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 3d2e_1_D DATA FIRST_RESID 4 DATA SEQUENCE AAAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVALNP QNTVFDAKRL IGRKFGDPVV QSDXKHWPFQ VINDGDKPKV DATA SEQUENCE QVSYKGETKA FYPEEISSXV LTKXKEIAEA YLGYPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDRTGKGER NVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVNHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQASLE IDSLFEGIDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD LVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILXG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.006 0.000 1.274 4 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 4 A CB 0.000 18.825 19.000 -0.292 0.000 0.831 5 A N 0.836 123.730 122.820 0.125 0.000 2.363 5 A HA 0.749 5.069 4.320 0.000 0.000 0.270 5 A C 0.539 178.203 177.584 0.133 0.000 1.121 5 A CA 0.485 52.611 52.037 0.149 0.000 0.800 5 A CB 0.150 19.273 19.000 0.204 0.000 1.052 5 A HN 1.897 nan 8.150 nan 0.000 0.493 6 A N 1.972 124.842 122.820 0.083 0.000 2.286 6 A HA 0.691 5.011 4.320 0.000 0.000 0.286 6 A C 0.250 177.870 177.584 0.060 0.000 1.097 6 A CA -0.348 51.726 52.037 0.061 0.000 0.821 6 A CB 0.061 19.081 19.000 0.033 0.000 1.076 6 A HN 1.337 nan 8.150 nan 0.000 0.490 7 I N -1.858 118.738 120.570 0.043 0.000 2.910 7 I HA 0.871 5.041 4.170 0.000 0.000 0.310 7 I C 0.220 176.347 176.117 0.016 0.000 1.043 7 I CA -1.076 60.242 61.300 0.031 0.000 1.053 7 I CB 2.287 40.302 38.000 0.026 0.000 1.242 7 I HN 0.595 nan 8.210 nan 0.000 0.452 8 G N 3.624 112.428 108.800 0.007 0.000 2.530 8 G HA2 0.733 4.693 3.960 0.000 0.000 0.316 8 G HA3 0.733 4.693 3.960 0.000 0.000 0.316 8 G C -1.082 173.818 174.900 0.000 0.000 1.298 8 G CA -0.638 44.463 45.100 0.001 0.000 0.948 8 G HN 0.577 nan 8.290 nan 0.000 0.486 9 I N 1.905 122.476 120.570 0.001 0.000 2.439 9 I HA 0.179 4.349 4.170 0.000 0.000 0.285 9 I C -1.035 175.082 176.117 0.000 0.000 1.021 9 I CA -0.823 60.479 61.300 0.003 0.000 1.091 9 I CB 2.324 40.327 38.000 0.005 0.000 1.242 9 I HN 0.338 nan 8.210 nan 0.000 0.439 10 D N 7.675 128.079 120.400 0.007 0.000 2.374 10 D HA 0.122 4.762 4.640 0.000 0.000 0.240 10 D C -0.369 175.941 176.300 0.016 0.000 1.229 10 D CA 0.034 54.038 54.000 0.006 0.000 0.895 10 D CB 0.806 41.618 40.800 0.020 0.000 1.046 10 D HN 0.396 nan 8.370 nan 0.000 0.498 11 L N 4.532 125.756 121.223 0.002 0.000 2.375 11 L HA 0.377 4.717 4.340 0.000 0.000 0.276 11 L C 0.757 177.638 176.870 0.018 0.000 1.162 11 L CA -0.429 54.420 54.840 0.016 0.000 0.991 11 L CB 0.099 42.167 42.059 0.015 0.000 1.315 11 L HN 0.376 nan 8.230 nan 0.000 0.431 12 G N 0.735 109.565 108.800 0.050 0.000 2.504 12 G HA2 0.163 4.123 3.960 0.000 0.000 0.288 12 G HA3 0.163 4.123 3.960 0.000 0.000 0.288 12 G C 0.898 175.853 174.900 0.093 0.000 1.182 12 G CA 0.085 45.228 45.100 0.071 0.000 0.894 12 G HN 0.532 nan 8.290 nan 0.000 0.521 13 T N -1.266 113.358 114.554 0.116 0.000 2.821 13 T HA -0.104 4.246 4.350 0.000 0.000 0.267 13 T C 2.074 176.868 174.700 0.157 0.000 1.046 13 T CA 2.517 64.704 62.100 0.145 0.000 1.139 13 T CB -0.229 68.750 68.868 0.184 0.000 0.871 13 T HN 0.391 nan 8.240 nan 0.000 0.454 14 T N -0.869 113.791 114.554 0.178 0.000 3.046 14 T HA 0.318 4.668 4.350 0.000 0.000 0.242 14 T C -0.339 174.356 174.700 -0.008 0.000 1.018 14 T CA 0.192 62.389 62.100 0.163 0.000 1.131 14 T CB 0.113 69.127 68.868 0.243 0.000 0.904 14 T HN 0.357 nan 8.240 nan 0.000 0.459 15 Y N 0.566 120.938 120.300 0.120 0.000 2.545 15 Y HA 0.632 5.182 4.550 0.000 0.000 0.348 15 Y C -0.157 175.776 175.900 0.056 0.000 1.002 15 Y CA -0.982 57.165 58.100 0.079 0.000 1.039 15 Y CB 2.195 40.684 38.460 0.048 0.000 1.271 15 Y HN -0.071 nan 8.280 nan 0.000 0.467 16 S N 0.641 116.462 115.700 0.201 0.000 2.600 16 S HA 0.688 5.158 4.470 0.000 0.000 0.300 16 S C -1.587 173.075 174.600 0.102 0.000 1.087 16 S CA -0.666 57.604 58.200 0.117 0.000 0.965 16 S CB 1.924 65.163 63.200 0.066 0.000 1.089 16 S HN 0.706 nan 8.310 nan 0.000 0.496 17 C N 2.177 121.513 119.300 0.060 0.000 2.608 17 C HA 0.783 5.243 4.460 0.000 0.000 0.325 17 C C -0.709 174.289 174.990 0.013 0.000 1.147 17 C CA -0.327 58.711 59.018 0.034 0.000 1.359 17 C CB 0.443 28.203 27.740 0.033 0.000 1.912 17 C HN 0.741 nan 8.230 nan 0.000 0.466 18 V N 5.888 125.798 119.914 -0.007 0.000 2.555 18 V HA 0.943 5.063 4.120 0.000 0.000 0.302 18 V C 0.296 176.362 176.094 -0.047 0.000 1.038 18 V CA 0.669 62.957 62.300 -0.020 0.000 0.887 18 V CB 1.628 33.440 31.823 -0.019 0.000 0.991 18 V HN 1.206 nan 8.190 nan 0.000 0.434 19 G N 3.853 112.628 108.800 -0.042 0.000 2.519 19 G HA2 0.670 4.630 3.960 0.000 0.000 0.307 19 G HA3 0.670 4.630 3.960 0.000 0.000 0.307 19 G C -1.717 173.152 174.900 -0.051 0.000 1.266 19 G CA -0.599 44.458 45.100 -0.072 0.000 0.970 19 G HN 1.024 nan 8.290 nan 0.000 0.481 20 V N 1.530 121.404 119.914 -0.066 0.000 2.686 20 V HA 0.617 4.737 4.120 0.000 0.000 0.306 20 V C -1.400 174.692 176.094 -0.003 0.000 1.065 20 V CA -1.032 61.269 62.300 0.000 0.000 0.894 20 V CB 1.716 33.564 31.823 0.042 0.000 1.004 20 V HN 0.675 nan 8.190 nan 0.000 0.424 21 F N 6.930 126.823 119.950 -0.095 0.000 2.434 21 F HA 0.546 5.073 4.527 0.000 0.000 0.358 21 F C 0.340 176.096 175.800 -0.074 0.000 1.136 21 F CA 0.245 58.185 58.000 -0.101 0.000 1.157 21 F CB 0.517 39.466 39.000 -0.085 0.000 1.167 21 F HN 0.647 nan 8.300 nan 0.000 0.539 22 Q N 4.442 124.029 119.800 -0.355 0.000 2.345 22 Q HA 0.352 4.692 4.340 0.000 0.000 0.275 22 Q C -0.709 175.048 176.000 -0.404 0.000 1.063 22 Q CA -1.038 54.556 55.803 -0.348 0.000 0.819 22 Q CB 1.499 30.072 28.738 -0.275 0.000 1.356 22 Q HN 0.607 nan 8.270 nan 0.000 0.418 23 H N 1.150 120.124 119.070 -0.161 0.000 2.692 23 H HA -0.215 4.341 4.556 0.000 0.000 0.316 23 H C 0.989 176.182 175.328 -0.225 0.000 1.176 23 H CA 1.373 57.339 56.048 -0.136 0.000 1.142 23 H CB -1.649 28.059 29.762 -0.091 0.000 1.475 23 H HN 1.406 nan 8.280 nan 0.000 0.423 24 G N -1.660 106.978 108.800 -0.270 0.000 2.175 24 G HA2 -0.203 3.757 3.960 0.000 0.000 0.265 24 G HA3 -0.203 3.757 3.960 0.000 0.000 0.265 24 G C 0.325 174.875 174.900 -0.583 0.000 0.979 24 G CA 1.528 46.449 45.100 -0.299 0.000 0.663 24 G HN 1.092 nan 8.290 nan 0.000 0.533 25 K N -0.721 119.173 120.400 -0.845 0.000 2.443 25 K HA 0.876 5.196 4.320 0.000 0.000 0.251 25 K C -0.167 175.999 176.600 -0.725 0.000 0.972 25 K CA -0.045 55.894 56.287 -0.580 0.000 0.833 25 K CB 1.956 34.315 32.500 -0.235 0.000 1.317 25 K HN 1.004 nan 8.250 nan 0.000 0.441 26 V N 2.213 121.826 119.914 -0.502 0.000 2.455 26 V HA 0.266 4.386 4.120 0.000 0.000 0.273 26 V C 0.014 175.896 176.094 -0.354 0.000 1.045 26 V CA -0.288 61.702 62.300 -0.517 0.000 0.976 26 V CB 0.950 32.097 31.823 -1.126 0.000 0.993 26 V HN 0.889 nan 8.190 nan 0.000 0.475 27 E N 5.428 125.480 120.200 -0.246 0.000 2.115 27 E HA 0.342 4.692 4.350 0.000 0.000 0.282 27 E C -0.542 175.932 176.600 -0.211 0.000 0.987 27 E CA -0.483 55.802 56.400 -0.192 0.000 0.797 27 E CB 0.626 30.239 29.700 -0.144 0.000 1.086 27 E HN 0.443 nan 8.360 nan 0.000 0.397 28 I N 6.071 126.537 120.570 -0.174 0.000 2.471 28 I HA 0.151 4.321 4.170 0.000 0.000 0.286 28 I C 0.316 176.293 176.117 -0.233 0.000 1.079 28 I CA -0.260 60.950 61.300 -0.150 0.000 1.398 28 I CB 0.350 38.309 38.000 -0.068 0.000 1.403 28 I HN 0.576 nan 8.210 nan 0.000 0.530 29 I N 5.669 126.089 120.570 -0.250 0.000 2.304 29 I HA 0.325 4.495 4.170 0.000 0.000 0.291 29 I C 0.770 176.774 176.117 -0.188 0.000 1.018 29 I CA -0.502 60.592 61.300 -0.343 0.000 1.260 29 I CB 1.251 39.041 38.000 -0.350 0.000 1.390 29 I HN 0.616 nan 8.210 nan 0.000 0.475 30 A N 5.692 128.408 122.820 -0.173 0.000 2.462 30 A HA 0.253 4.573 4.320 0.000 0.000 0.243 30 A C 0.282 177.832 177.584 -0.058 0.000 1.076 30 A CA -0.443 51.540 52.037 -0.090 0.000 0.773 30 A CB 0.019 18.976 19.000 -0.071 0.000 1.010 30 A HN 0.860 nan 8.150 nan 0.000 0.493 31 N N 0.961 119.643 118.700 -0.031 0.000 2.322 31 N HA 0.080 4.820 4.740 0.000 0.000 0.270 31 N C 0.406 175.910 175.510 -0.009 0.000 1.286 31 N CA 0.064 53.105 53.050 -0.016 0.000 0.948 31 N CB 0.175 38.658 38.487 -0.007 0.000 1.164 31 N HN 0.593 nan 8.380 nan 0.000 0.551 32 D N -1.974 118.423 120.400 -0.005 0.000 2.378 32 D HA -0.145 4.495 4.640 0.000 0.000 0.222 32 D C 0.552 176.849 176.300 -0.005 0.000 0.980 32 D CA 0.972 54.971 54.000 -0.002 0.000 0.907 32 D CB -0.193 40.606 40.800 -0.002 0.000 0.899 32 D HN 0.478 nan 8.370 nan 0.000 0.527 33 Q N -0.458 119.338 119.800 -0.007 0.000 2.319 33 Q HA 0.242 4.582 4.340 0.000 0.000 0.202 33 Q C 1.465 177.459 176.000 -0.009 0.000 0.896 33 Q CA 0.721 56.519 55.803 -0.008 0.000 0.942 33 Q CB 0.797 29.529 28.738 -0.009 0.000 1.083 33 Q HN 0.533 nan 8.270 nan 0.000 0.510 34 G N 1.382 110.175 108.800 -0.011 0.000 2.176 34 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 34 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 34 G C -0.005 174.881 174.900 -0.022 0.000 0.986 34 G CA -0.253 44.838 45.100 -0.016 0.000 0.643 34 G HN 0.251 nan 8.290 nan 0.000 0.522 35 N N 0.241 118.931 118.700 -0.017 0.000 2.434 35 N HA 0.420 5.160 4.740 0.000 0.000 0.272 35 N C 1.219 176.716 175.510 -0.022 0.000 1.040 35 N CA -0.391 52.649 53.050 -0.017 0.000 0.956 35 N CB 1.101 39.591 38.487 0.005 0.000 1.108 35 N HN 0.315 nan 8.380 nan 0.000 0.481 36 R N -0.193 120.285 120.500 -0.037 0.000 2.276 36 R HA 0.014 4.354 4.340 0.000 0.000 0.203 36 R C 0.375 176.661 176.300 -0.024 0.000 1.017 36 R CA 0.643 56.717 56.100 -0.043 0.000 1.010 36 R CB 0.126 30.395 30.300 -0.051 0.000 0.900 36 R HN 0.638 nan 8.270 nan 0.000 0.469 37 T N -2.940 111.610 114.554 -0.007 0.000 2.906 37 T HA 0.444 4.794 4.350 0.000 0.000 0.295 37 T C -0.332 174.470 174.700 0.171 0.000 1.061 37 T CA -0.760 61.379 62.100 0.064 0.000 1.000 37 T CB 2.736 71.604 68.868 -0.001 0.000 1.103 37 T HN -0.264 nan 8.240 nan 0.000 0.486 38 T N 3.577 118.267 114.554 0.226 0.000 2.841 38 T HA 0.553 4.903 4.350 0.000 0.000 0.285 38 T C -2.827 171.942 174.700 0.116 0.000 0.991 38 T CA -1.219 60.977 62.100 0.161 0.000 0.966 38 T CB 1.525 70.428 68.868 0.058 0.000 0.962 38 T HN 0.437 nan 8.240 nan 0.000 0.438 39 P HA 0.077 nan 4.420 nan 0.000 0.262 39 P C -0.252 177.013 177.300 -0.059 0.000 1.182 39 P CA -0.007 62.823 63.100 -0.449 0.000 0.761 39 P CB 0.265 31.617 31.700 -0.580 0.000 0.795 40 S N 2.728 118.451 115.700 0.038 0.000 4.183 40 S HA 0.178 4.648 4.470 0.000 0.000 0.195 40 S C -0.484 174.180 174.600 0.108 0.000 1.421 40 S CA 0.196 58.440 58.200 0.073 0.000 0.920 40 S CB -1.227 62.001 63.200 0.045 0.000 1.525 40 S HN 0.306 nan 8.310 nan 0.000 0.447 41 Y N -0.116 120.109 120.300 -0.124 0.000 2.442 41 Y HA 0.568 5.118 4.550 0.000 0.000 0.344 41 Y C -0.200 175.598 175.900 -0.170 0.000 0.976 41 Y CA -1.095 56.939 58.100 -0.110 0.000 1.040 41 Y CB 1.652 40.042 38.460 -0.116 0.000 1.228 41 Y HN 0.028 nan 8.280 nan 0.000 0.451 42 V N 2.708 122.553 119.914 -0.116 0.000 2.638 42 V HA 0.892 5.012 4.120 0.000 0.000 0.306 42 V C -0.624 175.263 176.094 -0.344 0.000 1.052 42 V CA -0.888 61.229 62.300 -0.306 0.000 0.885 42 V CB 1.595 33.160 31.823 -0.431 0.000 0.999 42 V HN 0.865 nan 8.190 nan 0.000 0.424 43 A N 4.161 126.723 122.820 -0.430 0.000 2.380 43 A HA 1.002 5.322 4.320 0.000 0.000 0.315 43 A C -1.431 175.802 177.584 -0.585 0.000 1.101 43 A CA -0.425 51.438 52.037 -0.291 0.000 0.771 43 A CB 1.313 20.270 19.000 -0.072 0.000 1.287 43 A HN 0.614 nan 8.150 nan 0.000 0.436 44 F N 0.500 120.398 119.950 -0.086 0.000 2.529 44 F HA 0.635 5.162 4.527 0.000 0.000 0.320 44 F C 0.916 176.780 175.800 0.107 0.000 1.118 44 F CA -0.156 57.813 58.000 -0.051 0.000 0.915 44 F CB 2.612 41.527 39.000 -0.142 0.000 1.161 44 F HN 0.759 nan 8.300 nan 0.000 0.445 45 T N -2.985 111.772 114.554 0.339 0.000 2.718 45 T HA 0.332 4.682 4.350 0.000 0.000 0.267 45 T C 0.262 175.108 174.700 0.244 0.000 0.957 45 T CA -0.666 61.575 62.100 0.235 0.000 1.025 45 T CB 1.162 70.114 68.868 0.139 0.000 1.355 45 T HN 0.332 nan 8.240 nan 0.000 0.572 46 D N -0.193 120.294 120.400 0.144 0.000 2.363 46 D HA 0.162 4.802 4.640 0.000 0.000 0.226 46 D C 1.183 177.520 176.300 0.062 0.000 1.020 46 D CA 0.751 54.806 54.000 0.093 0.000 0.892 46 D CB 0.217 41.055 40.800 0.063 0.000 0.900 46 D HN 0.624 nan 8.370 nan 0.000 0.531 47 T N -1.108 113.501 114.554 0.092 0.000 3.074 47 T HA 0.059 4.409 4.350 0.000 0.000 0.258 47 T C -0.310 174.447 174.700 0.094 0.000 0.891 47 T CA -0.194 61.942 62.100 0.061 0.000 0.867 47 T CB 0.960 69.857 68.868 0.049 0.000 1.261 47 T HN 0.326 nan 8.240 nan 0.000 0.537 48 E N 0.274 120.585 120.200 0.185 0.000 2.409 48 E HA 0.401 4.751 4.350 0.000 0.000 0.280 48 E C -1.371 175.395 176.600 0.276 0.000 1.079 48 E CA -1.129 55.401 56.400 0.216 0.000 0.840 48 E CB 1.323 31.079 29.700 0.094 0.000 1.309 48 E HN 0.027 nan 8.360 nan 0.000 0.447 49 R N 2.048 122.628 120.500 0.133 0.000 2.460 49 R HA 0.532 4.872 4.340 0.000 