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 1pvo_1_B DATA FIRST_RESID 51 DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 51 G C 0.000 174.871 174.900 -0.048 0.000 0.946 51 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 52 D N -1.444 118.933 120.400 -0.039 0.000 4.224 52 D HA 0.562 5.205 4.640 0.004 0.000 0.305 52 D C 0.597 176.886 176.300 -0.019 0.000 1.612 52 D CA 0.280 54.253 54.000 -0.045 0.000 0.977 52 D CB 1.007 41.774 40.800 -0.056 0.000 1.419 52 D HN 2.164 nan 8.370 nan 0.000 0.661 53 G N -0.898 107.897 108.800 -0.009 0.000 2.525 53 G HA2 0.172 4.134 3.960 0.004 0.000 0.685 53 G HA3 0.172 4.134 3.960 0.004 0.000 0.685 53 G C -1.330 173.590 174.900 0.033 0.000 1.290 53 G CA -0.370 44.756 45.100 0.044 0.000 0.915 53 G HN 0.678 nan 8.290 nan 0.000 0.548 54 V N 0.527 120.493 119.914 0.088 0.000 2.459 54 V HA 0.630 4.752 4.120 0.004 0.000 0.295 54 V C 0.532 176.612 176.094 -0.024 0.000 1.029 54 V CA -0.691 61.609 62.300 0.001 0.000 0.874 54 V CB 1.459 33.247 31.823 -0.059 0.000 0.985 54 V HN 1.132 nan 8.190 nan 0.000 0.438 55 L N 4.310 125.507 121.223 -0.044 0.000 2.361 55 L HA 0.387 4.730 4.340 0.004 0.000 0.278 55 L C 0.188 177.034 176.870 -0.040 0.000 1.113 55 L CA 0.874 55.698 54.840 -0.027 0.000 0.849 55 L CB 0.336 42.374 42.059 -0.036 0.000 1.155 55 L HN 0.705 nan 8.230 nan 0.000 0.452 56 E N 5.275 125.473 120.200 -0.003 0.000 2.191 56 E HA 0.401 4.753 4.350 0.004 0.000 0.278 56 E C -1.142 175.425 176.600 -0.056 0.000 0.972 56 E CA -0.598 55.795 56.400 -0.010 0.000 0.804 56 E CB 1.546 31.280 29.700 0.057 0.000 1.110 56 E HN 0.622 nan 8.360 nan 0.000 0.394 57 I N 4.349 124.869 120.570 -0.083 0.000 2.389 57 I HA 0.179 4.351 4.170 0.004 0.000 0.288 57 I C -0.442 175.578 176.117 -0.162 0.000 0.999 57 I CA -0.727 60.479 61.300 -0.157 0.000 1.129 57 I CB 1.283 39.214 38.000 -0.116 0.000 1.288 57 I HN 0.253 nan 8.210 nan 0.000 0.444 58 L N 5.231 126.282 121.223 -0.286 0.000 2.387 58 L HA 0.326 4.668 4.340 0.004 0.000 0.266 58 L C 1.254 177.999 176.870 -0.208 0.000 1.059 58 L CA 0.173 54.880 54.840 -0.223 0.000 0.801 58 L CB 1.079 42.995 42.059 -0.237 0.000 1.223 58 L HN 0.592 nan 8.230 nan 0.000 0.456 59 Q N 0.682 120.418 119.800 -0.107 0.000 2.231 59 Q HA -0.287 4.056 4.340 0.004 0.000 0.217 59 Q C 1.186 177.148 176.000 -0.064 0.000 1.013 59 Q CA 2.608 58.374 55.803 -0.061 0.000 0.917 59 Q CB -0.274 28.453 28.738 -0.017 0.000 0.968 59 Q HN 0.768 nan 8.270 nan 0.000 0.414 60 D N -2.259 118.084 120.400 -0.095 0.000 2.221 60 D HA -0.113 4.530 4.640 0.004 0.000 0.204 60 D C 1.390 177.693 176.300 0.004 0.000 0.982 60 D CA 1.478 55.480 54.000 0.003 0.000 0.857 60 D CB 0.021 40.914 40.800 0.155 0.000 0.934 60 D HN 0.561 nan 8.370 nan 0.000 0.475 61 G N 0.890 109.620 108.800 -0.117 0.000 2.349 61 G HA2 -0.255 3.708 3.960 0.004 0.000 0.213 61 G HA3 -0.255 3.708 3.960 0.004 0.000 0.213 61 G C 0.405 175.246 174.900 -0.097 0.000 1.044 61 G CA 0.079 45.136 45.100 -0.073 0.000 0.633 61 G HN 0.378 nan 8.290 nan 0.000 0.506 62 F N 1.863 121.741 119.950 -0.119 0.000 2.444 62 F HA 0.707 5.237 4.527 0.004 0.000 0.331 62 F C 0.587 176.187 175.800 -0.333 0.000 1.167 62 F CA -0.613 57.242 58.000 -0.241 0.000 1.262 62 F CB 0.865 39.729 39.000 -0.227 0.000 1.196 62 F HN 0.532 nan 8.300 nan 0.000 0.583 63 G N 1.292 109.900 108.800 -0.321 0.000 2.574 63 G HA2 0.620 4.582 3.960 0.004 0.000 0.299 63 G HA3 0.620 4.582 3.960 0.004 0.000 0.299 63 G C -2.063 172.620 174.900 -0.362 0.000 1.298 63 G CA -0.897 43.968 45.100 -0.390 0.000 0.952 63 G HN 0.568 nan 8.290 nan 0.000 0.477 64 F N -0.657 119.315 119.950 0.037 0.000 2.497 64 F HA 0.636 5.165 4.527 0.004 0.000 0.331 64 F C 0.409 176.219 175.800 0.016 0.000 1.060 64 F CA -0.919 57.127 58.000 0.078 0.000 0.989 64 F CB 1.858 40.904 39.000 0.077 0.000 1.245 64 F HN 0.057 nan 8.300 nan 0.000 0.486 65 L N 2.920 124.288 121.223 0.242 0.000 2.296 65 L HA 0.551 4.894 4.340 0.004 0.000 0.286 65 L C -0.249 176.693 176.870 0.119 0.000 1.023 65 L CA -0.659 54.259 54.840 0.130 0.000 0.812 65 L CB 1.204 43.313 42.059 0.084 0.000 1.223 65 L HN 0.550 nan 8.230 nan 0.000 0.421 66 R N 1.606 122.184 120.500 0.131 0.000 2.828 66 R HA 0.611 4.953 4.340 0.004 0.000 0.264 66 R C -0.659 175.779 176.300 0.230 0.000 1.022 66 R CA -0.780 55.418 56.100 0.164 0.000 1.021 66 R CB 2.032 32.464 30.300 0.219 0.000 1.163 66 R HN 0.632 nan 8.270 nan 0.000 0.494 67 S N -0.547 115.229 115.700 0.127 0.000 2.454 67 S HA 0.405 4.878 4.470 0.004 0.000 0.306 67 S C 0.752 175.204 174.600 -0.247 0.000 1.100 67 S CA -0.565 57.637 58.200 0.003 0.000 1.087 67 S CB 1.979 65.159 63.200 -0.033 0.000 1.019 67 S HN 0.728 nan 8.310 nan 0.000 0.480 68 A N 2.599 125.230 122.820 -0.315 0.000 1.940 68 A HA -0.140 4.183 4.320 0.004 0.000 0.219 68 A C 1.622 178.982 177.584 -0.374 0.000 1.176 68 A CA 1.924 53.606 52.037 -0.590 0.000 0.631 68 A CB -1.324 17.532 19.000 -0.240 0.000 0.814 68 A HN 1.022 nan 8.150 nan 0.000 0.446 69 D N -0.554 119.725 120.400 -0.203 0.000 2.351 69 D HA -0.061 4.581 4.640 0.004 0.000 0.216 69 D C 1.096 177.311 176.300 -0.141 0.000 0.968 69 D CA 1.259 55.177 54.000 -0.137 0.000 0.899 69 D CB -0.195 40.554 40.800 -0.085 0.000 0.907 69 D HN 0.337 nan 8.370 nan 0.000 0.514 70 S N -0.979 114.611 115.700 -0.183 0.000 2.663 70 S HA 0.206 4.678 4.470 0.004 0.000 0.243 70 S C 0.303 174.793 174.600 -0.184 0.000 1.009 70 S CA -0.423 57.689 58.200 -0.147 0.000 0.988 70 S CB 0.549 63.686 63.200 -0.106 0.000 0.896 70 S HN 0.143 nan 8.310 nan 0.000 0.502 71 S N 1.597 117.115 115.700 -0.304 0.000 3.549 71 S HA -0.240 4.232 4.470 0.004 0.000 0.366 71 S C -0.122 174.352 174.600 -0.211 0.000 1.012 71 S CA 0.647 58.645 58.200 -0.336 0.000 1.141 71 S CB -1.650 61.477 63.200 -0.123 0.000 0.910 71 S HN 0.701 nan 8.310 nan 0.000 0.471 72 Y N -4.381 115.909 120.300 -0.016 0.000 4.324 72 Y HA -0.257 4.295 4.550 