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 2aus_1_C DATA FIRST_RESID 12 DATA SEQUENCE ADIKREVIVK DDKAETNPKW GFPPDKRPIE LHIQYGVINL DKPPGPTSHE DATA SEQUENCE VVAWIKRILN LEKAGHGGTL DPKVSGVLPV ALERATRVVQ ALLPAGKEYV DATA SEQUENCE ALMHLHGDVP EDKIRAVMKE FEGEIIQXXX XXXXXXXXXR TRKVYYIEIL DATA SEQUENCE EIDGRDVLFR VGVEAGTYIR SLIHHIGLAL GVGAHMAELR RTRSGPFKED DATA SEQUENCE ETLVTLHDLV DYYHFWKEDG IEEYIRKAIQ PMEKAVEHLP KIWIKDSAVA DATA SEQUENCE AVAHGANLTV PGIVKLNAGI KKGDLVAIMT LKDELVALGK AMMSTQEMIE DATA SEQUENCE RSKGIAVDVE KVFMPRDWYP KLW 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.406 177.584 -0.297 0.000 1.274 12 A CA 0.000 51.886 52.037 -0.252 0.000 0.836 12 A CB 0.000 18.877 19.000 -0.204 0.000 0.831 13 D N 1.500 121.711 120.400 -0.315 0.000 2.945 13 D HA 0.238 4.878 4.640 0.000 0.000 0.366 13 D C -0.371 175.809 176.300 -0.200 0.000 1.352 13 D CA -0.039 53.692 54.000 -0.448 0.000 0.810 13 D CB 0.005 40.363 40.800 -0.738 0.000 1.170 13 D HN 0.445 nan 8.370 nan 0.000 0.461 14 I N 0.860 121.353 120.570 -0.128 0.000 2.342 14 I HA 0.118 4.288 4.170 0.000 0.000 0.291 14 I C 0.774 176.874 176.117 -0.030 0.000 1.010 14 I CA -0.726 60.537 61.300 -0.062 0.000 1.308 14 I CB 1.095 39.066 38.000 -0.049 0.000 1.400 14 I HN -0.302 nan 8.210 nan 0.000 0.488 15 K N 7.021 127.418 120.400 -0.005 0.000 2.477 15 K HA -0.025 4.295 4.320 0.000 0.000 0.275 15 K C -0.102 176.515 176.600 0.027 0.000 1.054 15 K CA 0.357 56.658 56.287 0.023 0.000 1.135 15 K CB 0.182 32.697 32.500 0.025 0.000 0.854 15 K HN 0.501 nan 8.250 nan 0.000 0.484 16 R N 2.396 122.925 120.500 0.050 0.000 2.531 16 R HA 0.069 4.409 4.340 0.000 0.000 0.273 16 R C 0.207 176.546 176.300 0.064 0.000 1.070 16 R CA -0.560 55.572 56.100 0.054 0.000 1.112 16 R CB 0.641 30.983 30.300 0.070 0.000 1.049 16 R HN 0.604 nan 8.270 nan 0.000 0.508 17 E N 1.051 121.282 120.200 0.051 0.000 2.383 17 E HA 0.119 4.469 4.350 0.000 0.000 0.264 17 E C -1.011 175.628 176.600 0.064 0.000 1.050 17 E CA -0.339 56.086 56.400 0.041 0.000 0.896 17 E CB 0.936 30.653 29.700 0.028 0.000 0.982 17 E HN 0.171 nan 8.360 nan 0.000 0.424 18 V N 5.858 125.793 119.914 0.034 0.000 2.459 18 V HA 0.341 4.461 4.120 0.000 0.000 0.295 18 V C -0.079 176.018 176.094 0.006 0.000 1.029 18 V CA -0.578 61.741 62.300 0.030 0.000 0.874 18 V CB 1.342 33.106 31.823 -0.098 0.000 0.985 18 V HN 0.578 nan 8.190 nan 0.000 0.438 19 I N 4.935 125.529 120.570 0.039 0.000 2.355 19 I HA 0.380 4.550 4.170 0.000 0.000 0.288 19 I C -0.368 175.760 176.117 0.019 0.000 0.999 19 I CA -0.795 60.519 61.300 0.024 0.000 1.163 19 I CB 1.923 39.946 38.000 0.039 0.000 1.316 19 I HN 0.264 nan 8.210 nan 0.000 0.454 20 V N 7.201 127.109 119.914 -0.009 0.000 2.432 20 V HA 0.118 4.238 4.120 0.000 0.000 0.271 20 V C 1.049 177.147 176.094 0.006 0.000 1.046 20 V CA -0.113 62.178 62.300 -0.014 0.000 0.945 20 V CB 1.306 33.105 31.823 -0.040 0.000 0.992 20 V HN 0.788 nan 8.190 nan 0.000 0.471 21 K N 2.742 123.154 120.400 0.020 0.000 2.168 21 K HA 0.060 4.380 4.320 0.000 0.000 0.201 21 K C 0.510 177.119 176.600 0.016 0.000 1.049 21 K CA 0.431 56.732 56.287 0.024 0.000 0.974 21 K CB 0.381 32.904 32.500 0.038 0.000 0.792 21 K HN 0.707 nan 8.250 nan 0.000 0.463 22 D N 1.336 121.746 120.400 0.016 0.000 2.462 22 D HA 0.058 4.698 4.640 0.000 0.000 0.249 22 D C -0.405 175.894 176.300 -0.002 0.000 1.117 22 D CA -0.212 53.795 54.000 0.010 0.000 0.900 22 D CB 1.153 41.964 40.800 0.020 0.000 1.039 22 D HN 0.072 nan 8.370 nan 0.000 0.516 23 D N 1.888 122.283 120.400 -0.009 0.000 2.264 23 D HA -0.108 4.532 4.640 0.000 0.000 0.208 23 D C 1.268 177.557 176.300 -0.019 0.000 0.966 23 D CA 0.652 54.641 54.000 -0.019 0.000 0.864 23 D CB 0.576 41.365 40.800 -0.019 0.000 0.933 23 D HN 0.347 nan 8.370 nan 0.000 0.499 24 K N 0.584 120.977 120.400 -0.011 0.000 2.379 24 K HA 0.211 4.531 4.320 0.000 0.000 0.194 24 K C 0.711 177.306 176.600 -0.008 0.000 1.031 24 K CA -0.116 56.165 56.287 -0.011 0.000 1.037 24 K CB 0.305 32.800 32.500 -0.008 0.000 0.824 24 K HN -0.015 nan 8.250 nan 0.000 0.516 25 A N 2.492 125.311 122.820 -0.002 0.000 2.565 25 A HA 0.045 4.366 4.320 0.000 0.000 0.237 25 A C 0.079 177.664 177.584 0.002 0.000 1.053 25 A CA 0.526 52.568 52.037 0.008 0.000 0.755 25 A CB 0.196 19.209 19.000 0.022 0.000 0.980 25 A HN 0.068 nan 8.150 nan 0.000 0.506 26 E N 0.315 120.519 120.200 0.006 0.000 2.392 26 E HA 0.617 4.967 4.350 0.000 0.000 0.269 26 E C -0.701 175.910 176.600 0.019 0.000 0.924 26 E CA -0.542 55.857 56.400 -0.002 0.000 0.784 26 E CB 1.967 31.652 29.700 -0.024 0.000 1.292 26 E HN 0.575 nan 8.360 nan 0.000 0.447 27 T N 0.537 115.102 114.554 0.018 0.000 2.908 27 T HA 0.266 4.616 4.350 0.000 0.000 0.290 27 T C -0.582 174.097 174.700 -0.035 0.000 1.034 27 T CA -0.766 61.369 62.100 0.059 0.000 1.010 27 T CB 0.900 69.851 68.868 0.139 0.000 1.068 27 T HN 0.299 nan 8.240 nan 0.000 0.481 28 N N 4.004 122.646 118.700 -0.096 0.000 2.405 28 N HA 0.191 4.931 4.740 0.000 0.000 0.260 28 N C -1.406 173.949 175.510 -0.258 0.000 1.152 28 N CA -1.903 50.940 53.050 -0.345 0.000 0.948 28 N CB 1.596 39.542 38.487 -0.901 0.000 1.111 28 N HN 0.426 nan 8.380 nan 0.000 0.485 29 P HA -0.124 nan 4.420 nan 0.000 0.223 29 P C 0.517 177.680 177.300 -0.229 0.000 1.144 29 P CA 1.014 64.010 63.100 -0.173 0.000 0.783 29 P CB 0.500 32.117 31.700 -0.138 0.000 0.771 30 K N -1.721 118.498 120.400 -0.300 0.000 2.305 30 K HA 0.000 4.320 4.320 0.000 0.000 0.199 30 K C 0.663 177.146 176.600 -0.196 0.000 1.047 30 K CA 0.402 56.532 56.287 -0.261 0.000 0.976 30 K CB -0.207 32.145 32.500 -0.247 0.000 0.765 30 K HN 0.260 nan 8.250 nan 0.000 0.474 31 W N 1.877 122.901 121.300 -0.459 0.000 2.338 31 W HA 0.446 5.106 4.660 0.000 0.000 0.307 31 W C 1.037 177.007 176.519 -0.914 0.000 1.167 31 W CA -0.254 56.652 57.345 -0.732 0.000 1.208 31 W CB -0.165 28.768 29.460 -0.877 0.000 1.228 31 W HN 0.380 nan 8.180 nan 0.000 0.499 32 G N 2.234 110.570 108.800 -0.773 0.000 2.642 32 G HA2 -0.170 3.790 3.960 0.000 0.000 0.231 32 G HA3 -0.170 3.790 3.960 0.000 0.000 0.231 32 G C -1.335 172.936 174.900 -1.048 0.000 1.338 32 G CA -0.646 44.026 45.100 -0.713 0.000 0.883 32 G HN 0.438 nan 8.290 nan 0.000 0.570 33 F N -0.975 118.795 119.950 -0.299 0.000 2.678 33 F HA 0.573 5.100 4.527 0.000 0.000 0.308 33 F C -2.446 173.306 175.800 -0.079 0.000 1.118 33 F CA -1.642 56.226 58.000 -0.219 0.000 0.959 33 F CB 2.185 40.995 39.000 -0.317 0.000 1.305 33 F HN 0.357 nan 8.300 nan 0.000 0.443 34 P HA 0.161 nan 4.420 nan 0.000 0.271 34 P C -2.117 175.256 177.300 0.122 0.000 1.220 34 P CA -0.901 62.268 63.100 0.116 0.000 0.768 34 P CB 0.605 32.350 31.700 0.074 0.000 0.848 35 P HA -0.264 nan 4.420 nan 0.000 0.220 35 P C 0.840 178.206 177.300 0.110 0.000 1.155 35 P CA 1.751 64.927 63.100 0.127 0.000 0.880 35 P CB -0.206 31.565 31.700 0.119 0.000 0.790 36 D N -2.220 118.224 120.400 0.073 0.000 2.328 36 D HA -0.051 4.589 4.640 0.000 0.000 0.226 36 D C 0.642 176.921 176.300 -0.034 0.000 1.066 36 D CA 0.545 54.565 54.000 0.033 0.000 0.861 36 D CB -0.211 40.598 40.800 0.016 0.000 0.912 36 D HN 0.106 nan 8.370 nan 0.000 0.521 37 K N 0.980 121.372 120.400 -0.014 0.000 2.896 37 K HA 0.242 4.562 4.320 0.000 0.000 0.210 37 K C 0.006 176.548 176.600 -0.097 0.000 1.116 37 K CA -0.362 55.900 56.287 -0.043 0.000 1.050 37 K CB 1.138 33.646 32.500 0.014 0.000 0.812 37 K HN 0.128 nan 8.250 nan 0.000 0.462 38 R N 1.368 121.764 120.500 -0.173 0.000 2.349 38 R HA 0.279 4.619 4.340 0.000 0.000 0.299 38 R C -2.415 173.696 176.300 -0.314 0.000 1.027 38 R CA -1.856 54.002 56.100 -0.404 0.000 0.958 38 R CB 0.363 30.494 30.300 -0.283 0.000 1.047 38 R HN -0.101 nan 8.270 nan 0.000 0.468 39 P HA -0.108 nan 4.420 nan 0.000 0.264 39 P C 0.852 178.093 177.300 -0.099 0.000 1.183 39 P CA 0.061 63.049 63.100 -0.187 0.000 0.763 39 P CB 0.391 31.996 31.700 -0.158 0.000 0.807 40 I N 3.403 123.922 120.570 -0.086 0.000 2.143 40 I HA -0.329 3.841 4.170 0.000 0.000 0.245 40 I C 1.814 177.932 176.117 0.002 0.000 1.068 40 I CA 1.952 63.182 61.300 -0.116 0.000 1.326 40 I CB -0.448 37.387 38.000 -0.275 0.000 1.028 40 I HN 0.381 nan 8.210 nan 0.000 0.412 41 E N 0.141 120.414 120.200 0.121 0.000 2.051 41 E HA -0.203 4.147 4.350 0.000 0.000 0.192 41 E C 2.386 179.090 176.600 0.172 0.000 0.991 41 E CA 1.479 58.000 56.400 0.202 0.000 0.799 41 E CB -0.568 29.267 29.700 0.225 0.000 0.748 41 E HN 0.530 nan 8.360 nan 0.000 0.449 42 L N 0.239 121.557 121.223 0.158 0.000 2.083 42 L HA -0.218 4.122 4.340 0.000 0.000 0.209 42 L C 2.639 179.690 176.870 0.302 0.000 1.083 42 L CA 1.292 56.291 54.840 0.265 0.000 0.752 42 L CB -0.463 41.669 42.059 0.121 0.000 0.899 42 L HN 0.225 nan 8.230 nan 0.000 0.433 43 H N 0.325 119.431 119.070 0.059 0.000 2.352 43 H HA -0.189 4.367 4.556 0.000 0.000 0.299 43 H C 2.117 177.486 175.328 0.069 0.000 1.097 43 H CA 1.971 58.045 56.048 0.042 0.000 1.311 43 H CB -0.010 29.713 29.762 -0.065 0.000 1.377 43 H HN 0.231 nan 8.280 nan 0.000 0.504 44 I N -0.079 120.509 120.570 0.029 0.000 2.353 44 I HA -0.211 3.959 4.170 0.000 0.000 0.248 44 I C 2.236 178.329 176.117 -0.038 0.000 1.119 44 I CA 0.823 62.105 61.300 -0.029 0.000 1.417 44 I CB -0.287 37.750 38.000 0.062 0.000 1.078 44 I HN 0.355 nan 8.210 nan 0.000 0.421 45 Q N 0.229 120.024 119.800 -0.007 0.000 2.234 45 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 45 Q C 0.470 176.180 176.000 -0.483 0.000 0.980 45 Q CA 1.537 57.220 55.803 -0.200 0.000 0.869 45 Q CB -0.020 28.621 28.738 -0.162 0.000 0.912 45 Q HN 0.592 nan 8.270 nan 0.000 0.436 46 Y N -0.924 119.395 120.300 0.031 0.000 2.699 46 Y HA 0.435 4.985 4.550 0.000 0.000 0.282 46 Y C 0.730 176.587 175.900 -0.072 0.000 1.058 46 Y CA -0.485 57.629 58.100 0.023 0.000 1.194 46 Y CB 0.805 39.339 38.460 0.123 0.000 1.193 46 Y HN -0.123 nan 8.280 nan 0.000 0.562 47 G N 0.292 109.046 108.800 -0.075 0.000 2.489 47 G HA2 0.646 4.606 3.960 0.000 0.000 0.327 47 G HA3 0.646 4.606 3.960 0.000 0.000 0.327 47 G C -1.160 173.692 174.900 -0.079 0.000 1.189 47 G CA -0.841 44.164 45.100 -0.159 0.000 0.962 47 G HN 0.066 nan 8.290 nan 0.000 0.486 48 V N -1.346 118.543 119.914 -0.041 0.000 2.709 48 V HA 0.681 4.801 4.120 0.000 0.000 0.308 48 V C -0.405 175.703 176.094 0.023 0.000 1.062 48 V CA -1.067 61.229 62.300 -0.006 0.000 0.901 48 V CB 1.479 33.346 31.823 0.074 0.000 1.003 48 V HN 0.642 nan 8.190 nan 0.000 0.425 49 I N 3.404 123.956 120.570 -0.030 0.000 2.359 49 I HA 0.405 4.575 4.170 0.000 0.000 0.294 49 I C -0.022 176.068 176.117 -0.046 0.000 0.987 49 I CA -0.332 60.970 61.300 0.004 0.000 1.225 49 I CB 1.654 39.653 38.000 -0.001 0.000 1.366 49 I HN 0.759 nan 8.210 nan 0.000 0.466 50 N N 6.950 125.690 118.700 0.067 0.000 2.868 50 N HA 0.225 4.965 4.740 0.000 0.000 0.252 50 N C -1.050 174.483 175.510 0.039 