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 3liu_1_B DATA FIRST_RESID 30 DATA SEQUENCE APVLEKAQLA LAIKSEXXXX XXXXXXTPTD ADVNTLTVGV FGVDGWSVIY DATA SEQUENCE TKDATPNSDG TKDVGPQEVY AGEAHVVVVA NAAPVIQTEL AKAKDITDFI DATA SEQUENCE ETTINLSDET LTKGLTXSSK VLDVTLVANT TNYIGYDDEV GDITVKDISG DATA SEQUENCE KEVYGAGPVP LVRDVASIAL AGADIGNPEN ANYESKSFVL KEVFIASAKG DATA SEQUENCE VSSVASTEEW GTIEKDFFGD THFGYLDYKV GLLFLTSPNN IDEGSYKKGL DATA SEQUENCE QTKYDALAKK HVENDPALNH EFYVYENTKG EVKSGESNVN EAYANHTLLI DATA SEQUENCE VKGDYTYLPQ GAKESITKEN CYYAIPVGEE VTIDGTEKRS KFYVQRNYKY DATA SEQUENCE EISLTIIGPG SEIPYDPXIS TNVSASVKVE PWN 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.584 177.584 0.001 0.000 1.274 30 A CA 0.000 52.037 52.037 0.001 0.000 0.836 30 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 31 P HA 0.330 nan 4.420 nan 0.000 0.260 31 P C 0.119 177.419 177.300 0.000 0.000 1.172 31 P CA 0.365 63.467 63.100 0.003 0.000 0.760 31 P CB 0.677 32.381 31.700 0.007 0.000 0.773 32 V N 0.851 120.763 119.914 -0.003 0.000 3.046 32 V HA 0.472 4.592 4.120 -0.000 0.000 0.316 32 V C -0.174 175.911 176.094 -0.014 0.000 1.104 32 V CA -1.403 60.892 62.300 -0.010 0.000 1.006 32 V CB 1.544 33.362 31.823 -0.008 0.000 1.058 32 V HN 0.300 nan 8.190 nan 0.000 0.440 33 L N 1.872 123.069 121.223 -0.043 0.000 2.499 33 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 33 L C 0.680 177.562 176.870 0.020 0.000 1.195 33 L CA 0.520 55.319 54.840 -0.068 0.000 0.882 33 L CB 0.158 42.038 42.059 -0.298 0.000 1.133 33 L HN 0.768 nan 8.230 nan 0.000 0.483 34 E N 2.102 122.320 120.200 0.029 0.000 2.283 34 E HA 0.392 4.742 4.350 -0.000 0.000 0.271 34 E C -0.040 176.554 176.600 -0.010 0.000 1.031 34 E CA -0.575 55.834 56.400 0.015 0.000 0.868 34 E CB 1.066 30.763 29.700 -0.005 0.000 1.094 34 E HN 0.545 nan 8.360 nan 0.000 0.401 35 K N 0.662 121.004 120.400 -0.098 0.000 2.118 35 K HA 0.747 5.067 4.320 -0.000 0.000 0.264 35 K C -0.386 176.099 176.600 -0.193 0.000 1.000 35 K CA 0.139 56.284 56.287 -0.237 0.000 0.929 35 K CB 1.456 33.815 32.500 -0.234 0.000 1.021 35 K HN 0.610 nan 8.250 nan 0.000 0.463 36 A N 0.382 123.053 122.820 -0.248 0.000 2.557 36 A HA 0.731 5.050 4.320 -0.000 0.000 0.292 36 A C -1.431 176.023 177.584 -0.217 0.000 1.139 36 A CA -0.612 51.314 52.037 -0.185 0.000 0.665 36 A CB 1.201 20.125 19.000 -0.128 0.000 1.285 36 A HN 0.664 nan 8.150 nan 0.000 0.433 37 Q N -0.731 118.953 119.800 -0.193 0.000 2.413 37 Q HA 0.664 5.003 4.340 -0.000 0.000 0.276 37 Q C -1.894 173.986 176.000 -0.200 0.000 1.099 37 Q CA -0.896 54.781 55.803 -0.211 0.000 0.814 37 Q CB 2.675 31.280 28.738 -0.220 0.000 1.379 37 Q HN 0.642 nan 8.270 nan 0.000 0.436 38 L N 0.784 121.903 121.223 -0.173 0.000 2.410 38 L HA 0.815 5.155 4.340 -0.000 0.000 0.270 38 L C -1.781 175.030 176.870 -0.097 0.000 0.983 38 L CA -0.299 54.473 54.840 -0.112 0.000 0.822 38 L CB 1.885 43.954 42.059 0.017 0.000 1.285 38 L HN 0.752 nan 8.230 nan 0.000 0.409 39 A N 5.246 128.001 122.820 -0.109 0.000 2.401 39 A HA 0.846 5.166 4.320 -0.000 0.000 0.310 39 A C -1.784 175.998 177.584 0.330 0.000 1.075 39 A CA -0.551 51.534 52.037 0.080 0.000 0.746 39 A CB 1.492 20.500 19.000 0.014 0.000 1.277 39 A HN 0.848 nan 8.150 nan 0.000 0.425 40 L N 1.651 123.127 121.223 0.421 0.000 2.436 40 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 40 L C -0.255 176.744 176.870 0.216 0.000 0.974 40 L CA -0.453 54.603 54.840 0.361 0.000 0.826 40 L CB 1.836 43.994 42.059 0.165 0.000 1.291 40 L HN 0.918 nan 8.230 nan 0.000 0.406 41 A N 4.765 127.570 122.820 -0.025 0.000 2.317 41 A HA 0.774 5.094 4.320 -0.000 0.000 0.327 41 A C -0.768 176.733 177.584 -0.138 0.000 1.178 41 A CA -0.546 51.326 52.037 -0.275 0.000 0.817 41 A CB 1.023 19.553 19.000 -0.783 0.000 1.189 41 A HN 0.671 nan 8.150 nan 0.000 0.489 42 I N -0.903 119.603 120.570 -0.106 0.000 2.750 42 I HA 0.559 4.729 4.170 -0.000 0.000 0.308 42 I C 0.013 176.086 176.117 -0.073 0.000 1.016 42 I CA -0.944 60.312 61.300 -0.074 0.000 1.098 42 I CB 1.436 39.399 38.000 -0.061 0.000 1.279 42 I HN 0.535 nan 8.210 nan 0.000 0.454 43 K N 3.095 123.464 120.400 -0.052 0.000 2.349 43 K HA 0.320 4.640 4.320 -0.000 0.000 0.289 43 K C -0.267 176.300 176.600 -0.055 0.000 1.064 43 K CA -0.043 56.217 56.287 -0.045 0.000 0.947 43 K CB 0.563 33.049 32.500 -0.023 0.000 1.007 43 K HN 0.849 nan 8.250 nan 0.000 0.478 44 S N 2.683 118.352 115.700 -0.052 0.000 2.681 44 S HA 0.256 4.726 4.470 -0.000 0.000 0.270 44 S C -0.498 174.074 174.600 -0.047 0.000 1.209 44 S CA -0.612 57.556 58.200 -0.054 0.000 0.988 44 S CB 1.162 64.334 63.200 -0.046 0.000 1.006 44 S HN 0.697 nan 8.310 nan 0.000 0.558 57 P HA 0.559 nan 4.420 nan 0.000 0.275 57 P C -0.167 177.158 177.300 0.042 0.000 1.228 57 P CA -0.224 62.895 63.100 0.033 0.000 0.786 57 P CB 0.764 32.488 31.700 0.040 0.000 0.927 58 T N -2.851 111.722 114.554 0.032 0.000 2.907 58 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 58 T C 0.455 175.169 174.700 0.023 0.000 1.066 58 T CA -0.665 61.462 62.100 0.045 0.000 1.012 58 T CB 1.339 70.229 68.868 0.036 0.000 1.184 58 T HN 0.373 nan 8.240 nan 0.000 0.522 59 D N 0.094 120.524 120.400 0.051 0.000 2.363 59 D HA 0.169 4.809 4.640 -0.000 0.000 0.226 59 D C 1.472 177.646 176.300 -0.210 0.000 1.020 59 D CA 0.489 54.466 54.000 -0.039 0.000 0.892 59 D CB -0.315 40.589 40.800 0.174 0.000 0.900 59 D HN 0.660 nan 8.370 nan 0.000 0.531 60 A N -0.133 122.611 122.820 -0.127 0.000 2.348 60 A HA 0.128 4.448 4.320 -0.000 0.000 0.224 60 A C 0.310 177.822 177.584 -0.120 0.000 1.227 60 A CA -0.400 51.542 52.037 -0.159 0.000 0.885 60 A CB 0.026 18.971 19.000 -0.092 0.000 0.933 60 A HN -0.012 nan 8.150 nan 0.000 0.506 61 D N 0.213 120.560 120.400 -0.088 0.000 2.455 61 D HA 0.313 4.953 4.640 -0.000 0.000 0.241 61 D C -0.461 175.793 176.300 -0.077 0.000 1.138 61 D CA 0.766 54.728 54.000 -0.063 0.000 0.877 61 D CB 1.313 42.090 40.800 -0.038 0.000 1.187 61 D HN -0.021 nan 8.370 nan 0.000 0.451 62 V N 4.308 124.186 119.914 -0.059 0.000 2.349 62 V HA 0.184 4.304 4.120 -0.000 0.000 0.284 62 V C 0.713 176.789 176.094 -0.031 0.000 1.014 62 V CA -0.675 61.593 62.300 -0.055 0.000 0.826 62 V CB 1.372 33.160 31.823 -0.058 0.000 1.009 62 V HN 0.429 nan 8.190 nan 0.000 0.431 63 N N 2.323 121.008 118.700 -0.025 0.000 2.508 63 N HA 0.077 4.817 4.740 -0.000 0.000 0.186 63 N C 0.823 176.333 175.510 -0.000 0.000 1.034 63 N CA 0.875 53.919 53.050 -0.009 0.000 0.885 63 N CB 0.785 39.268 38.487 -0.006 0.000 1.135 63 N HN 0.750 nan 8.380 nan 0.000 0.435 64 T N -1.251 113.301 114.554 -0.003 0.000 2.906 64 T HA 0.738 5.087 4.350 -0.000 0.000 0.295 64 T C -0.709 173.993 174.700 0.003 0.000 1.075 64 T CA -0.756 61.350 62.100 0.009 0.000 1.005 64 T CB 2.022 70.897 68.868 0.012 0.000 1.136 64 T HN -0.104 nan 8.240 nan 0.000 0.498 65 L N 1.429 122.661 121.223 0.015 0.000 2.381 65 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 65 L C -0.311 176.557 176.870 -0.003 0.000 0.988 65 L CA -0.766 54.077 54.840 0.004 0.000 0.824 65 L CB 2.581 44.647 42.059 0.011 0.000 1.263 65 L HN 0.802 nan 8.230 nan 0.000 0.410 66 T N 2.559 117.105 114.554 -0.013 0.000 2.771 66 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 66 T C -0.300 174.355 174.700 -0.075 0.000 0.982 66 T CA -0.396 61.686 62.100 -0.029 0.000 0.978 66 T CB 1.703 70.598 68.868 0.045 0.000 0.930 66 T HN 0.154 nan 8.240 nan 0.000 0.447 67 V N 2.727 122.422 119.914 -0.365 0.000 2.448 67 V HA 0.734 4.854 4.120 -0.000 0.000 0.295 67 V C 0.630 176.439 176.094 -0.474 0.000 1.025 67 V CA -0.861 61.164 62.300 -0.458 0.000 0.859 67 V CB 1.861 33.267 31.823 -0.695 0.000 0.988 67 V HN 1.011 nan 8.190 nan 0.000 0.431 68 G N 3.325 111.850 108.800 -0.459 0.000 2.370 68 G HA2 0.581 4.541 3.960 -0.000 0.000 0.317 68 G HA3 0.581 4.541 3.960 -0.000 0.000 0.317 68 G C -0.960 173.648 174.900 -0.487 0.000 1.162 68 G CA -0.359 44.370 45.100 -0.619 0.000 0.922 68 G HN 0.562 nan 8.290 nan 0.000 0.454 69 V N 2.967 122.541 119.914 -0.567 0.000 2.350 69 V HA 0.432 4.552 4.120 -0.000 0.000 0.285 69 V C -1.047 174.699 176.094 -0.581 0.000 1.014 69 V CA -0.696 61.432 62.300 -0.287 0.000 0.831 69 V CB 0.728 32.588 31.823 0.063 0.000 1.000 69 V HN 0.600 nan 8.190 nan 0.000 0.433 70 F N 2.782 122.592 119.950 -0.234 0.000 2.366 70 F HA 0.642 5.169 4.527 -0.000 0.000 0.366 70 F C 1.109 176.542 175.800 -0.612 0.000 1.096 70 F CA -0.571 57.213 58.000 -0.360 0.000 1.060 70 F CB 1.629 40.501 39.000 -0.213 0.000 1.282 70 F HN 0.570 nan 8.300 nan 0.000 0.450 71 G N 1.432 109.459 108.800 -1.287 0.000 2.398 71 G HA2 0.296 4.256 3.960 -0.000 0.000 0.246 71 G HA3 0.296 4.256 3.960 -0.000 0.000 0.246 71 G C 1.110 175.668 174.900 -0.569 0.000 1.289 71 G CA -0.203 44.079 45.100 -1.364 0.000 0.869 71 G HN 0.748 nan 8.290 nan 0.000 0.543 72 V N -0.190 119.571 119.914 -0.255 0.000 2.594 72 V HA -0.096 4.024 4.120 -0.000 0.000 0.253 72 V C 1.470 177.501 176.094 -0.104 0.000 1.069 72 V CA 2.108 64.355 62.300 -0.087 0.000 1.082 72 V CB -0.292 31.534 31.823 0.005 0.000 0.680 72 V HN 0.480 nan 8.190 nan 0.000 0.469 73 D N 0.859 121.180 120.400 -0.132 0.000 2.352 73 D HA 0.291 4.931 4.640 -0.000 0.000 0.232 73 D C 1.759 178.029 176.300 -0.051 0.000 1.055 73 D CA 1.163 55.141 54.000 -0.036 0.000 0.891 73 D CB 0.398 41.257 40.800 0.098 0.000 0.897 73 D HN 0.779 nan 8.370 nan 0.000 0.529 74 G N 0.189 108.892 108.800 -0.162 0.000 2.284 74 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 74 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 74 G C 0.381 175.261 174.900 -0.033 0.000 1.009 74 G CA -0.109 44.949 45.100 -0.070 0.000 0.625 74 G HN 0.289 nan 8.290 nan 0.000 0.501 75 W N 1.956 123.243 121.300 -0.022 0.000 2.093 75 W HA 0.677 5.337 4.660 -0.000 0.000 0.352 75 W C 0.248 176.772 176.519 0.009 0.000 1.294 75 W CA 0.323 57.636 57.345 -0.053 0.000 1.290 75 W CB 0.219 29.550 29.460 -0.215 0.000 1.149 75 W HN 0.918 nan 8.180 nan 0.000 0.606 76 S N 0.342 116.263 115.700 0.369 0.000 2.536 76 S HA 0.653 5.123 4.470 -0.000 0.000 0.271 76 S C -1.606 173.119 174.600 0.208 0.000 1.134 76 S CA -0.954 57.308 58.200 0.103 0.000 0.897 76 S CB 1.846 64.973 63.200 -0.122 0.000 1.094 76 S HN 0.480 nan 8.310 nan 0.000 0.473 77 V N 2.896 122.869 119.914 0.098 0.000 2.482 77 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 77 V C -1.126 174.982 176.094 0.023 0.000 1.026 77 V CA -0.427 61.961 62.300 0.148 0.000 0.856 77 V CB 1.142 33.112 31.823 0.245 0.000 1.001 77 V HN 0.925 nan 8.190 nan 0.000 0.424 78 I N 6.476 127.092 120.570 0.077 0.000 2.533 78 I HA 0.689 4.858 4.170 -0.000 0.000 0.290 78 I C -0.931 175.290 176.117 0.173 0.000 1.056 78 I CA -0.489 60.830 61.300 0.032 0.000 1.057 78 I CB 1.949 39.994 38.000 0.075 0.000 1.240 78 I HN 0.716 nan 8.210 nan 0.000 0.423 79 Y N 1.799 122.128 120.300 0.047 0.000 2.597 79 Y HA 0.854 5.403 4.550 -0.000 0.000 0.340 79 Y C -1.004 174.928 175.900 0.054 0.000 1.097 79 Y CA -1.170 56.954 58.100 0.040 0.000 1.037 79 Y CB 1.418 39.886 38.460 0.013 0.000 1.305 79 Y HN 0.333 nan 8.280 nan 0.000 0.463 80 T N 3.452 118.116 114.554 0.182 0.000 2.848 80 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 80 T C -1.105 173.684 174.700 0.147 0.000 0.995 80 T CA -1.001 61.164 62.100 0.108 0.000 0.970 80 T CB 1.271 70.176 68.868 0.062 0.000 0.976 80 T HN 0.477 nan 8.240 nan 0.000 0.441 81 K N 1.887 122.366 120.400 0.132 0.000 2.508 81 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 81 K C -1.228 175.414 176.600 0.070 0.000 0.949 81 K CA -0.963 55.389 56.287 0.108 0.000 0.834 81 K CB 1.997 34.578 32.500 0.136 0.000 1.365 81 K HN 0.503 nan 8.250 nan 0.000 0.437 82 D N 1.250 121.681 120.400 0.052 0.000 2.455 82 D HA 0.110 4.750 4.640 -0.000 0.000 0.241 82 D C -0.002 176.323 176.300 0.040 0.000 1.138 82 D CA 0.336 54.358 54.000 0.037 0.000 0.877 82 D CB 0.628 41.446 40.800 0.029 0.000 1.187 82 D HN 0.497 nan 8.370 nan 0.000 0.451 83 A N 2.503 125.340 122.820 0.029 0.000 2.440 83 A HA 0.314 4.634 4.320 -0.000 0.000 0.251 83 A C 0.378 177.978 177.584 0.027 0.000 1.089 83 A CA -0.257 51.797 52.037 0.028 0.000 0.779 83 A CB 0.174 19.180 19.000 0.009 0.000 1.022 83 A HN 0.433 nan 8.150 nan 0.000 0.492 84 T N 5.938 120.513 114.554 0.036 0.000 2.729 84 T HA 0.437 4.786 4.350 -0.000 0.000 0.296 84 T C -2.413 172.299 174.700 0.020 0.000 0.928 84 T CA -0.632 61.488 62.100 0.034 0.000 1.045 84 T CB 0.633 69.532 68.868 0.052 0.000 0.902 84 T HN 0.556 nan 8.240 nan 0.000 0.500 85 P HA 0.256 nan 4.420 nan 0.000 0.280 85 P C -0.587 176.716 177.300 0.005 0.000 1.244 85 P CA -0.576 62.526 63.100 0.003 0.000 0.784 85 P CB 0.867 32.568 31.700 0.003 0.000 0.913 86 N N 0.894 119.591 118.700 -0.005 0.000 2.518 86 N HA 0.213 4.953 4.740 -0.000 0.000 0.284 86 N C 1.215 176.721 175.510 -0.007 0.000 1.230 86 N CA -0.641 52.407 53.050 -0.004 0.000 0.941 86 N CB 0.796 39.274 38.487 -0.016 0.000 1.219 86 N HN 0.238 nan 8.380 nan 0.000 0.560 87 S N -0.001 115.696 115.700 -0.004 0.000 2.406 87 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 87 S C 0.622 175.216 174.600 -0.009 