0.004 0.000 0.224 72 Y C 0.515 176.392 175.900 -0.038 0.000 1.113 72 Y CA 0.480 58.568 58.100 -0.020 0.000 1.887 72 Y CB -2.121 36.339 38.460 -0.001 0.000 1.602 72 Y HN 0.547 nan 8.280 nan 0.000 0.654 73 L N 1.356 122.590 121.223 0.017 0.000 2.562 73 L HA 0.539 4.882 4.340 0.004 0.000 0.271 73 L C 0.908 177.755 176.870 -0.039 0.000 1.167 73 L CA -0.140 54.689 54.840 -0.018 0.000 0.917 73 L CB 0.125 42.154 42.059 -0.050 0.000 1.187 73 L HN 0.271 nan 8.230 nan 0.000 0.482 74 A N 4.085 126.874 122.820 -0.051 0.000 2.561 74 A HA 0.536 4.858 4.320 0.004 0.000 0.234 74 A C 0.667 178.168 177.584 -0.138 0.000 1.055 74 A CA 0.643 52.606 52.037 -0.122 0.000 0.756 74 A CB -0.441 18.480 19.000 -0.131 0.000 0.986 74 A HN 1.242 nan 8.150 nan 0.000 0.505 75 G N 1.005 109.676 108.800 -0.215 0.000 2.495 75 G HA2 0.525 4.487 3.960 0.004 0.000 0.294 75 G HA3 0.525 4.487 3.960 0.004 0.000 0.294 75 G C -2.387 172.368 174.900 -0.241 0.000 1.397 75 G CA -0.072 44.931 45.100 -0.162 0.000 0.790 75 G HN 0.382 nan 8.290 nan 0.000 0.486 76 P HA -0.188 nan 4.420 nan 0.000 0.207 76 P C 1.477 178.728 177.300 -0.083 0.000 1.115 76 P CA 1.957 65.077 63.100 0.034 0.000 0.956 76 P CB -0.146 31.606 31.700 0.086 0.000 0.774 77 D N -0.449 119.951 120.400 -0.001 0.000 2.397 77 D HA -0.156 4.487 4.640 0.004 0.000 0.219 77 D C -0.188 176.126 176.300 0.023 0.000 0.975 77 D CA 0.756 54.800 54.000 0.073 0.000 0.940 77 D CB -0.690 40.144 40.800 0.056 0.000 0.884 77 D HN 0.162 nan 8.370 nan 0.000 0.505 78 D N 0.510 120.817 120.400 -0.155 0.000 2.400 78 D HA 0.157 4.799 4.640 0.004 0.000 0.238 78 D C 0.311 176.633 176.300 0.036 0.000 1.157 78 D CA 0.027 53.950 54.000 -0.129 0.000 0.889 78 D CB 0.975 41.588 40.800 -0.312 0.000 1.199 78 D HN 0.201 nan 8.370 nan 0.000 0.436 79 I N 1.886 122.547 120.570 0.153 0.000 2.336 79 I HA 0.067 4.240 4.170 0.004 0.000 0.292 79 I C -0.195 176.129 176.117 0.345 0.000 0.991 79 I CA -0.824 60.624 61.300 0.247 0.000 1.227 79 I CB 0.815 38.906 38.000 0.152 0.000 1.366 79 I HN 0.221 nan 8.210 nan 0.000 0.466 80 Y N 7.211 127.688 120.300 0.295 0.000 2.402 80 Y HA 0.409 4.961 4.550 0.004 0.000 0.333 80 Y C -0.417 175.583 175.900 0.167 0.000 1.076 80 Y CA -0.309 57.960 58.100 0.282 0.000 1.299 80 Y CB 0.734 39.368 38.460 0.290 0.000 1.197 80 Y HN 0.256 nan 8.280 nan 0.000 0.517 81 V N 6.947 126.601 119.914 -0.432 0.000 2.350 81 V HA 0.266 4.388 4.120 0.004 0.000 0.285 81 V C -0.087 175.621 176.094 -0.642 0.000 1.014 81 V CA -0.840 61.243 62.300 -0.362 0.000 0.831 81 V CB 0.700 32.431 31.823 -0.154 0.000 1.000 81 V HN 0.901 nan 8.190 nan 0.000 0.433 82 S N 5.402 120.831 115.700 -0.451 0.000 2.589 82 S HA 0.267 4.740 4.470 0.004 0.000 0.265 82 S C -1.715 172.842 174.600 -0.072 0.000 1.342 82 S CA -0.781 57.289 58.200 -0.217 0.000 1.005 82 S CB 0.725 63.957 63.200 0.053 0.000 0.909 82 S HN 0.558 nan 8.310 nan 0.000 0.555 83 P HA 0.080 nan 4.420 nan 0.000 0.237 83 P C 1.007 178.313 177.300 0.011 0.000 1.178 83 P CA 0.642 63.759 63.100 0.029 0.000 0.766 83 P CB -0.033 31.712 31.700 0.074 0.000 0.876 84 S N -1.879 113.827 115.700 0.010 0.000 2.556 84 S HA 0.100 4.573 4.470 0.004 0.000 0.216 84 S C 1.632 176.221 174.600 -0.018 0.000 0.970 84 S CA 0.005 58.202 58.200 -0.004 0.000 0.912 84 S CB -0.415 62.788 63.200 0.005 0.000 0.790 84 S HN 0.044 nan 8.310 nan 0.000 0.504 85 Q N 0.160 119.961 119.800 0.002 0.000 2.304 85 Q HA 0.253 4.595 4.340 0.004 0.000 0.204 85 Q C 1.803 177.841 176.000 0.062 0.000 0.936 85 Q CA 0.718 56.542 55.803 0.036 0.000 0.878 85 Q CB -0.133 28.655 28.738 0.084 0.000 0.983 85 Q HN 0.535 nan 8.270 nan 0.000 0.516 86 I N 0.851 121.447 120.570 0.043 0.000 2.208 86 I HA -0.309 3.864 4.170 0.004 0.000 0.245 86 I C 2.425 178.558 176.117 0.027 0.000 1.097 86 I CA 1.351 62.682 61.300 0.052 0.000 1.363 86 I CB -0.141 37.862 38.000 0.004 0.000 1.051 86 I HN 0.080 nan 8.210 nan 0.000 0.413 87 R N -0.030 120.460 120.500 -0.016 0.000 2.120 87 R HA -0.214 4.128 4.340 0.004 0.000 0.234 87 R C 2.386 178.627 176.300 -0.099 0.000 1.123 87 R CA 1.317 57.392 56.100 -0.042 0.000 0.975 87 R CB -0.231 30.044 30.300 -0.042 0.000 0.866 87 R HN 0.209 nan 8.270 nan 0.000 0.446 88 R N 0.097 120.482 120.500 -0.192 0.000 2.073 88 R HA -0.111 4.231 4.340 0.004 0.000 0.234 88 R C 0.827 176.806 176.300 -0.534 0.000 1.134 88 R CA 1.710 57.537 56.100 -0.454 0.000 0.952 88 R CB -0.153 29.702 30.300 -0.741 0.000 0.850 88 R HN 0.127 nan 8.270 nan 0.000 0.433 89 F N 0.582 120.530 119.950 -0.003 0.000 2.647 89 F HA 0.368 4.898 4.527 0.004 0.000 0.300 89 F C 0.095 175.896 175.800 0.001 0.000 1.106 89 F CA -0.603 57.398 58.000 0.000 0.000 1.313 89 F CB -0.163 38.837 39.000 0.000 0.000 1.007 89 F HN 0.009 nan 8.300 nan 0.000 0.536 90 N N 2.141 120.897 118.700 0.094 0.000 2.699 90 N HA -0.206 4.536 4.740 0.004 0.000 0.256 90 N C -0.448 175.112 175.510 0.082 0.000 0.993 90 N CA 0.426 53.514 53.050 0.064 0.000 0.759 90 N CB -0.856 37.657 38.487 0.043 0.000 0.906 90 N HN 0.339 nan 8.380 nan 0.000 0.541 91 L N 0.501 121.782 121.223 0.097 0.000 2.417 91 L HA 0.297 4.639 4.340 0.004 0.000 0.268 91 L C 1.056 177.949 176.870 0.038 0.000 1.158 91 L CA 0.148 55.032 54.840 0.073 0.000 0.819 91 L CB 0.578 42.679 42.059 0.071 0.000 1.112 91 L HN 0.020 nan 8.230 nan 0.000 0.458 92 R N -0.119 120.401 120.500 0.034 0.000 2.807 92 R HA 0.377 4.719 4.340 0.004 0.000 0.276 92 R C -0.512 175.793 176.300 0.009 0.000 0.979 92 R CA -0.838 55.278 56.100 0.025 0.000 0.928 92 R CB 1.872 32.204 30.300 0.052 0.000 1.191 92 R HN 0.691 nan 8.270 nan 0.000 0.471 93 T N -0.507 114.045 114.554 -0.003 0.000 2.923 93 T HA 0.176 4.529 4.350 0.004 0.000 0.304 93 T C 1.088 175.774 174.700 -0.022 0.000 1.044 93 T CA 1.209 63.297 62.100 -0.021 0.000 1.141 93 T CB 0.309 69.164 68.868 -0.022 0.000 1.023 93 T HN 0.873 nan 8.240 nan 0.000 0.533 94 G N 2.905 111.670 108.800 -0.059 0.000 2.148 