0.000 1.130 50 N CA -0.339 52.757 53.050 0.076 0.000 1.026 50 N CB 0.222 38.891 38.487 0.303 0.000 1.335 50 N HN 0.446 nan 8.380 nan 0.000 0.516 51 L N 1.657 122.865 121.223 -0.026 0.000 2.350 51 L HA 0.363 4.703 4.340 0.000 0.000 0.275 51 L C -0.043 176.821 176.870 -0.010 0.000 1.099 51 L CA -0.311 54.523 54.840 -0.010 0.000 0.808 51 L CB 0.925 42.969 42.059 -0.025 0.000 1.149 51 L HN 0.318 nan 8.230 nan 0.000 0.442 52 D N 4.822 125.222 120.400 0.001 0.000 2.456 52 D HA 0.077 4.718 4.640 0.000 0.000 0.219 52 D C -0.322 175.972 176.300 -0.012 0.000 1.126 52 D CA -0.280 53.719 54.000 -0.002 0.000 0.890 52 D CB 0.440 41.243 40.800 0.005 0.000 1.025 52 D HN 0.439 nan 8.370 nan 0.000 0.511 53 K N 4.789 125.178 120.400 -0.018 0.000 2.451 53 K HA 0.149 4.470 4.320 0.000 0.000 0.280 53 K C -2.308 174.287 176.600 -0.009 0.000 1.020 53 K CA -0.976 55.299 56.287 -0.019 0.000 1.008 53 K CB 0.723 33.198 32.500 -0.042 0.000 0.917 53 K HN 0.259 nan 8.250 nan 0.000 0.478 54 P HA 0.240 nan 4.420 nan 0.000 0.284 54 P C -2.742 174.566 177.300 0.013 0.000 1.258 54 P CA -2.005 61.101 63.100 0.009 0.000 0.824 54 P CB 0.993 32.704 31.700 0.019 0.000 1.038 55 P HA 0.153 nan 4.420 nan 0.000 0.271 55 P C 0.686 177.993 177.300 0.013 0.000 1.218 55 P CA 0.815 63.915 63.100 0.000 0.000 0.780 55 P CB 0.607 32.306 31.700 -0.002 0.000 0.901 56 G N 2.418 111.218 108.800 -0.000 0.000 2.698 56 G HA2 -0.105 3.855 3.960 0.000 0.000 0.200 56 G HA3 -0.105 3.855 3.960 0.000 0.000 0.200 56 G C -2.467 172.422 174.900 -0.018 0.000 2.083 56 G CA -0.206 44.901 45.100 0.010 0.000 1.629 56 G HN 0.613 nan 8.290 nan 0.000 0.565 57 P HA 0.377 nan 4.420 nan 0.000 0.272 57 P C 0.405 177.596 177.300 -0.181 0.000 1.240 57 P CA 1.122 64.126 63.100 -0.160 0.000 0.791 57 P CB 0.633 32.118 31.700 -0.358 0.000 0.978 58 T N -2.573 111.851 114.554 -0.218 0.000 2.816 58 T HA 0.165 4.515 4.350 0.000 0.000 0.282 58 T C 1.425 175.972 174.700 -0.256 0.000 0.993 58 T CA -0.376 61.613 62.100 -0.184 0.000 0.994 58 T CB 0.012 68.800 68.868 -0.133 0.000 1.025 58 T HN 0.251 nan 8.240 nan 0.000 0.529 59 S N -0.315 115.220 115.700 -0.275 0.000 2.382 59 S HA -0.117 4.353 4.470 0.000 0.000 0.228 59 S C 1.737 176.079 174.600 -0.430 0.000 1.027 59 S CA 1.449 59.382 58.200 -0.445 0.000 0.991 59 S CB -0.831 61.915 63.200 -0.756 0.000 0.823 59 S HN 0.954 nan 8.310 nan 0.000 0.469 60 H N 1.624 120.481 119.070 -0.355 0.000 2.319 60 H HA -0.058 4.498 4.556 0.000 0.000 0.299 60 H C 1.989 177.154 175.328 -0.272 0.000 1.092 60 H CA 2.051 57.975 56.048 -0.206 0.000 1.302 60 H CB -0.121 29.569 29.762 -0.120 0.000 1.373 60 H HN 0.450 nan 8.280 nan 0.000 0.497 61 E N -0.466 119.533 120.200 -0.335 0.000 2.110 61 E HA -0.134 4.216 4.350 0.000 0.000 0.193 61 E C 2.418 178.477 176.600 -0.902 0.000 0.988 61 E CA 1.236 57.266 56.400 -0.617 0.000 0.804 61 E CB 0.026 29.334 29.700 -0.654 0.000 0.745 61 E HN 0.306 nan 8.360 nan 0.000 0.458 62 V N 1.065 120.575 119.914 -0.674 0.000 2.343 62 V HA -0.223 3.897 4.120 0.000 0.000 0.247 62 V C 2.340 178.308 176.094 -0.209 0.000 1.051 62 V CA 1.297 63.350 62.300 -0.411 0.000 1.036 62 V CB -0.301 31.386 31.823 -0.226 0.000 0.654 62 V HN 0.133 nan 8.190 nan 0.000 0.451 63 V N 0.296 120.058 119.914 -0.254 0.000 2.343 63 V HA -0.237 3.883 4.120 0.000 0.000 0.247 63 V C 2.705 178.697 176.094 -0.171 0.000 1.051 63 V CA 1.876 64.077 62.300 -0.165 0.000 1.036 63 V CB -1.128 30.612 31.823 -0.139 0.000 0.654 63 V HN 0.558 nan 8.190 nan 0.000 0.451 64 A N -0.588 122.051 122.820 -0.301 0.000 1.908 64 A HA -0.235 4.085 4.320 0.000 0.000 0.218 64 A C 1.971 179.551 177.584 -0.006 0.000 1.181 64 A CA 1.945 53.852 52.037 -0.216 0.000 0.627 64 A CB -0.706 18.110 19.000 -0.306 0.000 0.818 64 A HN 0.642 nan 8.150 nan 0.000 0.445 65 W N -0.156 121.077 121.300 -0.111 0.000 2.358 65 W HA -0.067 4.593 4.660 -0.000 0.000 0.303 65 W C 2.133 178.595 176.519 -0.094 0.000 1.208 65 W CA 0.484 57.776 57.345 -0.088 0.000 1.274 65 W CB -1.126 28.285 29.460 -0.081 0.000 1.138 65 W HN 0.297 nan 8.180 nan 0.000 0.515 66 I N 0.447 121.101 120.570 0.139 0.000 2.226 66 I HA -0.325 3.845 4.170 0.000 0.000 0.245 66 I C 2.333 178.439 176.117 -0.017 0.000 1.100 66 I CA 1.413 62.734 61.300 0.036 0.000 1.374 66 I CB -0.437 37.569 38.000 0.010 0.000 1.057 66 I HN -0.082 nan 8.210 nan 0.000 0.413 67 K N 0.442 120.831 120.400 -0.018 0.000 2.097 67 K HA -0.136 4.184 4.320 0.000 0.000 0.206 67 K C 2.228 178.801 176.600 -0.044 0.000 1.049 67 K CA 1.107 57.372 56.287 -0.037 0.000 0.933 67 K CB -0.154 32.323 32.500 -0.039 0.000 0.717 67 K HN 0.361 nan 8.250 nan 0.000 0.442 68 R N 0.684 121.176 120.500 -0.013 0.000 2.062 68 R HA -0.012 4.328 4.340 0.000 0.000 0.229 68 R C 2.425 178.669 176.300 -0.092 0.000 1.128 68 R CA 1.112 57.199 56.100 -0.021 0.000 0.960 68 R CB -0.422 29.900 30.300 0.036 0.000 0.855 68 R HN 0.160 nan 8.270 nan 0.000 0.432 69 I N 1.153 121.658 120.570 -0.109 0.000 2.179 69 I HA -0.262 3.908 4.170 0.000 0.000 0.242 69 I C 1.844 177.641 176.117 -0.533 0.000 1.088 69 I CA 1.410 62.583 61.300 -0.212 0.000 1.357 69 I CB -0.171 37.749 38.000 -0.134 0.000 1.051 69 I HN 0.121 nan 8.210 nan 0.000 0.409 70 L N 0.510 121.465 121.223 -0.447 0.000 2.629 70 L HA 0.143 4.483 4.340 0.000 0.000 0.230 70 L C 0.111 176.780 176.870 -0.334 0.000 1.151 70 L CA 0.013 54.482 54.840 -0.618 0.000 0.924 70 L CB -0.673 41.263 42.059 -0.204 0.000 1.137 70 L HN 0.335 nan 8.230 nan 0.000 0.457 71 N N 1.612 120.173 118.700 -0.231 0.000 2.705 71 N HA -0.166 4.575 4.740 0.000 0.000 0.255 71 N C -0.430 175.077 175.510 -0.004 0.000 1.008 71 N CA 0.686 53.701 53.050 -0.059 0.000 0.742 71 N CB -0.992 37.515 38.487 0.033 0.000 0.906 71 N HN 0.360 nan 8.380 nan 0.000 0.541 72 L N -0.156 121.053 121.223 -0.024 0.000 2.358 72 L HA 0.345 4.685 4.340 0.000 0.000 0.268 72 L C 1.641 178.505 176.870 -0.010 0.000 1.032 72 L CA -0.823 54.013 54.840 -0.006 0.000 0.805 72 L CB 0.933 42.981 42.059 -0.018 0.000 1.253 72 L HN -0.063 nan 8.230 nan 0.000 0.452 73 E N 0.235 120.429 120.200 -0.009 0.000 2.201 73 E HA 0.143 4.493 4.350 0.000 0.000 0.193 73 E C -0.201 176.388 176.600 -0.019 0.000 0.957 73 E CA 0.731 57.124 56.400 -0.011 0.000 0.858 73 E CB 0.603 30.298 29.700 -0.009 0.000 0.816 73 E HN 0.355 nan 8.360 nan 0.000 0.475 74 K N -0.071 120.314 120.400 -0.026 0.000 2.435 74 K HA 0.772 5.092 4.320 0.000 0.000 0.251 74 K C -0.780 175.800 176.600 -0.034 0.000 0.954 74 K CA -0.837 55.432 56.287 -0.030 0.000 0.820 74 K CB 2.738 35.220 32.500 -0.031 0.000 1.292 74 K HN 0.015 nan 8.250 nan 0.000 0.436 75 A N 0.000 122.801 122.820 -0.033 0.000 2.583 75 A HA 0.760 5.080 4.320 0.000 0.000 0.292 75 A C -1.203 176.365 177.584 -0.025 0.000 1.045 75 A CA -0.235 51.782 52.037 -0.033 0.000 0.672 75 A CB 1.863 20.840 19.000 -0.039 0.000 1.283 75 A HN 0.709 nan 8.150 nan 0.000 0.419 76 G N 0.713 109.500 108.800 -0.022 0.000 2.742 76 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 76 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 76 G C -1.049 173.837 174.900 -0.023 0.000 1.436 76 G CA -0.344 44.742 45.100 -0.024 0.000 0.928 76 G HN 1.478 nan 8.290 nan 0.000 0.520 77 H N -0.411 118.623 119.070 -0.061 0.000 2.525 77 H HA 0.768 5.324 4.556 0.000 0.000 0.340 77 H C -0.094 175.196 175.328 -0.065 0.000 1.168 77 H CA -0.725 55.274 56.048 -0.081 0.000 1.247 77 H CB 2.045 31.760 29.762 -0.078 0.000 1.568 77 H HN 0.724 nan 8.280 nan 0.000 0.536 78 G N -0.721 108.053 108.800 -0.042 0.000 2.417 78 G HA2 0.471 4.431 3.960 0.000 0.000 0.320 78 G HA3 0.471 4.431 3.960 0.000 0.000 0.320 78 G C 0.176 175.099 174.900 0.038 0.000 1.204 78 G CA -0.486 44.574 45.100 -0.066 0.000 0.923 78 G HN 1.093 nan 8.290 nan 0.000 0.466 79 G N 1.721 110.556 108.800 0.058 0.000 2.587 79 G HA2 -0.064 3.896 3.960 0.000 0.000 0.245 79 G HA3 -0.064 3.896 3.960 0.000 0.000 0.245 79 G C 0.255 175.273 174.900 0.196 0.000 0.959 79 G CA -0.082 45.087 45.100 0.115 0.000 1.268 79 G HN 0.982 nan 8.290 nan 0.000 0.448 80 T N 2.607 117.303 114.554 0.235 0.000 2.908 80 T HA 0.314 4.664 4.350 0.000 0.000 0.301 80 T C 1.120 175.869 174.700 0.082 0.000 1.019 80 T CA 0.319 62.541 62.100 0.205 0.000 1.152 80 T CB 0.651 69.637 68.868 0.196 0.000 0.966 80 T HN 0.477 nan 8.240 nan 0.000 0.540 81 L N 3.588 124.812 121.223 0.001 0.000 2.317 81 L HA 0.373 4.713 4.340 0.000 0.000 0.281 81 L C 0.532 177.375 176.870 -0.045 0.000 1.024 81 L CA -1.130 53.713 54.840 0.006 0.000 0.810 81 L CB 1.340 43.398 42.059 -0.003 0.000 1.240 81 L HN 0.570 nan 8.230 nan 0.000 0.427 82 D N 3.401 123.776 120.400 -0.042 0.000 2.368 82 D HA 0.061 4.701 4.640 0.000 0.000 0.240 82 D C -1.506 174.754 176.300 -0.067 0.000 1.169 82 D CA -1.245 52.714 54.000 -0.068 0.000 0.906 82 D CB 0.911 41.662 40.800 -0.083 0.000 1.187 82 D HN 0.263 nan 8.370 nan 0.000 0.435 83 P HA -0.190 nan 4.420 nan 0.000 0.217 83 P C 0.870 178.141 177.300 -0.048 0.000 1.162 83 P CA 1.891 64.950 63.100 -0.067 0.000 0.901 83 P CB 0.227 31.890 31.700 -0.061 0.000 0.793 84 K N -1.180 119.195 120.400 -0.042 0.000 2.365 84 K HA 0.049 4.370 4.320 0.000 0.000 0.199 84 K C 0.363 176.947 176.600 -0.028 0.000 1.045 84 K CA 0.290 56.559 56.287 -0.030 0.000 0.962 84 K CB -0.191 32.291 32.500 -0.029 0.000 0.759 84 K HN 0.058 nan 8.250 nan 0.000 0.469 85 V N 2.061 121.958 119.914 -0.030 0.000 2.607 85 V HA 0.069 4.189 4.120 0.000 0.000 0.289 85 V C 0.452 176.544 176.094 -0.004 0.000 1.053 85 V CA -0.525 61.769 62.300 -0.011 0.000 0.996 85 V CB 1.360 33.186 31.823 0.006 0.000 0.995 85 V HN 0.248 nan 8.190 nan 0.000 0.476 86 S N 2.673 118.378 115.700 0.008 0.000 2.759 86 S HA 1.018 5.488 4.470 0.000 0.000 0.310 86 S C 0.045 174.652 174.600 0.012 0.000 1.123 86 S CA 0.023 58.225 58.200 0.003 0.000 0.959 86 S CB 1.925 65.125 63.200 0.000 0.000 1.172 86 S HN 2.144 nan 8.310 nan 0.000 0.539 87 G N -0.745 108.056 108.800 0.001 0.000 2.409 87 G HA2 0.008 3.968 3.960 0.000 0.000 0.421 87 G HA3 0.008 3.968 3.960 0.000 0.000 0.421 87 G C -0.723 174.168 174.900 -0.014 0.000 1.259 87 G CA -0.569 44.529 45.100 -0.003 0.000 1.011 87 G HN 1.638 nan 8.290 nan 0.000 0.497 88 V N 0.332 120.235 119.914 -0.019 0.000 2.539 88 V HA 0.243 4.363 4.120 0.000 0.000 0.294 88 V C 0.646 176.710 176.094 -0.051 0.000 0.994 88 V CA 1.302 63.590 62.300 -0.021 0.000 1.169 88 V CB 0.370 32.192 31.823 -0.002 0.000 0.898 88 V HN 1.132 nan 8.190 nan 0.000 0.471 89 L N 9.482 130.662 121.223 -0.073 0.000 2.442 89 L HA 0.583 4.923 4.340 0.000 0.000 0.261 89 L C -2.573 174.191 176.870 -0.176 0.000 1.000 89 L CA -1.706 53.077 54.840 -0.096 0.000 0.882 89 L CB 1.902 43.915 42.059 -0.076 0.000 1.207 89 L HN 0.334 nan 8.230 nan 0.000 0.443 90 P HA 0.183 nan 4.420 nan 0.000 0.271 90 P C -1.152 175.975 177.300 -0.288 0.000 1.226 90 P CA 