 173 Y HN 0.711 nan 8.280 nan 0.000 0.488 174 S N 2.208 117.882 115.700 -0.043 0.000 2.547 174 S HA 0.558 5.028 4.470 0.000 0.000 0.281 174 S C -1.224 173.563 174.600 0.312 0.000 1.118 174 S CA -0.812 57.517 58.200 0.215 0.000 0.947 174 S CB 1.597 64.862 63.200 0.109 0.000 1.053 174 S HN 0.547 nan 8.310 nan 0.000 0.482 175 M N 2.201 122.020 119.600 0.364 0.000 2.602 175 M HA 0.558 5.038 4.480 0.000 0.000 0.312 175 M C -0.952 175.361 176.300 0.022 0.000 1.181 175 M CA -0.457 54.775 55.300 -0.113 0.000 0.910 175 M CB 2.115 34.347 32.600 -0.614 0.000 1.723 175 M HN 0.657 nan 8.290 nan 0.000 0.459 176 S N 1.378 117.064 115.700 -0.024 0.000 2.482 176 S HA 0.584 5.054 4.470 0.000 0.000 0.303 176 S C -1.202 173.393 174.600 -0.008 0.000 1.091 176 S CA -0.419 57.863 58.200 0.137 0.000 1.057 176 S CB 1.493 64.855 63.200 0.270 0.000 1.031 176 S HN 0.682 nan 8.310 nan 0.000 0.485 177 S N 3.035 118.760 115.700 0.043 0.000 2.605 177 S HA 0.644 5.114 4.470 0.000 0.000 0.308 177 S C -1.033 173.699 174.600 0.219 0.000 1.113 177 S CA -0.422 57.864 58.200 0.143 0.000 1.049 177 S CB 1.028 64.370 63.200 0.237 0.000 1.001 177 S HN 0.721 nan 8.310 nan 0.000 0.480 178 T N 5.232 119.834 114.554 0.079 0.000 2.786 178 T HA 0.437 4.787 4.350 0.000 0.000 0.283 178 T C -0.860 173.660 174.700 -0.300 0.000 0.992 178 T CA -0.408 61.642 62.100 -0.082 0.000 0.954 178 T CB 1.001 69.822 68.868 -0.078 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 4.217 125.039 121.223 -0.669 0.000 2.262 179 L HA 0.534 4.874 4.340 0.000 0.000 0.288 179 L C -0.189 176.425 176.870 -0.427 0.000 1.035 179 L CA 0.142 54.528 54.840 -0.758 0.000 0.820 179 L CB 0.785 42.019 42.059 -1.376 0.000 1.204 179 L HN 0.535 nan 8.230 nan 0.000 0.424 180 T N 6.667 121.064 114.554 -0.261 0.000 2.767 180 T HA 0.673 5.023 4.350 0.000 0.000 0.284 180 T C -0.132 174.501 174.700 -0.113 0.000 0.973 180 T CA -0.224 61.773 62.100 -0.171 0.000 0.996 180 T CB 0.669 69.466 68.868 -0.119 0.000 0.927 180 T HN 0.488 nan 8.240 nan 0.000 0.456 181 L N 1.688 122.857 121.223 -0.090 0.000 2.250 181 L HA 0.661 5.001 4.340 0.000 0.000 0.252 181 L C 0.761 177.622 176.870 -0.015 0.000 1.054 181 L CA -1.390 53.442 54.840 -0.013 0.000 0.856 181 L CB 1.946 44.050 42.059 0.075 0.000 1.443 181 L HN 0.600 nan 8.230 nan 0.000 0.427 182 T N -3.508 111.064 114.554 0.029 0.000 2.847 182 T HA 0.185 4.535 4.350 0.000 0.000 0.279 182 T C 0.703 175.445 174.700 0.069 0.000 0.984 182 T CA -0.622 61.494 62.100 0.027 0.000 0.988 182 T CB 1.567 70.453 68.868 0.029 0.000 1.040 182 T HN 0.670 nan 8.240 nan 0.000 0.528 183 K N 0.115 120.549 120.400 0.057 0.000 2.147 183 K HA -0.153 4.167 4.320 0.000 0.000 0.205 183 K C 1.213 177.895 176.600 0.137 0.000 1.049 183 K CA 1.421 57.773 56.287 0.109 0.000 0.936 183 K CB -0.193 32.344 32.500 0.061 