94 G HA2 -0.153 3.810 3.960 0.004 0.000 0.203 94 G HA3 -0.153 3.810 3.960 0.004 0.000 0.203 94 G C -0.319 174.544 174.900 -0.061 0.000 0.993 94 G CA -0.042 45.013 45.100 -0.075 0.000 0.661 94 G HN 0.868 nan 8.290 nan 0.000 0.518 95 D N 1.446 121.811 120.400 -0.057 0.000 2.249 95 D HA 0.478 5.121 4.640 0.004 0.000 0.246 95 D C 0.447 176.686 176.300 -0.101 0.000 1.114 95 D CA 0.306 54.266 54.000 -0.067 0.000 0.854 95 D CB 1.183 41.955 40.800 -0.046 0.000 1.132 95 D HN 0.051 nan 8.370 nan 0.000 0.461 96 T N 3.337 117.798 114.554 -0.156 0.000 2.752 96 T HA 0.321 4.674 4.350 0.004 0.000 0.295 96 T C 0.630 175.176 174.700 -0.256 0.000 0.923 96 T CA -0.049 61.917 62.100 -0.222 0.000 1.112 96 T CB 0.211 68.846 68.868 -0.388 0.000 0.884 96 T HN 0.191 nan 8.240 nan 0.000 0.525 97 I N 2.896 123.356 120.570 -0.185 0.000 2.418 97 I HA 0.289 4.461 4.170 0.004 0.000 0.287 97 I C 0.469 176.493 176.117 -0.154 0.000 1.008 97 I CA -0.396 60.800 61.300 -0.173 0.000 1.104 97 I CB 1.812 39.743 38.000 -0.116 0.000 1.264 97 I HN 0.582 nan 8.210 nan 0.000 0.438 98 S N 3.239 118.835 115.700 -0.174 0.000 2.690 98 S HA 0.948 5.421 4.470 0.004 0.000 0.285 98 S C 0.138 174.677 174.600 -0.102 0.000 1.135 98 S CA -0.261 57.862 58.200 -0.127 0.000 1.020 98 S CB 1.754 64.876 63.200 -0.130 0.000 1.159 98 S HN 1.010 nan 8.310 nan 0.000 0.534 99 G N 0.162 108.918 108.800 -0.074 0.000 2.355 99 G HA2 0.144 4.107 3.960 0.004 0.000 0.619 99 G HA3 0.144 4.107 3.960 0.004 0.000 0.619 99 G C -1.771 173.110 174.900 -0.032 0.000 1.337 99 G CA -1.086 43.982 45.100 -0.053 0.000 0.993 99 G HN 0.515 nan 8.290 nan 0.000 0.599 100 K N -0.498 119.892 120.400 -0.016 0.000 2.126 100 K HA 0.711 5.034 4.320 0.004 0.000 0.257 100 K C 0.751 177.354 176.600 0.006 0.000 1.007 100 K CA -0.161 56.121 56.287 -0.009 0.000 0.928 100 K CB 0.911 33.412 32.500 0.002 0.000 1.013 100 K HN 0.698 nan 8.250 nan 0.000 0.473 101 I N -1.426 119.142 120.570 -0.004 0.000 2.785 101 I HA 0.681 4.853 4.170 0.004 0.000 0.302 101 I C -0.929 175.221 176.117 0.055 0.000 1.069 101 I CA -1.433 59.880 61.300 0.021 0.000 1.045 101 I CB 2.287 40.258 38.000 -0.048 0.000 1.236 101 I HN 0.501 nan 8.210 nan 0.000 0.429 102 R N 2.406 122.995 120.500 0.148 0.000 2.673 102 R HA 0.739 5.081 4.340 0.004 0.000 0.281 102 R C -3.208 173.293 176.300 0.335 0.000 0.991 102 R CA -1.724 54.489 56.100 0.189 0.000 0.896 102 R CB 1.016 31.392 30.300 0.128 0.000 1.201 102 R HN 0.292 nan 8.270 nan 0.000 0.457 103 P HA 0.094 nan 4.420 nan 0.000 0.269 103 P C -2.441 174.896 177.300 0.060 0.000 1.211 103 P CA -0.917 62.341 63.100 0.263 0.000 0.781 103 P CB -0.054 31.747 31.700 0.167 0.000 0.877 104 P HA 0.177 nan 4.420 nan 0.000 0.276 104 P C -0.582 176.664 177.300 -0.090 0.000 1.243 104 P CA -0.014 63.019 63.100 -0.111 0.000 0.768 104 P CB 0.255 31.831 31.700 -0.207 0.000 0.856 105 K N 3.314 123.677 120.400 -0.061 0.000 2.237 105 K HA 0.039 4.362 4.320 0.004 0.000 0.283 105 K C -0.136 176.419 176.600 -0.075 0.000 1.080 105 K CA -0.029 56.226 56.287 -0.053 0.000 0.965 105 K CB -0.475 32.004 32.500 -0.035 0.000 1.098 105 K HN 0.407 nan 8.250 nan 0.000 0.434 106 E N 1.921 122.076 120.200 -0.076 0.000 3.661 106 E HA -0.188 4.165 4.350 0.004 0.000 0.262 106 E C 0.840 177.391 176.600 -0.082 0.000 0.817 106 E CA 1.514 57.865 56.400 -0.081 0.000 0.977 106 E CB -0.435 29.228 29.700 -0.061 0.000 0.854 106 E HN 0.797 nan 8.360 nan 0.000 0.566 107 G N 1.840 110.579 108.800 -0.102 0.000 2.309 107 G HA2 -0.211 3.751 3.960 0.004 0.000 0.183 107 G HA3 -0.211 3.751 3.960 0.004 0.000 0.183 107 G C -0.071 174.748 174.900 -0.135 0.000 1.063 107 G CA -0.142 44.894 45.100 -0.106 0.000 0.768 107 G HN 0.440 nan 8.290 nan 0.000 0.490 108 E N -1.641 118.456 120.200 -0.172 0.000 2.458 108 E HA 0.557 4.909 4.350 0.004 0.000 0.250 108 E C 0.843 177.253 176.600 -0.317 0.000 0.883 108 E CA -1.062 55.204 56.400 -0.224 0.000 0.868 108 E CB 1.156 30.746 29.700 -0.184 0.000 1.593 108 E HN 0.039 nan 8.360 nan 0.000 0.410 109 R N -0.727 119.527 120.500 -0.410 0.000 2.049 109 R HA 0.217 4.559 4.340 0.004 0.000 0.202 109 R C 0.086 175.964 176.300 -0.704 0.000 1.306 109 R CA 0.781 56.533 56.100 -0.580 0.000 1.107 109 R CB 0.320 30.213 30.300 -0.677 0.000 0.996 109 R HN 0.351 nan 8.270 nan 0.000 0.469 110 Y N -2.032 118.215 120.300 -0.088 0.000 2.829 110 Y HA 0.302 4.854 4.550 0.004 0.000 0.322 110 Y C -0.616 175.303 175.900 0.032 0.000 1.357 110 Y CA -1.278 56.824 58.100 0.005 0.000 1.081 110 Y CB 0.408 38.972 38.460 0.173 0.000 1.339 110 Y HN -0.169 nan 8.280 nan 0.000 0.469 111 F N 2.090 122.202 119.950 0.271 0.000 2.519 111 F HA 0.337 4.866 4.527 0.004 0.000 0.381 111 F C 0.694 176.622 175.800 0.212 0.000 1.076 111 F CA -0.177 57.929 58.000 0.176 0.000 1.095 111 F CB -0.730 38.349 39.000 0.132 0.000 1.046 111 F HN 0.424 nan 8.300 nan 0.000 0.559 112 A N 4.121 127.173 122.820 0.387 0.000 2.263 112 A HA 0.740 5.062 4.320 0.004 0.000 0.318 112 A C -1.076 176.656 177.584 0.246 0.000 1.111 112 A CA -0.754 51.489 52.037 0.344 0.000 0.901 112 A CB 0.812 20.014 19.000 0.336 0.000 1.280 112 A HN 0.557 nan 8.150 nan 0.000 0.503 113 L N -0.284 121.062 121.223 0.205 0.000 2.343 113 L HA 0.539 4.882 4.340 0.004 0.000 0.275 113 L C 0.374 177.314 176.870 0.116 0.000 1.056 113 L CA -0.011 54.908 54.840 0.132 0.000 0.804 113 L CB 1.245 43.364 42.059 0.100 0.000 1.203 113 L HN 0.808 nan 8.230 nan 0.000 0.440 114 L N 1.721 122.996 121.223 0.087 0.000 3.058 114 L HA 0.367 4.709 4.340 0.004 0.000 0.179 114 L C 0.136 177.052 176.870 0.076 0.000 1.400 114 L CA -0.249 54.638 54.840 0.079 0.000 1.241 114 L CB 0.168 42.266 42.059 0.064 0.000 1.515 114 L HN 0.467 nan 8.230 nan 0.000 0.724 115 K N 0.684 121.118 120.400 0.055 0.000 2.267 115 K HA 0.288 4.611 4.320 0.004 0.000 0.282 115 K C -1.084 175.525 176.600 0.015 0.000 1.078 115 K CA -0.483 55.836 56.287 0.055 0.000 0.903 