0.060 62.819 63.100 -0.570 0.000 0.765 90 P CB 1.030 32.140 31.700 -0.984 0.000 0.835 91 V N 3.682 123.461 119.914 -0.226 0.000 2.376 91 V HA 0.549 4.669 4.120 0.000 0.000 0.287 91 V C 0.314 176.347 176.094 -0.103 0.000 1.015 91 V CA -0.909 61.327 62.300 -0.107 0.000 0.834 91 V CB 1.277 33.063 31.823 -0.061 0.000 1.001 91 V HN 0.576 nan 8.190 nan 0.000 0.428 92 A N 6.428 129.197 122.820 -0.086 0.000 2.354 92 A HA 0.833 5.153 4.320 0.000 0.000 0.269 92 A C -0.423 177.132 177.584 -0.048 0.000 1.109 92 A CA -0.272 51.727 52.037 -0.064 0.000 0.800 92 A CB 0.382 19.353 19.000 -0.048 0.000 1.045 92 A HN 0.815 nan 8.150 nan 0.000 0.489 93 L N 1.981 123.173 121.223 -0.053 0.000 2.334 93 L HA 0.436 4.776 4.340 0.000 0.000 0.273 93 L C 0.815 177.638 176.870 -0.079 0.000 1.013 93 L CA -0.888 53.918 54.840 -0.056 0.000 0.816 93 L CB 0.991 43.018 42.059 -0.054 0.000 1.278 93 L HN 0.950 nan 8.230 nan 0.000 0.431 94 E N 1.279 121.435 120.200 -0.073 0.000 3.481 94 E HA -0.341 4.009 4.350 0.000 0.000 0.436 94 E C 1.376 177.903 176.600 -0.122 0.000 1.609 94 E CA 1.736 58.077 56.400 -0.098 0.000 1.448 94 E CB -0.594 29.030 29.700 -0.127 0.000 1.457 94 E HN 0.637 nan 8.360 nan 0.000 0.431 95 R N 0.767 121.118 120.500 -0.247 0.000 2.193 95 R HA 0.019 4.360 4.340 0.000 0.000 0.229 95 R C 2.018 178.309 176.300 -0.016 0.000 1.110 95 R CA 1.265 57.213 56.100 -0.252 0.000 0.988 95 R CB -0.380 29.504 30.300 -0.693 0.000 0.871 95 R HN 0.456 nan 8.270 nan 0.000 0.458 96 A N -0.010 122.791 122.820 -0.031 0.000 2.275 96 A HA 0.050 4.370 4.320 0.000 0.000 0.212 96 A C 1.834 179.484 177.584 0.110 0.000 1.201 96 A CA 0.325 52.421 52.037 0.097 0.000 0.843 96 A CB -0.186 18.808 19.000 -0.009 0.000 0.873 96 A HN 0.127 nan 8.150 nan 0.000 0.492 97 T N 0.870 115.464 114.554 0.065 0.000 2.624 97 T HA -0.235 4.115 4.350 0.000 0.000 0.266 97 T C 1.854 176.605 174.700 0.085 0.000 1.050 97 T CA 1.921 64.046 62.100 0.042 0.000 1.163 97 T CB -0.282 68.593 68.868 0.011 0.000 0.861 97 T HN 0.450 nan 8.240 nan 0.000 0.443 98 R N 0.699 121.316 120.500 0.195 0.000 2.339 98 R HA 0.166 4.506 4.340 0.000 0.000 0.199 98 R C 2.203 178.692 176.300 0.314 0.000 1.018 98 R CA 0.151 56.378 56.100 0.212 0.000 1.036 98 R CB -1.106 29.281 30.300 0.146 0.000 0.899 98 R HN 0.320 nan 8.270 nan 0.000 0.473 99 V N 1.947 121.998 119.914 0.228 0.000 3.078 99 V HA -0.143 3.977 4.120 0.000 0.000 0.265 99 V C 2.150 178.243 176.094 -0.002 0.000 1.122 99 V CA 1.235 63.503 62.300 -0.053 0.000 1.141 99 V CB -0.254 31.321 31.823 -0.414 0.000 0.735 99 V HN 0.177 nan 8.190 nan 0.000 0.498 100 V N -1.585 118.335 119.914 0.009 0.000 3.078 100 V HA -0.249 3.871 4.120 0.000 0.000 0.265 100 V C 2.168 178.268 176.094 0.011 0.000 1.122 100 V CA 2.076 64.368 62.300 -0.015 0.000 1.141 100 V CB -1.093 30.692 31.823 -0.063 0.000 0.735 100 V HN 0.686 nan 8.190 nan 0.000 0.498 101 Q N 1.080 120.905 119.800 0.043 0.000 2.226 101 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 101 Q C 2.126 178.156 176.000 0.050 0.000 0.975 101 Q CA 1.741 57.573 55.803 0.048 0.000 0.866 101 Q CB -0.257 28.527 28.738 0.076 0.000 0.915 101 Q HN 0.751 nan 8.270 nan 0.000 0.440 102 A N -0.028 122.822 122.820 0.051 0.000 2.172 102 A HA -0.064 4.257 4.320 0.000 0.000 0.216 102 A C 1.511 179.129 177.584 0.058 0.000 1.154 102 A CA 0.594 52.659 52.037 0.046 0.000 0.701 102 A CB 0.008 19.021 19.000 0.022 0.000 0.789 102 A HN 0.353 nan 8.150 nan 0.000 0.465 103 L N -0.884 120.375 121.223 0.059 0.000 2.585 103 L HA 0.234 4.574 4.340 0.000 0.000 0.226 103 L C 1.977 178.888 176.870 0.069 0.000 1.113 103 L CA 0.587 55.472 54.840 0.076 0.000 0.876 103 L CB -0.588 41.513 42.059 0.070 0.000 1.072 103 L HN 0.332 nan 8.230 nan 0.000 0.468 104 L N 1.043 122.298 121.223 0.053 0.000 2.043 104 L HA -0.161 4.179 4.340 0.000 0.000 0.212 104 L C -0.251 176.657 176.870 0.064 0.000 1.075 104 L CA 1.522 56.393 54.840 0.052 0.000 0.752 104 L CB -1.357 40.725 42.059 0.038 0.000 0.891 104 L HN 0.306 nan 8.230 nan 0.000 0.432 105 P HA 0.107 nan 4.420 nan 0.000 0.261 105 P C 0.223 177.582 177.300 0.099 0.000 1.268 105 P CA 0.297 63.442 63.100 0.075 0.000 0.833 105 P CB 0.185 31.923 31.700 0.064 0.000 1.231 106 A N 0.775 123.661 122.820 0.111 0.000 2.498 106 A HA 0.471 4.791 4.320 0.000 0.000 0.239 106 A C 0.985 178.656 177.584 0.146 0.000 1.068 106 A CA 0.201 52.323 52.037 0.142 0.000 0.766 106 A CB -0.302 18.788 19.000 0.151 0.000 1.003 106 A HN 0.236 nan 8.150 nan 0.000 0.497 107 G N 0.777 109.671 108.800 0.157 0.000 2.572 107 G HA2 0.511 4.471 3.960 0.000 0.000 0.261 107 G HA3 0.511 4.471 3.960 0.000 0.000 0.261 107 G C -0.275 174.710 174.900 0.142 0.000 1.197 107 G CA -0.488 44.722 45.100 0.183 0.000 0.870 107 G HN 0.771 nan 8.290 nan 0.000 0.548 108 K N -0.318 120.165 120.400 0.138 0.000 2.477 108 K HA 0.423 4.743 4.320 0.000 0.000 0.255 108 K C -0.922 175.664 176.600 -0.022 0.000 0.952 108 K CA -0.657 55.636 56.287 0.010 0.000 0.826 108 K CB 2.976 35.454 32.500 -0.035 0.000 1.331 108 K HN 0.579 nan 8.250 nan 0.000 0.437 109 E N 1.885 121.981 120.200 -0.172 0.000 2.238 109 E HA 0.390 4.740 4.350 0.000 0.000 0.267 109 E C -1.521 174.917 176.600 -0.270 0.000 0.887 109 E CA -0.600 55.757 56.400 -0.071 0.000 0.769 109 E CB 1.144 30.892 29.700 0.081 0.000 1.187 109 E HN 0.437 nan 8.360 nan 0.000 0.416 110 Y N 0.745 121.053 120.300 0.014 0.000 2.609 110 Y HA 0.513 5.063 4.550 0.000 0.000 0.342 110 Y C -0.645 175.207 175.900 -0.081 0.000 1.058 110 Y CA -0.927 57.152 58.100 -0.035 0.000 1.055 110 Y CB 2.130 40.547 38.460 -0.071 0.000 1.292 110 Y HN 0.208 nan 8.280 nan 0.000 0.476 111 V N 1.829 121.778 119.914 0.059 0.000 2.487 111 V HA 0.872 4.992 4.120 0.000 0.000 0.298 111 V C -0.696 175.285 176.094 -0.189 0.000 1.028 111 V CA -0.601 61.651 62.300 -0.079 0.000 0.860 111 V CB 1.231 33.039 31.823 -0.025 0.000 0.991 111 V HN 0.839 nan 8.190 nan 0.000 0.427 112 A N 4.638 127.178 122.820 -0.466 0.000 2.435 112 A HA 0.906 5.226 4.320 0.000 0.000 0.304 112 A C -1.522 175.834 177.584 -0.379 0.000 1.064 112 A CA -0.627 51.123 52.037 -0.479 0.000 0.727 112 A CB 1.775 20.375 19.000 -0.666 0.000 1.284 112 A HN 0.825 nan 8.150 nan 0.000 0.415 113 L N 2.409 123.535 121.223 -0.162 0.000 2.276 113 L HA 0.688 5.028 4.340 0.000 0.000 0.286 113 L C -0.293 176.598 176.870 0.035 0.000 1.024 113 L CA -0.267 54.557 54.840 -0.027 0.000 0.826 113 L CB 0.905 42.959 42.059 -0.009 0.000 1.211 113 L HN 0.799 nan 8.230 nan 0.000 0.422 114 M N 4.526 124.212 119.600 0.144 0.000 2.238 114 M HA 0.360 4.840 4.480 0.000 0.000 0.350 114 M C -1.506 174.865 176.300 0.119 0.000 1.138 114 M CA -0.511 54.875 55.300 0.143 0.000 1.040 114 M CB 0.913 33.648 32.600 0.225 0.000 1.639 114 M HN 0.805 nan 8.290 nan 0.000 0.451 115 H N 5.104 124.162 119.070 -0.020 0.000 2.551 115 H HA 0.478 5.034 4.556 0.000 0.000 0.321 115 H C -1.522 173.687 175.328 -0.197 0.000 1.028 115 H CA -0.349 55.661 56.048 -0.064 0.000 1.215 115 H CB 0.791 30.538 29.762 -0.024 0.000 1.414 115 H HN 0.752 nan 8.280 nan 0.000 0.480 116 L N 4.934 125.819 121.223 -0.564 0.000 2.397 116 L HA 0.111 4.451 4.340 0.000 0.000 0.271 116 L C 0.974 177.482 176.870 -0.604 0.000 1.148 116 L CA -0.444 54.116 54.840 -0.465 0.000 0.825 116 L CB 0.784 42.691 42.059 -0.253 0.000 1.117 116 L HN 0.771 nan 8.230 nan 0.000 0.456 117 H N 1.681 120.654 119.070 -0.161 0.000 2.539 117 H HA 0.242 4.799 4.556 0.000 0.000 0.267 117 H C 0.622 175.909 175.328 -0.069 0.000 0.982 117 H CA 0.310 56.304 56.048 -0.090 0.000 1.146 117 H CB 0.617 30.373 29.762 -0.011 0.000 1.382 117 H HN 0.703 nan 8.280 nan 0.000 0.577 118 G N -0.055 108.737 108.800 -0.013 0.000 2.720 118 G HA2 0.156 4.116 3.960 0.000 0.000 0.295 118 G HA3 0.156 4.116 3.960 0.000 0.000 0.295 118 G C -1.375 173.502 174.900 -0.038 0.000 1.437 118 G CA -0.783 44.314 45.100 -0.006 0.000 0.886 118 G HN -0.080 nan 8.290 nan 0.000 0.509 119 D N 0.171 120.558 120.400 -0.022 0.000 2.425 119 D HA 0.353 4.993 4.640 0.000 0.000 0.247 119 D C -0.027 176.260 176.300 -0.021 0.000 1.147 119 D CA 0.512 54.498 54.000 -0.023 0.000 0.879 119 D CB 2.052 42.847 40.800 -0.008 0.000 1.179 119 D HN 0.121 nan 8.370 nan 0.000 0.456 120 V N 3.772 123.670 119.914 -0.026 0.000 2.686 120 V HA 0.265 4.385 4.120 0.000 0.000 0.306 120 V C -2.261 173.824 176.094 -0.016 0.000 1.065 120 V CA -1.674 60.613 62.300 -0.022 0.000 0.894 120 V CB 2.162 33.966 31.823 -0.032 0.000 1.004 120 V HN 0.373 nan 8.190 nan 0.000 0.424 121 P HA 0.113 nan 4.420 nan 0.000 0.266 121 P C 0.875 178.171 177.300 -0.006 0.000 1.195 121 P CA 0.101 63.198 63.100 -0.005 0.000 0.768 121 P CB 0.789 32.488 31.700 -0.002 0.000 0.838 122 E N 2.434 122.633 120.200 -0.002 0.000 2.130 122 E HA -0.281 4.069 4.350 0.000 0.000 0.196 122 E C 1.171 177.771 176.600 0.000 0.000 0.998 122 E CA 1.590 57.989 56.400 -0.000 0.000 0.806 122 E CB -0.021 29.682 29.700 0.006 0.000 0.738 122 E HN 0.546 nan 8.360 nan 0.000 0.459 123 D N 0.487 120.888 120.400 0.002 0.000 2.144 123 D HA -0.240 4.400 4.640 0.000 0.000 0.199 123 D C 1.914 178.215 176.300 0.002 0.000 0.984 123 D CA 1.036 55.038 54.000 0.003 0.000 0.834 123 D CB -0.361 40.442 40.800 0.004 0.000 0.955 123 D HN 0.170 nan 8.370 nan 0.000 0.465 124 K N 0.744 121.143 120.400 -0.001 0.000 2.025 124 K HA -0.065 4.255 4.320 0.000 0.000 0.207 124 K C 2.574 179.171 176.600 -0.005 0.000 1.049 124 K CA 0.689 56.976 56.287 -0.001 0.000 0.933 124 K CB -0.076 32.422 32.500 -0.003 0.000 0.714 124 K HN 0.110 nan 8.250 nan 0.000 0.438 125 I N 0.900 121.461 120.570 -0.015 0.000 2.163 125 I HA -0.323 3.847 4.170 0.000 0.000 0.243 125 I C 2.548 178.647 176.117 -0.031 0.000 1.085 125 I CA 1.373 62.653 61.300 -0.033 0.000 1.347 125 I CB -0.328 37.648 38.000 -0.040 0.000 1.044 125 I HN 0.195 nan 8.210 nan 0.000 0.408 126 R N 0.625 121.116 120.500 -0.014 0.000 2.096 126 R HA -0.127 4.214 4.340 0.000 0.000 0.235 126 R C 2.425 178.729 176.300 0.007 0.000 1.127 126 R CA 1.476 57.572 56.100 -0.005 0.000 0.968 126 R CB -0.371 29.933 30.300 0.006 0.000 0.861 126 R HN 0.407 nan 8.270 nan 0.000 0.440 127 A N 0.473 123.299 122.820 0.011 0.000 1.897 127 A HA -0.074 4.246 4.320 0.000 0.000 0.215 127 A C 2.311 179.917 177.584 0.036 0.000 1.181 127 A CA 1.073 53.122 52.037 0.020 0.000 0.620 127 A CB -0.369 18.639 19.000 0.014 0.000 0.821 127 A HN 0.100 nan 8.150 nan 0.000 0.443 128 V N -0.107 119.834 119.914 0.044 0.000 2.427 128 V HA -0.239 3.881 4.120 0.000 0.000 0.248 128 V C 2.460 178.664 176.094 0.183 0.000 1.051 128 V CA 2.025 64.388 62.300 0.105 0.000 1.048 128 V CB -0.656 31.223 31.823 0.093 0.000 0.666 128 V HN 0.562 nan 8.190 nan 0.000 0.456 129 M N -0.593 119.041 119.600 0.057 0.000 2.659 129 M HA -0.040 4.440 4.480 0.000 0.000 0.243 129 M C 1.969 178.309 176.300 0.066 