0.000 0.722 183 K HN 0.588 nan 8.250 nan 0.000 0.446 184 D N 0.957 121.403 120.400 0.076 0.000 2.083 184 D HA -0.160 4.480 4.640 0.000 0.000 0.199 184 D C 1.760 178.081 176.300 0.036 0.000 0.980 184 D CA 0.970 54.995 54.000 0.041 0.000 0.851 184 D CB -0.340 40.472 40.800 0.020 0.000 0.997 184 D HN 0.229 nan 8.370 nan 0.000 0.449 185 E N -0.268 119.967 120.200 0.058 0.000 2.113 185 E HA -0.266 4.084 4.350 0.000 0.000 0.210 185 E C 2.161 178.846 176.600 0.141 0.000 1.040 185 E CA 1.361 57.810 56.400 0.081 0.000 0.847 185 E CB -0.350 29.433 29.700 0.138 0.000 0.755 185 E HN 0.335 nan 8.360 nan 0.000 0.459 186 Y N 1.743 122.101 120.300 0.097 0.000 2.070 186 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 186 Y C 2.139 178.117 175.900 0.130 0.000 1.148 186 Y CA 1.864 60.054 58.100 0.150 0.000 1.125 186 Y CB -0.194 38.271 38.460 0.008 0.000 0.975 186 Y HN -0.027 nan 8.280 nan 0.000 0.492 187 E N 0.297 120.454 120.200 -0.073 0.000 2.331 187 E HA -0.215 4.135 4.350 0.000 0.000 0.199 187 E C 1.996 178.484 176.600 -0.187 0.000 1.008 187 E CA 0.831 57.135 56.400 -0.161 0.000 0.843 187 E CB -0.261 29.428 29.700 -0.018 0.000 0.761 187 E HN 0.497 nan 8.360 nan 0.000 0.507 188 R N 0.021 120.371 120.500 -0.250 0.000 2.310 188 R HA -0.006 4.334 4.340 0.000 0.000 0.202 188 R C 0.190 176.128 176.300 -0.603 0.000 0.933 188 R CA 0.301 56.157 56.100 -0.407 0.000 1.054 188 R CB 0.278 30.281 30.300 -0.495 0.000 0.985 188 R HN 0.121 nan 8.270 nan 0.000 0.489 189 H N -2.594 116.438 119.070 -0.063 0.000 2.908 189 H HA 0.198 4.754 4.556 0.000 0.000 0.350 189 H C -0.249 175.027 175.328 -0.086 0.000 1.217 189 H CA -0.760 55.228 56.048 -0.098 0.000 1.168 189 H CB 1.611 31.274 29.762 -0.164 0.000 1.891 189 H HN -0.130 nan 8.280 nan 0.000 0.566 190 N N -0.635 118.064 118.700 -0.001 0.000 2.782 190 N HA -0.059 4.681 4.740 0.000 0.000 0.244 190 N C -0.030 175.441 175.510 -0.066 0.000 1.029 190 N CA 0.306 53.360 53.050 0.006 0.000 0.999 190 N CB 0.562 39.045 38.487 -0.007 0.000 1.634 190 N HN 0.354 nan 8.380 nan 0.000 0.478 191 S N -0.005 115.549 115.700 -0.244 0.000 2.481 191 S HA 0.250 4.720 4.470 0.000 0.000 0.276 191 S C -1.349 172.877 174.600 -0.624 0.000 1.247 191 S CA -0.300 57.718 58.200 -0.303 0.000 1.053 191 S CB -0.335 62.732 63.200 -0.221 0.000 0.925 191 S HN 0.237 nan 8.310 nan 0.000 0.491 192 Y N 2.858 122.940 120.300 -0.364 0.000 2.326 192 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 192 Y C 0.464 176.209 175.900 -0.259 0.000 0.962 192 Y CA -0.648 57.264 58.100 -0.313 0.000 1.167 192 Y CB 2.301 40.457 38.460 -0.507 0.000 1.148 192 Y HN 0.524 nan 8.280 nan 0.000 0.463 193 T N 3.072 117.631 114.554 0.008 0.000 2.841 193 T HA 0.305 4.655 4.350 0.000 0.000 0.285 193 T C -1.316 173.231 174.700 -0.254 0.000 0.991 193 T CA -0.492 61.545 