0.000 1.020 87 S CA 0.957 59.154 58.200 -0.004 0.000 0.965 87 S CB -0.218 62.981 63.200 -0.001 0.000 0.798 87 S HN 0.675 nan 8.310 nan 0.000 0.488 88 D N 0.554 120.945 120.400 -0.015 0.000 2.690 88 D HA 0.246 4.885 4.640 -0.000 0.000 0.236 88 D C 0.898 177.184 176.300 -0.023 0.000 1.218 88 D CA 0.202 54.192 54.000 -0.018 0.000 0.829 88 D CB -0.773 40.014 40.800 -0.021 0.000 1.009 88 D HN 0.285 nan 8.370 nan 0.000 0.482 89 G N 0.615 109.402 108.800 -0.021 0.000 2.249 89 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 89 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 89 G C 0.286 175.163 174.900 -0.038 0.000 1.036 89 G CA 0.720 45.805 45.100 -0.025 0.000 0.824 89 G HN 0.881 nan 8.290 nan 0.000 0.504 90 T N -3.450 111.076 114.554 -0.047 0.000 2.883 90 T HA 0.791 5.141 4.350 -0.000 0.000 0.296 90 T C -0.610 174.054 174.700 -0.060 0.000 1.117 90 T CA -0.900 61.159 62.100 -0.068 0.000 1.006 90 T CB 2.912 71.714 68.868 -0.109 0.000 1.191 90 T HN 0.293 nan 8.240 nan 0.000 0.508 91 K N 0.665 121.026 120.400 -0.065 0.000 2.395 91 K HA 0.687 5.007 4.320 -0.000 0.000 0.247 91 K C -1.414 175.156 176.600 -0.050 0.000 0.973 91 K CA -0.822 55.439 56.287 -0.043 0.000 0.828 91 K CB 1.940 34.423 32.500 -0.029 0.000 1.272 91 K HN 0.990 nan 8.250 nan 0.000 0.439 92 D N -1.843 118.554 120.400 -0.004 0.000 2.583 92 D HA 0.380 5.020 4.640 -0.000 0.000 0.248 92 D C -1.094 175.262 176.300 0.094 0.000 1.209 92 D CA -0.876 53.148 54.000 0.039 0.000 0.848 92 D CB 1.478 42.318 40.800 0.067 0.000 1.431 92 D HN 0.188 nan 8.370 nan 0.000 0.436 93 V N -1.028 118.972 119.914 0.143 0.000 2.384 93 V HA 0.905 5.024 4.120 -0.000 0.000 0.287 93 V C 0.758 176.966 176.094 0.190 0.000 1.020 93 V CA -0.300 62.098 62.300 0.164 0.000 0.850 93 V CB 0.698 32.645 31.823 0.206 0.000 0.987 93 V HN 0.813 nan 8.190 nan 0.000 0.436 94 G N 4.258 113.140 108.800 0.137 0.000 2.588 94 G HA2 0.539 4.499 3.960 -0.000 0.000 0.278 94 G HA3 0.539 4.499 3.960 -0.000 0.000 0.278 94 G C -2.648 172.265 174.900 0.020 0.000 1.307 94 G CA -1.669 43.498 45.100 0.112 0.000 1.016 94 G HN 0.702 nan 8.290 nan 0.000 0.503 95 P HA 0.087 nan 4.420 nan 0.000 0.260 95 P C -0.491 176.700 177.300 -0.182 0.000 1.172 95 P CA 0.700 63.722 63.100 -0.130 0.000 0.760 95 P CB 0.681 32.297 31.700 -0.139 0.000 0.773 96 Q N 1.800 121.447 119.800 -0.255 0.000 2.397 96 Q HA 0.268 4.607 4.340 -0.000 0.000 0.275 96 Q C -0.880 174.919 176.000 -0.334 0.000 1.090 96 Q CA -0.675 54.887 55.803 -0.402 0.000 0.809 96 Q CB 1.521 29.749 28.738 -0.851 0.000 1.362 96 Q HN 0.279 nan 8.270 nan 0.000 0.431 97 E N 2.059 122.062 120.200 -0.328 0.000 2.290 97 E HA 0.378 4.728 4.350 -0.000 0.000 0.277 97 E C -0.559 175.834 176.600 -0.346 0.000 1.035 97 E CA -0.093 56.117 56.400 -0.317 0.000 0.873 97 E CB 0.674 30.192 29.700 -0.303 0.000 1.029 97 E HN 0.507 nan 8.360 nan 0.000 0.419 98 V N 1.750 121.433 119.914 -0.385 0.000 3.149 98 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 98 V C -1.275 174.364 176.094 -0.758 0.000 1.353 98 V CA -0.869 61.187 62.300 -0.407 0.000 1.040 98 V CB 0.842 32.604 31.823 -0.101 0.000 1.136 98 V HN 0.562 nan 8.190 nan 0.000 0.477 99 Y N -0.194 119.659 120.300 -0.744 0.000 2.598 99 Y HA 0.868 5.418 4.550 -0.000 0.000 0.340 99 Y C 0.643 176.310 175.900 -0.387 0.000 1.038 99 Y CA -0.214 57.415 58.100 -0.785 0.000 1.100 99 Y CB 1.779 39.344 38.460 -1.491 0.000 1.281 99 Y HN 1.020 nan 8.280 nan 0.000 0.488 100 A N 0.745 123.550 122.820 -0.025 0.000 2.322 100 A HA 0.741 5.061 4.320 -0.000 0.000 0.269 100 A C 0.459 178.181 177.584 0.231 0.000 1.094 100 A CA 0.506 52.592 52.037 0.083 0.000 0.807 100 A CB -0.298 18.724 19.000 0.038 0.000 1.047 100 A HN 1.435 nan 8.150 nan 0.000 0.487 101 G N -0.239 108.693 108.800 0.220 0.000 2.408 101 G HA2 0.135 4.094 3.960 -0.000 0.000 0.682 101 G HA3 0.135 4.094 3.960 -0.000 0.000 0.682 101 G C -0.509 174.515 174.900 0.206 0.000 1.303 101 G CA -0.216 45.021 45.100 0.229 0.000 0.966 101 G HN 1.056 nan 8.290 nan 0.000 0.560 102 E N -0.125 120.144 120.200 0.116 0.000 2.384 102 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 102 E C 0.313 176.895 176.600 -0.030 0.000 1.012 102 E CA 0.349 56.764 56.400 0.025 0.000 0.901 102 E CB 0.658 30.349 29.700 -0.016 0.000 0.967 102 E HN 1.560 nan 8.360 nan 0.000 0.435 103 A N 4.175 126.934 122.820 -0.101 0.000 2.574 103 A HA 0.421 4.741 4.320 -0.000 0.000 0.297 103 A C -1.773 175.680 177.584 -0.219 0.000 1.062 103 A CA -0.729 51.215 52.037 -0.156 0.000 0.686 103 A CB 0.983 19.935 19.000 -0.079 0.000 1.285 103 A HN 0.777 nan 8.150 nan 0.000 0.403 104 H N -0.297 118.745 119.070 -0.047 0.000 2.502 104 H HA 0.607 5.163 4.556 -0.000 0.000 0.327 104 H C -0.387 174.945 175.328 0.006 0.000 1.099 104 H CA 0.001 56.039 56.048 -0.016 0.000 1.323 104 H CB 1.600 31.341 29.762 -0.034 0.000 1.450 104 H HN 0.404 nan 8.280 nan 0.000 0.502 105 V N 3.860 123.808 119.914 0.056 0.000 2.709 105 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 105 V C -0.830 175.223 176.094 -0.069 0.000 1.062 105 V CA -0.747 61.538 62.300 -0.025 0.000 0.901 105 V CB 2.171 33.961 31.823 -0.054 0.000 1.003 105 V HN 0.526 nan 8.190 nan 0.000 0.425 106 V N 5.180 125.002 119.914 -0.153 0.000 2.971 106 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 106 V C -1.352 174.669 176.094 -0.122 0.000 1.130 106 V CA -0.304 61.915 62.300 -0.136 0.000 0.964 106 V CB 2.576 34.327 31.823 -0.121 0.000 1.029 106 V HN 0.658 nan 8.190 nan 0.000 0.427 107 V N 5.918 125.816 119.914 -0.026 0.000 2.588 107 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 107 V C -0.607 175.520 176.094 0.054 0.000 1.042 107 V CA -0.622 61.676 62.300 -0.004 0.000 0.877 107 V CB 1.865 33.660 31.823 -0.047 0.000 0.996 107 V HN 0.680 nan 8.190 nan 0.000 0.425 108 V N 3.249 123.212 119.914 0.082 0.000 2.487 108 V HA 0.808 4.928 4.120 -0.000 0.000 0.298 108 V C 0.301 176.392 176.094 -0.005 0.000 1.028 108 V CA -0.538 61.787 62.300 0.041 0.000 0.860 108 V CB 1.827 33.679 31.823 0.049 0.000 0.991 108 V HN 1.038 nan 8.190 nan 0.000 0.427 109 A N 3.823 126.620 122.820 -0.037 0.000 2.306 109 A HA 0.694 5.014 4.320 -0.000 0.000 0.314 109 A C 0.671 178.227 177.584 -0.048 0.000 1.164 109 A CA -0.387 51.623 52.037 -0.046 0.000 0.822 109 A CB 0.144 19.101 19.000 -0.071 0.000 1.130 109 A HN 1.056 nan 8.150 nan 0.000 0.496 110 N N -0.981 117.698 118.700 -0.034 0.000 2.747 110 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 110 N C 0.188 175.684 175.510 -0.023 0.000 1.107 110 N CA 1.035 54.067 53.050 -0.029 0.000 0.707 110 N CB -1.851 36.610 38.487 -0.044 0.000 1.054 110 N HN 1.256 nan 8.380 nan 0.000 0.555 111 A N -0.121 122.684 122.820 -0.025 0.000 2.520 111 A HA 0.544 4.864 4.320 -0.000 0.000 0.245 111 A C 1.159 178.734 177.584 -0.014 0.000 1.072 111 A CA 0.416 52.435 52.037 -0.030 0.000 0.761 111 A CB 0.270 19.240 19.000 -0.049 0.000 1.004 111 A HN 0.648 nan 8.150 nan 0.000 0.499 112 A N 4.516 127.331 122.820 -0.007 0.000 2.547 112 A HA 0.394 4.714 4.320 -0.000 0.000 0.233 112 A C -0.980 176.602 177.584 -0.003 0.000 1.067 112 A CA -0.380 51.659 52.037 0.003 0.000 0.763 112 A CB -0.453 18.553 19.000 0.011 0.000 1.007 112 A HN 0.656 nan 8.150 nan 0.000 0.506 113 P HA -0.163 nan 4.420 nan 0.000 0.216 113 P C 1.437 178.736 177.300 -0.001 0.000 1.154 113 P CA 1.414 64.517 63.100 0.005 0.000 0.865 113 P CB 0.002 31.708 31.700 0.009 0.000 0.789 114 V N -0.614 119.298 119.914 -0.003 0.000 2.548 114 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 114 V C 2.280 178.361 176.094 -0.021 0.000 1.055 114 V CA 1.262 63.557 62.300 -0.008 0.000 1.065 114 V CB -0.990 30.829 31.823 -0.006 0.000 0.681 114 V HN 0.031 nan 8.190 nan 0.000 0.462 115 I N 0.117 120.669 120.570 -0.029 0.000 2.226 115 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 115 I C 2.560 178.634 176.117 -0.071 0.000 1.100 115 I CA 1.540 62.805 61.300 -0.058 0.000 1.374 115 I CB -1.414 36.548 38.000 -0.063 0.000 1.057 115 I HN 0.430 nan 8.210 nan 0.000 0.413 116 Q N 0.175 119.949 119.800 -0.043 0.000 2.112 116 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 116 Q C 2.187 178.178 176.000 -0.016 0.000 0.987 116 Q CA 2.408 58.194 55.803 -0.028 0.000 0.858 116 Q CB -0.397 28.340 28.738 -0.001 0.000 0.905 116 Q HN 0.483 nan 8.270 nan 0.000 0.420 117 T N 0.666 115.214 114.554 -0.009 0.000 2.857 117 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 117 T C 1.466 176.164 174.700 -0.004 0.000 1.048 117 T CA 1.167 63.269 62.100 0.004 0.000 1.139 117 T CB -0.099 68.772 68.868 0.006 0.000 0.874 117 T HN 0.319 nan 8.240 nan 0.000 0.455 118 E N 0.881 121.063 120.200 -0.029 0.000 2.051 118 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 118 E C 2.223 178.792 176.600 -0.051 0.000 0.991 118 E CA 0.852 57.229 56.400 -0.038 0.000 0.799 118 E CB -0.319 29.345 29.700 -0.060 0.000 0.748 118 E HN 0.399 nan 8.360 nan 0.000 0.449 119 L N 0.663 121.814 121.223 -0.120 0.000 2.043 119 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 119 L C 2.578 179.507 176.870 0.099 0.000 1.075 119 L CA 1.163 55.889 54.840 -0.190 0.000 0.752 119 L CB -0.532 41.285 42.059 -0.404 0.000 0.891 119 L HN 0.157 nan 8.230 nan 0.000 0.432 120 A N -0.282 122.590 122.820 0.085 0.000 2.070 120 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 120 A C 2.167 179.824 177.584 0.122 0.000 1.159 120 A CA 1.450 53.559 52.037 0.120 0.000 0.656 120 A CB -0.301 18.749 19.000 0.083 0.000 0.800 120 A HN 0.377 nan 8.150 nan 0.000 0.453 121 K N -0.249 120.210 120.400 0.098 0.000 2.404 121 K HA 0.326 4.646 4.320 -0.000 0.000 0.194 121 K C 0.635 177.314 176.600 0.133 0.000 1.023 121 K CA 0.240 56.584 56.287 0.094 0.000 1.094 121 K CB 0.103 32.635 32.500 0.053 0.000 0.841 121 K HN 0.420 nan 8.250 nan 0.000 0.523 122 A N 1.534 124.475 122.820 0.202 0.000 2.498 122 A HA 0.030 4.350 4.320 -0.000 0.000 0.239 122 A C 0.719 178.503 177.584 0.332 0.000 1.068 122 A CA 0.194 52.386 52.037 0.260 0.000 0.766 122 A CB 0.368 19.621 19.000 0.422 0.000 1.003 122 A HN 0.012 nan 8.150 nan 0.000 0.497 123 K N 0.635 121.175 120.400 0.233 0.000 2.354 123 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 123 K C -0.415 176.331 176.600 0.242 0.000 1.045 123 K CA 0.965 57.395 56.287 0.238 0.000 1.026 123 K CB 0.140 32.713 32.500 0.121 0.000 0.866 123 K HN 0.971 nan 8.250 nan 0.000 0.530 124 D N -2.099 118.315 120.400 0.022 0.000 2.579 124 D HA 0.149 4.789 4.640 -0.000 0.000 0.257 124 D C 0.716 176.414 176.300 -1.004 0.000 1.176 124 D CA -0.768 53.015 54.000 -0.362 0.000 0.914 124 D CB 0.460 41.136 40.800 -0.206 0.000 1.431 124 D HN -0.212 nan 8.370 nan 0.000 0.454 125 I N -0.100 119.725 120.570 -1.241 0.000 2.286 125 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 125 I C 1.673 177.533 176.117 -0.428 0.000 1.115 125 I CA 1.762 62.426 61.300 -1.061 0.000 1.392 125 I CB -0.159 37.429 38.000 -0.687 0.000 1.065 125 I HN 0.588 nan 8.210 nan 0.000 0.418 126 T N 0.141 114.512 114.554 -0.304 0.000 2.737 126 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 126 T C 1.553 176.198 174.700 -0.092 0.000 1.038 126 T CA 1.656 63.663 62.100 -0.155 0.000 1.144 126 T CB -0.353 68.437 68.868 -0.129 0.000 0.866 126 T HN 0.353 nan 8.240 nan 0.000 0.434 127 D N 0.443 120.787 120.400 -0.093 0.000 2.144 127 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 127 D C 1.683 177.987 176.300 0.007 0.000 0.984 127 D CA 0.615 54.593 54.000 -0.037 0.000 0.834 127 D CB -0.444 40.345 40.800 -0.018 0.000 0.955 127 D HN 0.301 nan 8.370 nan 0.000 0.465 128 F N 1.911 121.778 119.950 -0.138 0.000 2.046 128 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 128 F C 2.251 178.014 175.800 -0.063 0.000 1.123 128 F CA 1.448 59.413 58.000 -0.058 0.000 1.199 128 F CB -0.369 38.612 39.000 -0.032 0.000 0.972 128 F HN -0.051 nan 8.300 nan 0.000 0.474 129 I N -1.748 118.948 120.570 0.210 0.000 2.493 129 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 129 I C 1.495 177.606 176.117 -0.011 0.000 1.160 129 I CA 1.565 62.934 61.300 0.116 0.000 1.445 129 I CB -0.777 37.279 38.000 0.094 0.000 1.086 129 I HN 0.213 nan 8.210 nan 0.000 0.433 130 E N 1.289 121.473 120.200 -0.026 0.000 2.502 130 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 130 E C 0.155 176.724 176.600 -0.052 0.000 1.062 130 E CA -0.010 56.369 56.400 -0.034 0.000 0.867 130 E CB 0.092 29.779 29.700 -0.021 0.000 0.888 130 E HN 0.450 nan 8.360 nan 0.000 0.510 131 T N 2.148 116.644 114.554 -0.097 0.000 2.905 131 T HA -0.030 4.320 4.350 -0.000 0.000 0.299 131 T C 0.232 174.872 174.700 -0.101 0.000 1.024 131 T CA 0.445 62.475 62.100 -0.117 0.000 1.151 131 T CB 0.676 69.414 68.868 -0.216 0.000 0.987 131 T HN -0.027 nan 8.240 nan 0.000 0.535 132 T N 5.244 119.766 114.554 -0.052 0.000 2.851 132 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 132 T C 0.735 175.391 174.700 -0.074 0.000 0.977 132 T CA -0.493 61.580 62.100 -0.045 0.000 1.126 132 T CB -0.129 68.780 68.868 0.069 0.000 0.916 132 T HN 0.532 nan 8.240 nan 0.000 0.529 133 I N 0.809 121.301 120.570 -0.130 0.000 2.607 133 I HA 