0.000 1.111 129 M CA 0.855 56.157 55.300 0.004 0.000 1.070 129 M CB -0.104 32.386 32.600 -0.183 0.000 1.525 129 M HN 0.131 nan 8.290 nan 0.000 0.517 130 K N 1.230 121.674 120.400 0.075 0.000 2.262 130 K HA -0.079 4.241 4.320 0.000 0.000 0.200 130 K C 1.626 178.269 176.600 0.071 0.000 1.049 130 K CA 0.951 57.278 56.287 0.067 0.000 0.979 130 K CB 0.155 32.681 32.500 0.045 0.000 0.773 130 K HN 0.470 nan 8.250 nan 0.000 0.474 131 E N -1.148 119.094 120.200 0.071 0.000 2.435 131 E HA -0.088 4.262 4.350 0.000 0.000 0.195 131 E C 0.894 177.443 176.600 -0.084 0.000 1.029 131 E CA 0.446 56.837 56.400 -0.014 0.000 0.865 131 E CB -0.214 29.448 29.700 -0.063 0.000 0.833 131 E HN 0.202 nan 8.360 nan 0.000 0.510 132 F N 2.118 122.052 119.950 -0.026 0.000 2.811 132 F HA 0.181 4.708 4.527 0.000 0.000 0.301 132 F C 0.491 176.278 175.800 -0.022 0.000 1.151 132 F CA 0.173 58.157 58.000 -0.026 0.000 1.412 132 F CB 0.241 39.214 39.000 -0.045 0.000 1.113 132 F HN -0.099 nan 8.300 nan 0.000 0.579 133 E N 0.271 120.540 120.200 0.115 0.000 2.290 133 E HA 0.430 4.780 4.350 0.000 0.000 0.277 133 E C 0.731 177.347 176.600 0.027 0.000 1.035 133 E CA 0.431 56.880 56.400 0.082 0.000 0.873 133 E CB 0.490 30.252 29.700 0.104 0.000 1.029 133 E HN 0.317 nan 8.360 nan 0.000 0.419 134 G N 2.835 111.632 108.800 -0.003 0.000 2.342 134 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 134 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 134 G C -0.986 173.875 174.900 -0.064 0.000 1.243 134 G CA -1.009 44.072 45.100 -0.031 0.000 1.083 134 G HN 0.440 nan 8.290 nan 0.000 0.500 135 E N 0.278 120.443 120.200 -0.058 0.000 2.414 135 E HA 0.445 4.795 4.350 0.000 0.000 0.263 135 E C 0.384 176.955 176.600 -0.048 0.000 1.000 135 E CA 0.721 57.086 56.400 -0.059 0.000 0.914 135 E CB 1.002 30.674 29.700 -0.046 0.000 0.948 135 E HN 1.035 nan 8.360 nan 0.000 0.444 136 I N -1.058 119.496 120.570 -0.026 0.000 2.994 136 I HA 0.534 4.704 4.170 0.000 0.000 0.306 136 I C -0.694 175.443 176.117 0.033 0.000 1.195 136 I CA -0.895 60.422 61.300 0.028 0.000 1.001 136 I CB 1.662 39.724 38.000 0.102 0.000 1.244 136 I HN 0.275 nan 8.210 nan 0.000 0.437 137 I N 3.393 124.021 120.570 0.096 0.000 2.465 137 I HA 0.501 4.671 4.170 0.000 0.000 0.291 137 I C -0.520 175.702 176.117 0.176 0.000 1.014 137 I CA -0.403 60.949 61.300 0.087 0.000 1.093 137 I CB 1.917 39.958 38.000 0.070 0.000 1.267 137 I HN 0.814 nan 8.210 nan 0.000 0.431 152 T N 3.187 117.715 114.554 -0.043 0.000 2.758 152 T HA 0.578 4.929 4.350 0.000 0.000 0.285 152 T C -0.650 174.014 174.700 -0.060 0.000 0.981 152 T CA -0.369 61.707 62.100 -0.039 0.000 0.965 152 T CB 0.698 69.550 68.868 -0.026 0.000 0.927 152 T HN -0.024 nan 8.240 nan 0.000 0.448 153 R N 3.261 123.717 120.500 -0.073 0.000 2.867 153 R HA 0.503 4.843 4.340 0.000 0.000 0.268 153 R C -0.868 175.358 176.300 -0.123 0.000 1.014 153 R CA -0.936 55.104 56.100 -0.100 0.000 0.946 153 R CB 2.080 32.307 30.300 -0.122 0.000 1.208 153 R HN 0.646 nan 8.270 nan 0.000 0.477 154 K N 0.944 121.224 120.400 -0.200 0.000 2.206 154 K HA 0.394 4.714 4.320 0.000 0.000 0.264 154 K C -0.991 175.311 176.600 -0.497 0.000 0.967 154 K CA -0.512 55.585 56.287 -0.317 0.000 0.844 154 K CB 1.477 33.760 32.500 -0.362 0.000 1.099 154 K HN 0.225 nan 8.250 nan 0.000 0.441 155 V N 6.442 126.154 119.914 -0.336 0.000 2.333 155 V HA 0.128 4.248 4.120 0.000 0.000 0.274 155 V C 0.041 175.985 176.094 -0.251 0.000 1.028 155 V CA -0.474 61.665 62.300 -0.268 0.000 0.851 155 V CB 0.585 32.373 31.823 -0.058 0.000 1.000 155 V HN 0.822 nan 8.190 nan 0.000 0.456 156 Y N 4.819 125.084 120.300 -0.057 0.000 2.314 156 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 156 Y C 0.645 176.632 175.900 0.145 0.000 1.129 156 Y CA 0.411 58.523 58.100 0.019 0.000 1.201 156 Y CB -0.178 38.294 38.460 0.021 0.000 0.999 156 Y HN 0.748 nan 8.280 nan 0.000 0.541 157 Y N -3.536 116.898 120.300 0.223 0.000 2.573 157 Y HA 0.590 5.140 4.550 0.000 0.000 0.328 157 Y C -1.715 174.290 175.900 0.175 0.000 1.170 157 Y CA -2.586 55.617 58.100 0.171 0.000 1.078 157 Y CB 0.453 39.008 38.460 0.159 0.000 1.341 157 Y HN -0.192 nan 8.280 nan 0.000 0.459 158 I N 2.985 123.765 120.570 0.350 0.000 2.476 158 I HA 0.285 4.455 4.170 0.000 0.000 0.281 158 I C -0.993 175.292 176.117 0.281 0.000 1.040 158 I CA -0.536 60.941 61.300 0.295 0.000 1.094 158 I CB 1.914 39.985 38.000 0.119 0.000 1.219 158 I HN 0.780 nan 8.210 nan 0.000 0.450 159 E N 8.231 128.640 120.200 0.348 0.000 2.092 159 E HA 0.406 4.756 4.350 0.000 0.000 0.271 159 E C -0.859 175.886 176.600 0.240 0.000 0.919 159 E CA -0.654 55.888 56.400 0.237 0.000 0.760 159 E CB 1.175 30.994 29.700 0.198 0.000 1.106 159 E HN 0.551 nan 8.360 nan 0.000 0.408 160 I N 6.546 127.217 120.570 0.169 0.000 2.436 160 I HA -0.034 4.137 4.170 0.000 0.000 0.289 160 I C 1.232 177.430 176.117 0.135 0.000 1.083 160 I CA -0.041 61.358 61.300 0.166 0.000 1.372 160 I CB 0.694 38.746 38.000 0.086 0.000 1.408 160 I HN 0.690 nan 8.210 nan 0.000 0.516 161 L N 5.660 126.972 121.223 0.148 0.000 2.071 161 L HA 0.136 4.476 4.340 0.000 0.000 0.201 161 L C 0.534 177.452 176.870 0.080 0.000 1.076 161 L CA 1.041 55.941 54.840 0.100 0.000 0.755 161 L CB -0.102 42.012 42.059 0.091 0.000 0.915 161 L HN 0.605 nan 8.230 nan 0.000 0.445 162 E N -0.465 119.787 120.200 0.086 0.000 2.383 162 E HA 0.553 4.903 4.350 0.000 0.000 0.275 162 E C -1.248 175.395 176.600 0.070 0.000 0.918 162 E CA -0.473 55.967 56.400 0.067 0.000 0.764 162 E CB 3.071 32.804 29.700 0.055 0.000 1.252 162 E HN 0.011 nan 8.360 nan 0.000 0.449 163 I N 1.676 122.277 120.570 0.053 0.000 2.468 163 I HA 0.247 4.418 4.170 0.000 0.000 0.285 163 I C -1.158 174.982 176.117 0.038 0.000 1.039 163 I CA -0.535 60.792 61.300 0.045 0.000 1.074 163 I CB 1.653 39.672 38.000 0.031 0.000 1.228 163 I HN 0.371 nan 8.210 nan 0.000 0.436 164 D N 5.635 126.059 120.400 0.041 0.000 2.408 164 D HA 0.432 5.072 4.640 0.000 0.000 0.261 164 D C 0.665 176.987 176.300 0.037 0.000 1.190 164 D CA 0.590 54.612 54.000 0.038 0.000 0.910 164 D CB 1.312 42.138 40.800 0.043 0.000 1.097 164 D HN 0.809 nan 8.370 nan 0.000 0.522 165 G N 4.770 113.585 108.800 0.024 0.000 2.677 165 G HA2 -0.383 3.577 3.960 0.000 0.000 0.321 165 G HA3 -0.383 3.577 3.960 0.000 0.000 0.321 165 G C 1.054 175.953 174.900 -0.003 0.000 1.181 165 G CA 0.362 45.472 45.100 0.016 0.000 0.965 165 G HN 0.548 nan 8.290 nan 0.000 0.548 166 R N 1.461 121.958 120.500 -0.006 0.000 2.317 166 R HA 0.180 4.520 4.340 0.000 0.000 0.208 166 R C -0.369 175.899 176.300 -0.053 0.000 0.914 166 R CA 0.340 56.383 56.100 -0.096 0.000 1.060 166 R CB 0.250 30.415 30.300 -0.224 0.000 1.015 166 R HN 0.425 nan 8.270 nan 0.000 0.498 167 D N 1.117 121.554 120.400 0.062 0.000 2.233 167 D HA 0.208 4.848 4.640 0.000 0.000 0.240 167 D C -0.712 175.636 176.300 0.080 0.000 1.074 167 D CA -0.122 53.945 54.000 0.111 0.000 0.838 167 D CB 2.686 43.567 40.800 0.134 0.000 1.124 167 D HN -0.226 nan 8.370 nan 0.000 0.475 168 V N 3.480 123.454 119.914 0.101 0.000 2.407 168 V HA 0.212 4.332 4.120 0.000 0.000 0.291 168 V C -0.297 175.929 176.094 0.220 0.000 1.018 168 V CA -0.876 61.504 62.300 0.133 0.000 0.842 168 V CB 1.820 33.703 31.823 0.099 0.000 0.996 168 V HN 0.324 nan 8.190 nan 0.000 0.426 169 L N 7.788 129.119 121.223 0.181 0.000 2.265 169 L HA 0.797 5.137 4.340 0.000 0.000 0.289 169 L C -0.715 176.298 176.870 0.238 0.000 1.033 169 L CA 0.108 55.034 54.840 0.144 0.000 0.814 169 L CB 0.551 42.656 42.059 0.077 0.000 1.203 169 L HN 0.598 nan 8.230 nan 0.000 0.423 170 F N 2.961 122.934 119.950 0.038 0.000 2.626 170 F HA 0.703 5.230 4.527 0.000 0.000 0.311 170 F C -0.853 174.997 175.800 0.085 0.000 1.088 170 F CA -1.180 56.854 58.000 0.057 0.000 0.949 170 F CB 1.244 40.270 39.000 0.044 0.000 1.322 170 F HN 0.515 nan 8.300 nan 0.000 0.461 171 R N 2.283 122.934 120.500 0.253 0.000 2.460 171 R HA 0.818 5.158 4.340 0.000 0.000 0.303 171 R C -2.189 174.335 176.300 0.373 0.000 0.968 171 R CA -0.851 55.370 56.100 0.202 0.000 0.889 171 R CB 1.972 32.408 30.300 0.227 0.000 1.123 171 R HN 0.892 nan 8.270 nan 0.000 0.455 172 V N 3.550 123.621 119.914 0.261 0.000 2.686 172 V HA 0.712 4.832 4.120 0.000 0.000 0.306 172 V C -0.763 175.268 176.094 -0.104 0.000 1.065 172 V CA -0.342 62.063 62.300 0.174 0.000 0.894 172 V CB 1.896 33.892 31.823 0.289 0.000 1.004 172 V HN 0.944 nan 8.190 nan 0.000 0.424 173 G N 4.953 113.276 108.800 -0.796 0.000 2.343 173 G HA2 0.679 4.639 3.960 0.000 0.000 0.319 173 G HA3 0.679 4.639 3.960 0.000 0.000 0.319 173 G C -0.762 173.999 174.900 -0.232 0.000 1.126 173 G CA 0.004 44.636 45.100 -0.781 0.000 0.889 173 G HN 1.586 nan 8.290 nan 0.000 0.457 174 V N -0.371 119.578 119.914 0.059 0.000 3.159 174 V HA 0.692 4.812 4.120 0.000 0.000 0.308 174 V C -0.241 175.936 176.094 0.138 0.000 1.190 174 V CA -1.303 60.998 62.300 0.000 0.000 1.037 174 V CB 1.729 33.579 31.823 0.045 0.000 1.060 174 V HN 0.823 nan 8.190 nan 0.000 0.437 175 E N 1.570 121.719 120.200 -0.085 0.000 2.392 175 E HA 0.577 4.927 4.350 0.000 0.000 0.259 175 E C 0.435 177.097 176.600 0.102 0.000 1.108 175 E CA -0.058 56.399 56.400 0.094 0.000 0.916 175 E CB 1.430 31.090 29.700 -0.067 0.000 0.989 175 E HN 1.307 nan 8.360 nan 0.000 0.432 176 A N 1.901 124.796 122.820 0.125 0.000 2.531 176 A HA 0.363 4.683 4.320 0.000 0.000 0.236 176 A C 1.112 178.728 177.584 0.054 0.000 1.062 176 A CA 0.711 52.811 52.037 0.105 0.000 0.760 176 A CB -0.458 18.600 19.000 0.097 0.000 0.995 176 A HN 1.014 nan 8.150 nan 0.000 0.501 177 G N 1.648 110.489 108.800 0.068 0.000 2.176 177 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 177 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 177 G C 0.367 175.182 174.900 -0.140 0.000 0.979 177 G CA 0.500 45.593 45.100 -0.010 0.000 0.641 177 G HN 1.246 nan 8.290 nan 0.000 0.530 178 T N 1.055 115.589 114.554 -0.033 0.000 2.794 178 T HA 0.451 4.801 4.350 0.000 0.000 0.296 178 T C 0.073 174.810 174.700 0.062 0.000 0.949 178 T CA 0.023 62.078 62.100 -0.076 0.000 1.101 178 T CB 0.608 69.457 68.868 -0.031 0.000 0.905 178 T HN 0.236 nan 8.240 nan 0.000 0.516 179 Y N 3.468 123.718 120.300 -0.084 0.000 2.425 179 Y HA 0.150 4.700 4.550 0.000 0.000 0.347 179 Y C 1.314 177.110 175.900 -0.173 0.000 0.976 179 Y CA -1.428 56.595 58.100 -0.128 0.000 1.190 179 Y CB 0.547 38.945 38.460 -0.104 0.000 1.136 179 Y HN 0.511 nan 8.280 nan 0.000 0.517 180 I N 2.375 122.880 120.570 -0.109 0.000 2.315 180 I HA -0.242 3.929 4.170 0.000 0.000 0.248 180 I C 2.409 178.463 176.117 -0.105 0.000 1.117 180 I CA 1.295 62.491 61.300 -0.173 0.000 1.404 180 I CB -0.821 36.943 38.000 -0.394 0.000 1.071 180 I HN 0.688 nan 8.210 nan 0.000 0.419 181 R N 0.697 121.125 120.500 -0.119 0.000 2.091 181 R HA -0.187 4.153 4.340 0.000 0.000 