115 K CB 1.323 33.848 32.500 0.042 0.000 1.111 115 K HN 0.029 nan 8.250 nan 0.000 0.475 116 V N 5.004 124.923 119.914 0.008 0.000 2.400 116 V HA -0.063 4.059 4.120 0.004 0.000 0.263 116 V C 0.922 176.892 176.094 -0.207 0.000 1.026 116 V CA 0.115 62.323 62.300 -0.153 0.000 1.077 116 V CB 0.032 31.625 31.823 -0.383 0.000 1.054 116 V HN 0.734 nan 8.190 nan 0.000 0.477 117 N N 3.167 121.775 118.700 -0.153 0.000 2.368 117 N HA 0.069 4.811 4.740 0.004 0.000 0.178 117 N C 0.582 176.005 175.510 -0.146 0.000 1.021 117 N CA 0.691 53.670 53.050 -0.118 0.000 0.875 117 N CB 0.477 38.921 38.487 -0.073 0.000 1.020 117 N HN 0.672 nan 8.380 nan 0.000 0.433 118 E N 0.303 120.396 120.200 -0.179 0.000 2.275 118 E HA 0.338 4.691 4.350 0.004 0.000 0.270 118 E C -1.233 175.220 176.600 -0.246 0.000 0.882 118 E CA -0.383 55.905 56.400 -0.186 0.000 0.758 118 E CB 3.087 32.688 29.700 -0.165 0.000 1.195 118 E HN -0.255 nan 8.360 nan 0.000 0.419 119 V N 4.543 124.319 119.914 -0.230 0.000 2.266 119 V HA 0.219 4.342 4.120 0.004 0.000 0.271 119 V C 0.013 175.961 176.094 -0.243 0.000 1.032 119 V CA -0.715 61.451 62.300 -0.224 0.000 0.806 119 V CB 0.141 31.858 31.823 -0.177 0.000 1.052 119 V HN 0.774 nan 8.190 nan 0.000 0.449 120 N N 4.932 123.388 118.700 -0.406 0.000 2.725 120 N HA -0.194 4.549 4.740 0.004 0.000 0.256 120 N C -0.134 175.151 175.510 -0.375 0.000 1.087 120 N CA 0.524 53.243 53.050 -0.552 0.000 0.690 120 N CB -0.786 37.367 38.487 -0.557 0.000 0.891 120 N HN 0.783 nan 8.380 nan 0.000 0.553 121 F N -2.211 117.643 119.950 -0.159 0.000 3.027 121 F HA -0.295 4.234 4.527 0.004 0.000 0.276 121 F C 0.614 176.367 175.800 -0.079 0.000 0.967 121 F CA 1.118 59.054 58.000 -0.107 0.000 0.929 121 F CB -1.607 37.334 39.000 -0.098 0.000 0.873 121 F HN 0.391 nan 8.300 nan 0.000 0.787 122 D N -1.472 118.937 120.400 0.014 0.000 2.921 122 D HA 0.386 5.028 4.640 0.004 0.000 0.329 122 D C -0.784 175.518 176.300 0.003 0.000 1.293 122 D CA -1.010 53.018 54.000 0.046 0.000 0.964 122 D CB 1.037 41.906 40.800 0.114 0.000 1.435 122 D HN 0.066 nan 8.370 nan 0.000 0.548 123 K N 0.580 120.993 120.400 0.022 0.000 2.205 123 K HA 0.311 4.633 4.320 0.004 0.000 0.279 123 K C -1.939 174.655 176.600 -0.011 0.000 1.027 123 K CA -1.784 54.502 56.287 -0.001 0.000 0.932 123 K CB 1.347 33.859 32.500 0.021 0.000 1.032 123 K HN 0.065 nan 8.250 nan 0.000 0.466 124 P HA -0.136 nan 4.420 nan 0.000 0.226 124 P C -0.146 177.200 177.300 0.076 0.000 1.146 124 P CA 0.999 64.013 63.100 -0.145 0.000 0.773 124 P CB 0.271 31.700 31.700 -0.452 0.000 0.772 125 E N -0.993 119.269 120.200 0.103 0.000 2.512 125 E HA 0.034 4.387 4.350 0.004 0.000 0.195 125 E C 0.286 176.941 176.600 0.092 0.000 1.083 125 E CA 0.204 56.682 56.400 0.130 0.000 0.873 125 E CB -0.671 29.087 29.700 0.097 0.000 0.897 125 E HN 0.390 nan 8.360 nan 0.000 0.514 130 K N 1.265 121.644 120.400 -0.036 0.000 2.185 130 K HA 0.552 4.875 4.320 0.004 0.000 0.271 130 K C 0.485 177.093 176.600 0.012 0.000 1.013 130 K CA -0.493 55.793 56.287 -0.002 0.000 0.943 130 K CB 0.830 33.328 32.500 -0.003 0.000 0.998 130 K HN 0.514 nan 8.250 nan 0.000 0.468 131 I N 1.076 121.685 120.570 0.066 0.000 2.696 131 I HA 0.014 4.186 4.170 0.004 0.000 0.284 131 I C 1.521 177.644 176.117 0.010 0.000 1.129 131 I CA -0.561 60.803 61.300 0.105 0.000 1.410 131 I CB 0.233 38.440 38.000 0.344 0.000 1.399 131 I HN 0.499 nan 8.210 nan 0.000 0.579 132 L N 3.848 124.960 121.223 -0.186 0.000 2.010 132 L HA -0.287 4.055 4.340 0.004 0.000 0.219 132 L C 2.254 178.987 176.870 -0.228 0.000 1.077 132 L CA 2.198 56.855 54.840 -0.306 0.000 0.773 132 L CB -0.416 41.328 42.059 -0.525 0.000 0.892 132 L HN 0.660 nan 8.230 nan 0.000 0.436 133 F N 0.362 120.299 119.950 -0.022 0.000 2.214 133 F HA -0.287 4.242 4.527 0.004 0.000 0.302 133 F C 2.172 177.962 175.800 -0.018 0.000 1.063 133 F CA 1.684 59.672 58.000 -0.020 0.000 1.319 133 F CB -0.782 38.209 39.000 -0.015 0.000 1.046 133 F HN 0.425 nan 8.300 nan 0.000 0.505 134 E N -0.693 119.592 120.200 0.142 0.000 2.624 134 E HA 0.143 4.495 4.350 0.004 0.000 0.210 134 E C -0.439 176.177 176.600 0.027 0.000 0.997 134 E CA -0.367 56.079 56.400 0.076 0.000 0.999 134 E CB -0.324 29.420 29.700 0.073 0.000 1.040 134 E HN 0.215 nan 8.360 nan 0.000 0.469 135 N N 1.510 120.210 118.700 0.001 0.000 2.513 135 N HA 0.278 5.020 4.740 0.004 0.000 0.274 135 N C -0.124 175.375 175.510 -0.019 0.000 1.189 135 N CA -0.202 52.836 53.050 -0.020 0.000 0.975 135 N CB 1.027 39.487 38.487 -0.045 0.000 1.157 135 N HN 0.118 nan 8.380 nan 0.000 0.465 136 L N 0.093 121.304 121.223 -0.020 0.000 2.454 136 L HA 0.492 4.834 4.340 0.004 0.000 0.256 136 L C 0.394 177.247 176.870 -0.029 0.000 1.136 136 L CA -0.451 54.377 54.840 -0.019 0.000 0.804 136 L CB 0.700 42.749 42.059 -0.016 0.000 1.181 136 L HN 0.530 nan 8.230 nan 0.000 0.469 137 T N -1.181 113.356 114.554 -0.029 0.000 3.418 137 T HA 0.337 4.690 4.350 0.004 0.000 0.315 137 T C -2.347 172.333 174.700 -0.034 0.000 1.447 137 T CA -1.165 60.913 62.100 -0.036 0.000 1.641 137 T CB 0.348 69.193 68.868 -0.038 0.000 0.904 137 T HN 0.251 nan 8.240 nan 0.000 0.640 138 P HA 0.122 nan 4.420 nan 0.000 0.270 138 P C 0.750 178.028 177.300 -0.036 0.000 1.221 138 P CA -0.508 62.573 63.100 -0.031 0.000 0.788 138 P CB 0.698 32.381 31.700 -0.029 0.000 0.904 139 L N 0.376 121.579 121.223 -0.033 0.000 2.821 139 L HA -0.104 4.239 4.340 0.004 0.000 0.254 139 L C 1.511 178.359 176.870 -0.037 0.000 1.151 139 L CA 1.112 55.931 54.840 -0.035 0.000 0.937 139 L CB -2.053 39.988 42.059 -0.030 0.000 1.141 139 L HN 0.737 nan 8.230 nan 0.000 0.425 140 H N -2.499 116.548 119.070 -0.039 0.000 2.731 140 H HA -0.224 4.335 4.556 0.004 0.000 0.305 140 H C 1.339 176.642 175.328 -0.041 0.000 1.132 140 H CA 0.904 56.926 56.048 -0.045 0.000 1.148 140 H CB -1.938 27.790 29.762 -0.056 0.000 1.379 140 H HN 0.635 nan 8.280 nan 0.000 0.398 141 A N 