0.000 0.303 49 R C -1.305 174.848 176.300 -0.245 0.000 0.968 49 R CA -0.583 55.368 56.100 -0.249 0.000 0.889 49 R CB 0.851 30.902 30.300 -0.415 0.000 1.123 49 R HN 0.615 nan 8.270 nan 0.000 0.455 50 L N 5.272 126.294 121.223 -0.337 0.000 2.346 50 L HA 0.557 4.897 4.340 0.000 0.000 0.276 50 L C -0.419 176.301 176.870 -0.249 0.000 1.006 50 L CA -1.118 53.592 54.840 -0.217 0.000 0.817 50 L CB 1.991 43.968 42.059 -0.136 0.000 1.272 50 L HN 0.459 nan 8.230 nan 0.000 0.421 51 I N 1.441 121.911 120.570 -0.167 0.000 2.509 51 I HA 0.702 4.872 4.170 0.000 0.000 0.293 51 I C 0.725 176.790 176.117 -0.086 0.000 1.020 51 I CA -0.250 60.966 61.300 -0.141 0.000 1.088 51 I CB 0.964 38.885 38.000 -0.132 0.000 1.267 51 I HN 0.850 nan 8.210 nan 0.000 0.430 52 G N 6.011 114.775 108.800 -0.060 0.000 2.527 52 G HA2 -0.249 3.711 3.960 0.000 0.000 0.262 52 G HA3 -0.249 3.711 3.960 0.000 0.000 0.262 52 G C 0.580 175.423 174.900 -0.095 0.000 1.153 52 G CA 0.400 45.465 45.100 -0.057 0.000 0.954 52 G HN 0.505 nan 8.290 nan 0.000 0.552 53 D N 0.934 121.288 120.400 -0.077 0.000 2.104 53 D HA -0.019 4.621 4.640 0.000 0.000 0.194 53 D C 2.853 179.098 176.300 -0.091 0.000 0.994 53 D CA 2.368 56.317 54.000 -0.086 0.000 0.830 53 D CB -0.729 40.046 40.800 -0.042 0.000 0.959 53 D HN 0.819 nan 8.370 nan 0.000 0.452 54 A N 1.156 123.935 122.820 -0.068 0.000 1.940 54 A HA -0.092 4.228 4.320 0.000 0.000 0.219 54 A C 2.320 179.867 177.584 -0.062 0.000 1.176 54 A CA 2.313 54.315 52.037 -0.058 0.000 0.631 54 A CB -0.579 18.391 19.000 -0.051 0.000 0.814 54 A HN 0.262 nan 8.150 nan 0.000 0.446 55 A N -0.036 122.742 122.820 -0.070 0.000 1.841 55 A HA -0.110 4.210 4.320 0.000 0.000 0.214 55 A C 2.066 179.635 177.584 -0.026 0.000 1.195 55 A CA 2.201 54.218 52.037 -0.034 0.000 0.611 55 A CB -0.545 18.449 19.000 -0.010 0.000 0.835 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 K N 0.337 120.628 120.400 -0.182 0.000 2.034 56 K HA -0.232 4.088 4.320 0.000 0.000 0.214 56 K C 1.698 178.177 176.600 -0.202 0.000 1.051 56 K CA 2.176 58.210 56.287 -0.421 0.000 0.931 56 K CB -0.345 31.750 32.500 -0.675 0.000 0.715 56 K HN 0.455 nan 8.250 nan 0.000 0.446 57 N N 0.287 118.907 118.700 -0.133 0.000 2.205 57 N HA -0.178 4.562 4.740 0.000 0.000 0.186 57 N C 1.427 176.914 175.510 -0.038 0.000 1.015 57 N CA 1.262 54.266 53.050 -0.076 0.000 0.862 57 N CB -0.130 38.324 38.487 -0.055 0.000 0.986 57 N HN 0.481 nan 8.380 nan 0.000 0.429 58 Q N 0.873 120.661 119.800 -0.020 0.000 2.282 58 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 58 Q C 1.481 177.504 176.000 0.040 0.000 0.878 58 Q CA -0.038 55.772 55.803 0.011 0.000 0.944 58 Q CB 0.042 28.787 28.738 0.011 0.000 1.100 58 Q HN 0.070 nan 8.270 nan 0.000 0.509 59 V N 1.405 121.346 119.914 0.044 0.000 2.287 59 V HA -0.257 3.863 4.120 0.000 0.000 0.248 59 V C 2.237 178.390 176.094 0.098 0.000 1.053 59 V CA 2.343 64.702 62.300 0.099 0.000 1.027 59 V CB -0.739 31.154 31.823 0.117 0.000 0.646 59 V HN 0.501 nan 8.190 nan 0.000 0.447 60 A N -0.870 121.989 122.820 0.065 0.000 2.019 60 A HA -0.097 4.223 4.320 0.000 0.000 0.219 60 A C 2.145 179.770 177.584 0.068 0.000 1.164 60 A CA 1.814 53.890 52.037 0.065 0.000 0.644 60 A CB -0.406 18.620 19.000 0.043 0.000 0.805 60 A HN 0.519 nan 8.150 nan 0.000 0.449 61 L N -1.465 119.797 121.223 0.064 0.000 2.554 61 L HA 0.185 4.525 4.340 0.000 0.000 0.225 61 L C 0.257 177.172 176.870 0.076 0.000 1.104 61 L CA 1.004 55.881 54.840 0.061 0.000 0.866 61 L CB -0.118 41.970 42.059 0.047 0.000 1.047 61 L HN 0.489 nan 8.230 nan 0.000 0.468 62 N N -0.015 118.742 118.700 0.094 0.000 2.636 62 N HA 0.169 4.909 4.740 0.000 0.000 0.287 62 N C -1.974 173.627 175.510 0.151 0.000 1.817 62 N CA -1.027 52.091 53.050 0.114 0.000 0.842 62 N CB 0.627 39.179 38.487 0.107 0.000 1.353 62 N HN -0.046 nan 8.380 nan 0.000 0.500 63 P HA -0.105 nan 4.420 nan 0.000 0.221 63 P C 0.936 178.392 177.300 0.259 0.000 1.150 63 P CA 1.069 64.298 63.100 0.215 0.000 0.800 63 P CB 0.582 32.394 31.700 0.186 0.000 0.787 64 Q N -0.387 119.537 119.800 0.208 0.000 2.230 64 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 64 Q C 1.332 177.475 176.000 0.237 0.000 0.963 64 Q CA 1.081 57.014 55.803 0.216 0.000 0.866 64 Q CB -0.283 28.547 28.738 0.152 0.000 0.931 64 Q HN 0.269 nan 8.270 nan 0.000 0.452 65 N N -1.083 117.745 118.700 0.214 0.000 2.203 65 N HA 0.059 4.799 4.740 0.000 0.000 0.207 65 N C -0.727 174.927 175.510 0.240 0.000 1.130 65 N CA 0.194 53.377 53.050 0.222 0.000 0.861 65 N CB 1.134 39.759 38.487 0.229 0.000 1.005 65 N HN -0.043 nan 8.380 nan 0.000 0.507 66 T N 1.266 115.944 114.554 0.207 0.000 2.743 66 T HA 0.397 4.747 4.350 0.000 0.000 0.292 66 T C 0.132 174.872 174.700 0.067 0.000 0.972 66 T CA -0.332 61.867 62.100 0.166 0.000 0.967 66 T CB 1.896 70.905 68.868 0.235 0.000 0.926 66 T HN -0.268 nan 8.240 nan 0.000 0.459 67 V N 5.858 125.665 119.914 -0.179 0.000 2.483 67 V HA 0.781 4.901 4.120 0.000 0.000 0.295 67 V C -0.379 175.400 176.094 -0.525 0.000 1.035 67 V CA -0.761 61.132 62.300 -0.679 0.000 0.896 67 V CB 0.693 32.078 31.823 -0.731 0.000 0.986 67 V HN 0.875 nan 8.190 nan 0.000 0.447 68 F N 0.533 120.006 119.950 -0.796 0.000 2.715 68 F HA 0.733 5.260 4.527 0.000 0.000 0.318 68 F C 0.017 175.527 175.800 -0.482 0.000 1.141 68 F CA -1.211 56.329 58.000 -0.767 0.000 0.950 68 F CB 1.252 39.490 39.000 -1.270 0.000 1.374 68 F HN 0.408 nan 8.300 nan 0.000 0.477 69 D N -0.109 120.203 120.400 -0.147 0.000 2.945 69 D HA -0.196 4.444 4.640 0.000 0.000 0.225 69 D C 1.242 177.459 176.300 -0.138 0.000 1.158 69 D CA 1.041 55.025 54.000 -0.026 0.000 0.805 69 D CB -1.210 39.694 40.800 0.172 0.000 1.098 69 D HN 0.918 nan 8.370 nan 0.000 0.426 70 A N 0.022 122.723 122.820 -0.199 0.000 2.019 70 A HA -0.195 4.125 4.320 0.000 0.000 0.219 70 A C 2.071 179.657 177.584 0.004 0.000 1.164 70 A CA 1.931 53.871 52.037 -0.161 0.000 0.644 70 A CB -0.213 18.688 19.000 -0.165 0.000 0.805 70 A HN 0.314 nan 8.150 nan 0.000 0.449 71 K N -0.508 119.937 120.400 0.075 0.000 2.152 71 K HA -0.156 4.164 4.320 0.000 0.000 0.206 71 K C 1.902 178.657 176.600 0.259 0.000 1.048 71 K CA 1.027 57.431 56.287 0.195 0.000 0.933 71 K CB -0.063 32.558 32.500 0.203 0.000 0.721 71 K HN 0.258 nan 8.250 nan 0.000 0.447 72 R N 0.219 120.868 120.500 0.249 0.000 2.189 72 R HA -0.052 4.288 4.340 0.000 0.000 0.223 72 R C 1.935 178.389 176.300 0.256 0.000 1.092 72 R CA 0.837 57.121 56.100 0.308 0.000 0.989 72 R CB -0.180 30.391 30.300 0.452 0.000 0.876 72 R HN 0.319 nan 8.270 nan 0.000 0.457 73 L N -0.238 121.099 121.223 0.189 0.000 2.537 73 L HA 0.270 4.610 4.340 0.000 0.000 0.224 73 L C 1.136 178.053 176.870 0.079 0.000 1.065 73 L CA -0.308 54.620 54.840 0.146 0.000 0.860 73 L CB 0.297 42.428 42.059 0.119 0.000 1.086 73 L HN 0.004 nan 8.230 nan 0.000 0.482 74 I N 1.326 121.930 120.570 0.057 0.000 2.668 74 I HA 0.004 4.174 4.170 0.000 0.000 0.285 74 I C 1.313 177.381 176.117 -0.081 0.000 1.168 74 I CA 1.079 62.390 61.300 0.018 0.000 1.424 74 I CB 0.487 38.521 38.000 0.057 0.000 1.377 74 I HN 0.413 nan 8.210 nan 0.000 0.560 75 G N 5.864 114.635 108.800 -0.049 0.000 2.168 75 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 75 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 75 G C 0.407 175.268 174.900 -0.065 0.000 0.977 75 G CA -0.046 45.004 45.100 -0.083 0.000 0.659 75 G HN 0.634 nan 8.290 nan 0.000 0.533 76 R N 0.151 120.639 120.500 -0.020 0.000 2.573 76 R HA 0.678 5.018 4.340 0.000 0.000 0.272 76 R C 0.453 176.785 176.300 0.053 0.000 1.009 76 R CA 0.004 56.107 56.100 0.006 0.000 1.059 76 R CB 0.737 31.048 30.300 0.019 0.000 1.112 76 R HN 0.349 nan 8.270 nan 0.000 0.517 77 K N 1.886 122.317 120.400 0.052 0.000 2.174 77 K HA 0.133 4.453 4.320 0.000 0.000 0.275 77 K C -0.531 176.143 176.600 0.123 0.000 1.015 77 K CA -0.394 55.950 56.287 0.094 0.000 0.933 77 K CB 0.323 32.865 32.500 0.070 0.000 1.025 77 K HN 0.611 nan 8.250 nan 0.000 0.463 78 F N 2.560 122.535 119.950 0.043 0.000 2.516 78 F HA 0.391 4.918 4.527 0.000 0.000 0.351 78 F C 1.295 177.110 175.800 0.025 0.000 1.208 78 F CA 1.516 59.540 58.000 0.040 0.000 1.073 78 F CB -0.123 38.900 39.000 0.038 0.000 1.203 78 F HN 0.782 nan 8.300 nan 0.000 0.602 79 G N 3.721 112.456 108.800 -0.109 0.000 3.511 79 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 79 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 79 G C -0.436 174.424 174.900 -0.066 0.000 1.001 79 G CA -0.194 44.885 45.100 -0.034 0.000 0.877 79 G HN 0.712 nan 8.290 nan 0.000 0.450 80 D N 1.639 122.004 120.400 -0.058 0.000 2.348 80 D HA 0.503 5.143 4.640 0.000 0.000 0.253 80 D C -0.549 175.703 176.300 -0.080 0.000 1.161 80 D CA -1.277 52.694 54.000 -0.049 0.000 0.876 80 D CB 1.530 42.316 40.800 -0.023 0.000 1.160 80 D HN 0.036 nan 8.370 nan 0.000 0.459 81 P HA -0.343 nan 4.420 nan 0.000 0.229 81 P C 1.476 178.723 177.300 -0.089 0.000 1.152 81 P CA 1.106 64.160 63.100 -0.077 0.000 0.915 81 P CB 0.082 31.750 31.700 -0.054 0.000 0.784 82 V N -1.061 118.812 119.914 -0.068 0.000 2.295 82 V HA -0.207 3.913 4.120 0.000 0.000 0.246 82 V C 2.551 178.592 176.094 -0.089 0.000 1.049 82 V CA 1.846 64.110 62.300 -0.060 0.000 1.024 82 V CB -1.107 30.706 31.823 -0.016 0.000 0.648 82 V HN -0.027 nan 8.190 nan 0.000 0.447 83 V N -0.731 119.131 119.914 -0.087 0.000 2.261 83 V HA -0.321 3.799 4.120 0.000 0.000 0.246 83 V C 2.517 178.477 176.094 -0.223 0.000 1.047 83 V CA 2.083 64.320 62.300 -0.105 0.000 1.015 83 V CB -0.785 30.964 31.823 -0.124 0.000 0.642 83 V HN 0.457 nan 8.190 nan 0.000 0.446 84 Q N -0.002 119.635 119.800 -0.271 0.000 2.112 84 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 84 Q C 2.566 178.417 176.000 -0.248 0.000 0.987 84 Q CA 2.255 57.889 55.803 -0.282 0.000 0.858 84 Q CB -0.738 27.861 28.738 -0.231 0.000 0.905 84 Q HN 0.642 nan 8.270 nan 0.000 0.420 85 S N -0.359 115.213 115.700 -0.213 0.000 2.414 85 S HA -0.052 4.418 4.470 0.000 0.000 0.227 85 S C 0.523 174.956 174.600 -0.277 0.000 1.022 85 S CA 0.116 58.198 58.200 -0.198 0.000 0.958 85 S CB -0.076 63.053 63.200 -0.119 0.000 0.797 85 S HN 0.264 nan 8.310 nan 0.000 0.493 89 H N -0.586 118.272 119.070 -0.354 0.000 2.520 89 H HA 0.180 4.736 4.556 0.000 0.000 0.284 89 H C -0.633 174.595 175.328 -0.166 0.000 1.037 89 H CA -0.150 55.750 56.048 -0.246 0.000 1.168 89 H CB 0.280 29.894 29.762 -0.247 0.000 1.497 89 H HN 0.012 nan 8.280 nan 0.000 0.547 90 W N 2.119 123.292 121.300 -0.212 0.000 2.475 90 W HA 0.253 4.913 4.660 0.000 0.000 0.317 90 W C -1.803 174.442 176.519 -0.456 0.000 1.046 90 W CA -3.119 53.917 57.345 -0.515 0.000 1.215 90 W CB 1.206 29.935 29.460 -1.218 0.000 1.335 90 W HN 0.029 nan 8.180 nan 0.000 0.471 91 P HA -0.065 nan 4.420 nan 0.000 0.231 91 P C 0.228 177.567 177.300 0.065 0.000 1.168 91 P CA 0.675 63.814 63.100 0.066 0.000 0.779 91 P CB 0.091 31.915 31.700 0.206 0.000 0.844 92 F N -0.342 119.674 119.950 0.110 0.000 2.370 92 F HA 0.682 5.209 4.527 0.000 0.000 0.324 92 F C 0.492 176.329 175.800 0.062 0.000 1.116 92 F CA -1.700 56.327 58.000 0.045 0.000 1.123 92 F CB -0.126 38.846 39.000 -0.046 0.000 1.238 92 F HN -0.346 nan 8.300 nan 0.000 0.536 93 Q N 0.976 120.925 119.800 0.248 0.000 2.230 93 Q HA 0.615 4.955 4.340 0.000 0.000 0.253 93 Q C -1.377 174.766 176.000 0.238 0.000 0.919 93 Q CA -0.635 55.266 55.803 0.164 0.000 0.908 93 Q CB 1.886 30.686 28.738 0.103 0.000 1.245 93 Q HN 0.690 nan 8.270 nan 0.000 0.437 94 V N 5.529 125.578 119.914 0.225 0.000 2.409 94 V HA 0.470 4.590 4.120 0.000 0.000 0.291 94 V C -0.092 176.163 176.094 0.269 0.000 1.020 94 V CA -0.639 61.826 62.300 0.275 0.000 0.848 94 V CB 0.863 32.910 31.823 0.373 0.000 0.990 94 V HN 0.768 nan 8.190 nan 0.000 0.430 95 I N 1.505 122.147 120.570 0.119 0.000 3.205 95 I HA 0.727 4.897 4.170 0.000 0.000 0.310 95 I C -0.263 175.612 176.117 -0.403 0.000 1.089 95 I CA -0.828 60.418 61.300 -0.090 0.000 1.023 95 I CB 1.631 39.551 38.000 -0.134 0.000 1.269 95 I HN 0.478 nan 8.210 nan 0.000 0.512 96 N N 1.142 119.399 118.700 -0.738 0.000 2.417 96 N HA 0.211 4.951 4.740 0.000 0.000 0.274 96 N C -0.303 174.973 175.510 -0.390 0.000 0.987 96 N CA -0.281 52.212 53.050 -0.928 0.000 0.912 96 N CB 1.473 39.169 38.487 -1.318 0.000 1.177 96 N HN 0.739 nan 8.380 nan 0.000 0.490 97 D N 2.230 122.499 120.400 -0.218 0.000 2.301 97 D HA 0.179 4.819 4.640 0.000 0.000 0.206 97 D C -0.092 176.178 176.300 -0.050 0.000 0.979 97 D CA 0.612 54.551 54.000 -0.101 0.000 0.874 97 D CB 0.433 41.231 40.800 -0.003 0.000 0.968 97 D HN 0.783 nan 8.370 nan 0.000 0.510 98 G N 1.193 109.969 108.800 -0.040 0.000 3.246 98 G HA2 -0.012 3.948 3.960 0.000 0.000 0.234 98 G HA3 -0.012 3.948 3.960 0.000 0.000 0.234 98 G C -0.247 174.676 174.900 0.038 0.000 3.750 98 G CA -0.112 44.984 45.100 -0.005 0.000 0.588 98 G HN -0.014 nan 8.290 nan 0.000 0.345 99 D N -1.001 119.435 120.400 0.060 0.000 3.076 99 D HA -0.142 4.498 4.640 0.000 0.000 0.218 99 D C 0.553 176.955 