0.629 4.799 4.170 -0.000 0.000 0.305 133 I C -0.340 175.813 176.117 0.060 0.000 0.995 133 I CA -1.148 60.112 61.300 -0.066 0.000 1.148 133 I CB 1.535 39.474 38.000 -0.102 0.000 1.323 133 I HN 0.304 nan 8.210 nan 0.000 0.461 134 N N 3.341 122.136 118.700 0.159 0.000 2.342 134 N HA 0.251 4.991 4.740 -0.000 0.000 0.293 134 N C 0.411 176.040 175.510 0.200 0.000 1.026 134 N CA -0.574 52.585 53.050 0.183 0.000 0.857 134 N CB 2.753 41.272 38.487 0.054 0.000 1.256 134 N HN 0.697 nan 8.380 nan 0.000 0.484 135 L N 3.292 124.568 121.223 0.089 0.000 2.131 135 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 135 L C 2.168 178.949 176.870 -0.149 0.000 1.092 135 L CA 1.785 56.454 54.840 -0.284 0.000 0.759 135 L CB -0.681 41.120 42.059 -0.431 0.000 0.903 135 L HN 0.683 nan 8.230 nan 0.000 0.435 136 S N -1.813 113.719 115.700 -0.280 0.000 2.442 136 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 136 S C 1.553 176.128 174.600 -0.041 0.000 1.007 136 S CA 1.114 59.077 58.200 -0.395 0.000 0.965 136 S CB -0.711 62.185 63.200 -0.506 0.000 0.773 136 S HN 0.517 nan 8.310 nan 0.000 0.504 137 D N 1.624 122.028 120.400 0.007 0.000 2.269 137 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 137 D C 0.257 176.614 176.300 0.095 0.000 0.963 137 D CA 0.625 54.659 54.000 0.057 0.000 0.864 137 D CB -0.202 40.630 40.800 0.054 0.000 0.936 137 D HN 0.474 nan 8.370 nan 0.000 0.505 138 E N 1.544 121.813 120.200 0.116 0.000 1.791 138 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 138 E C 0.528 177.250 176.600 0.203 0.000 1.213 138 E CA 0.064 56.540 56.400 0.127 0.000 0.991 138 E CB -0.115 29.644 29.700 0.097 0.000 1.068 138 E HN 0.218 nan 8.360 nan 0.000 0.417 139 T N -1.868 112.781 114.554 0.157 0.000 2.926 139 T HA 0.443 4.793 4.350 -0.000 0.000 0.289 139 T C 1.269 176.044 174.700 0.125 0.000 1.054 139 T CA -0.863 61.349 62.100 0.186 0.000 1.015 139 T CB 0.907 69.866 68.868 0.151 0.000 1.167 139 T HN 0.236 nan 8.240 nan 0.000 0.526 140 L N 0.265 121.578 121.223 0.150 0.000 2.217 140 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 140 L C 2.837 179.744 176.870 0.061 0.000 1.107 140 L CA 0.989 55.886 54.840 0.096 0.000 0.783 140 L CB -0.952 41.182 42.059 0.125 0.000 0.919 140 L HN 0.824 nan 8.230 nan 0.000 0.442 141 T N -0.332 114.264 114.554 0.069 0.000 2.708 141 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 141 T C 1.940 176.663 174.700 0.038 0.000 1.037 141 T CA 1.464 63.594 62.100 0.051 0.000 1.146 141 T CB -0.078 68.822 68.868 0.055 0.000 0.865 141 T HN 0.271 nan 8.240 nan 0.000 0.435 142 K N 0.811 121.236 120.400 0.041 0.000 2.148 142 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 142 K C 0.859 177.462 176.600 0.006 0.000 1.050 142 K CA 0.838 57.141 56.287 0.026 0.000 0.942 142 K CB -0.300 32.219 32.500 0.033 0.000 0.724 142 K HN 0.434 nan 8.250 nan 0.000 0.446 143 G N 0.644 109.443 108.800 -0.002 0.000 2.722 143 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 143 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 143 G C -0.831 174.030 174.900 -0.064 0.000 1.282 143 G CA -0.489 44.587 45.100 -0.041 0.000 0.817 143 G HN 0.188 nan 8.290 nan 0.000 0.605 144 L N 2.007 123.150 121.223 -0.133 0.000 2.305 144 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 144 L C 1.660 178.450 176.870 -0.135 0.000 1.085 144 L CA -0.752 53.988 54.840 -0.167 0.000 0.813 144 L CB 0.865 42.721 42.059 -0.339 0.000 1.157 144 L HN 0.776 nan 8.230 nan 0.000 0.436 148 S N 1.119 116.798 115.700 -0.035 0.000 2.681 148 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 148 S C 0.169 174.766 174.600 -0.005 0.000 1.209 148 S CA -0.788 57.392 58.200 -0.033 0.000 0.988 148 S CB 0.415 63.585 63.200 -0.051 0.000 1.006 148 S HN 1.125 nan 8.310 nan 0.000 0.558 149 K N -0.109 120.297 120.400 0.009 0.000 2.149 149 K HA 0.377 4.697 4.320 -0.000 0.000 0.245 149 K C -0.782 175.825 176.600 0.012 0.000 1.024 149 K CA -0.839 55.466 56.287 0.030 0.000 0.899 149 K CB 0.096 32.632 32.500 0.060 0.000 1.038 149 K HN 0.362 nan 8.250 nan 0.000 0.496 150 V N 2.872 122.802 119.914 0.027 0.000 2.470 150 V HA 0.123 4.243 4.120 -0.000 0.000 0.276 150 V C 0.279 176.406 176.094 0.056 0.000 1.040 150 V CA -0.358 61.961 62.300 0.031 0.000 1.008 150 V CB 0.152 31.994 31.823 0.032 0.000 0.990 150 V HN 0.524 nan 8.190 nan 0.000 0.477 151 L N 4.014 125.249 121.223 0.020 0.000 2.375 151 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 151 L C -0.336 176.543 176.870 0.015 0.000 1.058 151 L CA -0.564 54.281 54.840 0.009 0.000 0.803 151 L CB 1.366 43.344 42.059 -0.134 0.000 1.212 151 L HN 0.515 nan 8.230 nan 0.000 0.451 152 D N 1.498 121.900 120.400 0.003 0.000 2.505 152 D HA 0.519 5.159 4.640 -0.000 0.000 0.250 152 D C -0.983 175.280 176.300 -0.061 0.000 1.164 152 D CA -0.228 53.679 54.000 -0.155 0.000 0.870 152 D CB 1.613 42.332 40.800 -0.134 0.000 1.160 152 D HN 0.318 nan 8.370 nan 0.000 0.549 153 V N 0.591 120.456 119.914 -0.081 0.000 3.141 153 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 153 V C -0.360 175.731 176.094 -0.005 0.000 1.157 153 V CA -0.779 61.526 62.300 0.008 0.000 1.041 153 V CB 1.962 33.821 31.823 0.059 0.000 1.071 153 V HN 0.413 nan 8.190 nan 0.000 0.441 154 T N 3.206 117.780 114.554 0.032 0.000 2.791 154 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 154 T C -0.384 174.354 174.700 0.064 0.000 0.999 154 T CA -0.185 61.943 62.100 0.047 0.000 0.952 154 T CB 0.777 69.668 68.868 0.039 0.000 0.938 154 T HN 0.637 nan 8.240 nan 0.000 0.444 155 L N 3.274 124.552 121.223 0.091 0.000 2.331 155 L HA 0.468 4.807 4.340 -0.000 0.000 0.278 155 L C 0.119 177.024 176.870 0.058 0.000 1.106 155 L CA -0.854 54.033 54.840 0.079 0.000 0.824 155 L CB 0.856 42.987 42.059 0.120 0.000 1.142 155 L HN 0.326 nan 8.230 nan 0.000 0.443 156 V N 2.835 122.763 119.914 0.023 0.000 2.509 156 V HA 0.423 4.543 4.120 -0.000 0.000 0.284 156 V C 0.702 176.788 176.094 -0.013 0.000 1.047 156 V CA -0.738 61.568 62.300 0.010 0.000 0.952 156 V CB 1.362 33.187 31.823 0.003 0.000 0.988 156 V HN 0.897 nan 8.190 nan 0.000 0.469 157 A N 4.261 127.075 122.820 -0.010 0.000 2.445 157 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 157 A C 0.986 178.543 177.584 -0.044 0.000 1.075 157 A CA -0.173 51.846 52.037 -0.029 0.000 0.777 157 A CB -0.294 18.696 19.000 -0.016 0.000 1.013 157 A HN 1.089 nan 8.150 nan 0.000 0.493 158 N N -0.095 118.565 118.700 -0.066 0.000 2.721 158 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 158 N C -0.355 175.112 175.510 -0.071 0.000 1.072 158 N CA 1.728 54.736 53.050 -0.070 0.000 0.710 158 N CB -1.645 36.812 38.487 -0.051 0.000 0.993 158 N HN 0.763 nan 8.380 nan 0.000 0.547 159 T N -0.720 113.782 114.554 -0.087 0.000 2.903 159 T HA 0.347 4.696 4.350 -0.000 0.000 0.299 159 T C 0.045 174.654 174.700 -0.152 0.000 1.093 159 T CA -0.481 61.562 62.100 -0.095 0.000 1.002 159 T CB 2.205 71.033 68.868 -0.067 0.000 1.127 159 T HN -0.078 nan 8.240 nan 0.000 0.488 160 T N 3.769 118.202 114.554 -0.202 0.000 2.739 160 T HA 0.253 4.602 4.350 -0.000 0.000 0.298 160 T C 0.242 174.652 174.700 -0.483 0.000 0.929 160 T CA -0.453 61.424 62.100 -0.372 0.000 1.014 160 T CB -0.237 68.362 68.868 -0.447 0.000 0.914 160 T HN 0.350 nan 8.240 nan 0.000 0.509 161 N N 3.064 121.529 118.700 -0.392 0.000 2.499 161 N HA 0.247 4.987 4.740 -0.000 0.000 0.281 161 N C -1.077 174.201 175.510 -0.386 0.000 1.098 161 N CA -0.209 52.681 53.050 -0.267 0.000 0.979 161 N CB 1.129 39.555 38.487 -0.102 0.000 1.121 161 N HN 0.468 nan 8.380 nan 0.000 0.466 162 Y N 1.153 121.425 120.300 -0.046 0.000 2.377 162 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 162 Y C 0.334 176.323 175.900 0.148 0.000 1.011 162 Y CA -0.594 57.473 58.100 -0.055 0.000 1.093 162 Y CB 1.491 39.821 38.460 -0.218 0.000 1.201 162 Y HN 0.272 nan 8.280 nan 0.000 0.455 163 I N 2.185 123.013 120.570 0.430 0.000 2.410 163 I HA 0.449 4.619 4.170 -0.000 0.000 0.286 163 I C 0.539 176.897 176.117 0.401 0.000 1.009 163 I CA -0.382 61.125 61.300 0.344 0.000 1.111 163 I CB 1.596 39.669 38.000 0.122 0.000 1.262 163 I HN 0.897 nan 8.210 nan 0.000 0.443 164 G N 4.215 113.275 108.800 0.435 0.000 2.141 164 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.231 164 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.231 164 G C 0.195 175.160 174.900 0.109 0.000 0.984 164 G CA -0.107 45.163 45.100 0.283 0.000 0.660 164 G HN 0.613 nan 8.290 nan 0.000 0.525 165 Y N 0.548 120.908 120.300 0.100 0.000 2.457 165 Y HA 0.485 5.034 4.550 -0.000 0.000 0.263 165 Y C 1.140 177.025 175.900 -0.026 0.000 1.164 165 Y CA 0.514 58.612 58.100 -0.003 0.000 1.274 165 Y CB 0.780 39.164 38.460 -0.128 0.000 1.097 165 Y HN 0.301 nan 8.280 nan 0.000 0.523 166 D N -1.328 119.155 120.400 0.139 0.000 2.648 166 D HA 0.090 4.730 4.640 -0.000 0.000 0.244 166 D C -1.176 175.149 176.300 0.042 0.000 1.244 166 D CA -0.511 53.528 54.000 0.066 0.000 0.772 166 D CB 1.119 41.950 40.800 0.051 0.000 1.379 166 D HN 0.033 nan 8.370 nan 0.000 0.428 167 D N 0.379 120.785 120.400 0.009 0.000 2.460 167 D HA 0.206 4.846 4.640 -0.000 0.000 0.229 167 D C -0.412 175.868 176.300 -0.033 0.000 1.170 167 D CA -0.004 53.983 54.000 -0.022 0.000 0.827 167 D CB 0.060 40.849 40.800 -0.019 0.000 0.973 167 D HN 0.315 nan 8.370 nan 0.000 0.496 168 E N -0.518 119.672 120.200 -0.018 0.000 2.343 168 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 168 E C -0.895 175.706 176.600 0.001 0.000 0.910 168 E CA -1.090 55.299 56.400 -0.018 0.000 0.757 168 E CB 2.728 32.424 29.700 -0.007 0.000 1.218 168 E HN -0.161 nan 8.360 nan 0.000 0.435 169 V N 1.651 121.564 119.914 -0.001 0.000 2.872 169 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 169 V C 0.760 176.872 176.094 0.031 0.000 1.072 169 V CA 1.367 63.683 62.300 0.028 0.000 1.148 169 V CB 0.809 32.646 31.823 0.023 0.000 0.954 169 V HN 0.920 nan 8.190 nan 0.000 0.490 170 G N 3.717 112.544 108.800 0.046 0.000 2.359 170 G HA2 0.107 4.067 3.960 -0.000 0.000 0.293 170 G HA3 0.107 4.067 3.960 -0.000 0.000 0.293 170 G C -1.684 173.245 174.900 0.048 0.000 1.300 170 G CA -0.870 44.253 45.100 0.038 0.000 0.888 170 G HN 0.520 nan 8.290 nan 0.000 0.541 171 D N 0.742 121.164 120.400 0.036 0.000 2.312 171 D HA 0.549 5.189 4.640 -0.000 0.000 0.252 171 D C 0.574 176.890 176.300 0.026 0.000 1.150 171 D CA 0.523 54.546 54.000 0.039 0.000 0.870 171 D CB 1.582 42.399 40.800 0.028 0.000 1.153 171 D HN 0.704 nan 8.370 nan 0.000 0.457 172 I N -1.694 118.893 120.570 0.028 0.000 3.174 172 I HA 0.606 4.776 4.170 -0.000 0.000 0.313 172 I C -0.414 175.684 176.117 -0.032 0.000 1.155 172 I CA -0.911 60.373 61.300 -0.028 0.000 0.977 172 I CB 2.511 40.456 38.000 -0.092 0.000 1.248 172 I HN 0.170 nan 8.210 nan 0.000 0.453 173 T N 0.747 115.259 114.554 -0.071 0.000 2.863 173 T HA 0.807 5.157 4.350 -0.000 0.000 0.285 173 T C -0.969 173.644 174.700 -0.145 0.000 1.009 173 T CA -0.628 61.434 62.100 -0.065 0.000 0.989 173 T CB 1.723 70.582 68.868 -0.017 0.000 1.004 173 T HN 0.586 nan 8.240 nan 0.000 0.455 174 V N 3.846 123.664 119.914 -0.161 0.000 2.668 174 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 174 V C -0.094 175.986 176.094 -0.023 0.000 1.071 174 V CA -1.242 60.957 62.300 -0.168 0.000 0.894 174 V CB 1.703 33.224 31.823 -0.504 0.000 1.008 174 V HN 1.108 nan 8.190 nan 0.000 0.425 175 K N 3.650 124.055 120.400 0.009 0.000 3.148 175 K HA -0.231 4.089 4.320 -0.000 0.000 0.267 175 K C 0.045 176.663 176.600 0.030 0.000 0.996 175 K CA 0.821 57.128 56.287 0.033 0.000 0.737 175 K CB -0.938 31.599 32.500 0.062 0.000 1.308 175 K HN 0.934 nan 8.250 nan 0.000 0.470 176 D N -2.321 118.090 120.400 0.019 0.000 2.911 176 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 176 D C -0.121 176.194 176.300 0.025 0.000 1.041 176 D CA 1.669 55.679 54.000 0.017 0.000 1.013 176 D CB -1.042 39.767 40.800 0.014 0.000 1.093 176 D HN 0.531 nan 8.370 nan 0.000 0.431 177 I N 0.871 121.470 120.570 0.048 0.000 2.411 177 I HA 0.180 4.349 4.170 -0.000 0.000 0.284 177 I C 0.487 176.671 176.117 0.112 0.000 1.012 177 I CA -0.516 60.828 61.300 0.072 0.000 1.119 177 I CB 1.912 39.962 38.000 0.084 0.000 1.261 177 I HN -0.147 nan 8.210 nan 0.000 0.448 178 S N 4.177 119.918 115.700 0.069 0.000 2.549 178 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 178 S C 0.176 174.844 174.600 0.114 0.000 1.320 178 S CA 0.289 58.535 58.200 0.077 0.000 1.058 178 S CB 0.580 63.801 63.200 0.035 0.000 0.882 178 S HN 0.899 nan 8.310 nan 0.000 0.498 179 G N 3.419 112.324 108.800 0.176 0.000 2.490 179 G HA2 0.444 4.404 3.960 -0.000 0.000 0.308 179 G HA3 0.444 4.404 3.960 -0.000 0.000 0.308 179 G C -2.015 172.994 174.900 0.181 0.000 1.286 179 G CA -0.756 44.436 45.100 0.154 0.000 0.825 179 G HN 0.633 nan 8.290 nan 0.000 0.479 180 K N 0.491 120.986 120.400 0.157 0.000 2.426 180 K HA 0.415 4.735 4.320 -0.000 0.000 0.254 180 K C -1.172 175.552 176.600 0.207 0.000 0.936 180 K CA -0.699 55.673 56.287 0.142 0.000 0.801 180 K CB 2.590 35.130 32.500 0.066 0.000 1.139 180 K HN 0.478 nan 8.250 nan 0.000 0.424 181 E N 2.313 122.632 120.200 0.200 