0.110 122.910 122.820 -0.034 0.000 2.026 141 A HA 0.127 4.450 4.320 0.004 0.000 0.201 141 A C 2.257 179.825 177.584 -0.026 0.000 1.318 141 A CA 1.119 53.138 52.037 -0.029 0.000 0.857 141 A CB -0.165 18.820 19.000 -0.025 0.000 0.939 141 A HN 1.076 nan 8.150 nan 0.000 0.476 142 N N 1.454 120.140 118.700 -0.025 0.000 2.165 142 N HA -0.217 4.526 4.740 0.004 0.000 0.175 142 N C 0.849 176.346 175.510 -0.020 0.000 0.833 142 N CA 2.128 55.166 53.050 -0.021 0.000 0.886 142 N CB -1.221 37.254 38.487 -0.021 0.000 1.015 142 N HN 0.310 nan 8.380 nan 0.000 0.938 143 S N 0.251 115.934 115.700 -0.028 0.000 2.489 143 S HA 0.345 4.817 4.470 0.004 0.000 0.277 143 S C -0.125 174.450 174.600 -0.043 0.000 1.230 143 S CA -0.791 57.389 58.200 -0.033 0.000 1.053 143 S CB 0.424 63.599 63.200 -0.043 0.000 0.955 143 S HN 0.531 nan 8.310 nan 0.000 0.488 144 R N 4.579 125.059 120.500 -0.033 0.000 2.346 144 R HA 0.487 4.830 4.340 0.004 0.000 0.311 144 R C -1.243 175.019 176.300 -0.063 0.000 0.983 144 R CA -0.393 55.688 56.100 -0.031 0.000 0.880 144 R CB 0.491 30.793 30.300 0.003 0.000 1.100 144 R HN 0.628 nan 8.270 nan 0.000 0.453 145 L N 5.234 126.397 121.223 -0.099 0.000 2.288 145 L HA 0.464 4.807 4.340 0.004 0.000 0.283 145 L C 0.537 177.448 176.870 0.068 0.000 1.072 145 L CA -0.456 54.273 54.840 -0.186 0.000 0.862 145 L CB 0.811 42.697 42.059 -0.288 0.000 1.245 145 L HN 0.563 nan 8.230 nan 0.000 0.432 146 R N 3.007 123.630 120.500 0.205 0.000 2.615 146 R HA 0.589 4.931 4.340 0.004 0.000 0.270 146 R C -0.144 176.277 176.300 0.201 0.000 1.081 146 R CA 0.104 56.309 56.100 0.176 0.000 1.154 146 R CB 0.864 31.248 30.300 0.140 0.000 1.063 146 R HN 0.504 nan 8.270 nan 0.000 0.519 153 S N -1.904 113.772 115.700 -0.040 0.000 3.831 153 S HA 0.530 5.002 4.470 0.004 0.000 0.222 153 S C 1.687 176.277 174.600 -0.016 0.000 1.036 153 S CA 1.236 59.422 58.200 -0.023 0.000 1.519 153 S CB 0.533 63.722 63.200 -0.018 0.000 1.039 153 S HN 1.167 nan 8.310 nan 0.000 0.690 154 T N -0.074 114.476 114.554 -0.007 0.000 3.055 154 T HA 0.185 4.537 4.350 0.004 0.000 0.265 154 T C 1.388 176.089 174.700 0.002 0.000 1.111 154 T CA 1.035 63.138 62.100 0.005 0.000 1.118 154 T CB -0.474 68.405 68.868 0.018 0.000 0.909 154 T HN 0.564 nan 8.240 nan 0.000 0.501 155 E N 1.225 121.417 120.200 -0.013 0.000 2.153 155 E HA -0.111 4.241 4.350 0.004 0.000 0.194 155 E C 1.730 178.319 176.600 -0.019 0.000 0.988 155 E CA 0.786 57.174 56.400 -0.021 0.000 0.811 155 E CB -0.110 29.571 29.700 -0.032 0.000 0.746 155 E HN 0.277 nan 8.360 nan 0.000 0.466 156 D N -0.457 119.928 120.400 -0.025 0.000 2.347 156 D HA -0.033 4.610 4.640 0.004 0.000 0.215 156 D C 1.530 177.831 176.300 0.001 0.000 0.976 156 D CA 0.259 54.244 54.000 -0.026 0.000 0.884 156 D CB 0.172 40.944 40.800 -0.047 0.000 0.915 156 D HN 0.156 nan 8.370 nan 0.000 0.526 157 L N -0.208 121.023 121.223 0.013 0.000 1.976 157 L HA -0.184 4.159 4.340 0.004 0.000 0.209 157 L C 2.367 179.267 176.870 0.050 0.000 1.071 157 L CA 1.285 56.145 54.840 0.033 0.000 0.746 157 L CB -1.044 41.040 42.059 0.042 0.000 0.890 157 L HN 0.046 nan 8.230 nan 0.000 0.432 158 T N 0.296 114.879 114.554 0.048 0.000 2.597 158 T HA -0.289 4.063 4.350 0.004 0.000 0.267 158 T C 1.822 176.554 174.700 0.053 0.000 1.053 158 T CA 1.927 64.060 62.100 0.055 0.000 1.165 158 T CB -0.323 68.565 68.868 0.033 0.000 0.863 158 T HN 0.491 nan 8.240 nan 0.000 0.427 159 A N 0.585 123.425 122.820 0.034 0.000 2.125 159 A HA -0.053 4.270 4.320 0.004 0.000 0.219 159 A C 2.307 179.918 177.584 0.045 0.000 1.156 159 A CA 1.362 53.419 52.037 0.034 0.000 0.671 159 A CB -0.362 18.644 19.000 0.010 0.000 0.794 159 A HN 0.428 nan 8.150 nan 0.000 0.459 160 R N -1.449 119.081 120.500 0.049 0.000 2.123 160 R HA 0.077 4.419 4.340 0.004 0.000 0.209 160 R C 1.950 178.306 176.300 0.093 0.000 1.078 160 R CA 0.937 57.073 56.100 0.060 0.000 1.028 160 R CB -0.164 30.164 30.300 0.045 0.000 0.939 160 R HN 0.330 nan 8.270 nan 0.000 0.463 161 V N 1.825 121.802 119.914 0.106 0.000 2.392 161 V HA -0.266 3.856 4.120 0.004 0.000 0.249 161 V C 2.234 178.425 176.094 0.162 0.000 1.059 161 V CA 1.589 63.985 62.300 0.159 0.000 1.051 161 V CB -0.432 31.487 31.823 0.159 0.000 0.658 161 V HN 0.254 nan 8.190 nan 0.000 0.455 162 L N 0.141 121.431 121.223 0.113 0.000 1.990 162 L HA -0.257 4.085 4.340 0.004 0.000 0.213 162 L C 2.165 179.085 176.870 0.084 0.000 1.072 162 L CA 2.312 57.206 54.840 0.090 0.000 0.755 162 L CB -0.530 41.572 42.059 0.072 0.000 0.889 162 L HN 0.290 nan 8.230 nan 0.000 0.432 163 D N -1.114 119.338 120.400 0.086 0.000 2.218 163 D HA -0.133 4.510 4.640 0.004 0.000 0.204 163 D C 2.111 178.467 176.300 0.093 0.000 0.976 163 D CA 1.083 55.131 54.000 0.080 0.000 0.853 163 D CB 0.046 40.891 40.800 0.074 0.000 0.939 163 D HN 0.340 nan 8.370 nan 0.000 0.481 164 L N -0.865 120.439 121.223 0.136 0.000 2.408 164 L HA 0.239 4.581 4.340 0.004 0.000 0.215 164 L C 2.153 179.137 176.870 0.190 0.000 1.081 164 L CA 0.458 55.413 54.840 0.191 0.000 0.840 164 L CB 0.002 42.214 42.059 0.254 0.000 1.002 164 L HN -0.049 nan 8.230 nan 0.000 0.468 165 A N -0.278 122.600 122.820 0.097 0.000 1.924 165 A HA 0.044 4.367 4.320 0.004 0.000 0.211 165 A C 1.330 178.826 177.584 -0.147 0.000 1.198 165 A CA 1.058 52.951 52.037 -0.240 0.000 0.657 165 A CB 0.044 18.903 19.000 -0.235 0.000 0.852 165 A HN 0.350 nan 8.150 nan 0.000 0.454 166 S N -0.493 115.190 115.700 -0.029 0.000 2.486 166 S HA 0.384 4.857 4.470 0.004 0.000 0.144 166 S C -3.195 171.417 174.600 0.021 0.000 1.542 166 S CA -1.280 56.917 58.200 -0.005 0.000 1.262 166 S CB 0.479 63.685 63.200 0.011 0.000 1.462 166 S HN 0.152 nan 8.310 nan 0.000 0.381 167 P HA 0.142 nan 4.420 nan 0.000 0.261 167 P C -0.434 176.879 177.300 0.021 0.000 1.173 167 P CA 0.222 63.340 63.100 0.029 0.000 0.760 167 P CB 0.394 32.110 31.700 0.027 0.000 0.783 168 I N 2.315 122.899 120.570 0.022 0.000 2.392 