0.238 181 R C 2.586 178.865 176.300 -0.035 0.000 1.136 181 R CA 2.002 58.045 56.100 -0.095 0.000 0.959 181 R CB -0.152 30.071 30.300 -0.129 0.000 0.856 181 R HN 0.275 nan 8.270 nan 0.000 0.437 182 S N 0.325 116.006 115.700 -0.032 0.000 2.368 182 S HA -0.130 4.340 4.470 0.000 0.000 0.224 182 S C 1.931 176.417 174.600 -0.191 0.000 1.029 182 S CA 1.123 59.279 58.200 -0.073 0.000 0.988 182 S CB -0.275 62.884 63.200 -0.068 0.000 0.838 182 S HN 0.375 nan 8.310 nan 0.000 0.462 183 L N 1.667 122.804 121.223 -0.143 0.000 2.012 183 L HA 0.021 4.361 4.340 0.000 0.000 0.210 183 L C 2.088 178.872 176.870 -0.142 0.000 1.073 183 L CA 1.839 56.599 54.840 -0.134 0.000 0.748 183 L CB -0.586 41.443 42.059 -0.050 0.000 0.891 183 L HN 0.426 nan 8.230 nan 0.000 0.431 184 I N -1.196 119.343 120.570 -0.052 0.000 2.315 184 I HA -0.301 3.870 4.170 0.000 0.000 0.248 184 I C 2.493 178.607 176.117 -0.004 0.000 1.117 184 I CA 1.388 62.666 61.300 -0.037 0.000 1.404 184 I CB -0.466 37.556 38.000 0.036 0.000 1.071 184 I HN 0.457 nan 8.210 nan 0.000 0.419 185 H N 0.611 119.673 119.070 -0.013 0.000 2.353 185 H HA -0.202 4.354 4.556 0.000 0.000 0.300 185 H C 2.236 177.663 175.328 0.165 0.000 1.090 185 H CA 2.061 58.162 56.048 0.088 0.000 1.327 185 H CB -0.221 29.618 29.762 0.128 0.000 1.383 185 H HN 0.397 nan 8.280 nan 0.000 0.508 186 H N -0.893 118.152 119.070 -0.042 0.000 2.423 186 H HA -0.054 4.502 4.556 0.000 0.000 0.297 186 H C 2.276 177.508 175.328 -0.159 0.000 1.075 186 H CA 0.912 56.942 56.048 -0.029 0.000 1.342 186 H CB 0.268 30.154 29.762 0.207 0.000 1.395 186 H HN 0.361 nan 8.280 nan 0.000 0.530 187 I N 0.305 120.644 120.570 -0.385 0.000 2.315 187 I HA -0.140 4.030 4.170 0.000 0.000 0.248 187 I C 2.754 178.736 176.117 -0.224 0.000 1.117 187 I CA 0.940 61.873 61.300 -0.613 0.000 1.404 187 I CB -0.215 37.358 38.000 -0.711 0.000 1.071 187 I HN 0.270 nan 8.210 nan 0.000 0.419 188 G N 0.833 109.538 108.800 -0.159 0.000 2.408 188 G HA2 -0.150 3.811 3.960 0.000 0.000 0.217 188 G HA3 -0.150 3.811 3.960 0.000 0.000 0.217 188 G C 1.705 176.554 174.900 -0.083 0.000 1.150 188 G CA 0.311 45.353 45.100 -0.097 0.000 0.776 188 G HN 0.243 nan 8.290 nan 0.000 0.542 189 L N 0.509 121.659 121.223 -0.122 0.000 2.056 189 L HA -0.003 4.337 4.340 0.000 0.000 0.207 189 L C 3.369 180.228 176.870 -0.019 0.000 1.078 189 L CA 0.926 55.707 54.840 -0.098 0.000 0.749 189 L CB -0.322 41.645 42.059 -0.153 0.000 0.901 189 L HN 0.306 nan 8.230 nan 0.000 0.433 190 A N -0.070 122.779 122.820 0.047 0.000 1.930 190 A HA -0.126 4.194 4.320 0.000 0.000 0.217 190 A C 2.158 179.771 177.584 0.048 0.000 1.175 190 A CA 1.221 53.320 52.037 0.103 0.000 0.627 190 A CB -0.552 18.635 19.000 0.313 0.000 0.815 190 A HN 0.385 nan 8.150 nan 0.000 0.443 191 L N -1.560 119.671 121.223 0.013 0.000 2.478 191 L HA 0.095 4.435 4.340 0.000 0.000 0.223 191 L C 2.019 178.885 176.870 -0.007 0.000 1.140 191 L CA 0.650 55.486 54.840 -0.006 0.000 0.842 191 L CB -0.305 41.733 42.059 -0.034 0.000 0.953 191 L HN 0.607 nan 8.230 nan 0.000 0.452 192 G N -0.022 108.773 108.800 -0.008 0.000 2.267 192 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 192 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 192 G C 0.972 175.871 174.900 -0.001 0.000 0.998 192 G CA 0.774 45.870 45.100 -0.007 0.000 0.620 192 G HN 0.305 nan 8.290 nan 0.000 0.529 193 V N -1.651 118.263 119.914 0.001 0.000 3.471 193 V HA 0.623 4.743 4.120 0.000 0.000 0.258 193 V C 1.462 177.597 176.094 0.069 0.000 1.192 193 V CA 1.075 63.389 62.300 0.022 0.000 1.116 193 V CB -0.111 31.716 31.823 0.007 0.000 0.792 193 V HN 2.384 nan 8.190 nan 0.000 0.459 194 G N -0.271 108.559 108.800 0.050 0.000 2.721 194 G HA2 0.470 4.430 3.960 0.000 0.000 0.686 194 G HA3 0.470 4.430 3.960 0.000 0.000 0.686 194 G C -0.532 174.457 174.900 0.149 0.000 1.236 194 G CA -0.175 45.003 45.100 0.129 0.000 0.786 194 G HN 1.894 nan 8.290 nan 0.000 0.616 195 A N 0.866 123.775 122.820 0.148 0.000 2.539 195 A HA 0.899 5.220 4.320 0.000 0.000 0.296 195 A C -0.831 176.842 177.584 0.148 0.000 1.073 195 A CA 0.110 52.133 52.037 -0.023 0.000 0.700 195 A CB 2.028 20.994 19.000 -0.057 0.000 1.296 195 A HN 2.276 nan 8.150 nan 0.000 0.405 196 H N 0.795 119.825 119.070 -0.066 0.000 2.637 196 H HA 0.628 5.184 4.556 0.000 0.000 0.363 196 H C -0.645 174.722 175.328 0.064 0.000 1.131 196 H CA -0.582 55.521 56.048 0.092 0.000 1.183 196 H CB 1.390 31.249 29.762 0.162 0.000 1.637 196 H HN 0.706 nan 8.280 nan 0.000 0.531 197 M N 5.185 124.483 119.600 -0.502 0.000 2.201 197 M HA 0.326 4.806 4.480 0.000 0.000 0.345 197 M C 0.080 176.103 176.300 -0.460 0.000 1.352 197 M CA -0.109 54.980 55.300 -0.352 0.000 1.218 197 M CB 0.392 32.835 32.600 -0.262 0.000 1.512 197 M HN 0.854 nan 8.290 nan 0.000 0.447 198 A N 4.397 127.120 122.820 -0.160 0.000 1.970 198 A HA 0.066 4.386 4.320 0.000 0.000 0.216 198 A C 0.706 178.261 177.584 -0.048 0.000 1.170 198 A CA 1.045 53.065 52.037 -0.028 0.000 0.645 198 A CB 0.122 19.152 19.000 0.051 0.000 0.816 198 A HN 0.819 nan 8.150 nan 0.000 0.447 199 E N -1.448 118.708 120.200 -0.073 0.000 2.375 199 E HA 0.568 4.918 4.350 0.000 0.000 0.280 199 E C -2.197 174.349 176.600 -0.090 0.000 0.972 199 E CA -0.549 55.813 56.400 -0.064 0.000 0.782 199 E CB 1.368 31.046 29.700 -0.037 0.000 1.229 199 E HN 0.169 nan 8.360 nan 0.000 0.439 200 L N 3.371 124.551 121.223 -0.071 0.000 2.455 200 L HA 0.630 4.970 4.340 0.000 0.000 0.264 200 L C -1.464 175.411 176.870 0.007 0.000 0.968 200 L CA -0.618 54.184 54.840 -0.065 0.000 0.827 200 L CB 1.973 43.971 42.059 -0.102 0.000 1.317 200 L HN 0.652 nan 8.230 nan 0.000 0.407 201 R N 4.189 124.723 120.500 0.057 0.000 2.514 201 R HA 0.397 4.737 4.340 0.000 0.000 0.296 201 R C -1.128 175.253 176.300 0.135 0.000 1.012 201 R CA -0.725 55.419 56.100 0.075 0.000 0.897 201 R CB 1.896 32.210 30.300 0.025 0.000 1.184 201 R HN 0.704 nan 8.270 nan 0.000 0.440 202 R N 2.477 123.033 120.500 0.094 0.000 2.298 202 R HA 0.110 4.450 4.340 0.000 0.000 0.310 202 R C 0.194 176.425 176.300 -0.114 0.000 1.068 202 R CA 0.420 56.435 56.100 -0.141 0.000 0.957 202 R CB 0.889 31.060 30.300 -0.214 0.000 1.003 202 R HN 0.824 nan 8.270 nan 0.000 0.454 203 T N 1.137 115.608 114.554 -0.138 0.000 3.054 203 T HA 0.215 4.565 4.350 0.000 0.000 0.255 203 T C 0.579 175.258 174.700 -0.036 0.000 1.035 203 T CA -0.328 61.745 62.100 -0.046 0.000 0.941 203 T CB 0.160 69.029 68.868 0.002 0.000 1.026 203 T HN 0.612 nan 8.240 nan 0.000 0.533 204 R N 0.054 120.494 120.500 -0.099 0.000 2.633 204 R HA 0.492 4.832 4.340 0.000 0.000 0.255 204 R C -2.168 174.099 176.300 -0.055 0.000 1.106 204 R CA -0.235 55.849 56.100 -0.027 0.000 0.959 204 R CB 1.613 31.930 30.300 0.027 0.000 1.259 204 R HN 0.047 nan 8.270 nan 0.000 0.453 205 S N 2.806 118.536 115.700 0.050 0.000 2.721 205 S HA 0.557 5.027 4.470 0.000 0.000 0.264 205 S C 0.342 175.046 174.600 0.173 0.000 1.161 205 S CA 0.565 58.812 58.200 0.077 0.000 1.113 205 S CB 0.864 64.095 63.200 0.053 0.000 1.079 205 S HN 1.181 nan 8.310 nan 0.000 0.479 206 G N 6.608 115.502 108.800 0.156 0.000 2.622 206 G HA2 -0.245 3.715 3.960 0.000 0.000 0.307 206 G HA3 -0.245 3.715 3.960 0.000 0.000 0.307 206 G C -1.667 173.209 174.900 -0.040 0.000 1.226 206 G CA 0.340 45.536 45.100 0.161 0.000 0.997 206 G HN 0.590 nan 8.290 nan 0.000 0.551 207 P HA 0.211 nan 4.420 nan 0.000 0.249 207 P C 0.134 177.131 177.300 -0.506 0.000 1.229 207 P CA 0.453 63.152 63.100 -0.669 0.000 0.788 207 P CB -0.022 31.125 31.700 -0.923 0.000 1.072 208 F N 2.460 122.352 119.950 -0.097 0.000 2.411 208 F HA 0.352 4.879 4.527 0.000 0.000 0.355 208 F C 1.343 177.127 175.800 -0.027 0.000 1.117 208 F CA -0.322 57.647 58.000 -0.050 0.000 1.139 208 F CB 1.041 40.015 39.000 -0.044 0.000 1.120 208 F HN -0.138 nan 8.300 nan 0.000 0.493 209 K N 0.690 121.158 120.400 0.114 0.000 2.469 209 K HA 0.470 4.790 4.320 0.000 0.000 0.268 209 K C -1.117 175.525 176.600 0.071 0.000 1.027 209 K CA -1.108 55.225 56.287 0.076 0.000 0.893 209 K CB 1.264 33.793 32.500 0.048 0.000 1.460 209 K HN 0.394 nan 8.250 nan 0.000 0.449 210 E N 1.963 122.195 120.200 0.053 0.000 1.795 210 E HA 0.015 4.366 4.350 0.000 0.000 0.261 210 E C -1.030 175.597 176.600 0.046 0.000 1.238 210 E CA 0.151 56.581 56.400 0.049 0.000 1.001 210 E CB 0.093 29.816 29.700 0.038 0.000 1.065 210 E HN 0.493 nan 8.360 nan 0.000 0.418 211 D N 0.402 120.833 120.400 0.052 0.000 2.837 211 D HA -0.031 4.609 4.640 0.000 0.000 0.294 211 D C 1.046 177.380 176.300 0.057 0.000 1.158 211 D CA -0.624 53.404 54.000 0.045 0.000 1.073 211 D CB -0.030 40.790 40.800 0.033 0.000 1.419 211 D HN 0.079 nan 8.370 nan 0.000 0.584 212 E N -0.127 120.104 120.200 0.053 0.000 2.267 212 E HA -0.198 4.153 4.350 0.000 0.000 0.197 212 E C 1.345 177.996 176.600 0.085 0.000 0.998 212 E CA 2.024 58.464 56.400 0.067 0.000 0.830 212 E CB -1.160 28.573 29.700 0.056 0.000 0.751 212 E HN 0.594 nan 8.360 nan 0.000 0.491 213 T N -1.132 113.472 114.554 0.083 0.000 3.113 213 T HA 0.086 4.436 4.350 0.000 0.000 0.256 213 T C 0.895 175.671 174.700 0.127 0.000 1.131 213 T CA -0.285 61.880 62.100 0.107 0.000 1.074 213 T CB -0.300 68.629 68.868 0.102 0.000 0.944 213 T HN 0.083 nan 8.240 nan 0.000 0.516 214 L N 3.949 125.238 121.223 0.110 0.000 2.418 214 L HA 0.502 4.842 4.340 0.000 0.000 0.274 214 L C -0.189 176.740 176.870 0.100 0.000 1.135 214 L CA -0.404 54.495 54.840 0.099 0.000 0.870 214 L CB 0.590 42.695 42.059 0.077 0.000 1.154 214 L HN 0.297 nan 8.230 nan 0.000 0.462 215 V N 1.555 121.526 119.914 0.094 0.000 3.001 215 V HA 0.890 5.011 4.120 0.000 0.000 0.314 215 V C 0.023 176.138 176.094 0.034 0.000 1.099 215 V CA -0.083 62.270 62.300 0.089 0.000 0.989 215 V CB 1.619 33.528 31.823 0.143 0.000 1.040 215 V HN 0.855 nan 8.190 nan 0.000 0.434 216 T N -0.399 114.154 114.554 -0.003 0.000 2.948 216 T HA 0.590 4.941 4.350 0.000 0.000 0.285 216 T C 0.960 175.621 174.700 -0.065 0.000 1.019 216 T CA -0.631 61.444 62.100 -0.042 0.000 1.013 216 T CB 1.484 70.312 68.868 -0.066 0.000 1.117 216 T HN 0.610 nan 8.240 nan 0.000 0.533 217 L N -0.073 121.094 121.223 -0.093 0.000 2.079 217 L HA -0.102 4.238 4.340 0.000 0.000 0.210 217 L C 2.760 179.591 176.870 -0.064 0.000 1.081 217 L CA 1.615 56.404 54.840 -0.085 0.000 0.752 217 L CB -0.779 41.209 42.059 -0.119 0.000 0.896 217 L HN 0.832 nan 8.230 nan 0.000 0.433 218 H N -0.869 118.114 119.070 -0.145 0.000 2.389 218 H HA -0.145 4.412 4.556 0.000 0.000 0.299 218 H C 1.811 176.971 175.328 -0.279 0.000 1.081 218 H CA 0.716 56.652 56.048 -0.187 0.000 1.345 218 H CB 0.237 29.902 29.762 -0.160 0.000 1.393 218 H HN 0.332 nan 8.280 nan 0.000 0.520 219 D N 0.793 121.075 120.400 -0.196 0.000 2.104 219 D HA -0.147 4.493 4.640 0.000 0.000 0.194 219 D C 2.289 178.183 176.300 -0.677 0.000 0.994 