176.300 0.170 0.000 1.156 99 D CA 1.687 55.773 54.000 0.143 0.000 0.921 99 D CB -0.458 40.403 40.800 0.102 0.000 1.113 99 D HN 0.687 nan 8.370 nan 0.000 0.418 100 K N 0.428 120.919 120.400 0.151 0.000 2.274 100 K HA 0.479 4.799 4.320 0.000 0.000 0.262 100 K C -2.575 174.149 176.600 0.207 0.000 0.961 100 K CA -1.699 54.708 56.287 0.200 0.000 0.833 100 K CB 2.031 34.684 32.500 0.256 0.000 1.102 100 K HN -0.119 nan 8.250 nan 0.000 0.436 101 P HA 0.082 nan 4.420 nan 0.000 0.271 101 P C -1.106 176.262 177.300 0.113 0.000 1.216 101 P CA -0.219 63.057 63.100 0.294 0.000 0.776 101 P CB 0.678 32.542 31.700 0.273 0.000 0.881 102 K N 1.446 121.857 120.400 0.019 0.000 2.468 102 K HA 0.393 4.713 4.320 0.000 0.000 0.252 102 K C -0.915 175.664 176.600 -0.034 0.000 0.932 102 K CA -0.945 55.258 56.287 -0.140 0.000 0.794 102 K CB 2.708 35.003 32.500 -0.340 0.000 1.241 102 K HN 0.269 nan 8.250 nan 0.000 0.428 103 V N -0.148 119.745 119.914 -0.035 0.000 2.432 103 V HA 0.406 4.526 4.120 0.000 0.000 0.275 103 V C -0.135 175.939 176.094 -0.034 0.000 1.043 103 V CA -0.633 61.670 62.300 0.005 0.000 0.925 103 V CB 1.312 33.066 31.823 -0.114 0.000 0.985 103 V HN 0.771 nan 8.190 nan 0.000 0.466 104 Q N 3.264 123.063 119.800 -0.001 0.000 2.282 104 Q HA 0.765 5.105 4.340 0.000 0.000 0.260 104 Q C -0.821 175.168 176.000 -0.018 0.000 0.964 104 Q CA -0.643 55.127 55.803 -0.055 0.000 0.880 104 Q CB 2.053 30.761 28.738 -0.050 0.000 1.286 104 Q HN 1.102 nan 8.270 nan 0.000 0.445 105 V N -0.484 119.385 119.914 -0.075 0.000 3.181 105 V HA 0.666 4.786 4.120 0.000 0.000 0.308 105 V C -0.731 175.353 176.094 -0.016 0.000 1.214 105 V CA -0.989 61.283 62.300 -0.046 0.000 1.053 105 V CB 2.094 33.816 31.823 -0.169 0.000 1.069 105 V HN 0.687 nan 8.190 nan 0.000 0.441 106 S N 1.765 117.499 115.700 0.056 0.000 2.475 106 S HA 0.683 5.153 4.470 0.000 0.000 0.281 106 S C -1.168 173.561 174.600 0.215 0.000 1.198 106 S CA -0.168 58.091 58.200 0.099 0.000 1.063 106 S CB 0.458 63.716 63.200 0.097 0.000 0.972 106 S HN 0.949 nan 8.310 nan 0.000 0.486 107 Y N 2.746 123.073 120.300 0.045 0.000 2.322 107 Y HA 0.325 4.875 4.550 0.000 0.000 0.324 107 Y C -0.251 175.708 175.900 0.097 0.000 1.027 107 Y CA -1.715 56.460 58.100 0.126 0.000 1.179 107 Y CB 0.304 38.846 38.460 0.136 0.000 1.136 107 Y HN 0.808 nan 8.280 nan 0.000 0.449 108 K N 4.673 125.083 120.400 0.016 0.000 3.257 108 K HA -0.197 4.123 4.320 0.000 0.000 0.270 108 K C 1.006 177.577 176.600 -0.047 0.000 0.984 108 K CA 1.076 57.301 56.287 -0.104 0.000 0.739 108 K CB -1.441 30.872 32.500 -0.312 0.000 1.351 108 K HN 1.377 nan 8.250 nan 0.000 0.463 109 G N -0.653 108.157 108.800 0.017 0.000 2.245 109 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 109 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 109 G C -0.023 174.882 174.900 0.008 0.000 0.985 109 G CA 0.903 46.011 45.100 0.014 0.000 0.625 109 G HN 0.507 nan 8.290 nan 0.000 0.536 110 E N 0.281 120.481 120.200 0.001 0.000 2.212 110 E HA 0.515 4.865 4.350 0.000 0.000 0.270 110 E C -0.580 176.024 176.600 0.006 0.000 0.956 110 E CA -0.448 55.947 56.400 -0.009 0.000 0.825 110 E CB 1.190 30.869 29.700 -0.033 0.000 1.167 110 E HN 0.051 nan 8.360 nan 0.000 0.400 111 T N 3.701 118.242 114.554 -0.022 0.000 2.739 111 T HA 0.182 4.532 4.350 0.000 0.000 0.298 111 T C -0.302 174.337 174.700 -0.101 0.000 0.929 111 T CA -0.489 61.584 62.100 -0.045 0.000 1.014 111 T CB 0.074 68.915 68.868 -0.045 0.000 0.914 111 T HN 0.032 nan 8.240 nan 0.000 0.509 112 K N 2.155 122.469 120.400 -0.142 0.000 2.203 112 K HA 0.802 5.122 4.320 0.000 0.000 0.251 112 K C -0.522 175.773 176.600 -0.507 0.000 0.944 112 K CA -0.792 55.296 56.287 -0.331 0.000 0.829 112 K CB 2.335 34.643 32.500 -0.319 0.000 1.125 112 K HN 0.548 nan 8.250 nan 0.000 0.430 113 A N 2.702 125.122 122.820 -0.666 0.000 2.355 113 A HA 0.830 5.150 4.320 0.000 0.000 0.317 113 A C -1.312 175.760 177.584 -0.852 0.000 1.094 113 A CA -0.641 51.040 52.037 -0.594 0.000 0.764 113 A CB 0.470 19.242 19.000 -0.380 0.000 1.230 113 A HN 0.530 nan 8.150 nan 0.000 0.448 114 F N 0.701 120.493 119.950 -0.264 0.000 2.529 114 F HA 0.482 5.009 4.527 0.000 0.000 0.320 114 F C -0.422 175.257 175.800 -0.203 0.000 1.118 114 F CA -0.467 57.417 58.000 -0.193 0.000 0.915 114 F CB 1.461 40.379 39.000 -0.136 0.000 1.161 114 F HN 0.556 nan 8.300 nan 0.000 0.445 115 Y N 3.196 123.566 120.300 0.117 0.000 2.480 115 Y HA 0.102 4.652 4.550 0.000 0.000 0.338 115 Y C -1.310 174.626 175.900 0.059 0.000 1.220 115 Y CA -1.147 56.994 58.100 0.068 0.000 1.430 115 Y CB 0.067 38.556 38.460 0.049 0.000 1.311 115 Y HN 0.418 nan 8.280 nan 0.000 0.575 116 P HA -0.277 nan 4.420 nan 0.000 0.216 116 P C 1.183 178.528 177.300 0.074 0.000 1.154 116 P CA 2.134 65.281 63.100 0.079 0.000 0.865 116 P CB 0.150 31.896 31.700 0.076 0.000 0.789 117 E N 0.373 120.637 120.200 0.107 0.000 2.268 117 E HA -0.188 4.162 4.350 0.000 0.000 0.195 117 E C 1.595 178.238 176.600 0.073 0.000 0.995 117 E CA 1.126 57.569 56.400 0.070 0.000 0.836 117 E CB -0.743 28.983 29.700 0.045 0.000 0.763 117 E HN 0.353 nan 8.360 nan 0.000 0.491 118 E N 1.288 121.565 120.200 0.127 0.000 2.046 118 E HA -0.105 4.245 4.350 0.000 0.000 0.190 118 E C 2.401 179.011 176.600 0.017 0.000 0.982 118 E CA 1.461 57.935 56.400 0.124 0.000 0.800 118 E CB -0.207 29.660 29.700 0.279 0.000 0.756 118 E HN 0.435 nan 8.360 nan 0.000 0.449 119 I N -0.782 119.773 120.570 -0.025 0.000 2.315 119 I HA -0.141 4.029 4.170 0.000 0.000 0.248 119 I C 2.027 178.085 176.117 -0.097 0.000 1.117 119 I CA 1.225 62.449 61.300 -0.127 0.000 1.404 119 I CB -0.762 37.131 38.000 -0.179 0.000 1.071 119 I HN -0.106 nan 8.210 nan 0.000 0.419 120 S N 1.496 117.167 115.700 -0.049 0.000 2.399 120 S HA -0.105 4.365 4.470 0.000 0.000 0.231 120 S C 1.461 176.051 174.600 -0.017 0.000 1.022 120 S CA 1.154 59.339 58.200 -0.024 0.000 0.983 120 S CB -0.415 62.791 63.200 0.010 0.000 0.803 120 S HN 0.852 nan 8.310 nan 0.000 0.480 124 L N 0.886 122.099 121.223 -0.017 0.000 2.083 124 L HA -0.146 4.194 4.340 0.000 0.000 0.209 124 L C 2.474 179.340 176.870 -0.007 0.000 1.083 124 L CA 2.354 57.190 54.840 -0.005 0.000 0.752 124 L CB -0.692 41.369 42.059 0.003 0.000 0.899 124 L HN 0.448 nan 8.230 nan 0.000 0.433 125 T N -0.863 113.683 114.554 -0.014 0.000 2.720 125 T HA -0.186 4.164 4.350 0.000 0.000 0.268 125 T C 1.151 175.842 174.700 -0.015 0.000 1.037 125 T CA 0.985 63.078 62.100 -0.013 0.000 1.144 125 T CB -0.114 68.743 68.868 -0.020 0.000 0.864 125 T HN 0.066 nan 8.240 nan 0.000 0.444 129 E N 1.330 121.531 120.200 0.001 0.000 2.106 129 E HA -0.043 4.307 4.350 0.000 0.000 0.192 129 E C 1.808 178.408 176.600 0.000 0.000 0.984 129 E CA 1.520 57.920 56.400 -0.001 0.000 0.806 129 E CB 0.042 29.740 29.700 -0.004 0.000 0.750 129 E HN 0.318 nan 8.360 nan 0.000 0.458 130 I N 1.117 121.687 120.570 -0.000 0.000 2.163 130 I HA -0.311 3.859 4.170 0.000 0.000 0.243 130 I C 2.507 178.636 176.117 0.019 0.000 1.085 130 I CA 1.101 62.404 61.300 0.004 0.000 1.347 130 I CB -0.281 37.714 38.000 -0.009 0.000 1.044 130 I HN 0.103 nan 8.210 nan 0.000 0.408 131 A N 0.392 123.219 122.820 0.011 0.000 1.877 131 A HA -0.241 4.079 4.320 0.000 0.000 0.216 131 A C 2.209 179.787 177.584 -0.010 0.000 1.186 131 A CA 1.857 53.907 52.037 0.022 0.000 0.620 131 A CB -0.625 18.382 19.000 0.011 0.000 0.822 131 A HN 0.472 nan 8.150 nan 0.000 0.443 132 E N -0.264 119.917 120.200 -0.032 0.000 2.106 132 E HA -0.056 4.294 4.350 0.000 0.000 0.192 132 E C 2.313 178.863 176.600 -0.084 0.000 0.984 132 E CA 0.799 57.152 56.400 -0.078 0.000 0.806 132 E CB -0.294 29.392 29.700 -0.024 0.000 0.750 132 E HN 0.621 nan 8.360 nan 0.000 0.458 133 A N 0.994 123.799 122.820 -0.026 0.000 1.877 133 A HA -0.232 4.088 4.320 0.000 0.000 0.216 133 A C 2.078 179.652 177.584 -0.017 0.000 1.186 133 A CA 1.548 53.578 52.037 -0.013 0.000 0.620 133 A CB -0.791 18.219 19.000 0.016 0.000 0.822 133 A HN 0.407 nan 8.150 nan 0.000 0.443 134 Y N 0.320 120.555 120.300 -0.108 0.000 2.220 134 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 134 Y C 1.921 177.718 175.900 -0.172 0.000 1.129 134 Y CA 1.736 59.769 58.100 -0.112 0.000 1.161 134 Y CB -0.262 38.141 38.460 -0.095 0.000 0.997 134 Y HN 0.189 nan 8.280 nan 0.000 0.522 135 L N -0.565 120.442 121.223 -0.361 0.000 2.156 135 L HA 0.034 4.374 4.340 0.000 0.000 0.208 135 L C 1.971 178.437 176.870 -0.673 0.000 1.095 135 L CA 1.129 55.560 54.840 -0.681 0.000 0.770 135 L CB -0.825 40.667 42.059 -0.946 0.000 0.914 135 L HN 0.499 nan 8.230 nan 0.000 0.439 136 G N -0.800 107.746 108.800 -0.424 0.000 2.136 136 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 136 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 136 G C -0.092 174.765 174.900 -0.072 0.000 0.989 136 G CA 0.291 45.268 45.100 -0.205 0.000 0.682 136 G HN 0.451 nan 8.290 nan 0.000 0.522 137 Y N -3.158 117.126 120.300 -0.027 0.000 2.638 137 Y HA 0.765 5.315 4.550 0.000 0.000 0.335 137 Y C -2.960 172.937 175.900 -0.005 0.000 1.155 137 Y CA -3.417 54.673 58.100 -0.016 0.000 1.046 137 Y CB -0.002 38.446 38.460 -0.020 0.000 1.303 137 Y HN 0.048 nan 8.280 nan 0.000 0.460 138 P HA 0.270 nan 4.420 nan 0.000 0.269 138 P C -1.020 176.420 177.300 0.233 0.000 1.209 138 P CA -0.168 63.035 63.100 0.172 0.000 0.776 138 P CB 1.071 32.837 31.700 0.110 0.000 0.876 139 V N 2.428 122.423 119.914 0.135 0.000 2.531 139 V HA 0.351 4.471 4.120 0.000 0.000 0.301 139 V C 0.763 176.901 176.094 0.075 0.000 1.034 139 V CA -0.111 62.265 62.300 0.126 0.000 0.865 139 V CB 1.737 33.616 31.823 0.093 0.000 0.995 139 V HN 0.771 nan 8.190 nan 0.000 0.424 140 T N -0.429 114.164 114.554 0.065 0.000 3.058 140 T HA 0.326 4.676 4.350 0.000 0.000 0.278 140 T C 0.247 174.967 174.700 0.033 0.000 0.974 140 T CA -0.301 61.824 62.100 0.042 0.000 0.893 140 T CB -0.003 68.885 68.868 0.034 0.000 1.138 140 T HN 0.433 nan 8.240 nan 0.000 0.529 141 N N 1.458 120.181 118.700 0.039 0.000 2.296 141 N HA 0.725 5.465 4.740 0.000 0.000 0.294 141 N C -1.436 174.091 175.510 0.028 0.000 1.033 141 N CA -0.296 52.771 53.050 0.029 0.000 0.839 141 N CB 2.288 40.791 38.487 0.027 0.000 1.395 141 N HN 0.473 nan 8.380 nan 0.000 0.479 142 A N 1.320 124.151 122.820 0.019 0.000 2.549 142 A HA 0.568 4.888 4.320 0.000 0.000 0.297 142 A C -1.021 176.567 177.584 0.008 0.000 1.061 142 A CA -0.556 51.490 52.037 0.015 0.000 0.690 142 A CB 1.292 20.301 19.000 0.015 0.000 1.287 142 A HN 0.313 nan 8.150 nan 0.000 0.402 143 V N 2.773 122.689 119.914 0.003 0.000 2.407 143 V HA 0.431 4.551 4.120 0.000 0.000 0.278 143 V C -0.278 175.812 176.094 -0.006 0.000 1.037 143 V CA -0.028 62.270 62.300 -0.005 0.000 0.900 143 V CB 0.991 32.807 31.823 -0.012 0.000 0.983 143 V HN 0.657 nan 8.190 nan 0.000 0.459 144 I N 4.332 124.898 120.570 -0.007 0.000 2.441 144 I HA 0.499 4.669 4.170 0.000 0.000 0.295 144 I C 0.448 176.550 176.117 -0.025 0.000 0.994 144 I CA -0.389 60.906 61.300 -0.009 0.000 1.144 144 I CB 2.364 40.367 38.000 0.004 0.000 1.314 144 I HN 0.665 nan 8.210 nan 0.000 0.445 145 T N 2.944 117.473 114.554 -0.042 0.000 2.929 145 T HA 0.801 5.151 4.350 0.000 0.000 0.284 145 T C -0.298 174.325 174.700 -0.128 0.000 1.014 145 T CA -0.685 61.367 62.100 -0.081 0.000 1.051 145 T CB 1.850 70.668 68.868 -0.082 0.000 1.028 145 T HN 0.502 nan 8.240 nan 0.000 0.485 146 V N -2.265 117.521 119.914 -0.213 0.000 3.114 146 V HA 0.734 4.854 4.120 0.000 0.000 0.308 146 V C -3.257 172.480 176.094 -0.595 0.000 1.168 146 V CA -3.248 58.783 62.300 -0.448 0.000 1.015 146 V CB 1.455 33.121 31.823 -0.262 0.000 1.050 146 V HN 0.677 nan 8.190 nan 0.000 0.433 147 P HA 0.225 nan 4.420 nan 0.000 0.267 147 P C 0.786 177.702 177.300 -0.641 0.000 1.200 147 P CA 0.699 63.249 63.100 -0.916 0.000 0.772 147 P CB 0.852 31.612 31.700 -1.567 0.000 0.855 148 A N 2.904 125.493 122.820 -0.384 0.000 2.070 148 A HA -0.209 4.111 4.320 0.000 0.000 0.220 148 A C 1.531 179.090 177.584 -0.043 0.000 1.159 148 A CA 1.635 53.582 52.037 -0.150 0.000 0.656 148 A CB -1.591 17.382 19.000 -0.045 0.000 0.800 148 A HN 0.752 nan 8.150 nan 0.000 0.453 149 Y N -3.795 116.549 120.300 0.073 0.000 2.511 149 Y HA 0.427 4.977 4.550 0.000 0.000 0.279 149 Y C 0.560 176.609 175.900 0.248 0.000 1.157 149 Y CA -1.530 56.647 58.100 0.129 0.000 1.300 149 Y CB -1.072 37.450 38.460 0.103 0.000 1.052 149 Y HN 0.137 nan 8.280 nan 0.000 0.529 150 F N 4.222 124.083 119.950 -0.147 0.000 2.623 150 F HA -0.078 4.449 4.527 0.000 0.000 0.383 150 F C 0.958 176.771 175.800 0.021 0.000 1.077 150 F CA -0.565 57.409 58.000 -0.042 0.000 1.268 150 F CB 0.317 39.244 39.000 -0.121 0.000 1.053 150 F HN 0.314 nan 8.300 nan 0.000 0.571 151 N N 1.818 120.563 118.700 0.075 0.000 2.366 151 N HA 0.019 4.759 4.740 0.000 0.000 0.277 151 N C 0.372 175.891 175.510 0.014 0.000 1.275 151 N CA -0.385 52.690 53.050 0.040 0.000 0.964 151 N CB 0.309 38.805 38.487 0.014 0.000 1.167 151 N HN 0.396 nan 8.380 nan 0.000 0.568 152 D N -1.055 