168 I HA 0.599 4.772 4.170 0.004 0.000 0.295 168 I C 1.062 177.171 176.117 -0.013 0.000 0.985 168 I CA 0.064 61.370 61.300 0.009 0.000 1.221 168 I CB 1.833 39.845 38.000 0.020 0.000 1.366 168 I HN 0.371 nan 8.210 nan 0.000 0.467 169 G N 3.920 112.702 108.800 -0.030 0.000 2.619 169 G HA2 0.495 4.457 3.960 0.004 0.000 0.296 169 G HA3 0.495 4.457 3.960 0.004 0.000 0.296 169 G C -0.986 173.875 174.900 -0.065 0.000 1.334 169 G CA -1.002 44.066 45.100 -0.052 0.000 0.934 169 G HN 0.470 nan 8.290 nan 0.000 0.476 170 R N 0.050 120.500 120.500 -0.083 0.000 2.638 170 R HA 0.308 4.651 4.340 0.004 0.000 0.351 170 R C 1.259 177.520 176.300 -0.064 0.000 0.871 170 R CA 1.712 57.764 56.100 -0.079 0.000 1.091 170 R CB -0.117 30.134 30.300 -0.081 0.000 0.900 170 R HN 1.355 nan 8.270 nan 0.000 0.405 171 G N 1.898 110.659 108.800 -0.065 0.000 2.159 171 G HA2 -0.197 3.766 3.960 0.004 0.000 0.170 171 G HA3 -0.197 3.766 3.960 0.004 0.000 0.170 171 G C -0.034 174.818 174.900 -0.080 0.000 1.007 171 G CA -0.712 44.346 45.100 -0.070 0.000 0.672 171 G HN 0.482 nan 8.290 nan 0.000 0.507 172 Q N -0.201 119.557 119.800 -0.069 0.000 2.373 172 Q HA 0.339 4.682 4.340 0.004 0.000 0.255 172 Q C 0.380 176.310 176.000 -0.117 0.000 0.980 172 Q CA -0.000 55.759 55.803 -0.073 0.000 0.882 172 Q CB 1.062 29.777 28.738 -0.038 0.000 1.249 172 Q HN 0.381 nan 8.270 nan 0.000 0.438 173 R N 0.669 121.063 120.500 -0.177 0.000 2.280 173 R HA 0.374 4.716 4.340 0.004 0.000 0.326 173 R C -0.341 175.879 176.300 -0.134 0.000 1.080 173 R CA -0.104 55.781 56.100 -0.358 0.000 1.002 173 R CB 0.484 30.430 30.300 -0.590 0.000 1.136 173 R HN 0.656 nan 8.270 nan 0.000 0.509 174 G N 2.808 111.638 108.800 0.050 0.000 2.371 174 G HA2 0.484 4.447 3.960 0.004 0.000 0.326 174 G HA3 0.484 4.447 3.960 0.004 0.000 0.326 174 G C -1.601 173.516 174.900 0.362 0.000 1.127 174 G CA -0.429 44.775 45.100 0.173 0.000 0.885 174 G HN 0.361 nan 8.290 nan 0.000 0.477 175 L N 2.480 123.859 121.223 0.260 0.000 2.376 175 L HA 0.547 4.889 4.340 0.004 0.000 0.275 175 L C -0.495 176.411 176.870 0.061 0.000 0.987 175 L CA -0.748 54.203 54.840 0.186 0.000 0.828 175 L CB 1.619 43.800 42.059 0.204 0.000 1.249 175 L HN 0.452 nan 8.230 nan 0.000 0.409 176 I N 5.809 126.388 120.570 0.016 0.000 2.291 176 I HA 0.269 4.441 4.170 0.004 0.000 0.290 176 I C -0.305 175.764 176.117 -0.079 0.000 1.050 176 I CA -0.812 60.470 61.300 -0.029 0.000 1.245 176 I CB 1.281 39.278 38.000 -0.006 0.000 1.405 176 I HN 0.205 nan 8.210 nan 0.000 0.478 177 V N 6.152 125.963 119.914 -0.172 0.000 2.470 177 V HA 0.428 4.550 4.120 0.004 0.000 0.276 177 V C 0.629 176.625 176.094 -0.162 0.000 1.040 177 V CA -0.214 61.951 62.300 -0.224 0.000 1.008 177 V CB 0.678 32.223 31.823 -0.464 0.000 0.990 177 V HN 0.817 nan 8.190 nan 0.000 0.477 178 A N 7.846 130.580 122.820 -0.143 0.000 2.353 178 A HA 0.889 5.211 4.320 0.004 0.000 0.299 178 A C -2.868 174.659 177.584 -0.094 0.000 1.089 178 A CA -1.776 50.209 52.037 -0.086 0.000 0.736 178 A CB 1.768 20.734 19.000 -0.057 0.000 1.195 178 A HN 0.620 nan 8.150 nan 0.000 0.447 179 P HA 0.471 nan 4.420 nan 0.000 0.276 179 P C -2.711 174.570 177.300 -0.032 0.000 1.261 179 P CA -1.478 61.591 63.100 -0.052 0.000 0.800 179 P CB -0.154 31.529 31.700 -0.029 0.000 1.066 180 P HA 0.126 nan 4.420 nan 0.000 0.271 180 P C -0.782 176.521 177.300 0.004 0.000 1.218 180 P CA -0.108 62.982 63.100 -0.017 0.000 0.780 180 P CB -0.011 31.677 31.700 -0.021 0.000 0.901 181 K N 0.786 121.196 120.400 0.015 0.000 4.007 181 K HA -0.111 4.212 4.320 0.004 0.000 0.279 181 K C 0.283 176.925 176.600 0.071 0.000 0.919 181 K CA 0.680 56.993 56.287 0.043 0.000 0.800 181 K CB -2.155 30.370 32.500 0.041 0.000 1.572 181 K HN 0.575 nan 8.250 nan 0.000 0.443 182 A N -0.005 122.860 122.820 0.074 0.000 2.653 182 A HA 0.560 4.882 4.320 0.004 0.000 0.248 182 A C 1.312 178.971 177.584 0.125 0.000 1.211 182 A CA 0.723 52.819 52.037 0.098 0.000 0.991 182 A CB 0.802 19.835 19.000 0.056 0.000 1.252 182 A HN 1.128 nan 8.150 nan 0.000 0.593 183 G N 0.338 109.189 108.800 0.085 0.000 2.184 183 G HA2 -0.247 3.716 3.960 0.004 0.000 0.206 183 G HA3 -0.247 3.716 3.960 0.004 0.000 0.206 183 G C 1.013 175.917 174.900 0.006 0.000 0.995 183 G CA 0.794 45.915 45.100 0.035 0.000 0.651 183 G HN 0.416 nan 8.290 nan 0.000 0.511 184 K N 0.036 120.443 120.400 0.011 0.000 2.049 184 K HA -0.228 4.094 4.320 0.004 0.000 0.219 184 K C 2.377 178.972 176.600 -0.007 0.000 1.056 184 K CA 2.537 58.824 56.287 -0.000 0.000 0.946 184 K CB -0.439 32.055 32.500 -0.010 0.000 0.723 184 K HN 0.392 nan 8.250 nan 0.000 0.453 185 T N 1.042 115.588 114.554 -0.014 0.000 2.777 185 T HA -0.093 4.260 4.350 0.004 0.000 0.266 185 T C 1.891 176.576 174.700 -0.025 0.000 1.040 185 T CA 1.563 63.654 62.100 -0.015 0.000 1.141 185 T CB -0.055 68.805 68.868 -0.014 0.000 0.868 185 T HN 0.265 nan 8.240 nan 0.000 0.444 186 M N 0.227 119.799 119.600 -0.047 0.000 2.200 186 M HA 0.067 4.550 4.480 0.004 0.000 0.265 186 M C 2.257 178.532 176.300 -0.041 0.000 1.066 186 M CA 1.002 56.264 55.300 -0.064 0.000 1.127 186 M CB -0.384 32.140 32.600 -0.126 0.000 1.379 186 M HN 0.172 nan 8.290 nan 0.000 0.420 187 L N 0.738 121.944 121.223 -0.027 0.000 2.042 187 L HA -0.188 4.155 4.340 0.004 0.000 0.210 187 L C 2.065 178.941 176.870 0.009 0.000 1.076 187 L CA 1.741 56.581 54.840 -0.000 0.000 0.749 187 L CB -0.513 41.557 42.059 0.018 0.000 0.893 187 L HN 0.258 nan 8.230 nan 0.000 0.432 188 L N -0.942 120.285 121.223 0.007 0.000 2.017 188 L HA -0.261 4.081 4.340 0.004 0.000 0.208 188 L C 2.686 179.564 176.870 0.015 0.000 1.073 188 L CA 1.735 56.583 54.840 0.015 0.000 0.745 188 L CB -0.495 41.571 42.059 0.012 0.000 0.894 188 L HN 0.458 nan 8.230 nan 0.000 0.432 189 Q N -0.671 119.131 119.800 0.003 0.000 2.124 189 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 189 Q C 2.021 178.025 176.000 0.007 0.000 0.977 