0.000 2.257 181 E HA 0.030 4.380 4.350 -0.000 0.000 0.278 181 E C 0.280 176.972 176.600 0.153 0.000 1.049 181 E CA -0.163 56.362 56.400 0.209 0.000 0.876 181 E CB 0.807 30.604 29.700 0.162 0.000 1.035 181 E HN 0.400 nan 8.360 nan 0.000 0.419 182 V N 2.897 122.915 119.914 0.173 0.000 3.477 182 V HA 0.234 4.354 4.120 -0.000 0.000 0.297 182 V C 0.892 177.102 176.094 0.193 0.000 1.433 182 V CA 0.135 62.520 62.300 0.141 0.000 1.052 182 V CB -0.746 31.142 31.823 0.109 0.000 0.895 182 V HN 0.718 nan 8.190 nan 0.000 0.438 183 Y N 2.464 122.812 120.300 0.080 0.000 2.333 183 Y HA 0.590 5.140 4.550 -0.000 0.000 0.287 183 Y C 1.950 177.886 175.900 0.059 0.000 1.149 183 Y CA 1.130 59.270 58.100 0.066 0.000 1.193 183 Y CB 0.204 38.712 38.460 0.079 0.000 1.175 183 Y HN 0.390 nan 8.280 nan 0.000 0.518 184 G N 0.192 108.964 108.800 -0.047 0.000 2.136 184 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.242 184 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.242 184 G C 0.441 175.176 174.900 -0.275 0.000 0.989 184 G CA 0.347 45.371 45.100 -0.127 0.000 0.682 184 G HN 1.171 nan 8.290 nan 0.000 0.522 185 A N -0.264 122.242 122.820 -0.524 0.000 2.676 185 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 185 A C 1.655 179.176 177.584 -0.105 0.000 1.132 185 A CA 1.204 53.017 52.037 -0.374 0.000 0.972 185 A CB -0.209 18.435 19.000 -0.593 0.000 1.197 185 A HN 2.496 nan 8.150 nan 0.000 0.524 186 G N 0.448 109.244 108.800 -0.007 0.000 2.828 186 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.463 186 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.463 186 G C -2.951 172.034 174.900 0.141 0.000 1.394 186 G CA -0.548 44.586 45.100 0.058 0.000 0.862 186 G HN 0.305 nan 8.290 nan 0.000 0.540 187 P HA 0.311 nan 4.420 nan 0.000 0.265 187 P C 0.485 177.832 177.300 0.077 0.000 1.187 187 P CA -0.209 62.907 63.100 0.027 0.000 0.766 187 P CB 0.553 32.229 31.700 -0.040 0.000 0.820 188 V N 5.710 125.643 119.914 0.031 0.000 2.521 188 V HA 0.131 4.250 4.120 -0.000 0.000 0.286 188 V C -1.661 174.429 176.094 -0.007 0.000 1.034 188 V CA -1.088 61.214 62.300 0.003 0.000 1.045 188 V CB 0.262 32.014 31.823 -0.118 0.000 0.974 188 V HN 0.589 nan 8.190 nan 0.000 0.480 189 P HA 0.413 nan 4.420 nan 0.000 0.282 189 P C -0.945 176.327 177.300 -0.047 0.000 1.249 189 P CA -0.370 62.725 63.100 -0.008 0.000 0.806 189 P CB 1.092 32.810 31.700 0.031 0.000 0.984 190 L N 2.096 123.265 121.223 -0.090 0.000 2.334 190 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 190 L C -0.257 176.484 176.870 -0.214 0.000 1.013 190 L CA -1.191 53.570 54.840 -0.132 0.000 0.816 190 L CB 2.139 44.118 42.059 -0.134 0.000 1.278 190 L HN 0.065 nan 8.230 nan 0.000 0.431 191 V N 2.405 122.160 119.914 -0.267 0.000 2.487 191 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 191 V C 0.089 175.942 176.094 -0.403 0.000 1.028 191 V CA -0.823 61.205 62.300 -0.454 0.000 0.860 191 V CB 1.886 33.373 31.823 -0.561 0.000 0.991 191 V HN 0.692 nan 8.190 nan 0.000 0.427 192 R N 2.055 122.270 120.500 -0.475 0.000 2.679 192 R HA 0.119 4.459 4.340 -0.000 0.000 0.268 192 R C -0.091 176.067 176.300 -0.236 0.000 1.044 192 R CA -0.204 55.666 56.100 -0.383 0.000 1.105 192 R CB 0.540 30.507 30.300 -0.554 0.000 0.989 192 R HN 0.639 nan 8.270 nan 0.000 0.447 193 D N 0.616 120.943 120.400 -0.123 0.000 2.339 193 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 193 D C 0.267 176.672 176.300 0.174 0.000 1.050 193 D CA 0.446 54.434 54.000 -0.020 0.000 0.856 193 D CB 0.388 41.157 40.800 -0.052 0.000 0.922 193 D HN 0.282 nan 8.370 nan 0.000 0.518 194 V N -2.350 117.670 119.914 0.176 0.000 2.919 194 V HA 0.917 5.037 4.120 -0.000 0.000 0.316 194 V C -0.156 176.216 176.094 0.464 0.000 1.077 194 V CA -1.331 61.169 62.300 0.333 0.000 0.977 194 V CB 1.777 33.744 31.823 0.240 0.000 1.039 194 V HN -0.060 nan 8.190 nan 0.000 0.441 195 A N 1.618 124.756 122.820 0.531 0.000 2.311 195 A HA 0.866 5.186 4.320 -0.000 0.000 0.334 195 A C -0.003 177.908 177.584 0.545 0.000 1.139 195 A CA -0.270 52.135 52.037 0.613 0.000 0.830 195 A CB 1.641 20.973 19.000 0.553 0.000 1.234 195 A HN 1.504 nan 8.150 nan 0.000 0.483 196 S N 0.400 116.271 115.700 0.284 0.000 2.454 196 S HA 0.705 5.174 4.470 -0.000 0.000 0.306 196 S C -0.804 173.910 174.600 0.190 0.000 1.100 196 S CA -0.487 57.784 58.200 0.118 0.000 1.087 196 S CB 0.007 62.926 63.200 -0.469 0.000 1.019 196 S HN 0.472 nan 8.310 nan 0.000 0.480 197 I N 3.594 124.281 120.570 0.194 0.000 2.436 197 I HA 0.705 4.875 4.170 -0.000 0.000 0.289 197 I C -0.141 176.111 176.117 0.225 0.000 1.010 197 I CA -0.678 60.749 61.300 0.212 0.000 1.098 197 I CB 1.871 39.961 38.000 0.149 0.000 1.266 197 I HN 0.768 nan 8.210 nan 0.000 0.434 198 A N 5.483 128.404 122.820 0.168 0.000 2.539 198 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 198 A C -1.430 176.236 177.584 0.137 0.000 1.073 198 A CA -0.586 51.541 52.037 0.150 0.000 0.700 198 A CB 1.738 20.752 19.000 0.023 0.000 1.296 198 A HN 0.624 nan 8.150 nan 0.000 0.405 199 L N 2.419 123.734 121.223 0.154 0.000 2.363 199 L HA 0.552 4.892 4.340 -0.000 0.000 0.286 199 L C 1.161 178.070 176.870 0.065 0.000 1.106 199 L CA 0.711 55.613 54.840 0.103 0.000 0.859 199 L CB 0.664 42.793 42.059 0.117 0.000 1.223 199 L HN 0.885 nan 8.230 nan 0.000 0.446 200 A N 3.754 126.599 122.820 0.042 0.000 2.016 200 A HA 0.521 4.841 4.320 -0.000 0.000 0.217 200 A C 0.987 178.582 177.584 0.020 0.000 1.162 200 A CA 0.911 52.963 52.037 0.025 0.000 0.662 200 A CB -0.371 18.636 19.000 0.012 0.000 0.812 200 A HN 0.778 nan 8.150 nan 0.000 0.450 201 G N -2.735 106.074 108.800 0.014 0.000 2.732 201 G HA2 0.600 4.560 3.960 -0.000 0.000 0.296 201 G HA3 0.600 4.560 3.960 -0.000 0.000 0.296 201 G C -1.042 173.853 174.900 -0.008 0.000 1.448 201 G CA 0.204 45.307 45.100 0.006 0.000 0.911 201 G HN 1.066 nan 8.290 nan 0.000 0.528 202 A N 1.613 124.433 122.820 0.000 0.000 3.127 202 A HA 0.619 4.938 4.320 -0.000 0.000 0.319 202 A C -0.390 177.202 177.584 0.015 0.000 1.104 202 A CA -0.425 51.599 52.037 -0.021 0.000 0.802 202 A CB 0.211 19.243 19.000 0.055 0.000 1.193 202 A HN 0.840 nan 8.150 nan 0.000 0.479 203 D N 0.746 121.130 120.400 -0.027 0.000 2.529 203 D HA 0.646 5.285 4.640 -0.000 0.000 0.273 203 D C 0.316 176.603 176.300 -0.023 0.000 1.197 203 D CA -0.618 53.388 54.000 0.011 0.000 1.070 203 D CB 0.744 41.551 40.800 0.011 0.000 1.134 203 D HN 0.551 nan 8.370 nan 0.000 0.590 204 I N -4.210 116.381 120.570 0.036 0.000 2.648 204 I HA 0.877 5.047 4.170 -0.000 0.000 0.304 204 I C 0.128 176.271 176.117 0.043 0.000 1.009 204 I CA -0.997 60.340 61.300 0.062 0.000 1.114 204 I CB 2.080 40.166 38.000 0.144 0.000 1.293 204 I HN 0.485 nan 8.210 nan 0.000 0.449 205 G N 2.582 111.414 108.800 0.052 0.000 2.695 205 G HA2 0.455 4.415 3.960 -0.000 0.000 0.290 205 G HA3 0.455 4.415 3.960 -0.000 0.000 0.290 205 G C -1.769 173.157 174.900 0.043 0.000 1.410 205 G CA -0.904 44.214 45.100 0.030 0.000 0.844 205 G HN 0.638 nan 8.290 nan 0.000 0.478 206 N N 1.080 119.778 118.700 -0.002 0.000 2.372 206 N HA 0.492 5.232 4.740 -0.000 0.000 0.291 206 N C -2.674 172.783 175.510 -0.088 0.000 1.024 206 N CA -0.994 52.018 53.050 -0.063 0.000 0.873 206 N CB 1.686 40.116 38.487 -0.094 0.000 1.206 206 N HN 0.194 nan 8.380 nan 0.000 0.486 207 P HA 0.064 nan 4.420 nan 0.000 0.268 207 P C 0.981 178.212 177.300 -0.114 0.000 1.205 207 P CA -0.190 62.851 63.100 -0.099 0.000 0.771 207 P CB 1.216 32.862 31.700 -0.089 0.000 0.858 208 E N 2.437 122.594 120.200 -0.071 0.000 2.108 208 E HA -0.306 4.044 4.350 -0.000 0.000 0.203 208 E C 0.580 177.141 176.600 -0.066 0.000 1.022 208 E CA 1.542 57.906 56.400 -0.059 0.000 0.823 208 E CB -0.051 29.627 29.700 -0.038 0.000 0.744 208 E HN 0.355 nan 8.360 nan 0.000 0.456 209 N N -0.023 118.638 118.700 -0.064 0.000 2.268 209 N HA 0.150 4.890 4.740 -0.000 0.000 0.204 209 N C -0.692 174.775 175.510 -0.073 0.000 1.124 209 N CA 0.498 53.518 53.050 -0.051 0.000 0.838 209 N CB 0.784 39.256 38.487 -0.025 0.000 0.994 209 N HN 0.141 nan 8.380 nan 0.000 0.489 210 A N 1.792 124.516 122.820 -0.160 0.000 2.462 210 A HA 0.087 4.407 4.320 -0.000 0.000 0.243 210 A C 1.025 178.516 177.584 -0.155 0.000 1.076 210 A CA -0.330 51.539 52.037 -0.279 0.000 0.773 210 A CB 0.111 18.631 19.000 -0.800 0.000 1.010 210 A HN 0.344 nan 8.150 nan 0.000 0.493 211 N N 0.662 119.363 118.700 0.002 0.000 2.378 211 N HA 0.226 4.966 4.740 -0.000 0.000 0.243 211 N C -0.686 174.958 175.510 0.224 0.000 1.137 211 N CA -0.042 53.067 53.050 0.098 0.000 0.862 211 N CB -0.499 38.066 38.487 0.131 0.000 1.116 211 N HN 0.679 nan 8.380 nan 0.000 0.499 212 Y N -2.728 117.628 120.300 0.093 0.000 2.705 212 Y HA 0.673 5.223 4.550 -0.000 0.000 0.332 212 Y C -1.232 174.743 175.900 0.125 0.000 1.221 212 Y CA -1.502 56.685 58.100 0.146 0.000 1.059 212 Y CB 0.911 39.525 38.460 0.257 0.000 1.298 212 Y HN -0.031 nan 8.280 nan 0.000 0.459 213 E N 0.964 121.354 120.200 0.317 0.000 2.234 213 E HA 0.537 4.887 4.350 -0.000 0.000 0.266 213 E C -1.319 175.473 176.600 0.320 0.000 0.877 213 E CA -0.912 55.600 56.400 0.186 0.000 0.758 213 E CB 1.850 31.613 29.700 0.105 0.000 1.170 213 E HN 0.710 nan 8.360 nan 0.000 0.415 214 S N 3.541 119.396 115.700 0.259 0.000 2.531 214 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 214 S C 0.630 175.272 174.600 0.069 0.000 1.305 214 S CA -0.412 57.911 58.200 0.205 0.000 1.058 214 S CB 0.980 64.343 63.200 0.270 0.000 0.899 214 S HN 0.452 nan 8.310 nan 0.000 0.493 215 K N 1.031 121.409 120.400 -0.035 0.000 2.367 215 K HA 0.193 4.513 4.320 -0.000 0.000 0.198 215 K C 0.433 177.019 176.600 -0.023 0.000 1.132 215 K CA 0.461 56.733 56.287 -0.025 0.000 0.941 215 K CB 0.381 32.856 32.500 -0.040 0.000 1.052 215 K HN 0.754 nan 8.250 nan 0.000 0.507 216 S N -0.540 115.126 115.700 -0.057 0.000 2.567 216 S HA 0.576 5.046 4.470 -0.000 0.000 0.270 216 S C -1.546 173.131 174.600 0.129 0.000 1.152 216 S CA -0.963 57.253 58.200 0.027 0.000 0.835 216 S CB 1.412 64.614 63.200 0.004 0.000 1.115 216 S HN 0.058 nan 8.310 nan 0.000 0.459 217 F N 1.584 121.552 119.950 0.029 0.000 2.536 217 F HA 0.690 5.217 4.527 -0.000 0.000 0.322 217 F C -1.463 174.367 175.800 0.050 0.000 1.144 217 F CA -0.718 57.330 58.000 0.080 0.000 0.924 217 F CB 1.740 40.802 39.000 0.103 0.000 1.181 217 F HN 0.574 nan 8.300 nan 0.000 0.438 218 V N 7.599 127.153 119.914 -0.599 0.000 2.311 218 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 218 V C -0.378 175.241 176.094 -0.792 0.000 1.022 218 V CA -0.752 61.262 62.300 -0.476 0.000 0.830 218 V CB 1.097 32.790 31.823 -0.216 0.000 1.012 218 V HN 0.660 nan 8.190 nan 0.000 0.452 219 L N 6.466 127.320 121.223 -0.616 0.000 2.418 219 L HA 0.275 4.615 4.340 -0.000 0.000 0.274 219 L C 0.990 177.798 176.870 -0.104 0.000 1.135 219 L CA 0.960 55.564 54.840 -0.393 0.000 0.870 219 L CB 0.457 42.337 42.059 -0.298 0.000 1.154 219 L HN 0.573 nan 8.230 nan 0.000 0.462 220 K N 2.549 122.916 120.400 -0.054 0.000 2.387 220 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 220 K C -0.238 176.423 176.600 0.102 0.000 1.127 220 K CA 0.115 56.422 56.287 0.033 0.000 0.950 220 K CB 0.721 33.210 32.500 -0.018 0.000 1.017 220 K HN 0.573 nan 8.250 nan 0.000 0.519 221 E N 0.235 120.512 120.200 0.128 0.000 2.363 221 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 221 E C -2.003 174.759 176.600 0.270 0.000 0.953 221 E CA -0.582 55.932 56.400 0.191 0.000 0.778 221 E CB 2.150 31.957 29.700 0.179 0.000 1.220 221 E HN -0.193 nan 8.360 nan 0.000 0.431 222 V N 4.905 125.004 119.914 0.308 0.000 2.577 222 V HA 0.757 4.877 4.120 -0.000 0.000 0.303 222 V C -0.903 175.397 176.094 0.344 0.000 1.042 222 V CA -0.642 61.846 62.300 0.314 0.000 0.872 222 V CB 0.830 32.844 31.823 0.319 0.000 0.998 222 V HN 0.626 nan 8.190 nan 0.000 0.423 223 F N 4.350 124.288 119.950 -0.020 0.000 2.685 223 F HA 0.847 5.374 4.527 0.000 0.000 0.315 223 F C -1.542 174.103 175.800 -0.258 0.000 1.126 223 F CA -1.407 56.475 58.000 -0.197 0.000 0.950 223 F CB 1.354 40.349 39.000 -0.008 0.000 1.360 223 F HN 0.182 nan 8.300 nan 0.000 0.469 224 I N 2.239 122.629 120.570 -0.300 0.000 2.441 224 I HA 0.748 4.917 4.170 -0.000 0.000 0.295 224 I C -0.059 176.047 176.117 -0.017 0.000 0.994 224 I CA -0.994 60.135 61.300 -0.284 0.000 1.144 224 I CB 0.997 38.817 38.000 -0.300 0.000 1.314 224 I HN 0.988 nan 8.210 nan 0.000 0.445 225 A N 3.332 126.127 122.820 -0.042 0.000 2.384 225 A HA 0.683 5.003 4.320 -0.000 0.000 0.312 225 A C 0.391 177.972 177.584 -0.005 0.000 1.113 225 A CA -0.492 51.593 52.037 0.079 0.000 0.779 225 A CB 1.095 20.187 19.000 0.153 0.000 1.307 225 A HN 0.778 nan 8.150 nan 0.000 0.436 226 S N -1.173 114.512 115.700 -0.026 0.000 3.614 226 S HA -0.160 4.310 4.470 -0.000 0.000 0.360 226 S C 0.420 175.070 174.600 0.083 0.000 1.023 226 S CA 0.649 58.767 58.200 -0.137 0.000 1.114 226 S CB -1.932 61.037 63.200 -0.386 0.000 0.907 226 S HN 2.061 nan 8.310 nan 0.000 0.470 227 A N 1.210 124.132 122.820 0.170 0.000 2.354 227 A HA 0.411 4.730 4.320 -0.000 0.000 0.281 227 A C 0.519 178.249 177.584 0.244 