119.353 120.400 0.013 0.000 2.144 152 D HA -0.142 4.498 4.640 0.000 0.000 0.200 152 D C 1.613 177.906 176.300 -0.011 0.000 0.978 152 D CA 1.060 55.067 54.000 0.011 0.000 0.833 152 D CB -0.373 40.434 40.800 0.012 0.000 0.961 152 D HN 0.562 nan 8.370 nan 0.000 0.470 153 S N 0.332 116.012 115.700 -0.033 0.000 2.356 153 S HA -0.188 4.282 4.470 0.000 0.000 0.223 153 S C 1.863 176.411 174.600 -0.087 0.000 1.032 153 S CA 1.286 59.457 58.200 -0.049 0.000 1.005 153 S CB -0.043 63.130 63.200 -0.046 0.000 0.867 153 S HN 0.257 nan 8.310 nan 0.000 0.449 154 Q N 0.218 119.911 119.800 -0.178 0.000 2.124 154 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 154 Q C 2.488 178.425 176.000 -0.106 0.000 0.977 154 Q CA 1.245 56.838 55.803 -0.350 0.000 0.850 154 Q CB -0.230 27.887 28.738 -1.034 0.000 0.901 154 Q HN 0.498 nan 8.270 nan 0.000 0.429 155 R N 0.360 120.873 120.500 0.021 0.000 2.073 155 R HA -0.133 4.207 4.340 0.000 0.000 0.234 155 R C 2.437 178.770 176.300 0.055 0.000 1.134 155 R CA 1.142 57.308 56.100 0.110 0.000 0.952 155 R CB -0.126 30.230 30.300 0.094 0.000 0.850 155 R HN 0.191 nan 8.270 nan 0.000 0.433 156 Q N 0.317 120.127 119.800 0.018 0.000 2.084 156 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 156 Q C 2.089 178.092 176.000 0.005 0.000 0.978 156 Q CA 1.967 57.775 55.803 0.007 0.000 0.844 156 Q CB -0.229 28.505 28.738 -0.006 0.000 0.898 156 Q HN 0.355 nan 8.270 nan 0.000 0.426 157 A N -0.244 122.573 122.820 -0.005 0.000 1.902 157 A HA -0.154 4.166 4.320 0.000 0.000 0.217 157 A C 2.308 179.908 177.584 0.027 0.000 1.181 157 A CA 2.026 54.062 52.037 -0.002 0.000 0.623 157 A CB -0.845 18.146 19.000 -0.016 0.000 0.818 157 A HN 0.439 nan 8.150 nan 0.000 0.443 158 T N -0.225 114.364 114.554 0.059 0.000 2.684 158 T HA -0.184 4.166 4.350 0.000 0.000 0.267 158 T C 1.969 176.700 174.700 0.051 0.000 1.036 158 T CA 1.787 63.937 62.100 0.084 0.000 1.148 158 T CB -0.208 68.749 68.868 0.149 0.000 0.863 158 T HN 0.639 nan 8.240 nan 0.000 0.436 159 K N 0.866 121.290 120.400 0.041 0.000 2.032 159 K HA -0.188 4.132 4.320 0.000 0.000 0.209 159 K C 1.883 178.494 176.600 0.017 0.000 1.048 159 K CA 1.825 58.128 56.287 0.026 0.000 0.927 159 K CB -0.185 32.327 32.500 0.021 0.000 0.712 159 K HN 0.145 nan 8.250 nan 0.000 0.441 160 D N 0.504 120.911 120.400 0.011 0.000 2.149 160 D HA -0.209 4.431 4.640 0.000 0.000 0.194 160 D C 1.797 178.104 176.300 0.012 0.000 1.001 160 D CA 1.605 55.607 54.000 0.003 0.000 0.849 160 D CB -0.387 40.405 40.800 -0.012 0.000 0.939 160 D HN 0.417 nan 8.370 nan 0.000 0.449 161 A N 0.652 123.484 122.820 0.020 0.000 1.940 161 A HA -0.055 4.265 4.320 0.000 0.000 0.219 161 A C 2.400 179.996 177.584 0.020 0.000 1.176 161 A CA 2.222 54.273 52.037 0.024 0.000 0.631 161 A CB -1.079 17.939 19.000 0.031 0.000 0.814 161 A HN 0.323 nan 8.150 nan 0.000 0.446 162 G N -0.526 108.286 108.800 0.020 0.000 2.421 162 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 162 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 162 G C 1.525 176.435 174.900 0.016 0.000 1.171 162 G CA 1.231 46.341 45.100 0.017 0.000 0.775 162 G HN 0.315 nan 8.290 nan 0.000 0.543 163 V N 1.482 121.405 119.914 0.014 0.000 2.255 163 V HA -0.220 3.900 4.120 0.000 0.000 0.247 163 V C 2.808 178.912 176.094 0.015 0.000 1.051 163 V CA 1.857 64.165 62.300 0.013 0.000 1.018 163 V CB -0.514 31.314 31.823 0.008 0.000 0.641 163 V HN 0.408 nan 8.190 nan 0.000 0.445 164 I N 0.628 121.208 120.570 0.017 0.000 2.423 164 I HA -0.244 3.926 4.170 0.000 0.000 0.254 164 I C 2.417 178.548 176.117 0.023 0.000 1.151 164 I CA 1.476 62.791 61.300 0.024 0.000 1.421 164 I CB -0.496 37.523 38.000 0.032 0.000 1.079 164 I HN 0.301 nan 8.210 nan 0.000 0.431 165 A N 0.165 122.996 122.820 0.018 0.000 2.167 165 A HA 0.267 4.587 4.320 0.000 0.000 0.214 165 A C 1.915 179.509 177.584 0.017 0.000 1.151 165 A CA 0.917 52.962 52.037 0.014 0.000 0.735 165 A CB -0.495 18.511 19.000 0.010 0.000 0.802 165 A HN 0.578 nan 8.150 nan 0.000 0.467 166 G N -1.719 107.092 108.800 0.018 0.000 2.144 166 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 166 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 166 G C -0.051 174.861 174.900 0.020 0.000 0.988 166 G CA 0.131 45.242 45.100 0.020 0.000 0.659 166 G HN 0.415 nan 8.290 nan 0.000 0.522 167 L N 0.637 121.871 121.223 0.018 0.000 2.307 167 L HA 0.469 4.809 4.340 0.000 0.000 0.282 167 L C 0.467 177.347 176.870 0.016 0.000 1.051 167 L CA -1.086 53.765 54.840 0.019 0.000 0.804 167 L CB 1.456 43.526 42.059 0.018 0.000 1.197 167 L HN 0.177 nan 8.230 nan 0.000 0.431 168 N N 1.995 120.705 118.700 0.016 0.000 2.420 168 N HA 0.148 4.888 4.740 0.000 0.000 0.262 168 N C -0.810 174.708 175.510 0.013 0.000 1.144 168 N CA -0.338 52.720 53.050 0.013 0.000 0.952 168 N CB 0.962 39.456 38.487 0.012 0.000 1.081 168 N HN 0.299 nan 8.380 nan 0.000 0.480 169 V N 6.450 126.371 119.914 0.011 0.000 2.352 169 V HA 0.039 4.159 4.120 0.000 0.000 0.253 169 V C 1.692 177.791 176.094 0.008 0.000 1.083 169 V CA -0.194 62.112 62.300 0.010 0.000 0.993 169 V CB -0.075 31.755 31.823 0.012 0.000 1.111 169 V HN 0.754 nan 8.190 nan 0.000 0.490 170 L N 3.231 124.458 121.223 0.006 0.000 2.042 170 L HA -0.006 4.334 4.340 0.000 0.000 0.210 170 L C 1.348 178.219 176.870 0.003 0.000 1.076 170 L CA 1.572 56.414 54.840 0.004 0.000 0.749 170 L CB -0.144 41.916 42.059 0.001 0.000 0.893 170 L HN 0.608 nan 8.230 nan 0.000 0.432 171 R N -0.996 119.505 120.500 0.001 0.000 2.687 171 R HA 0.363 4.703 4.340 0.000 0.000 0.265 171 R C -1.762 174.537 176.300 -0.002 0.000 1.048 171 R CA -0.694 55.406 56.100 0.000 0.000 0.884 171 R CB 1.578 31.876 30.300 -0.003 0.000 1.258 171 R HN -0.200 nan 8.270 nan 0.000 0.469 172 I N 5.995 126.565 120.570 -0.000 0.000 2.328 172 I HA 0.313 4.483 4.170 0.000 0.000 0.287 172 I C 0.113 176.219 176.117 -0.020 0.000 1.012 172 I CA -0.561 60.737 61.300 -0.003 0.000 1.195 172 I CB 1.051 39.062 38.000 0.019 0.000 1.350 172 I HN 0.468 nan 8.210 nan 0.000 0.464 173 I N 4.535 125.078 120.570 -0.045 0.000 2.603 173 I HA 0.515 4.685 4.170 0.000 0.000 0.300 173 I C -0.151 175.901 176.117 -0.109 0.000 1.017 173 I CA -0.676 60.578 61.300 -0.077 0.000 1.098 173 I CB 1.732 39.672 38.000 -0.100 0.000 1.279 173 I HN 0.306 nan 8.210 nan 0.000 0.437 174 N N 4.526 123.149 118.700 -0.127 0.000 2.356 174 N HA -0.025 4.715 4.740 0.000 0.000 0.252 174 N C 0.820 176.232 175.510 -0.164 0.000 1.241 174 N CA 0.254 53.212 53.050 -0.155 0.000 0.861 174 N CB 0.760 39.166 38.487 -0.134 0.000 1.075 174 N HN 0.620 nan 8.380 nan 0.000 0.461 175 E N 2.370 122.469 120.200 -0.169 0.000 2.085 175 E HA -0.164 4.186 4.350 0.000 0.000 0.194 175 E C -0.752 175.793 176.600 -0.091 0.000 0.994 175 E CA 1.179 57.503 56.400 -0.126 0.000 0.801 175 E CB -0.456 29.164 29.700 -0.133 0.000 0.743 175 E HN 0.599 nan 8.360 nan 0.000 0.453 176 P HA -0.094 nan 4.420 nan 0.000 0.221 176 P C 1.091 178.337 177.300 -0.090 0.000 1.150 176 P CA 1.301 64.375 63.100 -0.043 0.000 0.800 176 P CB 0.063 31.753 31.700 -0.017 0.000 0.787 177 T N 0.064 114.494 114.554 -0.208 0.000 2.777 177 T HA -0.023 4.327 4.350 0.000 0.000 0.266 177 T C 2.041 176.496 174.700 -0.410 0.000 1.040 177 T CA 1.542 63.350 62.100 -0.487 0.000 1.141 177 T CB -0.726 67.777 68.868 -0.607 0.000 0.868 177 T HN 0.060 nan 8.240 nan 0.000 0.444 178 A N 1.547 124.232 122.820 -0.224 0.000 1.908 178 A HA 0.086 4.406 4.320 0.000 0.000 0.218 178 A C 2.622 180.184 177.584 -0.036 0.000 1.181 178 A CA 1.917 53.884 52.037 -0.116 0.000 0.627 178 A CB -1.101 17.855 19.000 -0.074 0.000 0.818 178 A HN 0.505 nan 8.150 nan 0.000 0.445 179 A N -0.377 122.439 122.820 -0.007 0.000 1.972 179 A HA 0.193 4.513 4.320 0.000 0.000 0.219 179 A C 2.447 180.131 177.584 0.168 0.000 1.169 179 A CA 1.966 54.048 52.037 0.074 0.000 0.635 179 A CB -0.841 18.222 19.000 0.105 0.000 0.810 179 A HN 1.028 nan 8.150 nan 0.000 0.446 180 A N 0.236 123.132 122.820 0.127 0.000 1.929 180 A HA 0.004 4.324 4.320 0.000 0.000 0.216 180 A C 2.111 179.847 177.584 0.253 0.000 1.176 180 A CA 1.442 53.615 52.037 0.227 0.000 0.628 180 A CB -0.633 18.537 19.000 0.282 0.000 0.816 180 A HN 1.037 nan 8.150 nan 0.000 0.444 181 I N -1.564 119.100 120.570 0.158 0.000 2.439 181 I HA 0.009 4.179 4.170 0.000 0.000 0.251 181 I C 2.262 178.460 176.117 0.136 0.000 1.139 181 I CA 1.578 62.988 61.300 0.184 0.000 1.438 181 I CB -0.322 37.759 38.000 0.136 0.000 1.085 181 I HN 0.171 nan 8.210 nan 0.000 0.427 182 A N 0.450 123.314 122.820 0.073 0.000 1.948 182 A HA -0.241 4.079 4.320 0.000 0.000 0.220 182 A C 1.951 179.374 177.584 -0.269 0.000 1.177 182 A CA 2.004 53.997 52.037 -0.073 0.000 0.636 182 A CB -1.401 17.415 19.000 -0.307 0.000 0.815 182 A HN 0.702 nan 8.150 nan 0.000 0.449 183 Y N -0.916 119.386 120.300 0.004 0.000 2.468 183 Y HA 0.354 4.904 4.550 0.000 0.000 0.268 183 Y C 1.697 177.623 175.900 0.045 0.000 1.177 183 Y CA 0.252 58.350 58.100 -0.004 0.000 1.265 183 Y CB 0.100 38.553 38.460 -0.010 0.000 1.103 183 Y HN 0.451 nan 8.280 nan 0.000 0.522 184 G N 0.767 109.673 108.800 0.176 0.000 2.198 184 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 184 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 184 G C 0.784 175.762 174.900 0.131 0.000 1.025 184 G CA 0.576 45.762 45.100 0.144 0.000 0.769 184 G HN 0.503 nan 8.290 nan 0.000 0.507 185 L N 0.390 121.715 121.223 0.169 0.000 2.478 185 L HA 0.079 4.419 4.340 0.000 0.000 0.223 185 L C 2.316 179.209 176.870 0.038 0.000 1.140 185 L CA 1.161 56.072 54.840 0.119 0.000 0.842 185 L CB -0.170 41.986 42.059 0.163 0.000 0.953 185 L HN 0.461 nan 8.230 nan 0.000 0.452 186 D N -0.339 120.101 120.400 0.068 0.000 2.349 186 D HA -0.127 4.513 4.640 0.000 0.000 0.224 186 D C 1.633 177.905 176.300 -0.046 0.000 1.029 186 D CA 0.310 54.265 54.000 -0.075 0.000 0.879 186 D CB 0.024 40.857 40.800 0.055 0.000 0.906 186 D HN 0.239 nan 8.370 nan 0.000 0.528 187 R N -0.099 120.399 120.500 -0.002 0.000 2.393 187 R HA 0.100 4.440 4.340 0.000 0.000 0.244 187 R C 1.600 177.892 176.300 -0.014 0.000 0.920 187 R CA 0.538 56.639 56.100 0.002 0.000 1.076 187 R CB 0.336 30.655 30.300 0.032 0.000 1.119 187 R HN 0.250 nan 8.270 nan 0.000 0.524 188 T N -2.791 111.742 114.554 -0.034 0.000 3.100 188 T HA 0.248 4.598 4.350 0.000 0.000 0.253 188 T C 1.115 175.783 174.700 -0.053 0.000 1.118 188 T CA 0.294 62.370 62.100 -0.041 0.000 1.058 188 T CB 0.246 69.083 68.868 -0.053 0.000 0.953 188 T HN 0.311 nan 8.240 nan 0.000 0.515 189 G N 1.809 110.573 108.800 -0.060 0.000 2.642 189 G HA2 -0.198 3.762 3.960 0.000 0.000 0.231 189 G HA3 -0.198 3.762 3.960 0.000 0.000 0.231 189 G C -0.667 174.192 174.900 -0.068 0.000 1.338 189 G CA -0.514 44.552 45.100 -0.056 0.000 0.883 189 G HN 0.667 nan 8.290 nan 0.000 0.570 190 K N 0.672 121.038 120.400 -0.056 0.000 2.440 190 K HA 0.454 4.774 4.320 0.000 0.000 0.270 190 K C 0.674 177.236 176.600 -0.064 0.000 0.980 190 K CA 1.090 57.344 56.287 -0.056 0.000 0.953 190 K CB 0.190 32.666 32.500 -0.040 0.000 0.925 190 K HN 2.346 nan 8.250 nan 0.000 0.497 191 G N 2.220 110.981 108.800 -0.066 0.000 3.445 191 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 191 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 191 G C -0.636 174.204 174.900 -0.101 0.000 1.113 191 G CA -0.618 44.436 45.100 -0.076 0.000 0.974 191 G HN 0.691 nan 8.290 nan 0.000 0.492 192 E N 2.414 122.566 120.200 -0.081 0.000 2.344 192 E HA 0.608 4.958 4.350 0.000 0.000 0.270 192 E C 0.247 176.782 176.600 -0.109 0.000 1.021 192 E CA -0.385 55.970 56.400 -0.075 0.000 0.887 192 E CB 1.227 30.911 29.700 -0.027 0.000 0.997 192 E HN 0.565 nan 8.360 nan 0.000 0.429 193 R N 2.882 123.324 120.500 -0.096 0.000 2.599 193 R HA 0.289 4.629 4.340 0.000 0.000 0.295 193 R C -0.997 175.399 176.300 0.158 0.000 0.963 193 R CA -0.807 55.262 56.100 -0.051 0.000 0.883 193 R CB 1.728 31.923 30.300 -0.176 0.000 1.171 193 R HN 0.628 nan 8.270 nan 0.000 0.450 194 N N 0.762 119.696 118.700 0.390 0.000 2.444 194 N HA 0.266 5.006 4.740 0.000 0.000 0.271 194 N C -1.220 174.361 175.510 0.118 0.000 1.069 194 N CA -0.317 52.840 53.050 0.178 0.000 0.965 194 N CB 1.613 40.151 38.487 0.085 0.000 1.092 194 N HN 0.079 nan 8.380 nan 0.000 0.476 195 V N 3.221 123.187 119.914 0.087 0.000 2.444 195 V HA 0.309 4.429 4.120 0.000 0.000 0.294 195 V C -0.351 175.769 176.094 0.043 0.000 1.022 195 V CA -0.777 61.560 62.300 0.061 0.000 0.850 195 V CB 1.490 33.380 31.823 0.111 0.000 0.992 195 V HN 0.534 nan 8.190 nan 0.000 0.426 196 L N 6.077 127.290 121.223 -0.016 0.000 2.264 196 L HA 0.632 4.972 4.340 0.000 0.000 0.289 196 L C -0.829 176.072 176.870 0.051 0.000 1.044 196 L CA -0.299 54.549 54.840 0.012 0.000 0.807 196 L CB 1.038 43.072 42.059 -0.040 0.000 1.192 196 L HN 0.533 nan 8.230 nan 0.000 0.425 197 I N 5.559 126.187 120.570 0.097 0.000 2.331 197 I HA 0.253 4.423 4.170 0.000 0.000 0.292 197 I C -0.658 175.582 176.117 0.205 0.000 0.998 197 I CA 0.116 61.493 61.300 