189 Q CA 1.316 57.120 55.803 0.002 0.000 0.850 189 Q CB -0.140 28.590 28.738 -0.012 0.000 0.901 189 Q HN 0.464 nan 8.270 nan 0.000 0.429 190 N N 0.588 119.290 118.700 0.002 0.000 2.188 190 N HA -0.127 4.615 4.740 0.004 0.000 0.184 190 N C 1.637 177.160 175.510 0.023 0.000 1.018 190 N CA 0.995 54.048 53.050 0.006 0.000 0.858 190 N CB 0.075 38.563 38.487 0.002 0.000 0.989 190 N HN 0.213 nan 8.380 nan 0.000 0.426 191 I N 1.083 121.673 120.570 0.033 0.000 2.286 191 I HA -0.143 4.030 4.170 0.004 0.000 0.245 191 I C 2.451 178.602 176.117 0.057 0.000 1.104 191 I CA 0.810 62.140 61.300 0.050 0.000 1.397 191 I CB -0.305 37.727 38.000 0.052 0.000 1.072 191 I HN 0.025 nan 8.210 nan 0.000 0.417 192 A N -0.029 122.819 122.820 0.047 0.000 1.948 192 A HA -0.302 4.020 4.320 0.004 0.000 0.220 192 A C 2.286 179.901 177.584 0.052 0.000 1.177 192 A CA 1.960 54.026 52.037 0.048 0.000 0.636 192 A CB -0.614 18.408 19.000 0.036 0.000 0.815 192 A HN 0.494 nan 8.150 nan 0.000 0.449 193 Q N -1.295 118.532 119.800 0.045 0.000 2.033 193 Q HA -0.058 4.285 4.340 0.004 0.000 0.196 193 Q C 2.491 178.534 176.000 0.071 0.000 0.970 193 Q CA 1.312 57.147 55.803 0.052 0.000 0.828 193 Q CB -0.128 28.629 28.738 0.031 0.000 0.895 193 Q HN 0.603 nan 8.270 nan 0.000 0.440 194 S N 0.398 116.130 115.700 0.053 0.000 2.402 194 S HA -0.145 4.327 4.470 0.004 0.000 0.233 194 S C 1.770 176.424 174.600 0.091 0.000 1.030 194 S CA 0.989 59.221 58.200 0.054 0.000 1.003 194 S CB -0.165 63.067 63.200 0.052 0.000 0.813 194 S HN 0.292 nan 8.310 nan 0.000 0.477 195 I N 0.670 121.311 120.570 0.118 0.000 2.406 195 I HA -0.097 4.075 4.170 0.004 0.000 0.249 195 I C 2.509 178.693 176.117 0.110 0.000 1.122 195 I CA 0.836 62.237 61.300 0.169 0.000 1.431 195 I CB -0.356 37.730 38.000 0.143 0.000 1.087 195 I HN 0.266 nan 8.210 nan 0.000 0.424 196 A N 0.209 123.079 122.820 0.083 0.000 1.873 196 A HA -0.260 4.062 4.320 0.004 0.000 0.215 196 A C 2.264 179.871 177.584 0.039 0.000 1.186 196 A CA 1.348 53.417 52.037 0.054 0.000 0.616 196 A CB -1.006 18.023 19.000 0.049 0.000 0.823 196 A HN 0.447 nan 8.150 nan 0.000 0.442 197 Y N 0.624 120.895 120.300 -0.049 0.000 2.114 197 Y HA -0.193 4.359 4.550 0.004 0.000 0.284 197 Y C 2.439 178.256 175.900 -0.137 0.000 1.143 197 Y CA 2.259 60.315 58.100 -0.074 0.000 1.135 197 Y CB -0.141 38.281 38.460 -0.063 0.000 0.980 197 Y HN 0.391 nan 8.280 nan 0.000 0.499 198 N N -1.978 116.729 118.700 0.011 0.000 2.290 198 N HA -0.083 4.660 4.740 0.004 0.000 0.179 198 N C -0.422 174.713 175.510 -0.626 0.000 1.016 198 N CA 0.617 53.451 53.050 -0.361 0.000 0.871 198 N CB 0.139 38.228 38.487 -0.663 0.000 0.987 198 N HN 0.328 nan 8.380 nan 0.000 0.431 199 H N -0.742 118.356 119.070 0.047 0.000 2.439 199 H HA 0.229 4.787 4.556 0.004 0.000 0.228 199 H C -2.077 173.249 175.328 -0.004 0.000 1.423 199 H CA -1.355 54.702 56.048 0.016 0.000 1.386 199 H CB 1.211 30.984 29.762 0.018 0.000 1.641 199 H HN 0.187 nan 8.280 nan 0.000 0.508 200 P HA -0.138 nan 4.420 nan 0.000 0.225 200 P C 1.522 178.821 177.300 -0.002 0.000 1.148 200 P CA 1.027 64.125 63.100 -0.003 0.000 0.779 200 P CB 0.384 32.055 31.700 -0.048 0.000 0.780 201 D N -1.125 119.286 120.400 0.019 0.000 2.144 201 D HA -0.104 4.538 4.640 0.004 0.000 0.200 201 D C 0.242 176.536 176.300 -0.010 0.000 0.978 201 D CA 0.432 54.431 54.000 -0.002 0.000 0.833 201 D CB -1.018 39.791 40.800 0.013 0.000 0.961 201 D HN 0.074 nan 8.370 nan 0.000 0.470 202 C N 1.779 121.092 119.300 0.021 0.000 2.653 202 C HA 0.230 4.692 4.460 0.004 0.000 0.421 202 C C 0.691 175.677 174.990 -0.008 0.000 1.334 202 C CA -0.870 58.151 59.018 0.004 0.000 1.885 202 C CB 0.591 28.342 27.740 0.018 0.000 2.645 202 C HN 0.105 nan 8.230 nan 0.000 0.601 203 V N 5.760 125.660 119.914 -0.024 0.000 2.470 203 V HA 0.152 4.274 4.120 0.004 0.000 0.276 203 V C 0.070 176.168 176.094 0.007 0.000 1.040 203 V CA -0.024 62.262 62.300 -0.023 0.000 1.008 203 V CB 0.543 32.348 31.823 -0.030 0.000 0.990 203 V HN 0.626 nan 8.190 nan 0.000 0.477 204 L N 7.650 128.884 121.223 0.018 0.000 2.298 204 L HA 0.681 5.023 4.340 0.004 0.000 0.284 204 L C -0.391 176.507 176.870 0.046 0.000 1.013 204 L CA -0.125 54.737 54.840 0.036 0.000 0.824 204 L CB 1.283 43.366 42.059 0.041 0.000 1.221 204 L HN 0.644 nan 8.230 nan 0.000 0.418 205 M N 5.537 125.174 119.600 0.061 0.000 2.243 205 M HA 0.536 5.018 4.480 0.004 0.000 0.324 205 M C -0.966 175.386 176.300 0.086 0.000 1.031 205 M CA -0.679 54.669 55.300 0.079 0.000 0.949 205 M CB 2.086 34.747 32.600 0.102 0.000 1.615 205 M HN 0.284 nan 8.290 nan 0.000 0.430 206 V N 4.172 124.131 119.914 0.076 0.000 2.435 206 V HA 0.533 4.655 4.120 0.004 0.000 0.290 206 V C -0.855 175.287 176.094 0.081 0.000 1.030 206 V CA -0.747 61.597 62.300 0.073 0.000 0.881 206 V CB 1.807 33.660 31.823 0.051 0.000 0.983 206 V HN 0.674 nan 8.190 nan 0.000 0.445 207 L N 7.081 128.359 121.223 0.092 0.000 2.349 207 L HA 0.701 5.043 4.340 0.004 0.000 0.278 207 L C -0.989 175.913 176.870 0.054 0.000 0.996 207 L CA 0.036 54.932 54.840 0.095 0.000 0.825 207 L CB 1.380 43.529 42.059 0.150 0.000 1.243 207 L HN 0.568 nan 8.230 nan 0.000 0.412 208 L N 5.801 127.050 121.223 0.044 0.000 2.362 208 L HA 0.541 4.884 4.340 0.004 0.000 0.275 208 L C 0.053 176.949 176.870 0.044 0.000 0.998 208 L CA -0.697 54.160 54.840 0.028 0.000 0.820 208 L CB 1.665 43.740 42.059 0.026 0.000 1.270 208 L HN 0.504 nan 8.230 nan 0.000 0.415 209 I N 0.435 121.022 120.570 0.028 0.000 3.649 209 I HA 0.063 4.236 4.170 0.004 0.000 0.234 209 I C 1.160 177.347 176.117 0.117 0.000 1.053 209 I CA 0.783 62.124 61.300 0.067 0.000 1.538 209 I CB -0.193 37.778 38.000 -0.048 0.000 1.445 209 I HN 0.686 nan 8.210 nan 0.000 0.464 210 D N 1.528 121.922 120.400 -0.010 0.000 2.434 210 D HA 0.044 4.687 4.640 0.004 0.000 0.232 210 D C 0.385 176.791 176.300 0.178 0.000 1.166 210 D CA 0.040 54.079 54.000 0.066 0.000 0.830 210 