0.000 1.174 227 A CA -0.197 51.944 52.037 0.174 0.000 0.828 227 A CB 0.321 19.410 19.000 0.149 0.000 1.099 227 A HN 0.454 nan 8.150 nan 0.000 0.516 228 K N 2.058 122.549 120.400 0.152 0.000 2.416 228 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 228 K C 1.201 177.907 176.600 0.177 0.000 1.037 228 K CA 0.560 56.875 56.287 0.045 0.000 0.995 228 K CB 0.792 33.197 32.500 -0.157 0.000 0.938 228 K HN 0.782 nan 8.250 nan 0.000 0.475 229 G N 1.978 110.892 108.800 0.190 0.000 3.042 229 G HA2 0.100 4.060 3.960 -0.000 0.000 0.212 229 G HA3 0.100 4.060 3.960 -0.000 0.000 0.212 229 G C 0.172 175.231 174.900 0.265 0.000 1.166 229 G CA -0.020 45.174 45.100 0.156 0.000 0.767 229 G HN 0.438 nan 8.290 nan 0.000 0.546 230 V N -2.987 117.053 119.914 0.211 0.000 2.914 230 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 230 V C -0.695 175.285 176.094 -0.191 0.000 1.084 230 V CA -0.987 61.285 62.300 -0.048 0.000 0.963 230 V CB 1.750 33.249 31.823 -0.540 0.000 1.025 230 V HN 0.098 nan 8.190 nan 0.000 0.432 231 S N 1.443 116.874 115.700 -0.448 0.000 2.547 231 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 231 S C -0.406 173.984 174.600 -0.350 0.000 1.150 231 S CA -0.335 57.557 58.200 -0.512 0.000 0.850 231 S CB 2.104 64.667 63.200 -1.062 0.000 1.118 231 S HN 1.204 nan 8.310 nan 0.000 0.461 232 S N 1.364 116.930 115.700 -0.223 0.000 2.579 232 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 232 S C 1.278 175.765 174.600 -0.190 0.000 1.345 232 S CA -0.157 57.951 58.200 -0.153 0.000 1.031 232 S CB 1.403 64.554 63.200 -0.081 0.000 0.892 232 S HN 0.712 nan 8.310 nan 0.000 0.529 233 V N 1.559 121.380 119.914 -0.155 0.000 2.719 233 V HA 0.267 4.387 4.120 -0.000 0.000 0.252 233 V C 0.571 176.615 176.094 -0.084 0.000 1.065 233 V CA 1.874 64.085 62.300 -0.148 0.000 1.086 233 V CB -0.264 31.451 31.823 -0.180 0.000 0.700 233 V HN 0.913 nan 8.190 nan 0.000 0.467 234 A N -0.850 121.946 122.820 -0.041 0.000 2.606 234 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 234 A C -0.471 177.120 177.584 0.012 0.000 1.082 234 A CA 0.085 52.127 52.037 0.008 0.000 0.685 234 A CB 1.646 20.700 19.000 0.090 0.000 1.284 234 A HN 0.493 nan 8.150 nan 0.000 0.408 235 S N -0.322 115.391 115.700 0.021 0.000 2.568 235 S HA 0.598 5.068 4.470 -0.000 0.000 0.302 235 S C 0.713 175.332 174.600 0.032 0.000 1.082 235 S CA 0.193 58.410 58.200 0.029 0.000 1.009 235 S CB 1.328 64.557 63.200 0.048 0.000 1.069 235 S HN 0.704 nan 8.310 nan 0.000 0.500 236 T N 1.396 115.964 114.554 0.023 0.000 2.684 236 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 236 T C 0.512 175.238 174.700 0.043 0.000 1.036 236 T CA 1.437 63.549 62.100 0.019 0.000 1.148 236 T CB -0.309 68.561 68.868 0.003 0.000 0.863 236 T HN 0.605 nan 8.240 nan 0.000 0.436 237 E N 1.528 121.762 120.200 0.057 0.000 2.318 237 E HA 0.267 4.617 4.350 -0.000 0.000 0.265 237 E C -0.145 176.516 176.600 0.103 0.000 1.069 237 E CA -0.318 56.129 56.400 0.079 0.000 0.893 237 E CB 0.800 30.549 29.700 0.080 0.000 1.076 237 E HN 0.433 nan 8.360 nan 0.000 0.414 238 E N 1.568 121.841 120.200 0.122 0.000 2.376 238 E HA -0.101 4.248 4.350 -0.000 0.000 0.266 238 E C -0.312 176.449 176.600 0.268 0.000 1.009 238 E CA -0.080 56.413 56.400 0.155 0.000 0.902 238 E CB 0.317 30.113 29.700 0.159 0.000 0.972 238 E HN 0.445 nan 8.360 nan 0.000 0.439 239 W N 2.854 124.168 121.300 0.024 0.000 4.551 239 W HA -0.189 4.471 4.660 -0.000 0.000 0.343 239 W C -0.127 176.422 176.519 0.049 0.000 1.269 239 W CA 1.118 58.481 57.345 0.031 0.000 0.799 239 W CB -1.505 27.975 29.460 0.033 0.000 2.352 239 W HN 0.664 nan 8.180 nan 0.000 1.462 240 G N 0.947 109.901 108.800 0.256 0.000 2.616 240 G HA2 0.365 4.325 3.960 -0.000 0.000 0.268 240 G HA3 0.365 4.325 3.960 -0.000 0.000 0.268 240 G C 0.138 175.133 174.900 0.158 0.000 1.213 240 G CA 0.246 45.454 45.100 0.180 0.000 0.926 240 G HN 0.203 nan 8.290 nan 0.000 0.523 241 T N -0.472 114.150 114.554 0.114 0.000 2.888 241 T HA 0.224 4.574 4.350 -0.000 0.000 0.301 241 T C 1.334 176.066 174.700 0.052 0.000 1.001 241 T CA 0.222 62.375 62.100 0.089 0.000 1.147 241 T CB -0.090 68.815 68.868 0.062 0.000 0.931 241 T HN 0.557 nan 8.240 nan 0.000 0.541 242 I N 1.468 122.059 120.570 0.036 0.000 4.240 242 I HA 0.483 4.652 4.170 -0.000 0.000 0.331 242 I C 0.588 176.679 176.117 -0.043 0.000 1.381 242 I CA -0.674 60.617 61.300 -0.015 0.000 1.136 242 I CB 0.077 38.047 38.000 -0.050 0.000 1.137 242 I HN 0.514 nan 8.210 nan 0.000 0.411 243 E N 3.432 123.626 120.200 -0.011 0.000 2.442 243 E HA 0.041 4.391 4.350 -0.000 0.000 0.262 243 E C -0.435 176.150 176.600 -0.024 0.000 1.004 243 E CA -0.058 56.328 56.400 -0.024 0.000 0.928 243 E CB 0.720 30.419 29.700 -0.002 0.000 0.937 243 E HN 0.103 nan 8.360 nan 0.000 0.446 244 K N 3.690 124.063 120.400 -0.045 0.000 2.201 244 K HA 0.182 4.502 4.320 -0.000 0.000 0.278 244 K C -0.837 175.841 176.600 0.131 0.000 1.027 244 K CA -0.532 55.766 56.287 0.019 0.000 0.909 244 K CB 0.950 33.351 32.500 -0.165 0.000 1.062 244 K HN 0.498 nan 8.250 nan 0.000 0.465 245 D N 1.727 122.228 120.400 0.168 0.000 2.423 245 D HA 0.078 4.718 4.640 -0.000 0.000 0.238 245 D C -0.085 176.455 176.300 0.399 0.000 1.142 245 D CA 0.454 54.580 54.000 0.209 0.000 0.884 245 D CB 0.269 41.153 40.800 0.141 0.000 1.199 245 D HN 0.135 nan 8.370 nan 0.000 0.438 246 F N 1.077 121.018 119.950 -0.015 0.000 2.523 246 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 246 F C 0.665 176.443 175.800 -0.036 0.000 1.061 246 F CA -1.094 56.830 58.000 -0.127 0.000 0.967 246 F CB 0.451 39.280 39.000 -0.285 0.000 1.218 246 F HN 0.260 nan 8.300 nan 0.000 0.480 247 F N -0.112 119.859 119.950 0.035 0.000 2.182 247 F HA -0.043 4.484 4.527 -0.000 0.000 0.318 247 F C 1.675 177.437 175.800 -0.064 0.000 0.142 247 F CA 1.224 59.189 58.000 -0.058 0.000 0.912 247 F CB -1.739 37.234 39.000 -0.045 0.000 4.133 247 F HN 0.922 nan 8.300 nan 0.000 0.138 248 G N 0.620 109.526 108.800 0.176 0.000 2.672 248 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.324 248 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.324 248 G C 0.435 175.314 174.900 -0.035 0.000 1.286 248 G CA 1.119 46.250 45.100 0.052 0.000 1.004 248 G HN 1.564 nan 8.290 nan 0.000 0.548 249 D N 1.071 121.433 120.400 -0.064 0.000 2.339 249 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 249 D C 1.541 177.702 176.300 -0.231 0.000 1.050 249 D CA 1.298 55.219 54.000 -0.131 0.000 0.856 249 D CB -0.689 40.064 40.800 -0.078 0.000 0.922 249 D HN 0.910 nan 8.370 nan 0.000 0.518 250 T N -1.986 112.441 114.554 -0.213 0.000 2.788 250 T HA 0.206 4.556 4.350 -0.000 0.000 0.280 250 T C 0.244 174.623 174.700 -0.535 0.000 0.984 250 T CA -0.333 61.593 62.100 -0.291 0.000 0.972 250 T CB 0.921 69.702 68.868 -0.146 0.000 1.039 250 T HN 0.028 nan 8.240 nan 0.000 0.530 251 H N -0.627 118.099 119.070 -0.574 0.000 2.488 251 H HA 0.395 4.950 4.556 -0.000 0.000 0.294 251 H C -0.999 173.890 175.328 -0.731 0.000 1.088 251 H CA -0.436 55.276 56.048 -0.559 0.000 1.086 251 H CB -0.293 29.179 29.762 -0.483 0.000 1.569 251 H HN 0.330 nan 8.280 nan 0.000 0.548 252 F N 0.199 119.854 119.950 -0.493 0.000 2.421 252 F HA 0.612 5.139 4.527 -0.000 0.000 0.337 252 F C 1.044 176.125 175.800 -1.198 0.000 1.105 252 F CA -0.689 56.766 58.000 -0.908 0.000 1.049 252 F CB 1.700 39.910 39.000 -1.316 0.000 1.139 252 F HN 0.149 nan 8.300 nan 0.000 0.479 253 G N 0.970 109.227 108.800 -0.905 0.000 3.058 253 G HA2 0.241 4.200 3.960 -0.000 0.000 0.282 253 G HA3 0.241 4.200 3.960 -0.000 0.000 0.282 253 G C -0.387 174.266 174.900 -0.411 0.000 1.248 253 G CA -0.424 44.074 45.100 -1.003 0.000 0.822 253 G HN 0.383 nan 8.290 nan 0.000 0.579 254 Y N 0.175 120.545 120.300 0.118 0.000 2.207 254 Y HA -0.002 4.548 4.550 -0.000 0.000 0.287 254 Y C 2.835 178.889 175.900 0.257 0.000 1.156 254 Y CA 1.058 59.383 58.100 0.376 0.000 1.182 254 Y CB -0.479 38.199 38.460 0.362 0.000 0.979 254 Y HN 0.151 nan 8.280 nan 0.000 0.521 255 L N -0.303 121.077 121.223 0.262 0.000 2.265 255 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 255 L C 1.443 178.391 176.870 0.130 0.000 1.117 255 L CA 1.119 56.064 54.840 0.175 0.000 0.782 255 L CB -0.367 41.753 42.059 0.102 0.000 0.914 255 L HN 0.239 nan 8.230 nan 0.000 0.441 256 D N -1.216 119.212 120.400 0.048 0.000 2.347 256 D HA -0.056 4.584 4.640 -0.000 0.000 0.213 256 D C 0.269 176.688 176.300 0.199 0.000 0.985 256 D CA 0.553 54.552 54.000 -0.002 0.000 0.879 256 D CB 0.149 40.726 40.800 -0.372 0.000 0.919 256 D HN 0.179 nan 8.370 nan 0.000 0.526 257 Y N 1.566 122.091 120.300 0.374 0.000 2.309 257 Y HA 0.144 4.694 4.550 -0.000 0.000 0.327 257 Y C 1.041 177.061 175.900 0.200 0.000 1.172 257 Y CA -0.103 58.169 58.100 0.287 0.000 1.280 257 Y CB 0.725 39.354 38.460 0.281 0.000 1.234 257 Y HN -0.385 nan 8.280 nan 0.000 0.512 258 K N 2.294 122.902 120.400 0.347 0.000 2.259 258 K HA 0.746 5.066 4.320 -0.000 0.000 0.249 258 K C -1.243 175.513 176.600 0.261 0.000 0.942 258 K CA -0.971 55.481 56.287 0.276 0.000 0.816 258 K CB 2.766 35.426 32.500 0.266 0.000 1.155 258 K HN 0.450 nan 8.250 nan 0.000 0.428 259 V N 0.187 120.256 119.914 0.258 0.000 2.971 259 V HA 0.480 4.600 4.120 -0.000 0.000 0.309 259 V C 0.830 177.078 176.094 0.256 0.000 1.130 259 V CA -0.294 62.167 62.300 0.269 0.000 0.964 259 V CB 2.088 34.084 31.823 0.289 0.000 1.029 259 V HN 0.916 nan 8.190 nan 0.000 0.427 260 G N 4.555 113.533 108.800 0.297 0.000 2.448 260 G HA2 0.154 4.114 3.960 -0.000 0.000 0.218 260 G HA3 0.154 4.114 3.960 -0.000 0.000 0.218 260 G C 0.232 175.137 174.900 0.010 0.000 1.135 260 G CA 0.550 45.753 45.100 0.172 0.000 0.784 260 G HN 0.524 nan 8.290 nan 0.000 0.543 261 L N -0.320 120.855 121.223 -0.081 0.000 2.393 261 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 261 L C -0.875 175.821 176.870 -0.290 0.000 1.002 261 L CA -0.848 53.764 54.840 -0.379 0.000 0.818 261 L CB 2.570 44.085 42.059 -0.907 0.000 1.369 261 L HN -0.112 nan 8.230 nan 0.000 0.412 262 L N 1.060 122.021 121.223 -0.437 0.000 2.342 262 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 262 L C -1.189 175.354 176.870 -0.544 0.000 1.008 262 L CA -0.420 54.269 54.840 -0.252 0.000 0.818 262 L CB 2.033 44.034 42.059 -0.097 0.000 1.296 262 L HN 0.354 nan 8.230 nan 0.000 0.427 263 F N 0.900 120.863 119.950 0.021 0.000 2.618 263 F HA 0.489 5.015 4.527 -0.000 0.000 0.332 263 F C 0.096 175.900 175.800 0.007 0.000 1.061 263 F CA -0.791 57.204 58.000 -0.008 0.000 0.974 263 F CB 1.371 40.352 39.000 -0.033 0.000 1.310 263 F HN 0.135 nan 8.300 nan 0.000 0.491 264 L N 1.051 122.388 121.223 0.191 0.000 2.455 264 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 264 L C 1.146 178.073 176.870 0.095 0.000 1.174 264 L CA 0.068 54.968 54.840 0.102 0.000 0.869 264 L CB 0.926 43.029 42.059 0.075 0.000 1.130 264 L HN 0.876 nan 8.230 nan 0.000 0.474 265 T N -2.424 112.170 114.554 0.066 0.000 3.105 265 T HA 0.202 4.552 4.350 -0.000 0.000 0.253 265 T C 0.495 175.214 174.700 0.031 0.000 1.047 265 T CA -0.261 61.869 62.100 0.051 0.000 0.944 265 T CB 0.269 69.165 68.868 0.046 0.000 1.016 265 T HN 0.401 nan 8.240 nan 0.000 0.544 266 S N 1.019 116.737 115.700 0.029 0.000 2.550 266 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 266 S C -2.226 172.385 174.600 0.018 0.000 1.145 266 S CA -0.959 57.252 58.200 0.019 0.000 0.852 266 S CB 1.996 65.206 63.200 0.016 0.000 1.119 266 S HN 0.014 nan 8.310 nan 0.000 0.465 267 P HA 0.096 nan 4.420 nan 0.000 0.217 267 P C 0.426 177.728 177.300 0.004 0.000 1.151 267 P CA 0.837 63.941 63.100 0.007 0.000 0.828 267 P CB -0.257 31.445 31.700 0.004 0.000 0.788 268 N N 1.103 119.804 118.700 0.002 0.000 2.458 268 N HA 0.099 4.839 4.740 -0.000 0.000 0.270 268 N C -0.031 175.481 175.510 0.003 0.000 1.102 268 N CA -0.468 52.579 53.050 -0.005 0.000 0.967 268 N CB -0.537 37.942 38.487 -0.014 0.000 1.078 268 N HN -0.002 nan 8.380 nan 0.000 0.471 269 N N 1.472 120.173 118.700 0.001 0.000 2.448 269 N HA 0.110 4.850 4.740 -0.000 0.000 0.250 269 N C 0.756 176.273 175.510 0.011 0.000 1.136 269 N CA -0.647 52.411 53.050 0.014 0.000 0.953 269 N CB -0.075 38.416 38.487 0.007 0.000 1.251 269 N HN 0.704 nan 8.380 nan 0.000 0.502 270 I N -1.040 119.545 120.570 0.025 0.000 3.883 270 I HA 0.323 4.493 4.170 -0.000 0.000 0.326 270 I C 0.794 176.951 176.117 0.068 0.000 1.283 270 I CA -0.027 61.262 61.300 -0.018 0.000 1.161 270 I CB 0.173 38.113 38.000 -0.100 0.000 1.012 270 I HN 0.126 nan 8.210 nan 0.000 0.421 271 D N 1.927 122.436 120.400 0.182 0.000 2.363 271 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 271 D C 0.456 176.878 176.300 0.203 0.000 1.020 271 D CA 0.583 54.779 54.000 0.326 0.000 0.892 271 D CB 0.360 41.306 40.800 0.243 0.000 0.900 271 D HN 0.688 nan 8.370 nan 0.000 0.531 272 E N -1.656 118.608 120.200 0.107 0.000 2.390 272 E HA 0.612 4.962 4.350 -0.000 0.000 0.277 272 E C -0.562 176.030 176.600 -0.015 0.000 0.939 272 E CA -0.847 55.514 56.400 -0.065 0.000 0.769 272 E CB 1.637 31.277 29.700 -0.099 0.000 1.251 272 E HN 0.045 nan 8.360 nan 0.000 0.450 273 G N 0.143 