0.129 0.000 1.267 197 I CB 1.240 39.297 38.000 0.095 0.000 1.386 197 I HN 0.398 nan 8.210 nan 0.000 0.476 198 F N 6.314 126.322 119.950 0.096 0.000 2.347 198 F HA 0.446 4.973 4.527 0.000 0.000 0.366 198 F C -0.501 175.423 175.800 0.207 0.000 1.107 198 F CA -0.563 57.544 58.000 0.179 0.000 1.058 198 F CB 0.683 39.794 39.000 0.185 0.000 1.236 198 F HN 0.387 nan 8.300 nan 0.000 0.456 199 D N 6.931 127.349 120.400 0.029 0.000 2.464 199 D HA 0.288 4.928 4.640 0.000 0.000 0.243 199 D C -1.862 174.514 176.300 0.126 0.000 1.104 199 D CA -0.220 53.840 54.000 0.101 0.000 0.883 199 D CB 1.105 41.960 40.800 0.090 0.000 1.050 199 D HN 0.529 nan 8.370 nan 0.000 0.524 200 L N 3.488 124.748 121.223 0.062 0.000 2.372 200 L HA 0.849 5.189 4.340 0.000 0.000 0.273 200 L C -0.578 176.313 176.870 0.036 0.000 0.989 200 L CA 0.034 54.840 54.840 -0.057 0.000 0.841 200 L CB 1.636 43.496 42.059 -0.331 0.000 1.225 200 L HN 0.436 nan 8.230 nan 0.000 0.414 201 G N 2.223 111.056 108.800 0.056 0.000 2.387 201 G HA2 0.502 4.463 3.960 0.000 0.000 0.309 201 G HA3 0.502 4.463 3.960 0.000 0.000 0.309 201 G C -0.031 174.924 174.900 0.091 0.000 1.641 201 G CA 0.029 45.173 45.100 0.073 0.000 0.904 201 G HN 1.185 nan 8.290 nan 0.000 0.661 202 G N -0.253 108.602 108.800 0.092 0.000 2.350 202 G HA2 0.339 4.299 3.960 0.000 0.000 0.298 202 G HA3 0.339 4.299 3.960 0.000 0.000 0.298 202 G C 1.883 176.852 174.900 0.114 0.000 1.037 202 G CA 1.430 46.597 45.100 0.112 0.000 1.074 202 G HN 2.872 nan 8.290 nan 0.000 0.511 203 G N -1.458 107.398 108.800 0.093 0.000 2.498 203 G HA2 -0.187 3.773 3.960 0.000 0.000 0.229 203 G HA3 -0.187 3.773 3.960 0.000 0.000 0.229 203 G C 0.915 175.872 174.900 0.095 0.000 1.156 203 G CA 0.893 46.043 45.100 0.083 0.000 0.680 203 G HN 1.720 nan 8.290 nan 0.000 0.512 204 T N 1.538 116.164 114.554 0.120 0.000 2.918 204 T HA 0.507 4.857 4.350 0.000 0.000 0.302 204 T C -1.057 173.766 174.700 0.204 0.000 1.045 204 T CA 0.601 62.791 62.100 0.149 0.000 1.114 204 T CB 0.830 69.789 68.868 0.152 0.000 0.965 204 T HN 0.643 nan 8.240 nan 0.000 0.540 205 F N 3.612 123.552 119.950 -0.017 0.000 2.730 205 F HA 0.372 4.899 4.527 0.000 0.000 0.335 205 F C -1.477 174.272 175.800 -0.084 0.000 1.212 205 F CA -1.747 56.202 58.000 -0.084 0.000 1.016 205 F CB 1.277 40.217 39.000 -0.100 0.000 1.290 205 F HN 0.414 nan 8.300 nan 0.000 0.495 206 D N 5.389 125.789 120.400 -0.000 0.000 2.593 206 D HA 0.440 5.080 4.640 0.000 0.000 0.251 206 D C -0.963 175.205 176.300 -0.220 0.000 1.140 206 D CA -0.164 53.760 54.000 -0.127 0.000 0.855 206 D CB 3.110 43.954 40.800 0.073 0.000 1.267 206 D HN 0.154 nan 8.370 nan 0.000 0.532 207 V N 1.968 121.703 119.914 -0.298 0.000 2.370 207 V HA 0.403 4.523 4.120 0.000 0.000 0.283 207 V C 0.119 176.190 176.094 -0.039 0.000 1.023 207 V CA -0.371 61.829 62.300 -0.166 0.000 0.857 207 V CB 1.519 33.221 31.823 -0.202 0.000 0.985 207 V HN 0.452 nan 8.190 nan 0.000 0.443 208 S N 5.601 121.315 115.700 0.022 0.000 2.532 208 S HA 0.754 5.224 4.470 0.000 0.000 0.301 208 S C -0.514 174.125 174.600 0.065 0.000 1.083 208 S CA -0.544 57.683 58.200 0.045 0.000 1.025 208 S CB 1.870 65.096 63.200 0.043 0.000 1.056 208 S HN 0.533 nan 8.310 nan 0.000 0.494 209 I N 2.736 123.347 120.570 0.069 0.000 2.436 209 I HA 0.430 4.600 4.170 0.000 0.000 0.289 209 I C -1.094 175.077 176.117 0.090 0.000 1.010 209 I CA -0.528 60.818 61.300 0.078 0.000 1.098 209 I CB 1.273 39.319 38.000 0.077 0.000 1.266 209 I HN 0.335 nan 8.210 nan 0.000 0.434 210 L N 4.909 126.199 121.223 0.111 0.000 2.333 210 L HA 0.624 4.964 4.340 0.000 0.000 0.269 210 L C -0.193 176.755 176.870 0.130 0.000 1.010 210 L CA -0.707 54.222 54.840 0.149 0.000 0.818 210 L CB 2.087 44.292 42.059 0.243 0.000 1.306 210 L HN 0.413 nan 8.230 nan 0.000 0.430 211 T N 2.335 116.958 114.554 0.114 0.000 2.795 211 T HA 0.564 4.914 4.350 0.000 0.000 0.282 211 T C -0.643 174.067 174.700 0.017 0.000 0.980 211 T CA -0.170 61.971 62.100 0.068 0.000 1.012 211 T CB 1.559 70.458 68.868 0.051 0.000 0.936 211 T HN 0.345 nan 8.240 nan 0.000 0.457 212 I N 3.071 123.597 120.570 -0.073 0.000 2.433 212 I HA 0.620 4.790 4.170 0.000 0.000 0.292 212 I C -1.338 174.664 176.117 -0.191 0.000 1.001 212 I CA -0.421 60.714 61.300 -0.274 0.000 1.119 212 I CB 1.625 39.357 38.000 -0.447 0.000 1.289 212 I HN 0.486 nan 8.210 nan 0.000 0.438 213 D N 5.364 125.646 120.400 -0.195 0.000 2.616 213 D HA 0.413 5.054 4.640 0.000 0.000 0.238 213 D C -0.380 175.842 176.300 -0.130 0.000 1.354 213 D CA 1.060 54.981 54.000 -0.131 0.000 0.970 213 D CB 1.410 42.163 40.800 -0.077 0.000 1.369 213 D HN 0.880 nan 8.370 nan 0.000 0.585 214 D N 1.932 122.260 120.400 -0.121 0.000 2.746 214 D HA 0.164 4.804 4.640 0.000 0.000 0.241 214 D C 1.280 177.515 176.300 -0.109 0.000 1.140 214 D CA 1.545 55.488 54.000 -0.094 0.000 0.707 214 D CB -2.118 38.645 40.800 -0.062 0.000 1.034 214 D HN 1.690 nan 8.370 nan 0.000 0.423 215 G N -1.498 107.205 108.800 -0.162 0.000 2.270 215 G HA2 -0.193 3.767 3.960 0.000 0.000 0.268 215 G HA3 -0.193 3.767 3.960 0.000 0.000 0.268 215 G C 0.427 175.180 174.900 -0.245 0.000 0.982 215 G CA 0.646 45.638 45.100 -0.181 0.000 0.628 215 G HN 1.548 nan 8.290 nan 0.000 0.544 216 I N 0.979 121.415 120.570 -0.223 0.000 2.331 216 I HA 0.507 4.677 4.170 0.000 0.000 0.292 216 I C 0.151 176.148 176.117 -0.200 0.000 0.998 216 I CA -0.974 60.252 61.300 -0.123 0.000 1.267 216 I CB 0.484 38.459 38.000 -0.042 0.000 1.386 216 I HN -0.056 nan 8.210 nan 0.000 0.476 217 F N 4.257 124.216 119.950 0.014 0.000 2.399 217 F HA 0.411 4.938 4.527 0.000 0.000 0.334 217 F C 0.671 176.483 175.800 0.020 0.000 1.097 217 F CA -0.367 57.644 58.000 0.018 0.000 1.076 217 F CB 1.276 40.288 39.000 0.019 0.000 1.162 217 F HN 0.445 nan 8.300 nan 0.000 0.495 218 E N 1.944 122.271 120.200 0.211 0.000 2.263 218 E HA 0.416 4.766 4.350 0.000 0.000 0.268 218 E C -1.620 175.059 176.600 0.131 0.000 0.884 218 E CA -0.712 55.771 56.400 0.138 0.000 0.766 218 E CB 1.956 31.706 29.700 0.085 0.000 1.196 218 E HN 0.375 nan 8.360 nan 0.000 0.416 219 V N 5.746 125.723 119.914 0.105 0.000 2.479 219 V HA 0.055 4.175 4.120 0.000 0.000 0.281 219 V C 1.042 177.182 176.094 0.076 0.000 1.031 219 V CA 0.047 62.399 62.300 0.087 0.000 1.038 219 V CB 0.920 32.783 31.823 0.068 0.000 0.981 219 V HN 0.668 nan 8.190 nan 0.000 0.478 220 K N 3.121 123.566 120.400 0.075 0.000 2.276 220 K HA 0.472 4.792 4.320 0.000 0.000 0.198 220 K C 0.460 177.095 176.600 0.058 0.000 1.052 220 K CA 0.893 57.219 56.287 0.065 0.000 0.984 220 K CB 0.891 33.431 32.500 0.067 0.000 0.836 220 K HN 0.772 nan 8.250 nan 0.000 0.490 221 A N 0.769 123.625 122.820 0.060 0.000 2.589 221 A HA 0.531 4.851 4.320 0.000 0.000 0.296 221 A C -1.042 176.572 177.584 0.051 0.000 1.062 221 A CA -0.582 51.486 52.037 0.051 0.000 0.686 221 A CB 1.294 20.323 19.000 0.048 0.000 1.282 221 A HN 0.084 nan 8.150 nan 0.000 0.404 222 T N -0.984 113.597 114.554 0.046 0.000 2.881 222 T HA 0.832 5.182 4.350 0.000 0.000 0.290 222 T C -0.494 174.203 174.700 -0.005 0.000 1.000 222 T CA 0.003 62.130 62.100 0.043 0.000 0.978 222 T CB 1.628 70.563 68.868 0.113 0.000 0.997 222 T HN 2.135 nan 8.240 nan 0.000 0.443 223 A N 1.931 124.715 122.820 -0.061 0.000 2.343 223 A HA 0.911 5.231 4.320 0.000 0.000 0.308 223 A C 0.171 177.628 177.584 -0.212 0.000 1.092 223 A CA -0.700 51.259 52.037 -0.130 0.000 0.751 223 A CB 1.190 20.101 19.000 -0.148 0.000 1.203 223 A HN 1.398 nan 8.150 nan 0.000 0.452 224 G N 0.960 109.638 108.800 -0.203 0.000 2.461 224 G HA2 0.573 4.533 3.960 0.000 0.000 0.323 224 G HA3 0.573 4.533 3.960 0.000 0.000 0.323 224 G C -1.522 173.267 174.900 -0.185 0.000 1.229 224 G CA -0.247 44.720 45.100 -0.221 0.000 0.941 224 G HN 0.606 nan 8.290 nan 0.000 0.477 225 D N 0.569 120.888 120.400 -0.135 0.000 2.780 225 D HA 0.415 5.055 4.640 0.000 0.000 0.242 225 D C 1.046 177.371 176.300 0.041 0.000 1.135 225 D CA -0.315 53.667 54.000 -0.030 0.000 0.859 225 D CB 2.477 43.304 40.800 0.044 0.000 1.530 225 D HN 0.357 nan 8.370 nan 0.000 0.493 226 T N -1.179 113.387 114.554 0.020 0.000 3.045 226 T HA 0.128 4.478 4.350 0.000 0.000 0.239 226 T C 1.401 176.113 174.700 0.020 0.000 1.008 226 T CA 0.930 63.041 62.100 0.018 0.000 1.143 226 T CB -0.448 68.412 68.868 -0.014 0.000 0.894 226 T HN 0.491 nan 8.240 nan 0.000 0.451 227 H N 0.360 119.433 119.070 0.005 0.000 2.638 227 H HA 0.772 5.328 4.556 0.000 0.000 0.232 227 H C -0.288 175.027 175.328 -0.021 0.000 1.756 227 H CA -0.694 55.342 56.048 -0.019 0.000 1.234 227 H CB -0.555 29.185 29.762 -0.037 0.000 1.616 227 H HN 0.354 nan 8.280 nan 0.000 0.510 228 L N 1.315 122.541 121.223 0.005 0.000 2.620 228 L HA 0.589 4.929 4.340 0.000 0.000 0.261 228 L C 0.606 177.455 176.870 -0.036 0.000 0.978 228 L CA -0.084 54.731 54.840 -0.042 0.000 0.897 228 L CB 1.292 43.366 42.059 0.025 0.000 1.207 228 L HN 0.272 nan 8.230 nan 0.000 0.425 229 G N 0.987 109.759 108.800 -0.047 0.000 2.659 229 G HA2 0.493 4.453 3.960 0.000 0.000 0.197 229 G HA3 0.493 4.453 3.960 0.000 0.000 0.197 229 G C 0.755 175.708 174.900 0.090 0.000 1.099 229 G CA 0.463 45.575 45.100 0.021 0.000 0.759 229 G HN 1.423 nan 8.290 nan 0.000 0.715 230 G N -0.836 108.047 108.800 0.138 0.000 2.428 230 G HA2 0.013 3.973 3.960 0.000 0.000 0.199 230 G HA3 0.013 3.973 3.960 0.000 0.000 0.199 230 G C 1.004 176.064 174.900 0.265 0.000 1.005 230 G CA 1.259 46.566 45.100 0.344 0.000 0.671 230 G HN 0.903 nan 8.290 nan 0.000 0.485 231 E N 1.244 121.504 120.200 0.100 0.000 2.216 231 E HA 0.029 4.379 4.350 0.000 0.000 0.192 231 E C 1.839 178.438 176.600 -0.002 0.000 0.988 231 E CA 1.532 57.968 56.400 0.061 0.000 0.834 231 E CB -0.712 29.006 29.700 0.029 0.000 0.772 231 E HN 0.516 nan 8.360 nan 0.000 0.479 232 D N -0.170 120.146 120.400 -0.139 0.000 2.158 232 D HA -0.133 4.507 4.640 0.000 0.000 0.197 232 D C 1.706 177.817 176.300 -0.315 0.000 0.995 232 D CA 1.275 55.094 54.000 -0.302 0.000 0.846 232 D CB -0.370 40.114 40.800 -0.527 0.000 0.941 232 D HN 0.527 nan 8.370 nan 0.000 0.456 233 F N 1.766 121.679 119.950 -0.062 0.000 2.134 233 F HA -0.114 4.413 4.527 0.000 0.000 0.299 233 F C 2.175 178.044 175.800 0.115 0.000 1.097 233 F CA 0.877 58.868 58.000 -0.014 0.000 1.264 233 F CB -0.522 38.517 39.000 0.066 0.000 1.001 233 F HN -0.142 nan 8.300 nan 0.000 0.479 234 D N -0.459 120.106 120.400 0.274 0.000 2.309 234 D HA -0.159 4.481 4.640 0.000 0.000 0.212 234 D C 1.692 178.080 176.300 0.148 0.000 0.968 234 D CA 0.893 55.015 54.000 0.203 0.000 0.882 234 D CB -0.556 40.330 40.800 0.144 0.000 0.918 234 D HN 0.263 nan 8.370 nan 0.000 0.503 235 N N 0.338 119.092 118.700 0.090 0.000 2.416 235 N HA -0.004 4.736 4.740 0.000 0.000 0.177 235 N C 1.518 177.061 175.510 0.054 0.000 1.036 235 N CA 0.370 53.453 53.050 0.054 0.000 0.901 235 N CB 0.269 38.758 38.487 0.003 0.000 0.976 235 N HN 0.042 nan 8.380 nan 0.000 0.444 236 R N -0.292 120.241 120.500 0.056 0.000 2.119 236 R HA 0.104 4.444 4.340 0.000 0.000 0.222 236 R C 1.887 178.233 176.300 0.077 0.000 1.088 236 R CA 0.490 56.614 56.100 0.039 0.000 0.984 236 R CB -0.221 30.074 30.300 -0.008 0.000 0.884 236 R HN 0.245 nan 8.270 nan 0.000 0.447 237 L N 0.834 122.148 121.223 0.151 0.000 2.017 237 L HA -0.190 4.150 4.340 0.000 0.000 0.208 237 L C 2.936 179.931 176.870 0.209 0.000 1.073 237 L CA 1.591 56.529 54.840 0.163 0.000 0.745 237 L CB -1.013 41.230 42.059 0.307 0.000 0.894 237 L HN 0.174 nan 8.230 nan 0.000 0.432 238 V N 0.431 120.486 119.914 0.235 0.000 2.231 238 V HA -0.406 3.714 4.120 0.000 0.000 0.248 238 V C 2.488 178.680 176.094 0.164 0.000 1.054 238 V CA 3.450 65.891 62.300 0.235 0.000 1.015 238 V CB -1.729 30.180 31.823 0.143 0.000 0.638 238 V HN 0.537 nan 8.190 nan 0.000 0.444 239 N N -0.611 118.144 118.700 0.091 0.000 2.149 239 N HA -0.343 4.398 4.740 0.000 0.000 0.188 239 N C 1.958 177.488 175.510 0.034 0.000 1.019 239 N CA 2.088 55.166 53.050 0.047 0.000 0.857 239 N CB -0.878 37.624 38.487 0.026 0.000 0.997 239 N HN 0.985 nan 8.380 nan 0.000 0.426 240 H N -0.937 118.077 119.070 -0.094 0.000 2.387 240 H HA 0.008 4.564 4.556 0.000 0.000 0.299 240 H C 1.322 176.541 175.328 -0.182 0.000 1.099 240 H CA 2.055 57.979 56.048 -0.205 0.000 1.315 240 H CB -0.271 29.264 29.762 -0.377 0.000 1.380 240 H HN 0.513 nan 8.280 nan 0.000 0.513 241 F N -0.890 119.092 119.950 0.053 0.000 2.387 241 F HA 0.020 4.547 4.527 0.000 0.000 0.294 241 F C 2.488 178.251 175.800 -0.062 0.000 1.093 241 F CA 0.601 58.648 58.000 0.078 0.000 1.420 241 F CB -0.519 38.661 39.000 0.301 0.000 1.086 241 F HN 0.029 nan 8.300 nan 0.000 0.531 242 V N 0.430 120.393 119.914 0.082 0.000 2.469 242 V HA -0.264 3.856 4.120 0.000 0.000 0.251 242 V C 2.519 178.562 176.094 -0.085 0.000 1.064 242 V CA 2.323 64.589 62.300 -0.058 0.000 1.066 242 V CB -1.565 30.230 31.823 -0.048 0.000 0.667 242 V HN 0.470 nan 8.190 nan 0.000 0.461 243 E N 0.049 120.207 120.200 -0.070 0.000 2.158 243 E HA -0.218 4.132 4.350 0.000 0.000 