219 D CA 0.758 54.402 54.000 -0.593 0.000 0.830 219 D CB -0.281 40.258 40.800 -0.436 0.000 0.959 219 D HN 0.328 nan 8.370 nan 0.000 0.452 220 L N 0.440 121.519 121.223 -0.240 0.000 2.042 220 L HA -0.161 4.179 4.340 0.000 0.000 0.210 220 L C 2.595 179.467 176.870 0.003 0.000 1.076 220 L CA 0.662 55.477 54.840 -0.042 0.000 0.749 220 L CB -0.424 41.642 42.059 0.011 0.000 0.893 220 L HN -0.043 nan 8.230 nan 0.000 0.432 221 V N -0.056 119.835 119.914 -0.038 0.000 2.295 221 V HA -0.299 3.821 4.120 0.000 0.000 0.246 221 V C 2.120 178.252 176.094 0.063 0.000 1.049 221 V CA 2.039 64.370 62.300 0.050 0.000 1.024 221 V CB -0.521 31.307 31.823 0.009 0.000 0.648 221 V HN 0.449 nan 8.190 nan 0.000 0.447 222 D N -1.085 119.180 120.400 -0.225 0.000 2.117 222 D HA -0.146 4.494 4.640 0.000 0.000 0.198 222 D C 2.089 177.998 176.300 -0.652 0.000 0.982 222 D CA 1.497 55.189 54.000 -0.513 0.000 0.828 222 D CB -0.357 40.066 40.800 -0.629 0.000 0.967 222 D HN 0.598 nan 8.370 nan 0.000 0.464 223 Y N -0.802 119.312 120.300 -0.310 0.000 2.293 223 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 223 Y C 2.333 178.343 175.900 0.182 0.000 1.137 223 Y CA 0.297 58.366 58.100 -0.052 0.000 1.202 223 Y CB -0.186 38.367 38.460 0.155 0.000 0.990 223 Y HN -0.000 nan 8.280 nan 0.000 0.537 224 Y N 0.012 120.460 120.300 0.247 0.000 2.242 224 Y HA -0.269 4.281 4.550 0.000 0.000 0.291 224 Y C 2.627 178.654 175.900 0.212 0.000 1.137 224 Y CA 1.411 59.688 58.100 0.295 0.000 1.181 224 Y CB -0.325 38.245 38.460 0.183 0.000 0.989 224 Y HN 0.165 nan 8.280 nan 0.000 0.527 225 H N -0.905 118.242 119.070 0.128 0.000 2.326 225 H HA -0.164 4.392 4.556 0.000 0.000 0.301 225 H C 2.161 177.616 175.328 0.212 0.000 1.081 225 H CA 2.096 58.185 56.048 0.069 0.000 1.334 225 H CB -0.649 29.105 29.762 -0.013 0.000 1.385 225 H HN 0.430 nan 8.280 nan 0.000 0.504 226 F N -0.913 119.228 119.950 0.320 0.000 2.216 226 F HA -0.271 4.257 4.527 0.000 0.000 0.300 226 F C 2.538 178.498 175.800 0.265 0.000 1.085 226 F CA 0.094 58.255 58.000 0.269 0.000 1.326 226 F CB -0.188 39.005 39.000 0.323 0.000 1.027 226 F HN 0.258 nan 8.300 nan 0.000 0.497 227 W N 1.826 123.249 121.300 0.205 0.000 2.452 227 W HA -0.065 4.595 4.660 0.000 0.000 0.313 227 W C 2.162 178.638 176.519 -0.072 0.000 1.176 227 W CA 1.038 58.405 57.345 0.036 0.000 1.350 227 W CB -0.544 28.889 29.460 -0.045 0.000 1.148 227 W HN -0.351 nan 8.180 nan 0.000 0.498 228 K N 0.656 120.820 120.400 -0.393 0.000 2.148 228 K HA -0.092 4.228 4.320 0.000 0.000 0.204 228 K C 1.779 178.216 176.600 -0.271 0.000 1.050 228 K CA 1.747 57.678 56.287 -0.593 0.000 0.942 228 K CB -0.304 31.753 32.500 -0.738 0.000 0.724 228 K HN 0.439 nan 8.250 nan 0.000 0.446 229 E N 0.044 120.191 120.200 -0.088 0.000 2.132 229 E HA -0.019 4.331 4.350 0.000 0.000 0.193 229 E C 0.870 177.498 176.600 0.047 0.000 0.951 229 E CA 0.429 56.830 56.400 0.002 0.000 0.843 229 E CB 0.239 30.003 29.700 0.105 0.000 0.807 229 E HN 0.189 nan 8.360 nan 0.000 0.467 230 D N -0.254 120.217 120.400 0.118 0.000 2.349 230 D HA 0.064 4.704 4.640 0.000 0.000 0.214 230 D C 0.951 177.309 176.300 0.097 0.000 1.063 230 D CA 0.683 54.749 54.000 0.110 0.000 0.847 230 D CB 0.982 41.865 40.800 0.139 0.000 0.933 230 D HN 0.292 nan 8.370 nan 0.000 0.513 231 G N 1.544 110.403 108.800 0.097 0.000 2.160 231 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 231 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 231 G C 0.129 175.150 174.900 0.200 0.000 1.008 231 G CA -0.256 44.913 45.100 0.114 0.000 0.724 231 G HN 0.261 nan 8.290 nan 0.000 0.514 232 I N 1.261 121.992 120.570 0.267 0.000 2.330 232 I HA 0.240 4.410 4.170 0.000 0.000 0.286 232 I C 1.266 177.545 176.117 0.271 0.000 1.025 232 I CA -0.370 61.070 61.300 0.233 0.000 1.197 232 I CB 0.744 38.891 38.000 0.246 0.000 1.358 232 I HN 0.554 nan 8.210 nan 0.000 0.467 233 E N 3.882 124.146 120.200 0.107 0.000 2.447 233 E HA -0.063 4.287 4.350 0.000 0.000 0.195 233 E C 1.312 177.759 176.600 -0.254 0.000 1.028 233 E CA 0.118 56.418 56.400 -0.166 0.000 0.876 233 E CB 0.268 29.779 29.700 -0.315 0.000 0.885 233 E HN 0.654 nan 8.360 nan 0.000 0.500 234 E N 0.719 120.748 120.200 -0.285 0.000 2.065 234 E HA -0.263 4.087 4.350 0.000 0.000 0.201 234 E C 1.222 177.472 176.600 -0.583 0.000 1.016 234 E CA 1.724 57.827 56.400 -0.495 0.000 0.818 234 E CB -0.144 29.124 29.700 -0.721 0.000 0.749 234 E HN 0.459 nan 8.360 nan 0.000 0.453 235 Y N -0.143 120.052 120.300 -0.174 0.000 2.184 235 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 235 Y C 2.244 177.922 175.900 -0.371 0.000 1.129 235 Y CA 0.780 58.624 58.100 -0.426 0.000 1.144 235 Y CB -0.472 37.635 38.460 -0.589 0.000 0.995 235 Y HN 0.158 nan 8.280 nan 0.000 0.513 236 I N 0.566 121.131 120.570 -0.007 0.000 2.286 236 I HA -0.245 3.926 4.170 0.000 0.000 0.248 236 I C 2.619 178.725 176.117 -0.020 0.000 1.115 236 I CA 1.341 62.690 61.300 0.082 0.000 1.392 236 I CB -0.494 37.534 38.000 0.045 0.000 1.065 236 I HN 0.105 nan 8.210 nan 0.000 0.418 237 R N 0.625 121.026 120.500 -0.165 0.000 2.083 237 R HA -0.207 4.133 4.340 0.000 0.000 0.237 237 R C 2.218 178.487 176.300 -0.050 0.000 1.137 237 R CA 1.842 57.834 56.100 -0.180 0.000 0.951 237 R CB -0.211 29.874 30.300 -0.359 0.000 0.851 237 R HN 0.312 nan 8.270 nan 0.000 0.434 238 K N -0.382 119.960 120.400 -0.097 0.000 2.283 238 K HA -0.022 4.298 4.320 0.000 0.000 0.202 238 K C 1.820 178.462 176.600 0.070 0.000 1.048 238 K CA 0.980 57.248 56.287 -0.031 0.000 0.948 238 K CB 0.089 32.540 32.500 -0.082 0.000 0.742 238 K HN 0.243 nan 8.250 nan 0.000 0.458 239 A N 0.938 123.824 122.820 0.110 0.000 2.119 239 A HA 0.082 4.402 4.320 0.000 0.000 0.216 239 A C 0.868 178.559 177.584 0.177 0.000 1.152 239 A CA 0.473 52.639 52.037 0.217 0.000 0.708 239 A CB -0.044 19.196 19.000 0.401 0.000 0.805 239 A HN 0.110 nan 8.150 nan 0.000 0.460 240 I N 0.687 121.360 120.570 0.172 0.000 2.465 240 I HA 0.273 4.443 4.170 0.000 0.000 0.291 240 I C -0.916 175.288 176.117 0.146 0.000 1.014 240 I CA -0.874 60.496 61.300 0.117 0.000 1.093 240 I CB 1.886 39.904 38.000 0.031 0.000 1.267 240 I HN 0.100 nan 8.210 nan 0.000 0.431 241 Q N 5.992 125.840 119.800 0.080 0.000 2.205 241 Q HA 0.500 4.840 4.340 0.000 0.000 0.249 241 Q C -2.469 173.532 176.000 0.002 0.000 0.948 241 Q CA -2.404 53.461 55.803 0.103 0.000 0.895 241 Q CB 0.813 29.630 28.738 0.130 0.000 1.249 241 Q HN 0.244 nan 8.270 nan 0.000 0.458 242 P HA 0.041 nan 4.420 nan 0.000 0.269 242 P C 0.792 178.111 177.300 0.031 0.000 1.209 242 P CA 0.070 63.197 63.100 0.045 0.000 0.776 242 P CB 0.374 32.147 31.700 0.121 0.000 0.876 243 M N 0.797 120.414 119.600 0.027 0.000 2.260 243 M HA -0.203 4.277 4.480 0.000 0.000 0.261 243 M C 0.880 177.157 176.300 -0.038 0.000 1.066 243 M CA 1.986 57.279 55.300 -0.011 0.000 1.082 243 M CB -0.946 31.622 32.600 -0.053 0.000 1.388 243 M HN 0.100 nan 8.290 nan 0.000 0.419 244 E N 1.554 121.745 120.200 -0.015 0.000 2.209 244 E HA -0.180 4.170 4.350 0.000 0.000 0.196 244 E C 1.883 178.452 176.600 -0.051 0.000 0.993 244 E CA 1.394 57.776 56.400 -0.030 0.000 0.819 244 E CB -0.345 29.365 29.700 0.016 0.000 0.745 244 E HN 0.556 nan 8.360 nan 0.000 0.477 245 K N 0.784 121.154 120.400 -0.050 0.000 2.152 245 K HA -0.062 4.259 4.320 0.000 0.000 0.206 245 K C 1.749 178.219 176.600 -0.216 0.000 1.048 245 K CA 1.395 57.588 56.287 -0.156 0.000 0.933 245 K CB -0.421 31.977 32.500 -0.171 0.000 0.721 245 K HN 0.120 nan 8.250 nan 0.000 0.447 246 A N 0.081 122.891 122.820 -0.017 0.000 2.121 246 A HA -0.026 4.294 4.320 0.000 0.000 0.218 246 A C 1.718 179.289 177.584 -0.021 0.000 1.154 246 A CA 1.412 53.503 52.037 0.091 0.000 0.679 246 A CB -0.434 18.657 19.000 0.153 0.000 0.795 246 A HN 0.294 nan 8.150 nan 0.000 0.458 247 V N -3.933 115.937 119.914 -0.072 0.000 3.319 247 V HA 0.247 4.367 4.120 0.000 0.000 0.317 247 V C 1.103 177.163 176.094 -0.056 0.000 1.411 247 V CA 0.560 62.823 62.300 -0.061 0.000 1.112 247 V CB -0.274 31.501 31.823 -0.080 0.000 1.031 247 V HN 0.433 nan 8.190 nan 0.000 0.448 248 E N 0.652 120.792 120.200 -0.100 0.000 2.160 248 E HA -0.201 4.149 4.350 0.000 0.000 0.195 248 E C 1.493 178.146 176.600 0.089 0.000 0.991 248 E CA 1.912 58.279 56.400 -0.055 0.000 0.810 248 E CB -0.225 29.384 29.700 -0.153 0.000 0.742 248 E HN 0.865 nan 8.360 nan 0.000 0.466 249 H N -0.958 118.091 119.070 -0.035 0.000 2.526 249 H HA 0.178 4.734 4.556 0.000 0.000 0.274 249 H C 0.101 175.421 175.328 -0.013 0.000 0.999 249 H CA -0.693 55.343 56.048 -0.020 0.000 1.157 249 H CB 0.426 30.180 29.762 -0.014 0.000 1.407 249 H HN -0.006 nan 8.280 nan 0.000 0.568 250 L N 1.569 122.843 121.223 0.086 0.000 2.360 250 L HA 0.330 4.670 4.340 0.000 0.000 0.271 250 L C -2.238 174.628 176.870 -0.006 0.000 1.057 250 L CA -2.349 52.510 54.840 0.030 0.000 0.803 250 L CB 1.151 43.210 42.059 -0.000 0.000 1.207 250 L HN -0.119 nan 8.230 nan 0.000 0.445 251 P HA 0.179 nan 4.420 nan 0.000 0.271 251 P C -1.260 175.972 177.300 -0.114 0.000 1.216 251 P CA -0.098 62.986 63.100 -0.027 0.000 0.771 251 P CB 0.615 32.311 31.700 -0.008 0.000 0.864 252 K N 2.321 122.596 120.400 -0.207 0.000 2.340 252 K HA 0.689 5.010 4.320 0.000 0.000 0.244 252 K C -0.547 175.767 176.600 -0.478 0.000 0.973 252 K CA -0.763 55.223 56.287 -0.502 0.000 0.828 252 K CB 1.888 33.775 32.500 -1.021 0.000 1.226 252 K HN 0.348 nan 8.250 nan 0.000 0.437 253 I N 1.490 121.769 120.570 -0.485 0.000 2.468 253 I HA 0.289 4.459 4.170 0.000 0.000 0.285 253 I C -0.861 175.123 176.117 -0.222 0.000 1.039 253 I CA -0.707 60.483 61.300 -0.183 0.000 1.074 253 I CB 1.259 39.216 38.000 -0.071 0.000 1.228 253 I HN 0.376 nan 8.210 nan 0.000 0.436 254 W N 7.806 129.111 121.300 0.009 0.000 2.361 254 W HA 0.548 5.208 4.660 0.000 0.000 0.309 254 W C -0.074 176.444 176.519 -0.001 0.000 1.122 254 W CA -0.517 56.831 57.345 0.005 0.000 1.208 254 W CB 1.557 31.023 29.460 0.009 0.000 1.246 254 W HN 0.352 nan 8.180 nan 0.000 0.490 255 I N -0.299 120.369 120.570 0.163 0.000 2.910 255 I HA 0.541 4.711 4.170 0.000 0.000 0.310 255 I C -0.071 176.088 176.117 0.071 0.000 1.043 255 I CA -1.412 59.941 61.300 0.089 0.000 1.053 255 I CB 1.799 39.814 38.000 0.024 0.000 1.242 255 I HN 0.190 nan 8.210 nan 0.000 0.452 256 K N 1.983 122.419 120.400 0.059 0.000 2.276 256 K HA 0.064 4.384 4.320 0.000 0.000 0.259 256 K C 0.082 176.717 176.600 0.058 0.000 1.001 256 K CA -0.325 56.002 56.287 0.066 0.000 0.927 256 K CB 0.489 33.026 32.500 0.061 0.000 0.969 256 K HN 0.544 nan 8.250 nan 0.000 0.490 257 D N 0.724 121.203 120.400 0.133 0.000 2.133 257 D HA -0.183 4.457 4.640 0.000 0.000 0.195 257 D C 1.952 178.366 176.300 0.191 0.000 0.997 257 D CA 1.964 56.113 54.000 0.247 0.000 0.840 257 D CB -0.298 40.823 40.800 0.535 0.000 0.947 257 D HN 0.596 nan 8.370 nan 