62.100 -0.105 0.000 0.966 193 T CB 0.884 69.683 68.868 -0.116 0.000 0.962 193 T HN 0.717 nan 8.240 nan 0.000 0.438 194 c N 4.484 122.837 118.600 -0.412 0.000 2.298 194 c HA 0.590 5.160 4.570 0.000 0.000 0.323 194 c C -0.260 173.577 174.090 -0.423 0.000 1.284 194 c CA -0.450 55.441 56.329 -0.729 0.000 1.577 194 c CB -0.489 41.565 42.510 -0.761 0.000 2.249 194 c HN 0.903 nan 8.230 nan 0.000 0.497 195 E N 3.605 123.567 120.200 -0.396 0.000 2.176 195 E HA 0.591 4.941 4.350 0.000 0.000 0.267 195 E C -0.784 175.682 176.600 -0.222 0.000 0.893 195 E CA -0.253 56.004 56.400 -0.238 0.000 0.761 195 E CB 1.917 31.514 29.700 -0.172 0.000 1.133 195 E HN 0.815 nan 8.360 nan 0.000 0.409 196 A N 2.913 125.628 122.820 -0.175 0.000 2.273 196 A HA 0.455 4.775 4.320 0.000 0.000 0.315 196 A C -0.307 177.224 177.584 -0.088 0.000 1.256 196 A CA -0.524 51.420 52.037 -0.156 0.000 0.851 196 A CB 1.099 19.982 19.000 -0.196 0.000 1.172 196 A HN 0.452 nan 8.150 nan 0.000 0.508 197 T N 3.365 117.887 114.554 -0.053 0.000 2.749 197 T HA 0.501 4.851 4.350 0.000 0.000 0.287 197 T C -0.675 174.063 174.700 0.064 0.000 0.970 197 T CA 0.093 62.191 62.100 -0.004 0.000 0.980 197 T CB 0.058 68.919 68.868 -0.011 0.000 0.924 197 T HN 0.685 nan 8.240 nan 0.000 0.456 198 H N 2.435 121.472 119.070 -0.054 0.000 3.029 198 H HA 0.199 4.755 4.556 0.000 0.000 0.358 198 H C 0.805 176.128 175.328 -0.008 0.000 1.129 198 H CA -0.665 55.360 56.048 -0.038 0.000 1.230 198 H CB 1.671 31.396 29.762 -0.062 0.000 1.827 198 H HN 0.665 nan 8.280 nan 0.000 0.530 199 K N 1.237 121.370 120.400 -0.446 0.000 2.362 199 K HA -0.137 4.183 4.320 0.000 0.000 0.202 199 K C 0.942 177.488 176.600 -0.090 0.000 1.045 199 K CA 2.139 58.283 56.287 -0.239 0.000 0.936 199 K CB -0.187 32.154 32.500 -0.265 0.000 0.747 199 K HN 0.493 nan 8.250 nan 0.000 0.467 200 T N -1.564 113.007 114.554 0.027 0.000 3.035 200 T HA -0.062 4.288 4.350 0.000 0.000 0.268 200 T C 1.096 175.853 174.700 0.095 0.000 1.109 200 T CA 0.495 62.684 62.100 0.149 0.000 1.119 200 T CB -0.227 68.832 68.868 0.318 0.000 0.900 200 T HN 0.423 nan 8.240 nan 0.000 0.503 201 S N -0.275 115.468 115.700 0.071 0.000 2.638 201 S HA 0.508 4.978 4.470 0.000 0.000 0.274 201 S C 0.670 175.281 174.600 0.017 0.000 1.157 201 S CA -0.270 57.954 58.200 0.040 0.000 0.826 201 S CB 1.697 64.921 63.200 0.039 0.000 1.139 201 S HN 0.130 nan 8.310 nan 0.000 0.474 202 T N 0.165 114.724 114.554 0.009 0.000 2.976 202 T HA 0.206 4.556 4.350 0.000 0.000 0.257 202 T C 0.736 175.433 174.700 -0.005 0.000 1.051 202 T CA 0.383 62.483 62.100 -0.001 0.000 1.141 202 T CB -0.341 68.525 68.868 -0.002 0.000 0.881 202 T HN 0.517 nan 8.240 nan 0.000 0.461 203 S N 3.134 118.832 115.700 -0.004 0.000 2.489 203 S HA 0.416 4.886 4.470 0.000 0.000 0.277 203 S C -2.468 172.122 174.600 -0.016 0.000 