0.191 243 E C 2.076 178.626 176.600 -0.083 0.000 0.982 243 E CA 1.088 57.439 56.400 -0.081 0.000 0.823 243 E CB -0.417 29.236 29.700 -0.079 0.000 0.766 243 E HN 0.797 nan 8.360 nan 0.000 0.468 244 E N -1.069 119.087 120.200 -0.072 0.000 2.072 244 E HA -0.098 4.252 4.350 0.000 0.000 0.191 244 E C 2.082 178.694 176.600 0.020 0.000 0.985 244 E CA 1.676 58.090 56.400 0.024 0.000 0.801 244 E CB -0.517 29.312 29.700 0.216 0.000 0.750 244 E HN 0.582 nan 8.360 nan 0.000 0.452 245 F N 0.855 120.741 119.950 -0.106 0.000 2.216 245 F HA -0.092 4.435 4.527 0.000 0.000 0.300 245 F C 2.588 178.326 175.800 -0.104 0.000 1.085 245 F CA 2.167 60.026 58.000 -0.235 0.000 1.326 245 F CB -1.749 36.971 39.000 -0.466 0.000 1.027 245 F HN 0.358 nan 8.300 nan 0.000 0.497 246 K N 0.431 120.777 120.400 -0.091 0.000 2.026 246 K HA -0.033 4.287 4.320 0.000 0.000 0.208 246 K C 2.379 178.955 176.600 -0.039 0.000 1.048 246 K CA 2.305 58.560 56.287 -0.053 0.000 0.929 246 K CB -1.717 30.749 32.500 -0.057 0.000 0.713 246 K HN 0.813 nan 8.250 nan 0.000 0.439 247 R N 0.570 121.040 120.500 -0.049 0.000 2.066 247 R HA 0.017 4.357 4.340 0.000 0.000 0.232 247 R C 2.876 179.142 176.300 -0.057 0.000 1.131 247 R CA 2.519 58.596 56.100 -0.038 0.000 0.955 247 R CB -1.583 28.699 30.300 -0.029 0.000 0.851 247 R HN 0.785 nan 8.270 nan 0.000 0.432 248 K N 1.322 121.648 120.400 -0.123 0.000 1.965 248 K HA -0.054 4.266 4.320 0.000 0.000 0.214 248 K C 1.218 177.698 176.600 -0.200 0.000 1.042 248 K CA 1.474 57.636 56.287 -0.209 0.000 0.950 248 K CB -0.850 31.440 32.500 -0.349 0.000 0.733 248 K HN 0.940 nan 8.250 nan 0.000 0.441 249 H N -0.734 118.375 119.070 0.065 0.000 2.685 249 H HA 0.563 5.119 4.556 0.000 0.000 0.286 249 H C 0.891 176.240 175.328 0.035 0.000 1.102 249 H CA -0.110 55.970 56.048 0.054 0.000 1.254 249 H CB 0.567 30.371 29.762 0.070 0.000 1.397 249 H HN 0.415 nan 8.280 nan 0.000 0.473 250 K N 1.523 121.991 120.400 0.114 0.000 2.678 250 K HA -0.020 4.300 4.320 0.000 0.000 0.194 250 K C 1.053 177.697 176.600 0.074 0.000 1.031 250 K CA 1.215 57.542 56.287 0.067 0.000 0.961 250 K CB -1.629 30.900 32.500 0.049 0.000 0.793 250 K HN 0.887 nan 8.250 nan 0.000 0.492 251 K N 0.051 120.520 120.400 0.115 0.000 2.126 251 K HA 0.536 4.856 4.320 0.000 0.000 0.257 251 K C 0.048 176.666 176.600 0.029 0.000 1.007 251 K CA 0.090 56.446 56.287 0.115 0.000 0.928 251 K CB 0.035 32.669 32.500 0.223 0.000 1.013 251 K HN 0.767 nan 8.250 nan 0.000 0.473 252 D N -0.461 119.926 120.400 -0.022 0.000 2.425 252 D HA 0.542 5.182 4.640 0.000 0.000 0.240 252 D C 0.690 176.792 176.300 -0.330 0.000 1.080 252 D CA 0.016 53.938 54.000 -0.130 0.000 0.836 252 D CB 0.930 41.687 40.800 -0.071 0.000 1.125 252 D HN 1.184 nan 8.370 nan 0.000 0.525 253 I N 0.574 120.840 120.570 -0.507 0.000 3.564 253 I HA 0.255 4.425 4.170 0.000 0.000 0.294 253 I C 1.825 177.644 176.117 -0.496 0.000 1.289 253 I CA 0.829 61.587 61.300 -0.903 0.000 1.325 253 I CB -1.263 36.270 38.000 -0.779 0.000 1.039 253 I HN 0.594 nan 8.210 nan 0.000 0.474 254 S N 0.394 115.933 115.700 -0.268 0.000 3.829 254 S HA 0.521 4.991 4.470 0.000 0.000 0.250 254 S C 0.545 175.096 174.600 -0.081 0.000 1.263 254 S CA 0.593 58.710 58.200 -0.138 0.000 0.955 254 S CB -0.151 62.996 63.200 -0.089 0.000 1.611 254 S HN 1.382 nan 8.310 nan 0.000 0.483 255 Q N 0.921 120.685 119.800 -0.060 0.000 2.340 255 Q HA 0.282 4.622 4.340 0.000 0.000 0.173 255 Q C 0.561 176.596 176.000 0.058 0.000 0.692 255 Q CA 0.263 56.082 55.803 0.027 0.000 0.904 255 Q CB -0.817 27.980 28.738 0.099 0.000 1.228 255 Q HN 0.982 nan 8.270 nan 0.000 0.387 256 N N 1.497 120.251 118.700 0.091 0.000 2.411 256 N HA 0.495 5.235 4.740 0.000 0.000 0.259 256 N C 1.106 176.649 175.510 0.056 0.000 1.103 256 N CA 0.845 53.960 53.050 0.108 0.000 0.954 256 N CB 0.652 39.260 38.487 0.202 0.000 1.085 256 N HN 0.988 nan 8.380 nan 0.000 0.485 257 K N 0.932 121.360 120.400 0.046 0.000 2.097 257 K HA -0.084 4.236 4.320 0.000 0.000 0.206 257 K C 2.642 179.263 176.600 0.035 0.000 1.049 257 K CA 2.122 58.429 56.287 0.033 0.000 0.933 257 K CB -1.185 31.333 32.500 0.030 0.000 0.717 257 K HN 0.937 nan 8.250 nan 0.000 0.442 258 R N 0.433 120.959 120.500 0.043 0.000 2.092 258 R HA 0.332 4.672 4.340 0.000 0.000 0.231 258 R C 2.799 179.126 176.300 0.045 0.000 1.119 258 R CA 1.859 57.984 56.100 0.042 0.000 0.970 258 R CB -1.439 28.886 30.300 0.042 0.000 0.864 258 R HN 0.810 nan 8.270 nan 0.000 0.440 259 A N 0.943 123.797 122.820 0.057 0.000 1.858 259 A HA 0.188 4.508 4.320 0.000 0.000 0.216 259 A C 2.829 180.429 177.584 0.028 0.000 1.190 259 A CA 2.425 54.492 52.037 0.051 0.000 0.617 259 A CB -1.034 18.002 19.000 0.060 0.000 0.827 259 A HN 1.060 nan 8.150 nan 0.000 0.443 260 V N 1.420 121.346 119.914 0.019 0.000 2.392 260 V HA -0.292 3.828 4.120 0.000 0.000 0.249 260 V C 2.529 178.643 176.094 0.033 0.000 1.059 260 V CA 3.041 65.353 62.300 0.020 0.000 1.051 260 V CB -0.976 30.854 31.823 0.013 0.000 0.658 260 V HN 0.733 nan 8.190 nan 0.000 0.455 261 R N 0.010 120.528 120.500 0.031 0.000 2.148 261 R HA 0.018 4.358 4.340 0.000 0.000 0.223 261 R C 2.287 178.605 176.300 0.031 0.000 1.088 261 R CA 1.423 57.543 56.100 0.032 0.000 0.985 261 R CB -0.650 29.667 30.300 0.028 0.000 0.880 261 R HN 0.489 nan 8.270 nan 0.000 0.451 262 R N 1.426 121.944 120.500 0.031 0.000 2.096 262 R HA -0.008 4.332 4.340 0.000 0.000 0.235 262 R C 2.252 178.570 176.300 0.029 0.000 1.127 262 R CA 1.553 57.669 56.100 0.026 0.000 0.968 262 R CB -1.300 29.017 30.300 0.028 0.000 0.861 262 R HN 0.214 nan 8.270 nan 0.000 0.440 263 L N 0.219 121.467 121.223 0.042 0.000 2.027 263 L HA -0.071 4.269 4.340 0.000 0.000 0.206 263 L C 3.371 180.285 176.870 0.073 0.000 1.074 263 L CA 2.591 57.468 54.840 0.062 0.000 0.745 263 L CB -0.617 41.495 42.059 0.089 0.000 0.898 263 L HN 0.537 nan 8.230 nan 0.000 0.433 264 R N -0.536 120.005 120.500 0.068 0.000 2.103 264 R HA -0.197 4.143 4.340 0.000 0.000 0.242 264 R C 2.202 178.532 176.300 0.051 0.000 1.142 264 R CA 2.478 58.618 56.100 0.067 0.000 0.960 264 R CB -2.382 27.950 30.300 0.054 0.000 0.858 264 R HN 0.577 nan 8.270 nan 0.000 0.439 265 T N -0.277 114.297 114.554 0.035 0.000 2.821 265 T HA 0.274 4.624 4.350 0.000 0.000 0.267 265 T C 2.446 177.151 174.700 0.008 0.000 1.046 265 T CA 2.542 64.653 62.100 0.019 0.000 1.139 265 T CB -0.379 68.496 68.868 0.012 0.000 0.871 265 T HN 0.716 nan 8.240 nan 0.000 0.454 266 A N 0.026 122.850 122.820 0.006 0.000 1.898 266 A HA 0.102 4.422 4.320 0.000 0.000 0.214 266 A C 2.760 180.341 177.584 -0.006 0.000 1.183 266 A CA 1.479 53.504 52.037 -0.020 0.000 0.622 266 A CB -0.944 18.030 19.000 -0.043 0.000 0.824 266 A HN 0.629 nan 8.150 nan 0.000 0.444 267 C N -0.959 118.370 119.300 0.048 0.000 2.440 267 C HA -0.026 4.434 4.460 0.000 0.000 0.278 267 C C 2.608 177.627 174.990 0.047 0.000 1.295 267 C CA 1.139 60.217 59.018 0.099 0.000 1.738 267 C CB -1.100 26.752 27.740 0.186 0.000 1.987 267 C HN 0.743 nan 8.230 nan 0.000 0.492 268 E N 0.957 121.180 120.200 0.039 0.000 2.058 268 E HA -0.252 4.098 4.350 0.000 0.000 0.194 268 E C 2.297 178.887 176.600 -0.016 0.000 0.997 268 E CA 1.626 58.039 56.400 0.021 0.000 0.801 268 E CB -0.007 29.709 29.700 0.026 0.000 0.746 268 E HN 0.730 nan 8.360 nan 0.000 0.450 269 R N -0.031 120.455 120.500 -0.024 0.000 2.153 269 R HA 0.145 4.485 4.340 0.000 0.000 0.218 269 R C 2.037 178.296 176.300 -0.067 0.000 1.072 269 R CA 1.186 57.260 56.100 -0.043 0.000 0.990 269 R CB -0.351 29.925 30.300 -0.039 0.000 0.889 269 R HN 0.091 nan 8.270 nan 0.000 0.452 270 A N 1.301 124.081 122.820 -0.067 0.000 1.898 270 A HA -0.047 4.273 4.320 0.000 0.000 0.216 270 A C 2.528 180.008 177.584 -0.173 0.000 1.181 270 A CA 2.050 54.034 52.037 -0.088 0.000 0.620 270 A CB -0.917 18.060 19.000 -0.039 0.000 0.819 270 A HN 0.502 nan 8.150 nan 0.000 0.442 271 K N -0.716 119.554 120.400 -0.217 0.000 2.057 271 K HA -0.137 4.183 4.320 0.000 0.000 0.207 271 K C 2.451 178.883 176.600 -0.280 0.000 1.049 271 K CA 2.471 58.506 56.287 -0.419 0.000 0.931 271 K CB -1.560 30.758 32.500 -0.304 0.000 0.714 271 K HN 0.728 nan 8.250 nan 0.000 0.440 272 R N 0.684 121.096 120.500 -0.146 0.000 2.096 272 R HA -0.077 4.263 4.340 0.000 0.000 0.235 272 R C 2.734 178.975 176.300 -0.098 0.000 1.127 272 R CA 2.296 58.337 56.100 -0.098 0.000 0.968 272 R CB -1.796 28.468 30.300 -0.061 0.000 0.861 272 R HN 0.636 nan 8.270 nan 0.000 0.440 273 T N 1.432 115.924 114.554 -0.104 0.000 2.708 273 T HA -0.014 4.336 4.350 0.000 0.000 0.266 273 T C 1.964 176.608 174.700 -0.094 0.000 1.037 273 T CA 1.315 63.363 62.100 -0.086 0.000 1.146 273 T CB -0.276 68.545 68.868 -0.078 0.000 0.865 273 T HN 0.338 nan 8.240 nan 0.000 0.435 274 L N 1.219 122.356 121.223 -0.144 0.000 2.551 274 L HA -0.082 4.258 4.340 0.000 0.000 0.230 274 L C 2.460 179.276 176.870 -0.090 0.000 1.163 274 L CA 0.584 55.339 54.840 -0.141 0.000 0.826 274 L CB -0.498 41.391 42.059 -0.284 0.000 0.943 274 L HN 0.254 nan 8.230 nan 0.000 0.452 275 S N -0.878 114.771 115.700 -0.086 0.000 2.446 275 S HA -0.063 4.407 4.470 0.000 0.000 0.225 275 S C 1.850 176.426 174.600 -0.040 0.000 1.016 275 S CA 1.210 59.380 58.200 -0.050 0.000 0.943 275 S CB 0.157 63.329 63.200 -0.047 0.000 0.786 275 S HN 0.610 nan 8.310 nan 0.000 0.508 276 S N -0.595 115.079 115.700 -0.042 0.000 2.603 276 S HA 0.386 4.856 4.470 0.000 0.000 0.232 276 S C 0.337 174.919 174.600 -0.030 0.000 1.016 276 S CA -0.539 57.642 58.200 -0.033 0.000 0.976 276 S CB 0.571 63.753 63.200 -0.031 0.000 0.921 276 S HN 0.104 nan 8.310 nan 0.000 0.516 277 S N 1.474 117.153 115.700 -0.034 0.000 2.570 277 S HA 0.505 4.975 4.470 0.000 0.000 0.286 277 S C 0.729 175.315 174.600 -0.023 0.000 1.099 277 S CA -0.359 57.825 58.200 -0.027 0.000 0.913 277 S CB 1.880 65.061 63.200 -0.030 0.000 1.085 277 S HN 0.452 nan 8.310 nan 0.000 0.480 278 T N -0.846 113.700 114.554 -0.013 0.000 3.100 278 T HA 0.194 4.544 4.350 0.000 0.000 0.253 278 T C -0.039 174.665 174.700 0.006 0.000 1.118 278 T CA 0.304 62.402 62.100 -0.003 0.000 1.058 278 T CB -0.137 68.730 68.868 -0.003 0.000 0.953 278 T HN 0.460 nan 8.240 nan 0.000 0.515 279 Q N 0.302 120.101 119.800 -0.002 0.000 2.416 279 Q HA 0.827 5.167 4.340 0.000 0.000 0.281 279 Q C -1.326 174.666 176.000 -0.012 0.000 1.067 279 Q CA -0.908 54.898 55.803 0.005 0.000 0.809 279 Q CB 1.979 30.721 28.738 0.007 0.000 1.418 279 Q HN 0.299 nan 8.270 nan 0.000 0.411 280 A N 0.464 123.279 122.820 -0.008 0.000 2.475 280 A HA 0.865 5.185 4.320 0.000 0.000 0.301 280 A C -0.835 176.729 177.584 -0.033 0.000 1.059 280 A CA -0.650 51.368 52.037 -0.031 0.000 0.710 280 A CB 1.834 20.804 19.000 -0.049 0.000 1.288 280 A HN 0.486 nan 8.150 nan 0.000 0.408 281 S N 0.762 116.423 115.700 -0.065 0.000 2.617 281 S HA 0.686 5.156 4.470 0.000 0.000 0.283 281 S C -0.786 173.712 174.600 -0.171 0.000 1.189 281 S CA -0.466 57.671 58.200 -0.104 0.000 1.036 281 S CB 0.817 63.959 63.200 -0.096 0.000 1.014 281 S HN 0.560 nan 8.310 nan 0.000 0.522 282 L N 3.022 124.086 121.223 -0.265 0.000 2.372 282 L HA 0.495 4.835 4.340 0.000 0.000 0.273 282 L C -0.981 175.622 176.870 -0.445 0.000 0.989 282 L CA -0.090 54.527 54.840 -0.372 0.000 0.841 282 L CB 1.388 43.089 42.059 -0.598 0.000 1.225 282 L HN 0.776 nan 8.230 nan 0.000 0.414 283 E N 6.047 125.995 120.200 -0.419 0.000 2.373 283 E HA 0.418 4.768 4.350 0.000 0.000 0.251 283 E C -1.163 175.193 176.600 -0.408 0.000 0.923 283 E CA -0.315 55.695 56.400 -0.650 0.000 0.798 283 E CB 2.214 31.438 29.700 -0.792 0.000 1.303 283 E HN 0.422 nan 8.360 nan 0.000 0.412 284 I N 2.141 122.556 120.570 -0.259 0.000 2.411 284 I HA 0.222 4.392 4.170 0.000 0.000 0.284 284 I C 0.167 176.319 176.117 0.057 0.000 1.012 284 I CA -0.486 60.779 61.300 -0.057 0.000 1.119 284 I CB 1.533 39.553 38.000 0.033 0.000 1.261 284 I HN 0.294 nan 8.210 nan 0.000 0.448 285 D N 3.628 124.072 120.400 0.074 0.000 2.091 285 D HA -0.024 4.616 4.640 0.000 0.000 0.199 285 D C 1.224 177.601 176.300 0.130 0.000 0.980 285 D CA 1.555 55.657 54.000 0.170 0.000 0.831 285 D CB 0.143 41.026 40.800 0.137 0.000 0.987 285 D HN 0.680 nan 8.370 nan 0.000 0.460 286 S N -0.780 114.970 115.700 0.084 0.000 2.520 286 S HA 0.664 5.134 4.470 0.000 0.000 0.324 286 S C 0.386 175.031 174.600 0.074 0.000 1.069 286 S CA -0.420 57.820 58.200 0.067 0.000 1.121 286 S CB 0.380 63.605 63.200 0.042 0.000 0.971 286 S HN 0.239 nan 8.310 nan 0.000 0.463 287 L N 1.109 122.391 121.223 0.098 0.000 2.948 287 L HA 0.740 5.080 4.340 0.000 0.000 0.259 287 L C 0.951 177.936 176.870 0.192 0.000 1.136 287 L CA 0.411 55.317 54.840 0.110 0.000 0.959 287 L CB -0.887 41.230 42.059 0.096 0.000 1.370 287 L HN 0.779 nan 8.230 nan 0.000 0.552 288 F N 0.464 120.393 119.950 -0.035 0.000 1.837 288 F HA 0.410 4.937 4.527 0.000 0.000 0.229 288 F C -0.346 175.432 175.800 -0.038 0.000 1.246 288 F CA 0.667 58.640 58.000 -0.044 0.000 1.302 288 F CB 0.604 39.562 39.000 -0.070 0.000 1.918 288 F