0.000 0.452 258 S N 0.372 116.164 115.700 0.153 0.000 2.382 258 S HA -0.076 4.394 4.470 0.000 0.000 0.228 258 S C 2.119 176.727 174.600 0.013 0.000 1.027 258 S CA 1.178 59.424 58.200 0.077 0.000 0.991 258 S CB -0.338 62.897 63.200 0.059 0.000 0.823 258 S HN 0.259 nan 8.310 nan 0.000 0.469 259 A N 1.266 124.093 122.820 0.012 0.000 2.014 259 A HA 0.192 4.512 4.320 0.000 0.000 0.218 259 A C 2.322 179.887 177.584 -0.031 0.000 1.163 259 A CA 1.160 53.193 52.037 -0.007 0.000 0.652 259 A CB -0.860 18.142 19.000 0.003 0.000 0.808 259 A HN 0.434 nan 8.150 nan 0.000 0.449 260 V N -0.042 119.830 119.914 -0.069 0.000 2.343 260 V HA -0.260 3.860 4.120 0.000 0.000 0.247 260 V C 3.051 179.118 176.094 -0.044 0.000 1.051 260 V CA 1.907 64.125 62.300 -0.138 0.000 1.036 260 V CB -1.236 30.325 31.823 -0.437 0.000 0.654 260 V HN 0.597 nan 8.190 nan 0.000 0.451 261 A N 0.095 122.907 122.820 -0.013 0.000 1.877 261 A HA -0.143 4.177 4.320 0.000 0.000 0.216 261 A C 2.444 180.056 177.584 0.046 0.000 1.186 261 A CA 2.235 54.282 52.037 0.016 0.000 0.620 261 A CB -0.867 18.051 19.000 -0.136 0.000 0.822 261 A HN 0.573 nan 8.150 nan 0.000 0.443 262 A N -0.678 122.124 122.820 -0.030 0.000 1.877 262 A HA -0.018 4.302 4.320 0.000 0.000 0.216 262 A C 2.240 179.856 177.584 0.053 0.000 1.186 262 A CA 1.887 53.918 52.037 -0.009 0.000 0.620 262 A CB -0.955 18.034 19.000 -0.018 0.000 0.822 262 A HN 0.417 nan 8.150 nan 0.000 0.443 263 V N -0.227 119.704 119.914 0.029 0.000 2.427 263 V HA -0.196 3.924 4.120 0.000 0.000 0.248 263 V C 3.007 179.116 176.094 0.025 0.000 1.051 263 V CA 1.750 64.060 62.300 0.017 0.000 1.048 263 V CB -1.123 30.694 31.823 -0.009 0.000 0.666 263 V HN 0.608 nan 8.190 nan 0.000 0.456 264 A N -0.776 122.072 122.820 0.047 0.000 2.019 264 A HA -0.226 4.094 4.320 0.000 0.000 0.219 264 A C 1.788 179.355 177.584 -0.029 0.000 1.164 264 A CA 1.681 53.722 52.037 0.006 0.000 0.644 264 A CB -0.686 18.327 19.000 0.022 0.000 0.805 264 A HN 0.699 nan 8.150 nan 0.000 0.449 265 H N -1.542 117.510 119.070 -0.030 0.000 2.538 265 H HA 0.370 4.926 4.556 0.000 0.000 0.286 265 H C 1.487 176.811 175.328 -0.007 0.000 1.035 265 H CA 0.469 56.512 56.048 -0.008 0.000 1.169 265 H CB 0.096 29.871 29.762 0.022 0.000 1.417 265 H HN 0.570 nan 8.280 nan 0.000 0.567 266 G N -0.674 108.159 108.800 0.054 0.000 2.194 266 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 266 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 266 G C 0.637 175.551 174.900 0.024 0.000 0.987 266 G CA -0.015 45.097 45.100 0.020 0.000 0.635 266 G HN 0.676 nan 8.290 nan 0.000 0.520 267 A N -0.021 122.823 122.820 0.040 0.000 2.313 267 A HA 0.656 4.976 4.320 0.000 0.000 0.261 267 A C 0.520 178.111 177.584 0.011 0.000 1.090 267 A CA -0.075 51.978 52.037 0.027 0.000 0.807 267 A CB 0.299 19.319 19.000 0.032 0.000 1.055 267 A HN 0.323 nan 8.150 nan 0.000 0.492 268 N N -0.547 118.158 118.700 0.008 0.000 2.445 268 N HA 0.330 5.070 4.740 0.000 0.000 0.264 268 N C -0.598 174.915 175.510 0.004 0.000 1.227 268 N CA -0.416 52.636 53.050 0.003 0.000 0.963 268 N CB 1.017 39.506 38.487 0.003 0.000 1.188 268 N HN 0.546 nan 8.380 nan 0.000 0.491 269 L N 1.087 122.311 121.223 0.001 0.000 2.319 269 L HA 0.268 4.608 4.340 0.000 0.000 0.280 269 L C 0.410 177.284 176.870 0.007 0.000 1.099 269 L CA -0.016 54.826 54.840 0.003 0.000 0.828 269 L CB 0.179 42.237 42.059 -0.002 0.000 1.150 269 L HN 0.638 nan 8.230 nan 0.000 0.442 270 T N 1.295 115.855 114.554 0.010 0.000 2.929 270 T HA 0.383 4.733 4.350 0.000 0.000 0.284 270 T C 1.341 176.051 174.700 0.017 0.000 1.014 270 T CA -0.558 61.550 62.100 0.013 0.000 1.051 270 T CB 1.364 70.241 68.868 0.014 0.000 1.028 270 T HN 0.341 nan 8.240 nan 0.000 0.485 271 V N 2.226 122.151 119.914 0.018 0.000 2.317 271 V HA -0.104 4.016 4.120 0.000 0.000 0.251 271 V C -0.581 175.528 176.094 0.025 0.000 1.065 271 V CA 1.812 64.125 62.300 0.022 0.000 1.049 271 V CB -1.721 30.114 31.823 0.020 0.000 0.651 271 V HN 0.781 nan 8.190 nan 0.000 0.450 272 P HA -0.087 nan 4.420 nan 0.000 0.223 272 P C 1.409 178.725 177.300 0.027 0.000 1.144 272 P CA 1.641 64.754 63.100 0.023 0.000 0.783 272 P CB -0.252 31.460 31.700 0.020 0.000 0.771 273 G N -1.305 107.511 108.800 0.027 0.000 2.880 273 G HA2 0.061 4.021 3.960 0.000 0.000 0.209 273 G HA3 0.061 4.021 3.960 0.000 0.000 0.209 273 G C 0.486 175.411 174.900 0.042 0.000 1.157 273 G CA -0.155 44.963 45.100 0.030 0.000 0.779 273 G HN 0.223 nan 8.290 nan 0.000 0.539 274 I N 1.114 121.712 120.570 0.046 0.000 2.441 274 I HA 0.102 4.272 4.170 0.000 0.000 0.287 274 I C 1.197 177.360 176.117 0.076 0.000 1.049 274 I CA -0.449 60.892 61.300 0.068 0.000 1.381 274 I CB 1.939 39.977 38.000 0.064 0.000 1.409 274 I HN -0.166 nan 8.210 nan 0.000 0.523 275 V N 5.725 125.704 119.914 0.108 0.000 2.581 275 V HA 0.071 4.191 4.120 0.000 0.000 0.240 275 V C 0.453 176.599 176.094 0.087 0.000 1.054 275 V CA 1.057 63.410 62.300 0.088 0.000 1.076 275 V CB -0.183 31.695 31.823 0.092 0.000 0.748 275 V HN 0.870 nan 8.190 nan 0.000 0.474 276 K N 0.673 121.168 120.400 0.159 0.000 2.579 276 K HA 0.667 4.987 4.320 0.000 0.000 0.284 276 K C -2.047 174.772 176.600 0.364 0.000 0.990 276 K CA -0.816 55.562 56.287 0.153 0.000 0.880 276 K CB 2.501 34.994 32.500 -0.011 0.000 1.488 276 K HN 0.033 nan 8.250 nan 0.000 0.425 277 L N -2.133 119.284 121.223 0.323 0.000 2.671 277 L HA 0.486 4.826 4.340 0.000 0.000 0.259 277 L C -1.117 175.946 176.870 0.322 0.000 1.021 277 L CA -1.055 54.020 54.840 0.393 0.000 0.871 277 L CB 0.229 42.403 42.059 0.192 0.000 1.472 277 L HN 0.796 nan 8.230 nan 0.000 0.410 278 N N -0.180 118.698 118.700 0.297 0.000 2.482 278 N HA 0.647 5.387 4.740 0.000 0.000 0.260 278 N C -0.071 175.507 175.510 0.114 0.000 1.236 278 N CA 0.024 53.197 53.050 0.205 0.000 0.938 278 N CB 1.144 39.725 38.487 0.156 0.000 1.128 278 N HN 0.996 nan 8.380 nan 0.000 0.448 279 A N 0.683 123.555 122.820 0.086 0.000 2.280 279 A HA 0.553 4.873 4.320 0.000 0.000 0.268 279 A C 1.290 178.901 177.584 0.046 0.000 1.111 279 A CA 0.184 52.255 52.037 0.057 0.000 0.814 279 A CB -0.343 18.683 19.000 0.044 0.000 1.093 279 A HN 0.892 nan 8.150 nan 0.000 0.498 280 G N -1.170 107.650 108.800 0.034 0.000 2.155 280 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 280 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 280 G C 0.113 175.028 174.900 0.025 0.000 0.983 280 G CA 0.518 45.634 45.100 0.027 0.000 0.676 280 G HN 0.717 nan 8.290 nan 0.000 0.528 281 I N 0.895 121.482 120.570 0.028 0.000 2.474 281 I HA 0.410 4.580 4.170 0.000 0.000 0.287 281 I C 0.711 176.839 176.117 0.019 0.000 1.048 281 I CA -0.097 61.216 61.300 0.022 0.000 1.383 281 I CB 1.059 39.072 38.000 0.022 0.000 1.412 281 I HN 0.305 nan 8.210 nan 0.000 0.531 282 K N 5.528 125.937 120.400 0.016 0.000 2.469 282 K HA 0.425 4.745 4.320 0.000 0.000 0.254 282 K C -0.880 175.727 176.600 0.013 0.000 0.939 282 K CA -1.182 55.113 56.287 0.015 0.000 0.812 282 K CB 1.902 34.411 32.500 0.015 0.000 1.301 282 K HN 0.323 nan 8.250 nan 0.000 0.433 283 K N 0.567 120.974 120.400 0.012 0.000 2.548 283 K HA -0.129 4.191 4.320 0.000 0.000 0.277 283 K C 0.699 177.305 176.600 0.010 0.000 1.001 283 K CA 2.172 58.465 56.287 0.010 0.000 1.102 283 K CB -0.333 32.173 32.500 0.009 0.000 0.848 283 K HN 0.928 nan 8.250 nan 0.000 0.487 284 G N 3.174 111.979 108.800 0.009 0.000 2.258 284 G HA2 -0.211 3.749 3.960 0.000 0.000 0.233 284 G HA3 -0.211 3.749 3.960 0.000 0.000 0.233 284 G C -0.342 174.564 174.900 0.011 0.000 1.006 284 G CA 0.154 45.260 45.100 0.009 0.000 0.620 284 G HN 0.728 nan 8.290 nan 0.000 0.511 285 D N 0.719 121.126 120.400 0.011 0.000 2.399 285 D HA 0.398 5.038 4.640 0.000 0.000 0.241 285 D C 0.603 176.909 176.300 0.010 0.000 1.133 285 D CA -0.236 53.771 54.000 0.012 0.000 0.890 285 D CB 1.455 42.263 40.800 0.012 0.000 1.201 285 D HN 0.332 nan 8.370 nan 0.000 0.432 286 L N 3.287 124.518 121.223 0.014 0.000 2.361 286 L HA 0.254 4.594 4.340 0.000 0.000 0.278 286 L C -0.473 176.400 176.870 0.004 0.000 1.113 286 L CA -0.180 54.669 54.840 0.014 0.000 0.849 286 L CB 0.595 42.668 42.059 0.023 0.000 1.155 286 L HN 0.201 nan 8.230 nan 0.000 0.452 287 V N 2.586 122.497 119.914 -0.005 0.000 3.001 287 V HA 1.002 5.122 4.120 0.000 0.000 0.314 287 V C -0.237 175.832 176.094 -0.042 0.000 1.099 287 V CA -0.491 61.790 62.300 -0.031 0.000 0.989 287 V CB 1.375 33.174 31.823 -0.040 0.000 1.040 287 V HN 1.061 nan 8.190 nan 0.000 0.434 288 A N 3.596 126.360 122.820 -0.093 0.000 2.303 288 A HA 0.837 5.157 4.320 0.000 0.000 0.320 288 A C -0.415 177.060 177.584 -0.182 0.000 1.192 288 A CA -0.678 51.294 52.037 -0.107 0.000 0.821 288 A CB 0.437 19.358 19.000 -0.132 0.000 1.188 288 A HN 0.874 nan 8.150 nan 0.000 0.492 289 I N 3.898 124.396 120.570 -0.120 0.000 2.342 289 I HA 0.263 4.433 4.170 0.000 0.000 0.291 289 I C -0.272 175.743 176.117 -0.169 0.000 1.010 289 I CA -0.074 61.141 61.300 -0.142 0.000 1.308 289 I CB 1.008 38.970 38.000 -0.063 0.000 1.400 289 I HN 0.526 nan 8.210 nan 0.000 0.488 290 M N 4.726 124.162 119.600 -0.273 0.000 2.602 290 M HA 0.396 4.876 4.480 0.000 0.000 0.312 290 M C 0.156 176.428 176.300 -0.046 0.000 1.181 290 M CA -0.744 54.422 55.300 -0.223 0.000 0.910 290 M CB 1.757 34.038 32.600 -0.531 0.000 1.723 290 M HN 0.578 nan 8.290 nan 0.000 0.459 291 T N -1.587 112.990 114.554 0.037 0.000 2.824 291 T HA 0.532 4.882 4.350 0.000 0.000 0.277 291 T C 1.197 176.046 174.700 0.249 0.000 0.975 291 T CA -0.779 61.352 62.100 0.052 0.000 0.966 291 T CB 0.746 69.609 68.868 -0.008 0.000 1.054 291 T HN 0.596 nan 8.240 nan 0.000 0.533 292 L N -0.025 121.326 121.223 0.213 0.000 2.549 292 L HA 0.060 4.400 4.340 0.000 0.000 0.229 292 L C 2.166 179.149 176.870 0.188 0.000 1.158 292 L CA 1.023 55.989 54.840 0.210 0.000 0.842 292 L CB -0.444 41.694 42.059 0.132 0.000 0.952 292 L HN 0.707 nan 8.230 nan 0.000 0.452 293 K N -0.593 119.938 120.400 0.219 0.000 2.397 293 K HA 0.067 4.387 4.320 0.000 0.000 0.202 293 K C -0.362 176.361 176.600 0.204 0.000 1.022 293 K CA -0.132 56.266 56.287 0.186 0.000 1.141 293 K CB 0.435 33.054 32.500 0.198 0.000 0.857 293 K HN 0.054 nan 8.250 nan 0.000 0.514 294 D N 1.607 122.173 120.400 0.276 0.000 2.907 294 D HA -0.149 4.491 4.640 0.000 0.000 0.226 294 D C -0.721 175.689 176.300 0.183 0.000 1.141 294 D CA 1.133 55.307 54.000 0.290 0.000 0.779 294 D CB -1.167 39.794 40.800 0.268 0.000 1.095 294 D HN 0.444 nan 8.370 nan 0.000 0.430 295 E N -0.111 120.197 120.200 0.180 0.000 2.277 295 E HA 0.423 4.773 4.350 0.000 0.000 0.274 295 E C 0.280 176.940 176.600 0.099 0.000 1.022 295 E CA -0.971 55.534 56.400 0.176 0.000 0.853 295 E CB 1.399 31.269 29.700 0.283 0.000 1.086 295 E HN 0.047 nan 8.360 nan 0.000 0.397 296 L N 3.814 125.078 121.223 0.069 0.000 2.361 296 L HA 0.050 