108.902 108.800 -0.069 0.000 2.561 273 G HA2 0.191 4.151 3.960 -0.000 0.000 0.310 273 G HA3 0.191 4.151 3.960 -0.000 0.000 0.310 273 G C 0.249 175.102 174.900 -0.078 0.000 1.292 273 G CA -0.014 45.051 45.100 -0.059 0.000 0.811 273 G HN 0.593 nan 8.290 nan 0.000 0.482 274 S N -1.133 114.498 115.700 -0.115 0.000 2.447 274 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 274 S C 1.566 176.205 174.600 0.066 0.000 1.006 274 S CA 1.488 59.642 58.200 -0.078 0.000 0.957 274 S CB -0.297 62.807 63.200 -0.161 0.000 0.773 274 S HN 0.447 nan 8.310 nan 0.000 0.507 275 Y N 1.454 121.700 120.300 -0.090 0.000 2.510 275 Y HA 0.497 5.047 4.550 -0.000 0.000 0.273 275 Y C 1.022 176.887 175.900 -0.059 0.000 1.119 275 Y CA -0.205 57.873 58.100 -0.036 0.000 1.286 275 Y CB 0.207 38.647 38.460 -0.033 0.000 1.061 275 Y HN 0.219 nan 8.280 nan 0.000 0.542 276 K N 1.120 121.484 120.400 -0.061 0.000 2.616 276 K HA 0.211 4.531 4.320 -0.000 0.000 0.255 276 K C -1.474 174.911 176.600 -0.358 0.000 0.995 276 K CA -0.294 55.790 56.287 -0.338 0.000 0.860 276 K CB 1.345 33.352 32.500 -0.822 0.000 1.264 276 K HN -0.184 nan 8.250 nan 0.000 0.451 277 K N 1.245 121.460 120.400 -0.308 0.000 2.156 277 K HA 0.713 5.033 4.320 -0.000 0.000 0.254 277 K C -0.006 176.178 176.600 -0.693 0.000 0.950 277 K CA -0.135 55.926 56.287 -0.377 0.000 0.849 277 K CB 1.493 33.859 32.500 -0.223 0.000 1.100 277 K HN 0.921 nan 8.250 nan 0.000 0.434 278 G N 0.646 108.924 108.800 -0.871 0.000 2.705 278 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 278 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 278 G C -1.236 173.456 174.900 -0.345 0.000 1.285 278 G CA -0.845 43.602 45.100 -1.088 0.000 0.800 278 G HN 0.455 nan 8.290 nan 0.000 0.611 279 L N 1.616 122.771 121.223 -0.114 0.000 2.407 279 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 279 L C 0.854 177.804 176.870 0.133 0.000 1.110 279 L CA 0.136 54.997 54.840 0.034 0.000 0.863 279 L CB 0.114 42.215 42.059 0.069 0.000 1.207 279 L HN 0.630 nan 8.230 nan 0.000 0.454 280 Q N 2.626 122.506 119.800 0.134 0.000 2.212 280 Q HA 0.410 4.750 4.340 -0.000 0.000 0.238 280 Q C -0.292 175.816 176.000 0.179 0.000 0.955 280 Q CA -0.793 55.138 55.803 0.214 0.000 0.906 280 Q CB 1.092 29.960 28.738 0.217 0.000 1.215 280 Q HN 0.560 nan 8.270 nan 0.000 0.478 281 T N 1.810 116.477 114.554 0.188 0.000 2.794 281 T HA 0.112 4.462 4.350 -0.000 0.000 0.296 281 T C -0.066 174.736 174.700 0.169 0.000 0.949 281 T CA -0.364 61.825 62.100 0.149 0.000 1.101 281 T CB 0.460 69.400 68.868 0.120 0.000 0.905 281 T HN 0.305 nan 8.240 nan 0.000 0.516 282 K N 2.816 123.301 120.400 0.143 0.000 2.451 282 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 282 K C -1.182 175.559 176.600 0.235 0.000 1.020 282 K CA -0.193 56.186 56.287 0.153 0.000 1.008 282 K CB 0.244 32.797 32.500 0.087 0.000 0.917 282 K HN 0.559 nan 8.250 nan 0.000 0.478 283 Y N 4.556 124.905 120.300 0.083 0.000 2.327 283 Y HA 0.184 4.733 4.550 -0.000 0.000 0.325 283 Y C -0.005 175.950 175.900 0.091 0.000 0.999 283 Y CA -1.317 56.834 58.100 0.085 0.000 1.195 283 Y CB 1.223 39.740 38.460 0.097 0.000 1.132 283 Y HN 0.750 nan 8.280 nan 0.000 0.455 284 D N 3.731 124.189 120.400 0.097 0.000 2.178 284 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 284 D C 1.896 178.105 176.300 -0.152 0.000 0.980 284 D CA 1.590 55.576 54.000 -0.024 0.000 0.842 284 D CB 0.065 40.881 40.800 0.027 0.000 0.948 284 D HN 0.681 nan 8.370 nan 0.000 0.472 285 A N 0.198 122.741 122.820 -0.461 0.000 2.178 285 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 285 A C 1.974 179.500 177.584 -0.097 0.000 1.157 285 A CA 0.611 52.411 52.037 -0.395 0.000 0.689 285 A CB -0.458 18.135 19.000 -0.678 0.000 0.787 285 A HN 0.253 nan 8.150 nan 0.000 0.465 286 L N -0.974 120.173 121.223 -0.125 0.000 2.653 286 L HA 0.345 4.685 4.340 -0.000 0.000 0.231 286 L C 0.709 177.612 176.870 0.056 0.000 1.153 286 L CA 0.022 54.888 54.840 0.043 0.000 0.933 286 L CB -0.187 41.882 42.059 0.017 0.000 1.175 286 L HN 0.384 nan 8.230 nan 0.000 0.473 287 A N 0.487 123.413 122.820 0.177 0.000 2.401 287 A HA 0.770 5.090 4.320 -0.000 0.000 0.310 287 A C -0.941 176.776 177.584 0.222 0.000 1.075 287 A CA -0.540 51.619 52.037 0.203 0.000 0.746 287 A CB 2.066 21.105 19.000 0.065 0.000 1.277 287 A HN 0.019 nan 8.150 nan 0.000 0.425 288 K N 1.051 121.592 120.400 0.235 0.000 2.535 288 K HA 0.395 4.715 4.320 -0.000 0.000 0.250 288 K C -0.942 175.715 176.600 0.095 0.000 0.948 288 K CA -0.343 55.983 56.287 0.066 0.000 0.796 288 K CB 1.463 33.911 32.500 -0.087 0.000 1.216 288 K HN 0.674 nan 8.250 nan 0.000 0.432 289 K N 2.185 122.608 120.400 0.039 0.000 2.270 289 K HA 0.106 4.426 4.320 -0.000 0.000 0.276 289 K C -0.926 175.729 176.600 0.092 0.000 1.023 289 K CA -0.373 55.950 56.287 0.060 0.000 0.955 289 K CB 0.408 32.918 32.500 0.016 0.000 0.975 289 K HN 0.683 nan 8.250 nan 0.000 0.471 290 H N 3.630 122.709 119.070 0.014 0.000 2.741 290 H HA 0.298 4.854 4.556 -0.000 0.000 0.282 290 H C -1.087 174.236 175.328 -0.007 0.000 1.122 290 H CA -0.569 55.484 56.048 0.009 0.000 1.293 290 H CB 0.217 29.992 29.762 0.021 0.000 1.415 290 H HN 0.290 nan 8.280 nan 0.000 0.472 291 V N 2.286 122.044 119.914 -0.260 0.000 2.680 291 V HA 0.341 4.461 4.120 -0.000 0.000 0.309 291 V C 1.411 177.311 176.094 -0.324 0.000 1.052 291 V CA -0.977 61.176 62.300 -0.246 0.000 0.908 291 V CB 1.938 33.691 31.823 -0.116 0.000 1.001 291 V HN 0.734 nan 8.190 nan 0.000 0.431 292 E N 4.333 124.384 120.200 -0.247 0.000 2.170 292 E HA -0.342 4.008 4.350 -0.000 0.000 0.229 292 E C 1.597 178.118 176.600 -0.132 0.000 1.074 292 E CA 2.972 59.267 56.400 -0.176 0.000 0.930 292 E CB -0.385 29.257 29.700 -0.097 0.000 0.806 292 E HN 1.020 nan 8.360 nan 0.000 0.478 293 N N -0.168 118.476 118.700 -0.094 0.000 2.515 293 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 293 N C -0.502 174.976 175.510 -0.054 0.000 1.182 293 N CA 1.091 54.105 53.050 -0.060 0.000 0.879 293 N CB 0.236 38.697 38.487 -0.043 0.000 0.984 293 N HN 0.189 nan 8.380 nan 0.000 0.453 294 D N 0.326 120.678 120.400 -0.080 0.000 2.881 294 D HA 0.206 4.846 4.640 -0.000 0.000 0.238 294 D C -3.056 173.207 176.300 -0.061 0.000 1.368 294 D CA -1.018 52.952 54.000 -0.050 0.000 0.871 294 D CB 1.504 42.279 40.800 -0.041 0.000 1.516 294 D HN 0.037 nan 8.370 nan 0.000 0.544 295 P HA 0.316 nan 4.420 nan 0.000 0.276 295 P C 0.392 177.821 177.300 0.215 0.000 1.244 295 P CA -0.347 62.801 63.100 0.080 0.000 0.801 295 P CB 1.539 33.347 31.700 0.180 0.000 1.006 296 A N 2.278 125.357 122.820 0.431 0.000 2.021 296 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 296 A C 1.329 179.032 177.584 0.199 0.000 1.163 296 A CA 0.352 52.532 52.037 0.238 0.000 0.676 296 A CB -0.931 18.208 19.000 0.232 0.000 0.818 296 A HN 0.505 nan 8.150 nan 0.000 0.453 297 L N 0.884 122.219 121.223 0.186 0.000 2.601 297 L HA -0.035 4.304 4.340 -0.000 0.000 0.277 297 L C 0.575 177.506 176.870 0.102 0.000 1.219 297 L CA 0.603 55.512 54.840 0.114 0.000 0.915 297 L CB -0.283 41.841 42.059 0.108 0.000 1.160 297 L HN 0.613 nan 8.230 nan 0.000 0.494 298 N N -0.276 118.465 118.700 0.068 0.000 2.857 298 N HA -0.292 4.448 4.740 -0.000 0.000 0.242 298 N C 0.089 175.580 175.510 -0.032 0.000 0.983 298 N CA 0.858 53.920 53.050 0.020 0.000 0.934 298 N CB -1.277 37.217 38.487 0.011 0.000 1.115 298 N HN 0.718 nan 8.380 nan 0.000 0.593 299 H N 1.577 120.583 119.070 -0.108 0.000 2.975 299 H HA 0.155 4.711 4.556 -0.000 0.000 0.303 299 H C -0.101 174.974 175.328 -0.422 0.000 1.023 299 H CA 0.401 56.287 56.048 -0.270 0.000 1.473 299 H CB 0.494 30.052 29.762 -0.340 0.000 1.498 299 H HN 0.122 nan 8.280 nan 0.000 0.549 300 E N 5.038 124.706 120.200 -0.886 0.000 2.229 300 E HA 0.130 4.480 4.350 -0.000 0.000 0.283 300 E C -0.806 175.273 176.600 -0.869 0.000 1.030 300 E CA -0.371 55.635 56.400 -0.656 0.000 0.836 300 E CB 0.845 30.261 29.700 -0.474 0.000 1.068 300 E HN 0.427 nan 8.360 nan 0.000 0.401 301 F N 2.348 122.149 119.950 -0.247 0.000 2.436 301 F HA 0.274 4.801 4.527 -0.000 0.000 0.340 301 F C -0.345 175.391 175.800 -0.107 0.000 1.113 301 F CA -0.793 57.108 58.000 -0.165 0.000 1.022 301 F CB 0.668 39.675 39.000 0.011 0.000 1.128 301 F HN 0.359 nan 8.300 nan 0.000 0.466 302 Y N 2.665 123.115 120.300 0.249 0.000 2.320 302 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 302 Y C 0.144 176.136 175.900 0.153 0.000 1.055 302 Y CA -1.481 56.747 58.100 0.214 0.000 1.143 302 Y CB 1.118 39.699 38.460 0.202 0.000 1.193 302 Y HN 0.397 nan 8.280 nan 0.000 0.477 303 V N 0.038 120.127 119.914 0.291 0.000 3.130 303 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 303 V C -1.295 174.894 176.094 0.158 0.000 1.158 303 V CA -1.405 60.977 62.300 0.136 0.000 1.029 303 V CB 1.854 33.764 31.823 0.145 0.000 1.057 303 V HN 0.480 nan 8.190 nan 0.000 0.436 304 Y N 0.060 120.453 120.300 0.155 0.000 2.340 304 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 304 Y C 1.100 177.054 175.900 0.090 0.000 1.321 304 Y CA -1.182 56.982 58.100 0.107 0.000 1.433 304 Y CB 0.298 38.787 38.460 0.049 0.000 1.373 304 Y HN 0.695 nan 8.280 nan 0.000 0.538 305 E N 1.409 121.766 120.200 0.262 0.000 2.415 305 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 305 E C -0.593 176.051 176.600 0.073 0.000 0.995 305 E CA 0.290 56.785 56.400 0.157 0.000 0.915 305 E CB 0.235 30.005 29.700 0.116 0.000 0.951 305 E HN 0.326 nan 8.360 nan 0.000 0.449 306 N N 1.752 120.486 118.700 0.056 0.000 2.594 306 N HA 0.047 4.787 4.740 -0.000 0.000 0.280 306 N C -0.308 175.223 175.510 0.035 0.000 1.156 306 N CA -0.203 52.843 53.050 -0.008 0.000 0.831 306 N CB 1.088 39.565 38.487 -0.017 0.000 1.379 306 N HN 0.409 nan 8.380 nan 0.000 0.536 307 T N -0.497 114.073 114.554 0.027 0.000 2.969 307 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 307 T C 1.104 175.826 174.700 0.037 0.000 1.021 307 T CA 0.311 62.470 62.100 0.097 0.000 1.003 307 T CB 0.274 69.204 68.868 0.104 0.000 1.040 307 T HN 0.274 nan 8.240 nan 0.000 0.492 308 K N 1.117 121.482 120.400 -0.059 0.000 2.284 308 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 308 K C 1.519 177.933 176.600 -0.310 0.000 1.048 308 K CA 0.437 56.665 56.287 -0.097 0.000 0.987 308 K CB -0.118 32.358 32.500 -0.042 0.000 0.800 308 K HN 0.442 nan 8.250 nan 0.000 0.486 309 G N 3.087 111.629 108.800 -0.430 0.000 2.305 309 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 309 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 309 G C -0.729 174.026 174.900 -0.241 0.000 1.036 309 G CA 0.321 45.062 45.100 -0.600 0.000 0.887 309 G HN 0.318 nan 8.290 nan 0.000 0.505 310 E N -0.923 119.285 120.200 0.014 0.000 2.413 310 E HA 0.446 4.796 4.350 -0.000 0.000 0.263 310 E C 0.966 177.762 176.600 0.327 0.000 1.015 310 E CA 0.310 56.814 56.400 0.173 0.000 0.916 310 E CB 1.285 31.179 29.700 0.323 0.000 0.947 310 E HN 0.929 nan 8.360 nan 0.000 0.440 311 V N -0.570 119.410 119.914 0.111 0.000 3.113 311 V HA 0.484 4.603 4.120 -0.000 0.000 0.316 311 V C -0.017 175.700 176.094 -0.628 0.000 1.125 311 V CA -1.266 61.024 62.300 -0.017 0.000 1.026 311 V CB 1.681 33.536 31.823 0.055 0.000 1.080 311 V HN 0.573 nan 8.190 nan 0.000 0.444 312 K N 1.385 121.195 120.400 -0.983 0.000 2.295 312 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 312 K C 0.455 176.816 176.600 -0.399 0.000 1.011 312 K CA 0.109 55.732 56.287 -1.106 0.000 0.953 312 K CB 0.858 32.866 32.500 -0.820 0.000 0.956 312 K HN 1.119 nan 8.250 nan 0.000 0.477 313 S N 1.651 117.181 115.700 -0.283 0.000 2.572 313 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 313 S C 0.966 175.511 174.600 -0.092 0.000 1.341 313 S CA -0.077 58.041 58.200 -0.136 0.000 1.043 313 S CB 1.010 64.157 63.200 -0.089 0.000 0.887 313 S HN 0.983 nan 8.310 nan 0.000 0.516 314 G N 0.188 108.954 108.800 -0.058 0.000 2.148 314 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 314 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 314 G C -0.197 174.686 174.900 -0.028 0.000 0.981 314 G CA 0.286 45.365 45.100 -0.035 0.000 0.670 314 G HN 0.924 nan 8.290 nan 0.000 0.528 315 E N 1.328 121.508 120.200 -0.034 0.000 2.338 315 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 315 E C 0.858 177.447 176.600 -0.018 0.000 1.029 315 E CA 0.500 56.889 56.400 -0.017 0.000 0.872 315 E CB 0.614 30.310 29.700 -0.007 0.000 1.015 315 E HN 0.558 nan 8.360 nan 0.000 0.417 316 S N 3.470 119.159 115.700 -0.019 0.000 2.654 316 S HA 0.367 4.837 4.470 -0.000 0.000 0.283 316 S C 0.071 174.657 174.600 -0.024 0.000 1.180 316 S CA -0.414 57.774 58.200 -0.019 0.000 1.021 316 S CB 0.899 64.087 63.200 -0.020 0.000 1.018 316 S HN 0.702 nan 8.310 nan 0.000 0.532 317 N N -0.563 118.124 118.700 -0.022 0.000 2.756 317 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 317 N C -1.151 174.346 175.510 -0.022 0.000 1.062 317 N CA 0.600 53.633 53.050 -0.028 0.000 0.696 317 N CB -1.727 36.735 38.487 -0.041 0.000 0.946 317 N HN 0.574 nan 8.380 nan 0.000 0.548 318 V N 1.325 121.237 119.914 -0.004 0.000 2.364 318 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 