HN 0.194 nan 8.300 nan 0.000 0.224 289 E N 0.091 120.156 120.200 -0.224 0.000 3.284 289 E HA 0.501 4.851 4.350 0.000 0.000 0.277 289 E C 0.333 176.850 176.600 -0.138 0.000 1.218 289 E CA -0.132 56.092 56.400 -0.294 0.000 0.925 289 E CB 0.644 30.036 29.700 -0.513 0.000 1.409 289 E HN 0.724 nan 8.360 nan 0.000 0.388 290 G N 1.573 110.329 108.800 -0.073 0.000 2.162 290 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 290 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 290 G C -0.075 174.805 174.900 -0.033 0.000 0.976 290 G CA 0.421 45.494 45.100 -0.044 0.000 0.655 290 G HN 0.559 nan 8.290 nan 0.000 0.533 291 I N 1.748 122.296 120.570 -0.037 0.000 2.411 291 I HA 0.483 4.654 4.170 0.000 0.000 0.284 291 I C -0.526 175.591 176.117 0.001 0.000 1.012 291 I CA -1.416 59.840 61.300 -0.074 0.000 1.119 291 I CB 0.965 38.834 38.000 -0.220 0.000 1.261 291 I HN 0.068 nan 8.210 nan 0.000 0.448 292 D N 6.751 127.202 120.400 0.085 0.000 2.339 292 D HA 0.117 4.757 4.640 0.000 0.000 0.245 292 D C -0.868 175.682 176.300 0.416 0.000 1.115 292 D CA 0.255 54.409 54.000 0.257 0.000 0.917 292 D CB 1.021 42.023 40.800 0.337 0.000 1.192 292 D HN 0.300 nan 8.370 nan 0.000 0.428 293 F N 2.017 122.125 119.950 0.264 0.000 2.366 293 F HA 0.245 4.772 4.527 0.000 0.000 0.366 293 F C -1.471 174.449 175.800 0.200 0.000 1.096 293 F CA -1.099 57.040 58.000 0.232 0.000 1.060 293 F CB 0.229 39.288 39.000 0.099 0.000 1.282 293 F HN 0.098 nan 8.300 nan 0.000 0.450 294 Y N 3.777 123.968 120.300 -0.182 0.000 2.345 294 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 294 Y C 0.510 176.179 175.900 -0.386 0.000 0.959 294 Y CA -0.563 57.388 58.100 -0.247 0.000 1.204 294 Y CB 1.691 40.096 38.460 -0.091 0.000 1.135 294 Y HN 0.578 nan 8.280 nan 0.000 0.477 295 T N 1.191 115.499 114.554 -0.410 0.000 2.645 295 T HA 0.807 5.157 4.350 0.000 0.000 0.300 295 T C -1.146 173.422 174.700 -0.219 0.000 1.210 295 T CA -0.323 61.564 62.100 -0.354 0.000 1.034 295 T CB 1.143 69.656 68.868 -0.590 0.000 1.537 295 T HN 0.569 nan 8.240 nan 0.000 0.492 296 S N 0.086 115.745 115.700 -0.069 0.000 2.615 296 S HA 0.811 5.281 4.470 0.000 0.000 0.269 296 S C -1.680 173.031 174.600 0.185 0.000 1.161 296 S CA -0.793 57.419 58.200 0.020 0.000 0.817 296 S CB 1.335 64.540 63.200 0.008 0.000 1.131 296 S HN 0.984 nan 8.310 nan 0.000 0.467 297 I N 1.451 122.128 120.570 0.179 0.000 2.752 297 I HA 0.582 4.752 4.170 0.000 0.000 0.295 297 I C -0.458 175.725 176.117 0.111 0.000 1.219 297 I CA -0.376 61.046 61.300 0.204 0.000 1.030 297 I CB 2.381 40.574 38.000 0.321 0.000 1.259 297 I HN 1.099 nan 8.210 nan 0.000 0.423 298 T N 2.377 116.986 114.554 0.092 0.000 2.899 298 T HA 0.337 4.687 4.350 0.000 0.000 0.284 298 T C 1.031 175.789 174.700 0.096 0.000 1.004 298 T CA -0.410 61.731 62.100 0.069 0.000 1.043 298 T CB 1.660 70.559 68.868 0.051 0.000 1.013 298 T HN 0.810 nan 8.240 nan 0.000 0.518 299 R N 1.242 121.789 120.500 0.079 0.000 2.096 299 R HA -0.132 4.208 4.340 0.000 0.000 0.240 299 R C 2.515 178.895 176.300 0.134 0.000 1.139 299 R CA 1.976 58.151 56.100 0.124 0.000 0.952 299 R CB -1.144 29.193 30.300 0.062 0.000 0.854 299 R HN 0.846 nan 8.270 nan 0.000 0.436 300 A N 0.489 123.346 122.820 0.060 0.000 1.940 300 A HA -0.208 4.112 4.320 0.000 0.000 0.219 300 A C 2.195 179.793 177.584 0.024 0.000 1.176 300 A CA 1.772 53.824 52.037 0.024 0.000 0.631 300 A CB -0.555 18.449 19.000 0.007 0.000 0.814 300 A HN 0.357 nan 8.150 nan 0.000 0.446 301 R N -1.083 119.440 120.500 0.038 0.000 2.075 301 R HA -0.067 4.273 4.340 0.000 0.000 0.232 301 R C 1.769 178.065 176.300 -0.006 0.000 1.126 301 R CA 1.730 57.826 56.100 -0.007 0.000 0.963 301 R CB -0.885 29.404 30.300 -0.018 0.000 0.858 301 R HN 0.511 nan 8.270 nan 0.000 0.435 302 F N 1.615 121.532 119.950 -0.054 0.000 2.075 302 F HA -0.139 4.388 4.527 0.000 0.000 0.297 302 F C 1.602 177.469 175.800 0.112 0.000 1.113 302 F CA 2.079 60.077 58.000 -0.003 0.000 1.218 302 F CB -0.435 38.588 39.000 0.039 0.000 0.984 302 F HN 0.127 nan 8.300 nan 0.000 0.472 303 E N -0.273 119.843 120.200 -0.139 0.000 2.085 303 E HA -0.297 4.053 4.350 0.000 0.000 0.194 303 E C 2.021 178.592 176.600 -0.048 0.000 0.994 303 E CA 1.533 57.845 56.400 -0.147 0.000 0.801 303 E CB -0.339 29.249 29.700 -0.187 0.000 0.743 303 E HN 0.477 nan 8.360 nan 0.000 0.453 304 E N 1.031 121.196 120.200 -0.059 0.000 2.150 304 E HA -0.113 4.237 4.350 0.000 0.000 0.193 304 E C 1.845 178.408 176.600 -0.062 0.000 0.985 304 E CA 0.691 57.065 56.400 -0.043 0.000 0.814 304 E CB -0.082 29.595 29.700 -0.039 0.000 0.752 304 E HN 0.224 nan 8.360 nan 0.000 0.466 305 L N -0.670 120.486 121.223 -0.111 0.000 2.156 305 L HA -0.083 4.257 4.340 0.000 0.000 0.208 305 L C 1.393 178.197 176.870 -0.110 0.000 1.095 305 L CA 0.647 55.414 54.840 -0.121 0.000 0.770 305 L CB 0.020 41.978 42.059 -0.168 0.000 0.914 305 L HN 0.237 nan 8.230 nan 0.000 0.439 306 C N -0.629 118.585 119.300 -0.143 0.000 2.492 306 C HA 0.103 4.563 4.460 0.000 0.000 0.317 306 C C 2.550 177.536 174.990 -0.006 0.000 1.347 306 C CA 0.027 58.947 59.018 -0.163 0.000 1.759 306 C CB -1.416 26.114 27.740 -0.349 0.000 2.127 306 C HN 0.574 nan 8.230 nan 0.000 0.579 307 S N 2.311 118.037 115.700 0.044 0.000 2.382 307 S HA -0.232 4.238 4.470 0.000 0.000 0.228 307 S C 1.385 176.042 174.600 0.095 0.000 1.027 307 S CA 2.308 60.574 58.200 0.110 0.000 0.991 307 S CB -0.409 62.815 63.200 0.040 0.000 0.823 307 S HN 0.752 nan 8.310 nan 0.000 0.469 308 D N 1.626 122.036 120.400 0.016 0.000 2.194 308 D HA -0.011 4.629 4.640 0.000 0.000 0.204 308 D C 1.971 178.253 176.300 -0.031 0.000 0.964 308 D CA 0.688 54.686 54.000 -0.004 0.000 0.846 308 D CB -0.625 40.157 40.800 -0.030 0.000 0.962 308 D HN 0.493 nan 8.370 nan 0.000 0.490 309 L N -0.936 120.216 121.223 -0.119 0.000 2.093 309 L HA -0.061 4.279 4.340 0.000 0.000 0.208 309 L C 2.114 178.940 176.870 -0.073 0.000 1.085 309 L CA 0.785 55.482 54.840 -0.239 0.000 0.755 309 L CB -0.509 41.191 42.059 -0.599 0.000 0.904 309 L HN -0.030 nan 8.230 nan 0.000 0.435 310 F N 0.376 120.403 119.950 0.128 0.000 2.113 310 F HA -0.130 4.397 4.527 0.000 0.000 0.297 310 F C 2.797 178.636 175.800 0.066 0.000 1.103 310 F CA 1.164 59.247 58.000 0.139 0.000 1.248 310 F CB -0.590 38.442 39.000 0.053 0.000 0.999 310 F HN -0.110 nan 8.300 nan 0.000 0.475 311 R N 0.082 120.710 120.500 0.214 0.000 2.105 311 R HA -0.170 4.170 4.340 0.000 0.000 0.239 311 R C 2.373 178.725 176.300 0.087 0.000 1.135 311 R CA 1.684 57.849 56.100 0.109 0.000 0.967 311 R CB -0.692 29.646 30.300 0.064 0.000 0.861 311 R HN 0.372 nan 8.270 nan 0.000 0.442 312 S N 0.014 115.764 115.700 0.084 0.000 2.500 312 S HA -0.107 4.363 4.470 0.000 0.000 0.239 312 S C 1.768 176.476 174.600 0.179 0.000 0.989 312 S CA 1.421 59.671 58.200 0.083 0.000 0.951 312 S CB -0.435 62.785 63.200 0.034 0.000 0.759 312 S HN 0.454 nan 8.310 nan 0.000 0.523 313 T N -0.481 114.220 114.554 0.245 0.000 3.163 313 T HA 0.230 4.580 4.350 0.000 0.000 0.260 313 T C 1.305 176.292 174.700 0.478 0.000 1.156 313 T CA 0.391 62.764 62.100 0.455 0.000 1.072 313 T CB -0.499 68.646 68.868 0.462 0.000 0.937 313 T HN 0.471 nan 8.240 nan 0.000 0.528 314 L N -0.501 120.829 121.223 0.179 0.000 2.616 314 L HA 0.342 4.682 4.340 0.000 0.000 0.229 314 L C 2.484 179.322 176.870 -0.053 0.000 1.110 314 L CA 0.105 54.921 54.840 -0.040 0.000 0.884 314 L CB -0.054 41.833 42.059 -0.286 0.000 1.115 314 L HN 0.221 nan 8.230 nan 0.000 0.481 315 E N 0.968 121.186 120.200 0.030 0.000 2.017 315 E HA -0.186 4.164 4.350 0.000 0.000 0.193 315 E C -0.712 175.870 176.600 -0.031 0.000 0.997 315 E CA 1.389 57.790 56.400 0.001 0.000 0.804 315 E CB -0.748 28.964 29.700 0.020 0.000 0.757 315 E HN 0.334 nan 8.360 nan 0.000 0.448 316 P HA -0.128 nan 4.420 nan 0.000 0.219 316 P C 1.175 178.419 177.300 -0.094 0.000 1.146 316 P CA 0.880 63.871 63.100 -0.181 0.000 0.808 316 P CB 0.134 31.520 31.700 -0.524 0.000 0.779 317 V N 0.072 119.983 119.914 -0.006 0.000 2.379 317 V HA -0.207 3.913 4.120 0.000 0.000 0.245 317 V C 2.252 178.386 176.094 0.066 0.000 1.044 317 V CA 1.765 64.116 62.300 0.085 0.000 1.036 317 V CB -1.038 30.862 31.823 0.127 0.000 0.664 317 V HN 0.173 nan 8.190 nan 0.000 0.453 318 E N 0.322 120.517 120.200 -0.009 0.000 2.152 318 E HA -0.165 4.185 4.350 0.000 0.000 0.192 318 E C 2.477 179.104 176.600 0.045 0.000 0.983 318 E CA 1.427 57.849 56.400 0.038 0.000 0.818 318 E CB -0.194 29.511 29.700 0.008 0.000 0.758 318 E HN 0.683 nan 8.360 nan 0.000 0.467 319 K N 1.142 121.550 120.400 0.013 0.000 2.001 319 K HA 0.042 4.362 4.320 0.000 0.000 0.208 319 K C 2.191 178.803 176.600 0.020 0.000 1.048 319 K CA 1.268 57.559 56.287 0.006 0.000 0.932 319 K CB -1.177 31.309 32.500 -0.023 0.000 0.715 319 K HN 0.181 nan 8.250 nan 0.000 0.437 320 A N 0.958 123.789 122.820 0.019 0.000 1.917 320 A HA -0.055 4.265 4.320 0.000 0.000 0.219 320 A C 2.494 180.120 177.584 0.070 0.000 1.182 320 A CA 1.698 53.757 52.037 0.037 0.000 0.633 320 A CB -0.479 18.544 19.000 0.038 0.000 0.819 320 A HN 0.454 nan 8.150 nan 0.000 0.448 321 L N -1.414 119.870 121.223 0.102 0.000 2.083 321 L HA -0.179 4.161 4.340 0.000 0.000 0.209 321 L C 2.871 179.789 176.870 0.082 0.000 1.083 321 L CA 1.341 56.253 54.840 0.119 0.000 0.752 321 L CB -0.412 41.753 42.059 0.176 0.000 0.899 321 L HN 0.363 nan 8.230 nan 0.000 0.433 322 R N -0.027 120.512 120.500 0.065 0.000 2.070 322 R HA -0.166 4.174 4.340 0.000 0.000 0.233 322 R C 1.964 178.288 176.300 0.039 0.000 1.137 322 R CA 1.800 57.928 56.100 0.047 0.000 0.945 322 R CB -0.373 29.948 30.300 0.036 0.000 0.845 322 R HN 0.326 nan 8.270 nan 0.000 0.430 323 D N 0.449 120.871 120.400 0.036 0.000 2.123 323 D HA -0.146 4.494 4.640 0.000 0.000 0.196 323 D C 1.554 177.878 176.300 0.039 0.000 0.992 323 D CA 1.592 55.611 54.000 0.033 0.000 0.833 323 D CB -0.252 40.565 40.800 0.028 0.000 0.954 323 D HN 0.276 nan 8.370 nan 0.000 0.455 324 A N -0.132 122.716 122.820 0.048 0.000 2.209 324 A HA 0.260 4.580 4.320 0.000 0.000 0.212 324 A C 1.413 179.025 177.584 0.048 0.000 1.158 324 A CA 1.663 53.731 52.037 0.052 0.000 0.742 324 A CB -0.836 18.202 19.000 0.062 0.000 0.790 324 A HN 0.292 nan 8.150 nan 0.000 0.472 325 K N -1.377 119.050 120.400 0.045 0.000 3.117 325 K HA -0.136 4.184 4.320 0.000 0.000 0.269 325 K C -0.155 176.470 176.600 0.041 0.000 1.098 325 K CA 1.684 57.995 56.287 0.039 0.000 0.785 325 K CB -3.030 29.489 32.500 0.033 0.000 1.242 325 K HN 0.697 nan 8.250 nan 0.000 0.491 326 L N -0.645 120.609 121.223 0.051 0.000 2.301 326 L HA 0.775 5.115 4.340 0.000 0.000 0.264 326 L C 0.283 177.189 176.870 0.061 0.000 1.016 326 L CA -1.344 53.527 54.840 0.052 0.000 0.821 326 L CB 1.955 44.048 42.059 0.058 0.000 1.346 326 L HN 0.363 nan 8.230 nan 0.000 0.429 327 D N -0.439 119.989 120.400 0.047 0.000 2.326 327 D HA 0.256 4.896 4.640 0.000 0.000 0.251 327 D C 0.631 176.975 176.300 0.073 0.000 1.023 327 D CA -0.534 53.493 54.000 0.045 0.000 0.966 327 D CB 1.602 42.406 40.800 0.007 0.000 1.156 327 D HN 0.430 nan 8.370 nan 0.000 0.494 328 K N 1.104 121.544 120.400 0.067 0.000 2.034 328 K HA -0.203 4.117 4.320 0.000 0.000 0.214 328 K C 1.758 178.458 176.600 0.166 0.000 1.051 328 K CA 1.782 58.174 56.287 0.176 0.000 0.931 328 K CB -0.410 31.959 32.500 -0.218 0.000 0.715 328 K HN 0.379 nan 8.250 nan 0.000 0.446 329 A N 1.445 124.279 122.820 0.024 0.000 2.234 329 A HA -0.193 4.127 4.320 0.000 0.000 0.216 329 A C 1.758 179.294 177.584 -0.080 0.000 1.167 329 A CA 1.249 53.277 52.037 -0.015 0.000 0.698 329 A CB -0.356 18.623 19.000 -0.035 0.000 0.779 329 A HN 0.394 nan 8.150 nan 0.000 0.475 330 Q N -0.737 119.012 119.800 -0.084 0.000 2.392 330 Q HA 0.172 4.512 4.340 0.000 0.000 0.203 330 Q C -0.330 175.446 176.000 -0.374 0.000 0.917 330 Q CA -0.137 55.548 55.803 -0.197 0.000 0.939 330 Q CB 0.346 29.041 28.738 -0.072 0.000 1.063 330 Q HN 0.464 nan 8.270 nan 0.000 0.516 331 I N 1.173 121.603 120.570 -0.233 0.000 2.396 331 I HA 0.019 4.189 4.170 0.000 0.000 0.289 331 I C 0.710 176.629 176.117 -0.330 0.000 1.056 331 I CA 0.417 61.567 61.300 -0.250 0.000 1.365 331 I CB 0.740 38.600 38.000 -0.233 0.000 1.407 331 I HN 0.163 nan 8.210 nan 0.000 0.509 332 H N 2.996 122.031 119.070 -0.059 0.000 2.451 332 H HA 0.184 4.740 4.556 0.000 0.000 0.294 332 H C -0.316 174.964 175.328 -0.080 0.000 1.028 332 H CA 0.474 56.490 56.048 -0.053 0.000 1.349 332 H CB 0.544 30.286 29.762 -0.033 0.000 1.444 332 H HN 0.501 nan 8.280 nan 0.000 0.538 333 D N 0.437 120.846 120.400 0.015 0.000 2.738 333 D HA 0.366 5.006 4.640 0.000 0.000 0.237 333 D C -0.822 175.409 176.300 -0.116 0.000 1.123 333 D CA -0.401 53.575 54.000 -0.039 0.000 0.856 333 D CB 3.104 43.908 40.800 0.008 0.000 1.552 333 D HN 0.024 nan 8.370 nan 0.000 0.480 334 L N 1.223 122.357 121.223 -0.148 0.000 2.409 334 L HA 0.490 4.830 4.340 0.000 0.000 0.272 334 L C -0.726 176.053 176.870 -0.151 0.000 0.980 334 L CA -0.948 53.792 54.840 -0.168 0.000 0.826 