4.390 4.340 0.000 0.000 0.278 296 L C 0.136 177.051 176.870 0.075 0.000 1.113 296 L CA 0.408 55.255 54.840 0.012 0.000 0.849 296 L CB 0.945 42.961 42.059 -0.073 0.000 1.155 296 L HN 0.532 nan 8.230 nan 0.000 0.452 297 V N 4.731 124.678 119.914 0.055 0.000 2.436 297 V HA 0.511 4.631 4.120 0.000 0.000 0.240 297 V C 0.850 177.037 176.094 0.155 0.000 1.040 297 V CA 0.960 63.299 62.300 0.066 0.000 1.052 297 V CB -0.495 31.320 31.823 -0.014 0.000 0.707 297 V HN 0.955 nan 8.190 nan 0.000 0.469 298 A N -0.930 121.986 122.820 0.160 0.000 2.586 298 A HA 0.694 5.014 4.320 0.000 0.000 0.291 298 A C -1.649 176.040 177.584 0.176 0.000 1.062 298 A CA -0.487 51.671 52.037 0.202 0.000 0.666 298 A CB 0.997 20.020 19.000 0.038 0.000 1.281 298 A HN 0.128 nan 8.150 nan 0.000 0.421 299 L N 0.641 121.988 121.223 0.207 0.000 2.331 299 L HA 0.812 5.152 4.340 0.000 0.000 0.275 299 L C 0.697 177.600 176.870 0.055 0.000 1.022 299 L CA -0.231 54.694 54.840 0.140 0.000 0.812 299 L CB 2.052 44.242 42.059 0.218 0.000 1.257 299 L HN 1.108 nan 8.230 nan 0.000 0.435 300 G N 1.386 110.203 108.800 0.028 0.000 2.600 300 G HA2 0.322 4.282 3.960 0.000 0.000 0.293 300 G HA3 0.322 4.282 3.960 0.000 0.000 0.293 300 G C -2.074 172.830 174.900 0.007 0.000 1.408 300 G CA -0.595 44.511 45.100 0.010 0.000 0.782 300 G HN 0.393 nan 8.290 nan 0.000 0.482 301 K N 0.365 120.767 120.400 0.003 0.000 2.265 301 K HA 0.646 4.966 4.320 0.000 0.000 0.267 301 K C 0.324 176.925 176.600 0.002 0.000 0.994 301 K CA -0.467 55.823 56.287 0.004 0.000 0.860 301 K CB 1.301 33.803 32.500 0.004 0.000 1.099 301 K HN 0.738 nan 8.250 nan 0.000 0.448 302 A N 4.827 127.649 122.820 0.003 0.000 2.511 302 A HA 0.095 4.415 4.320 0.000 0.000 0.242 302 A C 0.775 178.362 177.584 0.005 0.000 1.069 302 A CA -0.053 51.986 52.037 0.003 0.000 0.763 302 A CB 0.235 19.238 19.000 0.005 0.000 1.001 302 A HN 0.854 nan 8.150 nan 0.000 0.498 303 M N 1.384 120.988 119.600 0.006 0.000 2.465 303 M HA 0.196 4.676 4.480 0.000 0.000 0.249 303 M C 0.358 176.663 176.300 0.009 0.000 1.130 303 M CA 0.972 56.276 55.300 0.007 0.000 1.067 303 M CB -1.017 31.587 32.600 0.006 0.000 1.394 303 M HN 0.880 nan 8.290 nan 0.000 0.483 304 M N -1.844 117.762 119.600 0.010 0.000 2.755 304 M HA 0.560 5.040 4.480 0.000 0.000 0.273 304 M C -0.155 176.153 176.300 0.014 0.000 1.278 304 M CA -0.903 54.404 55.300 0.012 0.000 0.819 304 M CB 1.764 34.372 32.600 0.013 0.000 1.694 304 M HN -0.080 nan 8.290 nan 0.000 0.460 305 S N -0.648 115.061 115.700 0.015 0.000 2.669 305 S HA 0.368 4.838 4.470 0.000 0.000 0.270 305 S C 0.622 175.235 174.600 0.022 0.000 1.225 305 S CA -0.003 58.208 58.200 0.018 0.000 0.991 305 S CB 1.242 64.452 63.200 0.017 0.000 0.987 305 S HN 0.705 nan 8.310 nan 0.000 0.552 306 T N 1.098 115.668 114.554 0.026 0.000 2.665 306 T HA -0.177 4.173 4.350 0.000 0.000 0.268 306 T C 1.885 176.604 174.700 0.031 0.000 1.035 306 T CA 2.156 64.276 62.100 0.034 0.000 1.151 306 T CB -0.568 68.323 68.868 0.040 0.000 0.862 306 T HN 0.706 nan 8.240 nan 0.000 0.438 307 Q N 1.114 120.929 119.800 0.025 0.000 2.061 307 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 307 Q C 2.090 178.102 176.000 0.020 0.000 0.984 307 Q CA 1.820 57.636 55.803 0.022 0.000 0.846 307 Q CB -0.319 28.430 28.738 0.018 0.000 0.902 307 Q HN 0.604 nan 8.270 nan 0.000 0.421 308 E N -0.859 119.352 120.200 0.019 0.000 2.077 308 E HA -0.158 4.192 4.350 0.000 0.000 0.193 308 E C 1.963 178.575 176.600 0.020 0.000 0.989 308 E CA 1.384 57.795 56.400 0.018 0.000 0.800 308 E CB -0.106 29.603 29.700 0.016 0.000 0.746 308 E HN 0.419 nan 8.360 nan 0.000 0.452 309 M N -0.041 119.573 119.600 0.024 0.000 2.213 309 M HA -0.140 4.340 4.480 0.000 0.000 0.263 309 M C 2.032 178.349 176.300 0.029 0.000 1.062 309 M CA 1.219 56.535 55.300 0.027 0.000 1.105 309 M CB -0.094 32.525 32.600 0.032 0.000 1.385 309 M HN 0.157 nan 8.290 nan 0.000 0.417 310 I N -0.508 120.079 120.570 0.029 0.000 2.400 310 I HA -0.189 3.981 4.170 0.000 0.000 0.248 310 I C 2.080 178.210 176.117 0.021 0.000 1.109 310 I CA 1.059 62.376 61.300 0.028 0.000 1.425 310 I CB -0.315 37.702 38.000 0.027 0.000 1.094 310 I HN 0.279 nan 8.210 nan 0.000 0.425 311 E N 0.935 121.146 120.200 0.019 0.000 2.016 311 E HA -0.064 4.286 4.350 0.000 0.000 0.190 311 E C 0.979 177.588 176.600 0.015 0.000 0.985 311 E CA 0.563 56.972 56.400 0.016 0.000 0.802 311 E CB -0.056 29.652 29.700 0.014 0.000 0.762 311 E HN 0.376 nan 8.360 nan 0.000 0.448 312 R N 0.649 121.158 120.500 0.015 0.000 2.863 312 R HA 0.042 4.382 4.340 0.000 0.000 0.273 312 R C 1.116 177.425 176.300 0.016 0.000 1.057 312 R CA 0.722 56.831 56.100 0.015 0.000 1.191 312 R CB 0.337 30.646 30.300 0.014 0.000 1.104 312 R HN 0.192 nan 8.270 nan 0.000 0.519 313 S N -1.411 114.298 115.700 0.015 0.000 2.787 313 S HA 0.130 4.600 4.470 0.000 0.000 0.255 313 S C -0.188 174.421 174.600 0.015 0.000 1.051 313 S CA -0.584 57.625 58.200 0.015 0.000 1.124 313 S CB 0.254 63.463 63.200 0.014 0.000 1.104 313 S HN 0.629 nan 8.310 nan 0.000 0.623 314 K N -0.368 120.040 120.400 0.015 0.000 2.533 314 K HA 0.754 5.074 4.320 0.000 0.000 0.284 314 K C -0.083 176.525 176.600 0.013 0.000 1.025 314 K CA -0.677 55.618 56.287 0.014 0.000 0.900 314 K CB 1.009 33.517 32.500 0.013 0.000 1.519 314 K HN 0.709 nan 8.250 nan 0.000 0.432 315 G N 0.316 109.124 108.800 0.013 0.000 2.612 315 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 315 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 315 G C -0.941 173.966 174.900 0.012 0.000 1.274 315 G CA -0.755 44.352 45.100 0.012 0.000 0.849 315 G HN 0.587 nan 8.290 nan 0.000 0.595 316 I N 1.668 122.245 120.570 0.010 0.000 2.396 316 I HA 0.397 4.567 4.170 0.000 0.000 0.289 316 I C 1.581 177.703 176.117 0.009 0.000 1.056 316 I CA 0.313 61.618 61.300 0.009 0.000 1.365 316 I CB 1.252 39.257 38.000 0.007 0.000 1.407 316 I HN 0.866 nan 8.210 nan 0.000 0.509 317 A N 6.528 129.354 122.820 0.010 0.000 1.943 317 A HA 0.261 4.581 4.320 0.000 0.000 0.213 317 A C 0.705 178.292 177.584 0.006 0.000 1.181 317 A CA 0.649 52.692 52.037 0.010 0.000 0.653 317 A CB 0.370 19.378 19.000 0.013 0.000 0.833 317 A HN 0.458 nan 8.150 nan 0.000 0.451 318 V N 0.774 120.690 119.914 0.003 0.000 2.733 318 V HA 0.293 4.414 4.120 0.000 0.000 0.306 318 V C -1.704 174.389 176.094 -0.001 0.000 1.084 318 V CA -1.013 61.286 62.300 -0.001 0.000 0.905 318 V CB 1.985 33.804 31.823 -0.006 0.000 1.010 318 V HN 0.245 nan 8.190 nan 0.000 0.424 319 D N 2.994 123.393 120.400 -0.002 0.000 2.411 319 D HA 0.279 4.919 4.640 0.000 0.000 0.225 319 D C -0.090 176.206 176.300 -0.007 0.000 1.156 319 D CA 0.101 54.099 54.000 -0.004 0.000 0.874 319 D CB 1.769 42.567 40.800 -0.003 0.000 1.034 319 D HN 0.279 nan 8.370 nan 0.000 0.502 320 V N 3.781 123.689 119.914 -0.012 0.000 2.540 320 V HA -0.047 4.073 4.120 0.000 0.000 0.297 320 V C 1.517 177.594 176.094 -0.029 0.000 1.024 320 V CA 0.593 62.881 62.300 -0.019 0.000 1.105 320 V CB 0.783 32.591 31.823 -0.025 0.000 0.938 320 V HN 0.483 nan 8.190 nan 0.000 0.482 321 E N 2.972 123.153 120.200 -0.031 0.000 2.340 321 E HA 0.136 4.486 4.350 0.000 0.000 0.198 321 E C 0.397 176.948 176.600 -0.081 0.000 0.961 321 E CA 0.055 56.431 56.400 -0.040 0.000 0.905 321 E CB 0.617 30.306 29.700 -0.018 0.000 0.884 321 E HN 0.478 nan 8.360 nan 0.000 0.491 322 K N 0.829 121.159 120.400 -0.117 0.000 2.565 322 K HA 0.252 4.572 4.320 0.000 0.000 0.251 322 K C -1.753 174.612 176.600 -0.391 0.000 0.956 322 K CA -0.421 55.701 56.287 -0.275 0.000 0.809 322 K CB 1.894 34.203 32.500 -0.319 0.000 1.267 322 K HN -0.177 nan 8.250 nan 0.000 0.438 323 V N 6.254 125.909 119.914 -0.431 0.000 2.427 323 V HA 0.445 4.565 4.120 0.000 0.000 0.286 323 V C 0.056 175.829 176.094 -0.536 0.000 1.034 323 V CA -0.277 61.819 62.300 -0.341 0.000 0.893 323 V CB 1.077 32.788 31.823 -0.187 0.000 0.982 323 V HN 0.801 nan 8.190 nan 0.000 0.452 324 F N 1.892 121.826 119.950 -0.027 0.000 2.553 324 F HA 0.330 4.857 4.527 0.000 0.000 0.282 324 F C 1.069 176.837 175.800 -0.054 0.000 1.089 324 F CA -0.351 57.657 58.000 0.013 0.000 1.411 324 F CB 0.072 39.104 39.000 0.054 0.000 1.125 324 F HN 0.421 nan 8.300 nan 0.000 0.610 325 M N 4.641 124.251 119.600 0.017 0.000 2.303 325 M HA 0.170 4.650 4.480 0.000 0.000 0.350 325 M C -2.433 173.681 176.300 -0.309 0.000 1.518 325 M CA -2.354 52.818 55.300 -0.214 0.000 1.070 325 M CB -0.151 32.405 32.600 -0.074 0.000 1.910 325 M HN -0.205 nan 8.290 nan 0.000 0.458 326 P HA 0.101 nan 4.420 nan 0.000 0.272 326 P C -0.468 176.648 177.300 -0.306 0.000 1.223 326 P CA -0.005 62.838 63.100 -0.429 0.000 0.784 326 P CB 0.554 31.917 31.700 -0.562 0.000 0.923 327 R N 0.758 121.119 120.500 -0.231 0.000 2.193 327 R HA -0.156 4.184 4.340 0.000 0.000 0.229 327 R C 1.562 177.827 176.300 -0.058 0.000 1.110 327 R CA 1.708 57.675 56.100 -0.221 0.000 0.988 327 R CB -0.451 29.604 30.300 -0.408 0.000 0.871 327 R HN 0.580 nan 8.270 nan 0.000 0.458 328 D N -0.877 119.503 120.400 -0.033 0.000 2.323 328 D HA -0.103 4.537 4.640 0.000 0.000 0.209 328 D C 1.096 177.491 176.300 0.158 0.000 0.973 328 D CA 0.436 54.474 54.000 0.065 0.000 0.874 328 D CB 0.189 41.064 40.800 0.125 0.000 0.930 328 D HN 0.131 nan 8.370 nan 0.000 0.521 329 W N -0.016 121.245 121.300 -0.064 0.000 2.381 329 W HA 0.056 4.716 4.660 0.000 0.000 0.301 329 W C 0.300 176.534 176.519 -0.476 0.000 1.205 329 W CA 0.509 57.761 57.345 -0.155 0.000 1.285 329 W CB -0.792 28.701 29.460 0.054 0.000 1.133 329 W HN 0.030 nan 8.180 nan 0.000 0.521 330 Y N 1.074 121.303 120.300 -0.118 0.000 2.837 330 Y HA 0.296 4.846 4.550 0.000 0.000 0.356 330 Y C -1.878 173.697 175.900 -0.542 0.000 1.035 330 Y CA -2.626 55.186 58.100 -0.480 0.000 1.165 330 Y CB 0.101 38.487 38.460 -0.122 0.000 1.147 330 Y HN -0.325 nan 8.280 nan 0.000 0.628 331 P HA 0.002 nan 4.420 nan 0.000 0.269 331 P C -0.622 176.414 177.300 -0.440 0.000 1.209 331 P CA -0.168 62.706 63.100 -0.377 0.000 0.776 331 P CB 1.289 32.783 31.700 -0.344 0.000 0.876 332 K N 2.787 122.950 120.400 -0.394 0.000 2.297 332 K HA 0.363 4.684 4.320 0.000 0.000 0.286 332 K C -0.225 175.911 176.600 -0.773 0.000 1.053 332 K CA -0.404 55.459 56.287 -0.707 0.000 0.940 332 K CB 0.333 32.206 32.500 -1.044 0.000 1.019 332 K HN 0.472 nan 8.250 nan 0.000 0.475 333 L N 4.501 125.314 121.223 -0.683 0.000 2.319 333 L HA 0.451 4.791 4.340 0.000 0.000 0.281 333 L C -0.785 175.827 176.870 -0.431 0.000 1.005 333 L CA -0.997 53.576 54.840 -0.445 0.000 0.828 333 L CB 0.550 42.532 42.059 -0.128 0.000 1.227 333 L HN 0.556 nan 8.230 nan 0.000 0.415 334 W N 0.000 121.307 121.300 0.011 0.000 2.388 334 W HA 0.000 4.660 4.660 0.000 0.000 0.303 334 W CA 0.000 57.352 57.345 0.011 0.000 1.226 334 W CB 0.000 29.461 29.460 0.002 0.000 1.126 334 W HN 0.000 nan 8.180 nan 0.000 0.535