318 V C 0.647 176.770 176.094 0.048 0.000 1.036 318 V CA -0.880 61.430 62.300 0.017 0.000 0.880 318 V CB 1.293 33.124 31.823 0.014 0.000 0.991 318 V HN 0.457 nan 8.190 nan 0.000 0.460 319 N N 4.213 122.966 118.700 0.087 0.000 2.415 319 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 319 N C 0.954 176.585 175.510 0.202 0.000 1.127 319 N CA -0.041 53.102 53.050 0.155 0.000 0.945 319 N CB 0.933 39.545 38.487 0.208 0.000 1.196 319 N HN 0.683 nan 8.380 nan 0.000 0.499 320 E N 2.031 122.324 120.200 0.155 0.000 2.478 320 E HA -0.060 4.290 4.350 -0.000 0.000 0.198 320 E C 1.120 177.844 176.600 0.208 0.000 1.046 320 E CA 0.322 56.810 56.400 0.147 0.000 0.870 320 E CB 0.186 29.948 29.700 0.105 0.000 0.818 320 E HN 0.670 nan 8.360 nan 0.000 0.527 321 A N 0.041 123.002 122.820 0.235 0.000 2.067 321 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 321 A C 1.201 178.781 177.584 -0.006 0.000 1.156 321 A CA 0.922 53.039 52.037 0.133 0.000 0.683 321 A CB -0.066 19.011 19.000 0.130 0.000 0.808 321 A HN 0.206 nan 8.150 nan 0.000 0.455 322 Y N -1.099 119.234 120.300 0.055 0.000 2.569 322 Y HA 0.512 5.062 4.550 -0.000 0.000 0.278 322 Y C 1.491 177.381 175.900 -0.015 0.000 1.130 322 Y CA -0.169 57.905 58.100 -0.043 0.000 1.280 322 Y CB -0.274 38.056 38.460 -0.216 0.000 1.379 322 Y HN 0.165 nan 8.280 nan 0.000 0.508 323 A N 0.874 123.789 122.820 0.159 0.000 2.320 323 A HA 0.399 4.719 4.320 -0.000 0.000 0.287 323 A C -0.402 177.111 177.584 -0.117 0.000 1.181 323 A CA -0.298 51.732 52.037 -0.012 0.000 0.831 323 A CB -0.210 18.791 19.000 0.000 0.000 1.102 323 A HN 0.347 nan 8.150 nan 0.000 0.513 324 N N 1.737 120.275 118.700 -0.269 0.000 2.908 324 N HA 0.146 4.886 4.740 -0.000 0.000 0.316 324 N C -0.679 174.564 175.510 -0.444 0.000 1.619 324 N CA -0.138 52.681 53.050 -0.386 0.000 1.045 324 N CB -0.050 38.069 38.487 -0.614 0.000 1.357 324 N HN 0.662 nan 8.380 nan 0.000 0.501 325 H N 0.133 119.048 119.070 -0.258 0.000 2.707 325 H HA 0.071 4.627 4.556 -0.000 0.000 0.359 325 H C 0.404 175.599 175.328 -0.222 0.000 1.113 325 H CA 0.497 56.364 56.048 -0.302 0.000 1.422 325 H CB 0.702 30.209 29.762 -0.424 0.000 1.443 325 H HN 0.070 nan 8.280 nan 0.000 0.591 326 T N 4.972 119.500 114.554 -0.044 0.000 2.831 326 T HA 0.107 4.457 4.350 -0.000 0.000 0.291 326 T C 0.832 175.486 174.700 -0.076 0.000 0.981 326 T CA 0.056 62.123 62.100 -0.054 0.000 1.174 326 T CB -0.246 68.601 68.868 -0.035 0.000 0.929 326 T HN 0.209 nan 8.240 nan 0.000 0.532 327 L N 3.864 125.031 121.223 -0.094 0.000 2.334 327 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 327 L C -0.180 176.590 176.870 -0.166 0.000 1.014 327 L CA -1.059 53.712 54.840 -0.115 0.000 0.815 327 L CB 1.716 43.729 42.059 -0.077 0.000 1.268 327 L HN 0.481 nan 8.230 nan 0.000 0.428 328 L N 4.239 125.367 121.223 -0.157 0.000 2.296 328 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 328 L C -0.928 175.834 176.870 -0.179 0.000 1.023 328 L CA -0.121 54.606 54.840 -0.189 0.000 0.812 328 L CB 1.116 43.117 42.059 -0.097 0.000 1.223 328 L HN 0.478 nan 8.230 nan 0.000 0.421 329 I N 6.021 126.399 120.570 -0.319 0.000 2.465 329 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 329 I C -0.462 175.647 176.117 -0.013 0.000 1.014 329 I CA -0.996 60.166 61.300 -0.230 0.000 1.093 329 I CB 2.079 39.746 38.000 -0.554 0.000 1.267 329 I HN 0.408 nan 8.210 nan 0.000 0.431 330 V N 2.750 122.778 119.914 0.190 0.000 2.667 330 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 330 V C -0.654 175.668 176.094 0.379 0.000 1.048 330 V CA -0.709 61.766 62.300 0.292 0.000 0.928 330 V CB 1.891 33.869 31.823 0.258 0.000 1.004 330 V HN 0.809 nan 8.190 nan 0.000 0.444 331 K N 1.844 122.420 120.400 0.294 0.000 2.345 331 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 331 K C -0.258 176.419 176.600 0.129 0.000 0.934 331 K CA 0.050 56.373 56.287 0.060 0.000 0.801 331 K CB 1.906 34.288 32.500 -0.196 0.000 1.137 331 K HN 1.315 nan 8.250 nan 0.000 0.424 332 G N 1.806 110.705 108.800 0.166 0.000 2.606 332 G HA2 0.252 4.212 3.960 -0.000 0.000 0.300 332 G HA3 0.252 4.212 3.960 -0.000 0.000 0.300 332 G C -1.826 173.081 174.900 0.011 0.000 1.360 332 G CA -0.632 44.390 45.100 -0.130 0.000 0.783 332 G HN 0.510 nan 8.290 nan 0.000 0.484 333 D N 0.131 120.438 120.400 -0.156 0.000 2.280 333 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 333 D C -1.272 175.140 176.300 0.187 0.000 1.082 333 D CA 0.075 54.098 54.000 0.038 0.000 0.834 333 D CB 1.845 42.625 40.800 -0.033 0.000 1.100 333 D HN 0.319 nan 8.370 nan 0.000 0.486 334 Y N 1.397 121.860 120.300 0.270 0.000 2.352 334 Y HA 0.422 4.972 4.550 -0.000 0.000 0.339 334 Y C -0.678 175.382 175.900 0.267 0.000 0.992 334 Y CA -0.334 57.986 58.100 0.367 0.000 1.100 334 Y CB 1.411 40.136 38.460 0.442 0.000 1.192 334 Y HN 0.126 nan 8.280 nan 0.000 0.458 335 T N 7.380 121.723 114.554 -0.351 0.000 2.829 335 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 335 T C -1.625 172.844 174.700 -0.384 0.000 0.999 335 T CA -0.448 61.499 62.100 -0.256 0.000 0.983 335 T CB 0.686 69.472 68.868 -0.137 0.000 0.968 335 T HN 0.553 nan 8.240 nan 0.000 0.446 336 Y N 1.107 121.224 120.300 -0.305 0.000 2.588 336 Y HA 0.847 5.397 4.550 -0.000 0.000 0.343 336 Y C -1.778 174.116 175.900 -0.009 0.000 1.065 336 Y CA -2.095 55.930 58.100 -0.126 0.000 1.038 336 Y CB 1.061 39.538 38.460 0.028 0.000 1.297 336 Y HN 0.479 nan 8.280 nan 0.000 0.467 337 L N 4.345 125.635 121.223 0.113 0.000 2.345 337 L HA 0.704 5.043 4.340 -0.000 0.000 0.274 337 L C -2.968 174.008 176.870 0.176 0.000 0.999 337 L CA -2.584 52.274 54.840 0.029 0.000 0.849 337 L CB 1.467 43.544 42.059 0.030 0.000 1.220 337 L HN 0.459 nan 8.230 nan 0.000 0.422 338 P HA 0.181 nan 4.420 nan 0.000 0.269 338 P C -0.819 176.567 177.300 0.143 0.000 1.209 338 P CA 0.114 63.347 63.100 0.222 0.000 0.776 338 P CB 0.333 32.122 31.700 0.147 0.000 0.876 339 Q N 1.959 121.850 119.800 0.150 0.000 2.264 339 Q HA 0.322 4.662 4.340 -0.000 0.000 0.296 339 Q C 1.426 177.465 176.000 0.065 0.000 1.103 339 Q CA 0.636 56.493 55.803 0.090 0.000 0.967 339 Q CB -1.549 27.236 28.738 0.078 0.000 1.090 339 Q HN 0.942 nan 8.270 nan 0.000 0.379 340 G N 0.222 109.049 108.800 0.045 0.000 2.217 340 G HA2 0.142 4.102 3.960 -0.000 0.000 0.246 340 G HA3 0.142 4.102 3.960 -0.000 0.000 0.246 340 G C 0.705 175.618 174.900 0.021 0.000 0.990 340 G CA 0.402 45.520 45.100 0.030 0.000 0.627 340 G HN 2.184 nan 8.290 nan 0.000 0.522 341 A N 0.047 122.880 122.820 0.022 0.000 2.407 341 A HA 0.721 5.041 4.320 -0.000 0.000 0.248 341 A C 1.437 179.017 177.584 -0.007 0.000 1.082 341 A CA 1.614 53.653 52.037 0.003 0.000 0.785 341 A CB 0.525 19.518 19.000 -0.011 0.000 1.020 341 A HN 1.618 nan 8.150 nan 0.000 0.489 342 K N 0.748 121.140 120.400 -0.013 0.000 2.243 342 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 342 K C 0.451 177.035 176.600 -0.026 0.000 1.051 342 K CA 1.403 57.680 56.287 -0.015 0.000 0.970 342 K CB -0.122 32.370 32.500 -0.013 0.000 0.755 342 K HN 0.804 nan 8.250 nan 0.000 0.465 343 E N 0.049 120.224 120.200 -0.040 0.000 2.312 343 E HA 0.320 4.670 4.350 -0.000 0.000 0.267 343 E C -0.821 175.723 176.600 -0.093 0.000 0.894 343 E CA -0.527 55.839 56.400 -0.057 0.000 0.773 343 E CB 1.825 31.491 29.700 -0.057 0.000 1.241 343 E HN 0.388 nan 8.360 nan 0.000 0.432 344 S N 1.060 116.695 115.700 -0.108 0.000 2.652 344 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 344 S C 0.318 174.780 174.600 -0.231 0.000 1.243 344 S CA -0.649 57.445 58.200 -0.177 0.000 0.999 344 S CB 0.503 63.621 63.200 -0.137 0.000 0.973 344 S HN 0.419 nan 8.310 nan 0.000 0.544 345 I N 1.279 121.609 120.570 -0.401 0.000 2.418 345 I HA 0.296 4.465 4.170 -0.000 0.000 0.287 345 I C -0.387 175.585 176.117 -0.242 0.000 1.008 345 I CA -0.455 60.616 61.300 -0.382 0.000 1.104 345 I CB 2.127 39.744 38.000 -0.639 0.000 1.264 345 I HN 0.589 nan 8.210 nan 0.000 0.438 346 T N 6.015 120.521 114.554 -0.080 0.000 2.758 346 T HA 0.339 4.688 4.350 -0.000 0.000 0.285 346 T C -0.250 174.506 174.700 0.094 0.000 0.981 346 T CA -0.787 61.324 62.100 0.019 0.000 0.965 346 T CB 0.734 69.602 68.868 -0.000 0.000 0.927 346 T HN 0.275 nan 8.240 nan 0.000 0.448 347 K N 3.900 124.423 120.400 0.205 0.000 2.263 347 K HA 0.349 4.669 4.320 -0.000 0.000 0.272 347 K C 0.158 176.848 176.600 0.150 0.000 1.033 347 K CA -0.420 55.977 56.287 0.184 0.000 0.884 347 K CB 1.604 34.252 32.500 0.247 0.000 1.107 347 K HN 0.644 nan 8.250 nan 0.000 0.460 348 E N 1.612 121.862 120.200 0.083 0.000 2.349 348 E HA 0.131 4.481 4.350 -0.000 0.000 0.265 348 E C -0.128 176.489 176.600 0.028 0.000 1.064 348 E CA -0.609 55.822 56.400 0.050 0.000 0.886 348 E CB 0.480 30.194 29.700 0.024 0.000 1.036 348 E HN 0.371 nan 8.360 nan 0.000 0.413 349 N N 0.193 118.886 118.700 -0.011 0.000 2.727 349 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 349 N C -1.000 174.407 175.510 -0.172 0.000 1.048 349 N CA 0.429 53.418 53.050 -0.102 0.000 0.714 349 N CB -1.925 36.530 38.487 -0.052 0.000 0.959 349 N HN 0.349 nan 8.380 nan 0.000 0.544 350 C N 0.894 120.151 119.300 -0.071 0.000 2.637 350 C HA 0.269 4.729 4.460 -0.000 0.000 0.418 350 C C 0.958 175.793 174.990 -0.258 0.000 1.319 350 C CA -0.314 58.641 59.018 -0.107 0.000 1.949 350 C CB -0.802 26.968 27.740 0.050 0.000 2.639 350 C HN 0.245 nan 8.230 nan 0.000 0.594 351 Y N 1.092 121.257 120.300 -0.224 0.000 2.387 351 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 351 Y C -0.221 175.382 175.900 -0.494 0.000 1.067 351 Y CA -0.321 57.680 58.100 -0.165 0.000 1.114 351 Y CB 0.807 39.197 38.460 -0.115 0.000 1.208 351 Y HN 0.594 nan 8.280 nan 0.000 0.458 352 Y N 1.163 121.568 120.300 0.174 0.000 2.329 352 Y HA 0.688 5.238 4.550 -0.000 0.000 0.328 352 Y C -0.219 175.733 175.900 0.086 0.000 0.992 352 Y CA -1.250 56.900 58.100 0.083 0.000 1.151 352 Y CB 1.468 39.911 38.460 -0.028 0.000 1.150 352 Y HN 0.654 nan 8.280 nan 0.000 0.450 353 A N 4.494 127.446 122.820 0.219 0.000 2.317 353 A HA 0.882 5.202 4.320 -0.000 0.000 0.327 353 A C -1.103 176.551 177.584 0.117 0.000 1.178 353 A CA -0.606 51.510 52.037 0.131 0.000 0.817 353 A CB 0.667 19.755 19.000 0.147 0.000 1.189 353 A HN 0.568 nan 8.150 nan 0.000 0.489 354 I N 3.150 123.729 120.570 0.015 0.000 2.466 354 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 354 I C -2.604 173.405 176.117 -0.180 0.000 1.026 354 I CA -2.689 58.574 61.300 -0.061 0.000 1.078 354 I CB 1.746 39.720 38.000 -0.043 0.000 1.249 354 I HN 0.343 nan 8.210 nan 0.000 0.429 355 P HA 0.162 nan 4.420 nan 0.000 0.281 355 P C -0.212 176.995 177.300 -0.155 0.000 1.286 355 P CA -0.241 62.658 63.100 -0.336 0.000 0.772 355 P CB 0.681 32.038 31.700 -0.572 0.000 0.862 356 V N 4.074 123.933 119.914 -0.091 0.000 2.479 356 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 356 V C 1.723 177.810 176.094 -0.011 0.000 1.031 356 V CA 1.414 63.669 62.300 -0.075 0.000 1.038 356 V CB -0.349 31.378 31.823 -0.160 0.000 0.981 356 V HN 0.997 nan 8.190 nan 0.000 0.478 357 G N 3.604 112.423 108.800 0.032 0.000 2.159 357 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 357 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 357 G C 0.860 175.623 174.900 -0.229 0.000 0.977 357 G CA 0.562 45.707 45.100 0.076 0.000 0.652 357 G HN 0.842 nan 8.290 nan 0.000 0.531 358 E N 0.005 120.044 120.200 -0.268 0.000 2.118 358 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 358 E C 0.820 177.229 176.600 -0.317 0.000 0.992 358 E CA 1.621 57.767 56.400 -0.425 0.000 0.804 358 E CB 0.042 29.594 29.700 -0.247 0.000 0.741 358 E HN 0.445 nan 8.360 nan 0.000 0.458 359 E N -0.209 119.876 120.200 -0.192 0.000 2.274 359 E HA 0.375 4.724 4.350 -0.000 0.000 0.269 359 E C -1.882 174.647 176.600 -0.120 0.000 0.891 359 E CA -0.698 55.614 56.400 -0.148 0.000 0.784 359 E CB 2.080 31.710 29.700 -0.116 0.000 1.225 359 E HN 0.023 nan 8.360 nan 0.000 0.412 360 V N 2.784 122.611 119.914 -0.145 0.000 3.001 360 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 360 V C -0.597 175.375 176.094 -0.204 0.000 1.099 360 V CA -0.691 61.499 62.300 -0.183 0.000 0.989 360 V CB 2.652 34.300 31.823 -0.292 0.000 1.040 360 V HN 0.786 nan 8.190 nan 0.000 0.434 361 T N 4.424 118.855 114.554 -0.204 0.000 2.815 361 T HA 0.581 4.931 4.350 -0.000 0.000 0.289 361 T C -0.382 174.170 174.700 -0.247 0.000 1.000 361 T CA -0.113 61.869 62.100 -0.195 0.000 0.958 361 T CB 0.504 69.292 68.868 -0.132 0.000 0.944 361 T HN 0.360 nan 8.240 nan 0.000 0.442 362 I N 2.607 123.001 120.570 -0.293 0.000 2.365 362 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 362 I C 0.914 176.928 176.117 -0.172 0.000 1.004 362 I CA -0.124 60.993 61.300 -0.305 0.000 1.311 362 I CB 0.699 38.452 38.000 -0.412 0.000 1.401 362 I HN 0.766 nan 8.210 nan 0.000 0.491 363 D N 4.373 124.701 120.400 -0.121 0.000 3.046 363 D HA -0.192 4.448 4.640 -0.000 0.000 0.210 363 D C 1.160 177.423 176.300 -0.062 0.000 1.124 363 D CA 1.323 55.284 54.000 -0.066 0.000 0.986 363 D CB -0.413 40.358 40.800 -0.049 0.000 1.118 363 D HN 1.177 nan 8.370 nan 0.000 