334 L CB 2.276 44.200 42.059 -0.224 0.000 1.268 334 L HN 0.011 nan 8.230 nan 0.000 0.407 335 V N 4.389 124.254 119.914 -0.082 0.000 2.555 335 V HA 0.470 4.590 4.120 0.000 0.000 0.302 335 V C -0.129 175.984 176.094 0.033 0.000 1.038 335 V CA -0.518 61.724 62.300 -0.097 0.000 0.887 335 V CB 2.361 34.184 31.823 -0.000 0.000 0.991 335 V HN 0.512 nan 8.190 nan 0.000 0.434 336 L N 5.080 126.315 121.223 0.020 0.000 2.280 336 L HA 0.675 5.015 4.340 0.000 0.000 0.287 336 L C -0.741 176.229 176.870 0.166 0.000 1.023 336 L CA -0.483 54.434 54.840 0.128 0.000 0.819 336 L CB 1.708 43.808 42.059 0.068 0.000 1.212 336 L HN 0.377 nan 8.230 nan 0.000 0.420 337 V N 1.746 121.780 119.914 0.199 0.000 2.914 337 V HA 0.903 5.023 4.120 0.000 0.000 0.314 337 V C 0.200 176.383 176.094 0.148 0.000 1.084 337 V CA -0.436 61.957 62.300 0.156 0.000 0.963 337 V CB 1.905 33.807 31.823 0.132 0.000 1.025 337 V HN 0.955 nan 8.190 nan 0.000 0.432 338 G N 2.403 111.268 108.800 0.108 0.000 2.785 338 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 338 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 338 G C 0.695 175.644 174.900 0.082 0.000 1.155 338 G CA -0.083 45.073 45.100 0.093 0.000 0.760 338 G HN 1.454 nan 8.290 nan 0.000 0.624 339 G N 0.033 108.868 108.800 0.057 0.000 2.450 339 G HA2 0.037 3.998 3.960 0.000 0.000 0.220 339 G HA3 0.037 3.998 3.960 0.000 0.000 0.220 339 G C 1.961 176.888 174.900 0.047 0.000 1.130 339 G CA 1.951 47.073 45.100 0.038 0.000 0.760 339 G HN 1.459 nan 8.290 nan 0.000 0.557 340 S N 0.500 116.239 115.700 0.064 0.000 2.515 340 S HA -0.080 4.390 4.470 0.000 0.000 0.231 340 S C 2.436 177.088 174.600 0.086 0.000 0.987 340 S CA 1.384 59.624 58.200 0.067 0.000 0.936 340 S CB -0.242 63.005 63.200 0.079 0.000 0.766 340 S HN 0.684 nan 8.310 nan 0.000 0.528 341 T N 0.431 115.054 114.554 0.116 0.000 3.113 341 T HA 0.069 4.419 4.350 0.000 0.000 0.263 341 T C 1.475 176.204 174.700 0.048 0.000 1.143 341 T CA 0.329 62.501 62.100 0.119 0.000 1.090 341 T CB -0.255 68.718 68.868 0.175 0.000 0.922 341 T HN 0.331 nan 8.240 nan 0.000 0.521 342 R N 0.497 121.017 120.500 0.033 0.000 2.189 342 R HA 0.238 4.578 4.340 0.000 0.000 0.218 342 R C 0.509 176.803 176.300 -0.010 0.000 1.074 342 R CA 0.329 56.434 56.100 0.007 0.000 0.991 342 R CB -0.441 29.860 30.300 0.003 0.000 0.883 342 R HN 0.463 nan 8.270 nan 0.000 0.457 343 I N 3.065 123.632 120.570 -0.005 0.000 2.664 343 I HA -0.025 4.145 4.170 0.000 0.000 0.284 343 I C -1.517 174.557 176.117 -0.071 0.000 1.154 343 I CA -1.362 59.927 61.300 -0.019 0.000 1.402 343 I CB 0.663 38.672 38.000 0.015 0.000 1.395 343 I HN -0.183 nan 8.210 nan 0.000 0.545 344 P HA -0.239 nan 4.420 nan 0.000 0.217 344 P C 1.566 178.749 177.300 -0.194 0.000 1.151 344 P CA 1.285 64.318 63.100 -0.112 0.000 0.849 344 P CB 0.184 31.832 31.700 -0.087 0.000 0.787 345 K N -0.175 120.023 120.400 -0.338 0.000 2.097 345 K HA -0.107 4.213 4.320 0.000 0.000 0.206 345 K C 1.760 178.101 176.600 -0.431 0.000 1.049 345 K CA 1.266 57.217 56.287 -0.559 0.000 0.933 345 K CB -1.023 30.722 32.500 -1.258 0.000 0.717 345 K HN -0.123 nan 8.250 nan 0.000 0.442 346 V N 1.454 121.187 119.914 -0.302 0.000 2.287 346 V HA -0.313 3.807 4.120 0.000 0.000 0.248 346 V C 2.388 178.365 176.094 -0.195 0.000 1.053 346 V CA 2.187 64.406 62.300 -0.136 0.000 1.027 346 V CB -0.628 31.200 31.823 0.008 0.000 0.646 346 V HN 0.456 nan 8.190 nan 0.000 0.447 347 Q N -0.225 119.478 119.800 -0.161 0.000 2.020 347 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 347 Q C 2.380 178.311 176.000 -0.116 0.000 0.982 347 Q CA 1.670 57.390 55.803 -0.138 0.000 0.838 347 Q CB -0.265 28.415 28.738 -0.097 0.000 0.899 347 Q HN 0.550 nan 8.270 nan 0.000 0.423 348 K N 0.633 120.959 120.400 -0.123 0.000 2.063 348 K HA -0.135 4.185 4.320 0.000 0.000 0.208 348 K C 2.025 178.578 176.600 -0.079 0.000 1.048 348 K CA 1.040 57.268 56.287 -0.099 0.000 0.928 348 K CB -0.101 32.326 32.500 -0.122 0.000 0.713 348 K HN 0.113 nan 8.250 nan 0.000 0.442 349 L N 0.127 121.286 121.223 -0.107 0.000 2.027 349 L HA -0.187 4.153 4.340 0.000 0.000 0.206 349 L C 2.198 179.058 176.870 -0.017 0.000 1.074 349 L CA 0.590 55.391 54.840 -0.064 0.000 0.745 349 L CB -0.231 41.781 42.059 -0.077 0.000 0.898 349 L HN 0.176 nan 8.230 nan 0.000 0.433 350 L N -0.385 120.801 121.223 -0.062 0.000 2.046 350 L HA -0.263 4.077 4.340 0.000 0.000 0.208 350 L C 2.519 179.501 176.870 0.187 0.000 1.077 350 L CA 1.779 56.626 54.840 0.011 0.000 0.747 350 L CB -0.498 41.453 42.059 -0.181 0.000 0.896 350 L HN 0.278 nan 8.230 nan 0.000 0.432 351 Q N -1.270 118.578 119.800 0.081 0.000 2.123 351 Q HA -0.221 4.119 4.340 0.000 0.000 0.199 351 Q C 1.850 177.905 176.000 0.091 0.000 0.966 351 Q CA 1.675 57.535 55.803 0.095 0.000 0.845 351 Q CB 0.035 28.785 28.738 0.020 0.000 0.907 351 Q HN 0.584 nan 8.270 nan 0.000 0.439 352 D N -0.795 119.637 120.400 0.054 0.000 2.117 352 D HA -0.186 4.454 4.640 0.000 0.000 0.197 352 D C 1.459 177.780 176.300 0.035 0.000 0.987 352 D CA 0.992 55.011 54.000 0.031 0.000 0.829 352 D CB -0.104 40.704 40.800 0.013 0.000 0.961 352 D HN 0.298 nan 8.370 nan 0.000 0.460 353 F N -0.145 119.738 119.950 -0.112 0.000 2.134 353 F HA 0.018 4.545 4.527 0.000 0.000 0.299 353 F C 0.694 176.307 175.800 -0.312 0.000 1.097 353 F CA 0.955 58.806 58.000 -0.248 0.000 1.264 353 F CB -0.097 38.680 39.000 -0.372 0.000 1.001 353 F HN -0.129 nan 8.300 nan 0.000 0.479 354 F N 2.496 122.478 119.950 0.053 0.000 2.759 354 F HA 0.241 4.768 4.527 0.000 0.000 0.322 354 F C 0.319 176.080 175.800 -0.065 0.000 1.199 354 F CA -0.855 57.120 58.000 -0.042 0.000 1.272 354 F CB -1.355 37.679 39.000 0.057 0.000 1.467 354 F HN -0.064 nan 8.300 nan 0.000 0.561 355 N N 1.321 120.026 118.700 0.008 0.000 2.700 355 N HA -0.240 4.500 4.740 0.000 0.000 0.265 355 N C 1.414 176.939 175.510 0.024 0.000 0.975 355 N CA 1.158 54.204 53.050 -0.006 0.000 0.800 355 N CB -1.062 37.409 38.487 -0.026 0.000 0.908 355 N HN 0.830 nan 8.380 nan 0.000 0.551 356 G N -0.572 108.247 108.800 0.032 0.000 2.180 356 G HA2 -0.428 3.532 3.960 0.000 0.000 0.263 356 G HA3 -0.428 3.532 3.960 0.000 0.000 0.263 356 G C 0.263 175.177 174.900 0.024 0.000 0.989 356 G CA 0.774 45.887 45.100 0.022 0.000 0.692 356 G HN 0.834 nan 8.290 nan 0.000 0.526 357 R N 1.037 121.565 120.500 0.046 0.000 2.522 357 R HA 0.243 4.583 4.340 0.000 0.000 0.284 357 R C 0.159 176.456 176.300 -0.003 0.000 1.032 357 R CA -0.144 55.969 56.100 0.022 0.000 1.049 357 R CB 0.259 30.575 30.300 0.027 0.000 0.956 357 R HN 0.268 nan 8.270 nan 0.000 0.422 358 D N 4.066 124.452 120.400 -0.023 0.000 2.419 358 D HA 0.008 4.648 4.640 0.000 0.000 0.236 358 D C -0.038 176.218 176.300 -0.074 0.000 1.165 358 D CA 0.531 54.506 54.000 -0.041 0.000 0.882 358 D CB 0.668 41.445 40.800 -0.039 0.000 1.201 358 D HN 0.391 nan 8.370 nan 0.000 0.443 359 L N 1.846 123.016 121.223 -0.088 0.000 2.322 359 L HA 0.255 4.595 4.340 0.000 0.000 0.281 359 L C 0.435 177.186 176.870 -0.198 0.000 1.014 359 L CA -0.872 53.890 54.840 -0.131 0.000 0.815 359 L CB 1.241 43.239 42.059 -0.103 0.000 1.247 359 L HN 0.079 nan 8.230 nan 0.000 0.421 360 N N 3.926 122.422 118.700 -0.340 0.000 2.411 360 N HA 0.129 4.869 4.740 0.000 0.000 0.259 360 N C 0.232 175.399 175.510 -0.572 0.000 1.103 360 N CA -0.018 52.609 53.050 -0.704 0.000 0.954 360 N CB 1.210 38.946 38.487 -1.251 0.000 1.085 360 N HN 0.698 nan 8.380 nan 0.000 0.485 361 K N -1.262 118.991 120.400 -0.244 0.000 2.612 361 K HA 0.009 4.329 4.320 0.000 0.000 0.199 361 K C 0.996 177.673 176.600 0.128 0.000 1.520 361 K CA -0.171 56.123 56.287 0.011 0.000 1.039 361 K CB -0.318 32.165 32.500 -0.028 0.000 1.286 361 K HN 0.238 nan 8.250 nan 0.000 0.622 362 S N 1.136 116.950 115.700 0.190 0.000 2.423 362 S HA 0.064 4.534 4.470 0.000 0.000 0.231 362 S C 0.949 175.596 174.600 0.079 0.000 1.014 362 S CA 0.006 58.281 58.200 0.125 0.000 0.965 362 S CB -0.637 62.632 63.200 0.115 0.000 0.785 362 S HN 0.325 nan 8.310 nan 0.000 0.495 363 I N 2.853 123.471 120.570 0.080 0.000 2.416 363 I HA 0.142 4.312 4.170 0.000 0.000 0.288 363 I C 0.598 176.709 176.117 -0.009 0.000 1.051 363 I CA -0.503 60.730 61.300 -0.112 0.000 1.375 363 I CB 0.329 38.017 38.000 -0.519 0.000 1.407 363 I HN 0.230 nan 8.210 nan 0.000 0.516 364 N N 8.787 127.483 118.700 -0.008 0.000 2.142 364 N HA -0.083 4.657 4.740 0.000 0.000 0.282 364 N C -1.424 174.100 175.510 0.022 0.000 1.342 364 N CA -0.724 52.333 53.050 0.010 0.000 0.831 364 N CB 0.738 39.228 38.487 0.006 0.000 1.083 364 N HN 0.393 nan 8.380 nan 0.000 0.492 365 P HA -0.155 nan 4.420 nan 0.000 0.223 365 P C -0.128 177.201 177.300 0.049 0.000 1.144 365 P CA 1.168 64.306 63.100 0.063 0.000 0.783 365 P CB 0.253 31.995 31.700 0.071 0.000 0.771 366 D N -0.143 120.271 120.400 0.023 0.000 2.333 366 D HA -0.028 4.612 4.640 0.000 0.000 0.208 366 D C 1.424 177.736 176.300 0.020 0.000 0.984 366 D CA 0.758 54.765 54.000 0.011 0.000 0.873 366 D CB 0.206 40.987 40.800 -0.031 0.000 0.935 366 D HN 0.404 nan 8.370 nan 0.000 0.521 367 E N 0.022 120.238 120.200 0.026 0.000 2.539 367 E HA 0.217 4.567 4.350 0.000 0.000 0.215 367 E C 1.715 178.356 176.600 0.068 0.000 0.965 367 E CA -0.090 56.337 56.400 0.045 0.000 1.019 367 E CB 0.678 30.408 29.700 0.050 0.000 1.059 367 E HN 0.033 nan 8.360 nan 0.000 0.496 368 A N 1.025 123.860 122.820 0.025 0.000 2.019 368 A HA -0.108 4.212 4.320 0.000 0.000 0.219 368 A C 2.280 179.882 177.584 0.030 0.000 1.164 368 A CA 0.980 52.998 52.037 -0.030 0.000 0.644 368 A CB -0.298 18.683 19.000 -0.032 0.000 0.805 368 A HN 0.101 nan 8.150 nan 0.000 0.449 369 V N -0.661 119.279 119.914 0.044 0.000 2.407 369 V HA -0.119 4.001 4.120 0.000 0.000 0.245 369 V C 3.001 179.120 176.094 0.041 0.000 1.041 369 V CA 1.637 63.955 62.300 0.030 0.000 1.040 369 V CB -0.926 30.903 31.823 0.010 0.000 0.671 369 V HN 0.577 nan 8.190 nan 0.000 0.455 370 A N -1.119 121.733 122.820 0.053 0.000 1.930 370 A HA -0.253 4.067 4.320 0.000 0.000 0.217 370 A C 2.134 179.763 177.584 0.075 0.000 1.175 370 A CA 1.898 53.963 52.037 0.046 0.000 0.627 370 A CB -0.786 18.233 19.000 0.033 0.000 0.815 370 A HN 0.634 nan 8.150 nan 0.000 0.443 371 Y N 0.525 120.806 120.300 -0.032 0.000 2.097 371 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 371 Y C 2.540 178.427 175.900 -0.022 0.000 1.152 371 Y CA 1.677 59.758 58.100 -0.031 0.000 1.136 371 Y CB -0.519 37.897 38.460 -0.073 0.000 0.975 371 Y HN 0.299 nan 8.280 nan 0.000 0.498 372 G N -0.625 108.324 108.800 0.249 0.000 2.432 372 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 372 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 372 G C 1.719 176.651 174.900 0.053 0.000 1.135 372 G CA 0.817 45.999 45.100 0.136 0.000 0.767 372 G HN 0.596 nan 8.290 nan 0.000 0.550 373 A N 1.176 124.014 122.820 0.031 0.000 1.902 373 A HA 0.294 4.614 4.320 0.000 0.000 0.217 373 A C 2.809 180.392 177.584 -0.001 0.000 1.181 373 A CA 2.171 54.208 52.037 0.000 0.000 0.623 373 A CB -0.748 18.249 19.000 -0.004 0.000 0.818 373 A HN 0.735 nan 8.150 nan 0.000 0.443 374 A N -0.569 122.253 122.820 0.003 0.000 1.898 374 A HA 0.031 4.351 4.320 0.000 0.000 0.216 374 A C 2.223 179.806 177.584 -0.002 0.000 1.181 374 A CA 1.715 53.753 52.037 0.001 0.000 0.620 374 A CB -0.879 18.106 19.000 -0.025 0.000 0.819 374 A HN 0.368 nan 8.150 nan 0.000 0.442 375 V N -0.214 119.694 119.914 -0.010 0.000 2.295 375 V HA -0.280 3.840 4.120 0.000 0.000 0.246 375 V C 2.752 178.755 176.094 -0.151 0.000 1.049 375 V CA 2.359 64.599 62.300 -0.100 0.000 1.024 375 V CB -0.766 31.068 31.823 0.018 0.000 0.648 375 V HN 0.662 nan 8.190 nan 0.000 0.447 376 Q N 0.464 120.226 119.800 -0.063 0.000 2.084 376 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 376 Q C 2.151 178.114 176.000 -0.062 0.000 0.978 376 Q CA 2.144 57.915 55.803 -0.053 0.000 0.844 376 Q CB -0.711 28.010 28.738 -0.027 0.000 0.898 376 Q HN 0.599 nan 8.270 nan 0.000 0.426 377 A N 0.177 122.967 122.820 -0.049 0.000 1.908 377 A HA -0.107 4.213 4.320 0.000 0.000 0.218 377 A C 2.275 179.828 177.584 -0.051 0.000 1.181 377 A CA 2.029 54.046 52.037 -0.033 0.000 0.627 377 A CB -1.157 17.838 19.000 -0.007 0.000 0.818 377 A HN 0.502 nan 8.150 nan 0.000 0.445 378 A N -0.136 122.623 122.820 -0.101 0.000 1.902 378 A HA -0.066 4.254 4.320 0.000 0.000 0.217 378 A C 2.104 179.588 177.584 -0.167 0.000 1.181 378 A CA 1.475 53.420 52.037 -0.153 0.000 0.623 378 A CB -0.604 18.177 19.000 -0.367 0.000 0.818 378 A HN 0.503 nan 8.150 nan 0.000 0.443 379 I N -0.164 120.295 120.570 -0.185 0.000 2.226 379 I HA -0.176 3.994 4.170 0.000 0.000 0.245 379 I C 1.171 177.247 176.117 -0.068 0.000 1.100 379 I CA 0.489 61.713 61.300 -0.126 0.000 1.374 379 I CB -0.357 37.583 38.000 -0.101 0.000 1.057 379 I HN 0.247 nan 8.210 nan 0.000 0.413 382 G N 0.000 108.792 108.800 -0.014 0.000 5.446 382 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 382 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925