1.230 203 S CA -1.119 57.074 58.200 -0.012 0.000 1.053 203 S CB 0.837 64.029 63.200 -0.013 0.000 0.955 203 S HN 0.183 nan 8.310 nan 0.000 0.488 204 P HA 0.114 nan 4.420 nan 0.000 0.266 204 P C -0.556 176.715 177.300 -0.049 0.000 1.195 204 P CA -0.066 63.009 63.100 -0.041 0.000 0.768 204 P CB 0.173 31.839 31.700 -0.057 0.000 0.838 205 I N 2.739 123.274 120.570 -0.058 0.000 2.494 205 I HA 0.047 4.217 4.170 0.000 0.000 0.289 205 I C 0.734 176.795 176.117 -0.093 0.000 1.106 205 I CA -0.248 61.013 61.300 -0.065 0.000 1.369 205 I CB 0.346 38.306 38.000 -0.067 0.000 1.410 205 I HN 0.098 nan 8.210 nan 0.000 0.523 206 V N 7.836 127.700 119.914 -0.084 0.000 2.432 206 V HA 0.391 4.512 4.120 0.000 0.000 0.275 206 V C -0.243 175.795 176.094 -0.093 0.000 1.043 206 V CA -0.193 62.046 62.300 -0.102 0.000 0.925 206 V CB 1.349 33.120 31.823 -0.087 0.000 0.985 206 V HN 0.581 nan 8.190 nan 0.000 0.466 207 K N 4.048 124.376 120.400 -0.120 0.000 2.270 207 K HA 0.794 5.114 4.320 0.000 0.000 0.255 207 K C -0.772 175.785 176.600 -0.072 0.000 0.936 207 K CA -0.169 56.065 56.287 -0.089 0.000 0.809 207 K CB 2.044 34.484 32.500 -0.101 0.000 1.131 207 K HN 0.812 nan 8.250 nan 0.000 0.427 208 S N 1.653 117.348 115.700 -0.008 0.000 2.596 208 S HA 0.829 5.299 4.470 0.000 0.000 0.270 208 S C -1.925 172.762 174.600 0.145 0.000 1.155 208 S CA -0.737 57.467 58.200 0.005 0.000 0.827 208 S CB 0.474 63.645 63.200 -0.048 0.000 1.130 208 S HN 0.431 nan 8.310 nan 0.000 0.467 209 F N 0.369 120.366 119.950 0.078 0.000 2.654 209 F HA 0.697 5.224 4.527 0.000 0.000 0.308 209 F C -1.292 174.590 175.800 0.136 0.000 1.108 209 F CA -1.002 57.048 58.000 0.084 0.000 0.957 209 F CB 0.895 39.940 39.000 0.076 0.000 1.309 209 F HN 0.322 nan 8.300 nan 0.000 0.446 210 N N 2.288 121.177 118.700 0.315 0.000 2.444 210 N HA 0.308 5.049 4.740 0.000 0.000 0.262 210 N C 0.854 176.580 175.510 0.360 0.000 0.974 210 N CA -0.616 52.564 53.050 0.218 0.000 0.933 210 N CB 1.921 40.476 38.487 0.114 0.000 1.137 210 N HN 0.869 nan 8.380 nan 0.000 0.498 211 R N 2.508 123.240 120.500 0.386 0.000 2.198 211 R HA -0.249 4.091 4.340 0.000 0.000 0.258 211 R C 0.631 177.043 176.300 0.188 0.000 1.173 211 R CA 2.200 58.500 56.100 0.334 0.000 0.991 211 R CB -0.048 30.348 30.300 0.160 0.000 0.879 211 R HN 0.726 nan 8.270 nan 0.000 0.460 212 N N -0.915 117.864 118.700 0.132 0.000 2.314 212 N HA 0.024 4.764 4.740 0.000 0.000 0.200 212 N C -0.295 175.262 175.510 0.079 0.000 1.135 212 N CA -0.263 52.836 53.050 0.083 0.000 0.835 212 N CB 0.454 38.972 38.487 0.052 0.000 0.989 212 N HN 0.227 nan 8.380 nan 0.000 0.478 213 E N 0.000 120.263 120.200 0.104 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.449 56.400 0.082 0.000 0.976 213 E CB 0.000 29.755 29.700 0.092 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440