0.416 364 G N -0.821 107.932 108.800 -0.078 0.000 2.153 364 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.252 364 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.252 364 G C 0.809 175.672 174.900 -0.062 0.000 0.994 364 G CA 1.808 46.869 45.100 -0.065 0.000 0.698 364 G HN 0.855 nan 8.290 nan 0.000 0.521 365 T N -3.298 111.212 114.554 -0.073 0.000 3.028 365 T HA 0.431 4.781 4.350 -0.000 0.000 0.262 365 T C 0.266 174.920 174.700 -0.076 0.000 0.916 365 T CA 0.776 62.837 62.100 -0.065 0.000 0.873 365 T CB 0.480 69.318 68.868 -0.050 0.000 1.232 365 T HN 0.985 nan 8.240 nan 0.000 0.529 366 E N 1.270 121.408 120.200 -0.103 0.000 2.256 366 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 366 E C -1.661 174.852 176.600 -0.144 0.000 0.877 366 E CA -1.138 55.195 56.400 -0.111 0.000 0.757 366 E CB 1.894 31.530 29.700 -0.107 0.000 1.183 366 E HN 0.080 nan 8.360 nan 0.000 0.418 367 K N 2.750 123.079 120.400 -0.118 0.000 2.234 367 K HA 0.435 4.755 4.320 -0.000 0.000 0.277 367 K C -0.535 175.992 176.600 -0.121 0.000 1.038 367 K CA -0.482 55.730 56.287 -0.124 0.000 0.888 367 K CB 1.302 33.747 32.500 -0.091 0.000 1.091 367 K HN 0.328 nan 8.250 nan 0.000 0.467 368 R N 0.846 121.254 120.500 -0.152 0.000 2.670 368 R HA 0.316 4.655 4.340 -0.000 0.000 0.289 368 R C -0.672 175.568 176.300 -0.100 0.000 0.965 368 R CA -0.570 55.466 56.100 -0.106 0.000 0.899 368 R CB 2.029 32.277 30.300 -0.087 0.000 1.173 368 R HN 0.749 nan 8.270 nan 0.000 0.456 369 S N 1.268 116.918 115.700 -0.083 0.000 2.608 369 S HA 0.307 4.776 4.470 -0.000 0.000 0.291 369 S C -0.334 174.161 174.600 -0.176 0.000 1.146 369 S CA -0.703 57.418 58.200 -0.132 0.000 1.043 369 S CB 1.097 64.235 63.200 -0.104 0.000 1.037 369 S HN 0.671 nan 8.310 nan 0.000 0.520 370 K N 0.547 120.715 120.400 -0.387 0.000 3.035 370 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 370 K C 0.014 176.344 176.600 -0.449 0.000 1.024 370 K CA 0.772 56.654 56.287 -0.675 0.000 0.748 370 K CB -1.944 30.425 32.500 -0.218 0.000 1.247 370 K HN 0.691 nan 8.250 nan 0.000 0.482 371 F N 0.426 120.094 119.950 -0.470 0.000 2.206 371 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 371 F C 1.108 176.866 175.800 -0.069 0.000 1.090 371 F CA 1.324 59.198 58.000 -0.210 0.000 1.323 371 F CB 0.150 39.049 39.000 -0.168 0.000 1.028 371 F HN 0.247 nan 8.300 nan 0.000 0.492 372 Y N -1.654 118.712 120.300 0.110 0.000 2.896 372 Y HA -0.338 4.212 4.550 -0.000 0.000 0.464 372 Y C 0.212 176.150 175.900 0.064 0.000 1.198 372 Y CA 0.073 58.179 58.100 0.011 0.000 2.486 372 Y CB -1.762 36.669 38.460 -0.048 0.000 1.234 372 Y HN -0.313 nan 8.280 nan 0.000 0.634 373 V N 2.610 122.631 119.914 0.177 0.000 2.328 373 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 373 V C -0.199 176.023 176.094 0.213 0.000 1.021 373 V CA -0.540 61.807 62.300 0.079 0.000 0.838 373 V CB 1.160 32.958 31.823 -0.042 0.000 0.999 373 V HN 0.412 nan 8.190 nan 0.000 0.447 374 Q N 3.674 123.731 119.800 0.428 0.000 2.433 374 Q HA 0.549 4.888 4.340 -0.000 0.000 0.279 374 Q C -0.297 176.113 176.000 0.683 0.000 1.105 374 Q CA -1.050 55.018 55.803 0.442 0.000 0.815 374 Q CB 2.826 31.733 28.738 0.281 0.000 1.403 374 Q HN 0.809 nan 8.270 nan 0.000 0.435 375 R N 0.930 121.751 120.500 0.534 0.000 2.679 375 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 375 R C -0.186 176.340 176.300 0.377 0.000 1.044 375 R CA 0.027 56.364 56.100 0.394 0.000 1.105 375 R CB 0.085 30.488 30.300 0.171 0.000 0.989 375 R HN 0.823 nan 8.270 nan 0.000 0.447 376 N N -0.041 118.820 118.700 0.267 0.000 2.741 376 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 376 N C -1.803 173.885 175.510 0.297 0.000 1.115 376 N CA 1.151 54.272 53.050 0.119 0.000 0.724 376 N CB -1.163 36.908 38.487 -0.695 0.000 1.090 376 N HN 0.634 nan 8.380 nan 0.000 0.558 377 Y N -0.160 120.513 120.300 0.621 0.000 2.509 377 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 377 Y C 0.642 176.622 175.900 0.132 0.000 1.038 377 Y CA -0.756 57.561 58.100 0.363 0.000 1.089 377 Y CB 1.432 40.012 38.460 0.199 0.000 1.241 377 Y HN -0.208 nan 8.280 nan 0.000 0.468 378 K N 2.331 122.745 120.400 0.023 0.000 2.213 378 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 378 K C -1.744 174.772 176.600 -0.140 0.000 1.002 378 K CA -0.728 55.459 56.287 -0.166 0.000 0.868 378 K CB 1.151 33.457 32.500 -0.324 0.000 1.093 378 K HN 0.555 nan 8.250 nan 0.000 0.454 379 Y N 1.514 121.817 120.300 0.005 0.000 2.335 379 Y HA 0.169 4.719 4.550 -0.000 0.000 0.339 379 Y C -0.068 175.825 175.900 -0.010 0.000 0.987 379 Y CA -0.639 57.471 58.100 0.017 0.000 1.140 379 Y CB 1.301 39.795 38.460 0.057 0.000 1.173 379 Y HN 0.469 nan 8.280 nan 0.000 0.486 380 E N 4.456 124.695 120.200 0.065 0.000 2.102 380 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 380 E C -0.993 175.631 176.600 0.039 0.000 0.894 380 E CA -0.235 56.187 56.400 0.037 0.000 0.746 380 E CB 1.294 30.988 29.700 -0.010 0.000 1.129 380 E HN 0.517 nan 8.360 nan 0.000 0.416 381 I N 2.309 122.912 120.570 0.054 0.000 2.315 381 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 381 I C 0.033 176.158 176.117 0.013 0.000 1.006 381 I CA -0.555 60.767 61.300 0.036 0.000 1.265 381 I CB 1.482 39.509 38.000 0.044 0.000 1.387 381 I HN 0.348 nan 8.210 nan 0.000 0.475 382 S N 8.146 123.841 115.700 -0.007 0.000 2.456 382 S HA 0.646 5.116 4.470 -0.000 0.000 0.316 382 S C -0.786 173.789 174.600 -0.041 0.000 1.089 382 S CA -0.657 57.531 58.200 -0.021 0.000 1.101 382 S CB 0.555 63.742 63.200 -0.022 0.000 0.995 382 S HN 0.477 nan 8.310 nan 0.000 0.468 383 L N 4.058 125.244 121.223 -0.061 0.000 2.329 383 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 383 L C -0.213 176.574 176.870 -0.138 0.000 1.014 383 L CA -0.715 54.059 54.840 -0.111 0.000 0.814 383 L CB 2.241 44.205 42.059 -0.159 0.000 1.257 383 L HN 0.566 nan 8.230 nan 0.000 0.424 384 T N 3.841 118.306 114.554 -0.149 0.000 2.864 384 T HA 0.439 4.788 4.350 -0.000 0.000 0.310 384 T C -0.048 174.521 174.700 -0.218 0.000 1.040 384 T CA -0.414 61.599 62.100 -0.145 0.000 0.977 384 T CB 0.793 69.613 68.868 -0.080 0.000 0.976 384 T HN 0.171 nan 8.240 nan 0.000 0.459 385 I N 5.493 125.868 120.570 -0.324 0.000 2.379 385 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 385 I C 1.294 177.311 176.117 -0.165 0.000 1.063 385 I CA -0.284 60.737 61.300 -0.465 0.000 1.351 385 I CB 0.313 37.809 38.000 -0.841 0.000 1.410 385 I HN 0.729 nan 8.210 nan 0.000 0.505 386 I N 2.793 123.279 120.570 -0.141 0.000 4.009 386 I HA 0.657 4.827 4.170 -0.000 0.000 0.331 386 I C 0.452 176.605 176.117 0.060 0.000 1.462 386 I CA -0.187 61.125 61.300 0.021 0.000 1.117 386 I CB 0.639 38.645 38.000 0.010 0.000 1.091 386 I HN 0.530 nan 8.210 nan 0.000 0.410 387 G N 1.178 109.784 108.800 -0.324 0.000 2.356 387 G HA2 0.390 4.350 3.960 -0.000 0.000 0.294 387 G HA3 0.390 4.350 3.960 -0.000 0.000 0.294 387 G C -3.478 170.785 174.900 -1.062 0.000 1.423 387 G CA -0.840 43.924 45.100 -0.561 0.000 0.806 387 G HN -0.146 nan 8.290 nan 0.000 0.527 388 P HA 0.408 nan 4.420 nan 0.000 0.272 388 P C 0.606 177.738 177.300 -0.280 0.000 1.223 388 P CA 0.318 63.187 63.100 -0.385 0.000 0.784 388 P CB 1.257 32.876 31.700 -0.136 0.000 0.923 389 G N 0.450 109.017 108.800 -0.388 0.000 2.606 389 G HA2 0.385 4.345 3.960 -0.000 0.000 0.262 389 G HA3 0.385 4.345 3.960 -0.000 0.000 0.262 389 G C -0.498 174.168 174.900 -0.390 0.000 1.394 389 G CA -0.402 44.213 45.100 -0.808 0.000 1.044 389 G HN 0.499 nan 8.290 nan 0.000 0.553 390 S N -1.537 113.959 115.700 -0.340 0.000 2.586 390 S HA 0.178 4.648 4.470 -0.000 0.000 0.274 390 S C 1.158 175.737 174.600 -0.035 0.000 1.281 390 S CA -0.217 57.885 58.200 -0.163 0.000 1.035 390 S CB 1.124 64.224 63.200 -0.167 0.000 0.962 390 S HN 0.528 nan 8.310 nan 0.000 0.512 391 E N 1.978 122.163 120.200 -0.025 0.000 2.268 391 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 391 E C 0.473 177.124 176.600 0.086 0.000 0.995 391 E CA 0.820 57.246 56.400 0.044 0.000 0.836 391 E CB -0.129 29.570 29.700 -0.001 0.000 0.763 391 E HN 0.714 nan 8.360 nan 0.000 0.491 392 I N -4.276 116.244 120.570 -0.083 0.000 2.689 392 I HA 0.340 4.510 4.170 -0.000 0.000 0.299 392 I C -2.249 173.469 176.117 -0.665 0.000 1.059 392 I CA -2.654 58.421 61.300 -0.375 0.000 1.055 392 I CB 2.399 40.211 38.000 -0.313 0.000 1.243 392 I HN -0.302 nan 8.210 nan 0.000 0.425 393 P HA -0.078 nan 4.420 nan 0.000 0.220 393 P C 0.619 177.543 177.300 -0.627 0.000 1.152 393 P CA 1.383 63.727 63.100 -1.259 0.000 0.812 393 P CB 0.051 30.623 31.700 -1.879 0.000 0.792 394 Y N -0.584 119.509 120.300 -0.344 0.000 2.507 394 Y HA 0.342 4.892 4.550 -0.000 0.000 0.254 394 Y C 0.375 176.064 175.900 -0.352 0.000 1.171 394 Y CA -0.977 57.013 58.100 -0.184 0.000 1.238 394 Y CB 0.029 38.391 38.460 -0.165 0.000 1.148 394 Y HN -0.093 nan 8.280 nan 0.000 0.525 395 D N 0.468 120.652 120.400 -0.360 0.000 2.819 395 D HA 0.306 4.946 4.640 -0.000 0.000 0.232 395 D C -2.800 173.160 176.300 -0.567 0.000 1.160 395 D CA -1.324 52.325 54.000 -0.585 0.000 0.858 395 D CB 3.378 43.965 40.800 -0.356 0.000 1.610 395 D HN -0.128 nan 8.370 nan 0.000 0.481 399 S N 1.858 117.530 115.700 -0.047 0.000 2.454 399 S HA 0.408 4.878 4.470 -0.000 0.000 0.306 399 S C 1.263 175.846 174.600 -0.028 0.000 1.100 399 S CA 0.213 58.398 58.200 -0.025 0.000 1.087 399 S CB 2.128 65.314 63.200 -0.023 0.000 1.019 399 S HN 0.443 nan 8.310 nan 0.000 0.480 400 T N -0.015 114.548 114.554 0.015 0.000 2.915 400 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 400 T C 0.654 175.393 174.700 0.065 0.000 1.071 400 T CA 0.632 62.760 62.100 0.047 0.000 1.132 400 T CB -0.448 68.490 68.868 0.118 0.000 0.878 400 T HN 0.619 nan 8.240 nan 0.000 0.479 401 N N 0.561 119.283 118.700 0.037 0.000 2.708 401 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 401 N C -0.647 174.889 175.510 0.043 0.000 1.097 401 N CA 0.856 53.920 53.050 0.023 0.000 0.710 401 N CB -1.723 36.739 38.487 -0.042 0.000 1.032 401 N HN 0.597 nan 8.380 nan 0.000 0.551 402 V N -0.930 119.014 119.914 0.050 0.000 2.841 402 V HA 0.690 4.809 4.120 -0.000 0.000 0.310 402 V C -0.776 175.303 176.094 -0.026 0.000 1.090 402 V CA -0.549 61.728 62.300 -0.039 0.000 0.930 402 V CB 2.331 34.141 31.823 -0.021 0.000 1.014 402 V HN 0.195 nan 8.190 nan 0.000 0.425 403 S N 4.770 120.433 115.700 -0.062 0.000 2.454 403 S HA 0.897 5.367 4.470 -0.000 0.000 0.306 403 S C -0.440 174.128 174.600 -0.054 0.000 1.100 403 S CA 0.170 58.343 58.200 -0.044 0.000 1.087 403 S CB 1.248 64.422 63.200 -0.043 0.000 1.019 403 S HN 1.682 nan 8.310 nan 0.000 0.480 404 A N 3.148 125.943 122.820 -0.041 0.000 2.355 404 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 404 A C -0.399 177.160 177.584 -0.042 0.000 1.094 404 A CA -0.701 51.309 52.037 -0.044 0.000 0.764 404 A CB 1.800 20.777 19.000 -0.038 0.000 1.230 404 A HN 0.818 nan 8.150 nan 0.000 0.448 405 S N 1.174 116.850 115.700 -0.039 0.000 2.502 405 S HA 0.646 5.116 4.470 -0.000 0.000 0.304 405 S C -1.206 173.375 174.600 -0.032 0.000 1.097 405 S CA -0.404 57.772 58.200 -0.040 0.000 1.045 405 S CB 1.020 64.196 63.200 -0.040 0.000 1.019 405 S HN 0.953 nan 8.310 nan 0.000 0.481 406 V N 3.923 123.815 119.914 -0.036 0.000 2.376 406 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 406 V C 0.014 176.073 176.094 -0.059 0.000 1.015 406 V CA -0.941 61.349 62.300 -0.016 0.000 0.834 406 V CB 1.407 33.244 31.823 0.023 0.000 1.001 406 V HN 0.712 nan 8.190 nan 0.000 0.428 407 K N 4.151 124.514 120.400 -0.063 0.000 2.201 407 K HA 0.683 5.003 4.320 -0.000 0.000 0.278 407 K C -0.830 175.667 176.600 -0.171 0.000 1.027 407 K CA -0.296 55.925 56.287 -0.109 0.000 0.909 407 K CB 1.476 33.930 32.500 -0.076 0.000 1.062 407 K HN 0.543 nan 8.250 nan 0.000 0.465 408 V N 4.662 124.413 119.914 -0.271 0.000 2.487 408 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 408 V C -0.629 175.332 176.094 -0.222 0.000 1.028 408 V CA -0.784 61.270 62.300 -0.411 0.000 0.860 408 V CB 1.806 33.197 31.823 -0.720 0.000 0.991 408 V HN 0.867 nan 8.190 nan 0.000 0.427 409 E N 5.722 125.871 120.200 -0.084 0.000 2.222 409 E HA 0.448 4.798 4.350 -0.000 0.000 0.267 409 E C -2.742 174.011 176.600 0.255 0.000 0.884 409 E CA -2.291 54.140 56.400 0.052 0.000 0.764 409 E CB 2.381 32.090 29.700 0.015 0.000 1.169 409 E HN 0.341 nan 8.360 nan 0.000 0.413 410 P HA -0.087 nan 4.420 nan 0.000 0.266 410 P C 0.157 177.650 177.300 0.321 0.000 1.195 410 P CA -0.122 63.176 63.100 0.331 0.000 0.768 410 P CB 0.576 32.453 31.700 0.295 0.000 0.838 411 W N 3.650 125.005 121.300 0.091 0.000 1.395 411 W HA 0.156 4.816 4.660 -0.000 0.000 0.451 411 W C 0.180 176.707 176.519 0.012 0.000 0.619 411 W CA -0.544 56.825 57.345 0.041 0.000 2.212 411 W CB -1.593 27.868 29.460 0.001 0.000 1.537 411 W HN 0.363 nan 8.180 nan 0.000 0.275 412 N N 0.000 118.875 118.700 0.291 0.000 1.763 412 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 412 N CA 0.000 53.152 53.050 0.170 0.000 0.885 412 N CB 0.000 38.580 38.487 0.156 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667