D CB -0.061 40.703 40.800 -0.059 0.000 0.960 210 D HN 0.242 nan 8.370 nan 0.000 0.497 211 E N 0.245 120.523 120.200 0.130 0.000 2.418 211 E HA 0.041 4.393 4.350 0.004 0.000 0.261 211 E C 0.138 176.849 176.600 0.185 0.000 1.070 211 E CA -0.117 56.358 56.400 0.125 0.000 0.931 211 E CB 0.698 30.436 29.700 0.063 0.000 0.954 211 E HN 0.055 nan 8.360 nan 0.000 0.439 212 R N 4.292 124.929 120.500 0.227 0.000 2.543 212 R HA 0.078 4.420 4.340 0.004 0.000 0.277 212 R C -1.753 174.577 176.300 0.050 0.000 1.074 212 R CA -1.289 54.966 56.100 0.258 0.000 1.076 212 R CB 0.113 30.580 30.300 0.278 0.000 0.993 212 R HN 0.498 nan 8.270 nan 0.000 0.459 213 P HA -0.300 nan 4.420 nan 0.000 0.214 213 P C 1.108 178.396 177.300 -0.020 0.000 1.169 213 P CA 1.453 64.509 63.100 -0.074 0.000 0.908 213 P CB 0.080 31.716 31.700 -0.106 0.000 0.791 214 E N 0.395 120.599 120.200 0.006 0.000 2.130 214 E HA -0.264 4.088 4.350 0.004 0.000 0.196 214 E C 1.839 178.445 176.600 0.010 0.000 0.998 214 E CA 1.607 58.013 56.400 0.009 0.000 0.806 214 E CB -1.040 28.673 29.700 0.021 0.000 0.738 214 E HN 0.205 nan 8.360 nan 0.000 0.459 215 E N 0.816 121.030 120.200 0.023 0.000 2.153 215 E HA -0.082 4.270 4.350 0.004 0.000 0.194 215 E C 2.167 178.773 176.600 0.010 0.000 0.988 215 E CA 1.055 57.468 56.400 0.021 0.000 0.811 215 E CB -0.117 29.606 29.700 0.038 0.000 0.746 215 E HN 0.184 nan 8.360 nan 0.000 0.466 216 V N 0.431 120.347 119.914 0.003 0.000 2.255 216 V HA -0.308 3.814 4.120 0.004 0.000 0.247 216 V C 2.545 178.633 176.094 -0.010 0.000 1.051 216 V CA 2.313 64.609 62.300 -0.007 0.000 1.018 216 V CB -1.246 30.564 31.823 -0.022 0.000 0.641 216 V HN 0.561 nan 8.190 nan 0.000 0.445 217 T N -2.211 112.335 114.554 -0.013 0.000 2.857 217 T HA -0.193 4.159 4.350 0.004 0.000 0.266 217 T C 1.786 176.481 174.700 -0.009 0.000 1.048 217 T CA 1.447 63.539 62.100 -0.014 0.000 1.139 217 T CB -0.382 68.476 68.868 -0.017 0.000 0.874 217 T HN 0.525 nan 8.240 nan 0.000 0.455 218 E N -0.000 120.196 120.200 -0.006 0.000 2.160 218 E HA -0.171 4.181 4.350 0.004 0.000 0.195 218 E C 1.985 178.582 176.600 -0.004 0.000 0.991 218 E CA 1.221 57.618 56.400 -0.005 0.000 0.810 218 E CB -0.168 29.530 29.700 -0.004 0.000 0.742 218 E HN 0.467 nan 8.360 nan 0.000 0.466 219 M N 0.539 120.138 119.600 -0.002 0.000 2.134 219 M HA -0.122 4.360 4.480 0.004 0.000 0.262 219 M C 2.029 178.328 176.300 -0.001 0.000 1.076 219 M CA 1.593 56.893 55.300 0.000 0.000 1.143 219 M CB -0.203 32.400 32.600 0.004 0.000 1.346 219 M HN -0.050 nan 8.290 nan 0.000 0.421 220 Q N -0.649 119.147 119.800 -0.006 0.000 2.173 220 Q HA -0.256 4.087 4.340 0.004 0.000 0.208 220 Q C 2.006 178.001 176.000 -0.008 0.000 0.989 220 Q CA 2.003 57.800 55.803 -0.011 0.000 0.872 220 Q CB -0.077 28.649 28.738 -0.019 0.000 0.909 220 Q HN 0.424 nan 8.270 nan 0.000 0.420 221 R N -0.984 119.512 120.500 -0.007 0.000 2.210 221 R HA 0.079 4.422 4.340 0.004 0.000 0.203 221 R C 1.743 178.042 176.300 -0.002 0.000 1.010 221 R CA 0.374 56.471 56.100 -0.006 0.000 1.008 221 R CB 0.314 30.610 30.300 -0.007 0.000 0.923 221 R HN 0.195 nan 8.270 nan 0.000 0.469 222 L N -0.531 120.692 121.223 -0.000 0.000 2.187 222 L HA 0.111 4.453 4.340 0.004 0.000 0.197 222 L C 0.491 177.366 176.870 0.008 0.000 1.090 222 L CA 0.052 54.894 54.840 0.004 0.000 0.781 222 L CB -0.146 41.914 42.059 0.002 0.000 0.956 222 L HN -0.140 nan 8.230 nan 0.000 0.463 223 V N 2.403 122.323 119.914 0.010 0.000 2.583 223 V HA -0.155 3.967 4.120 0.004 0.000 0.302 223 V C 0.503 176.605 176.094 0.013 0.000 1.033 223 V CA 0.697 63.006 62.300 0.016 0.000 1.194 223 V CB -0.193 31.641 31.823 0.018 0.000 0.879 223 V HN 0.245 nan 8.190 nan 0.000 0.482 224 K N 5.099 125.509 120.400 0.017 0.000 2.206 224 K HA 0.546 4.868 4.320 0.004 0.000 0.268 224 K C 0.564 177.171 176.600 0.012 0.000 1.111 224 K CA 0.369 56.662 56.287 0.011 0.000 0.955 224 K CB 0.866 33.371 32.500 0.008 0.000 1.406 224 K HN 0.966 nan 8.250 nan 0.000 0.427 225 G N 1.895 110.701 108.800 0.011 0.000 2.552 225 G HA2 -0.030 3.932 3.960 0.004 0.000 0.137 225 G HA3 -0.030 3.932 3.960 0.004 0.000 0.137 225 G C -1.571 173.340 174.900 0.019 0.000 1.135 225 G CA -0.611 44.498 45.100 0.015 0.000 1.047 225 G HN 0.375 nan 8.290 nan 0.000 0.501 226 E N -0.060 120.158 120.200 0.031 0.000 2.145 226 E HA 0.574 4.926 4.350 0.004 0.000 0.262 226 E C -1.208 175.413 176.600 0.034 0.000 0.883 226 E CA -0.459 55.962 56.400 0.035 0.000 0.748 226 E CB 1.808 31.548 29.700 0.066 0.000 1.140 226 E HN 0.261 nan 8.360 nan 0.000 0.417 227 V N 5.599 125.519 119.914 0.010 0.000 2.328 227 V HA 0.292 4.414 4.120 0.004 0.000 0.278 227 V C -0.483 175.606 176.094 -0.009 0.000 1.021 227 V CA -0.630 61.677 62.300 0.011 0.000 0.838 227 V CB 1.490 33.315 31.823 0.002 0.000 0.999 227 V HN 0.470 nan 8.190 nan 0.000 0.447 228 V N 4.729 124.656 119.914 0.022 0.000 2.409 228 V HA 0.867 4.989 4.120 0.004 0.000 0.291 228 V C 0.186 176.300 176.094 0.032 0.000 1.020 228 V CA -0.371 61.937 62.300 0.014 0.000 0.848 228 V CB 1.642 33.526 31.823 0.102 0.000 0.990 228 V HN 0.929 nan 8.190 nan 0.000 0.430 229 A N 3.793 126.615 122.820 0.003 0.000 2.398 229 A HA 0.884 5.206 4.320 0.004 0.000 0.301 229 A C -0.193 177.391 177.584 -0.001 0.000 1.041 229 A CA -0.421 51.622 52.037 0.011 0.000 0.711 229 A CB 1.926 20.923 19.000 -0.005 0.000 1.240 229 A HN 0.966 nan 8.150 nan 0.000 0.420 230 S N 0.938 116.653 115.700 0.026 0.000 2.638 230 S HA 0.871 5.343 4.470 0.004 0.000 0.298 230 S C 0.067 174.684 174.600 0.029 0.000 1.111 230 S CA 0.041 58.231 58.200 -0.016 0.000 1.027 230 S CB 1.436 64.593 63.200 -0.071 0.000 1.064 230 S HN 1.395 nan 8.310 nan 0.000 0.525 231 T N -0.644 113.886 114.554 -0.040 0.000 2.940 231 T HA 0.491 4.844 4.350 0.004 0.000 0.288 231 T C 0.836 175.556 174.700 0.034 0.000 1.033 231 T CA -0.815 61.252 62.100 -0.056 0.000 1.033 231 T CB 0.623 69.351 68.868 -0.233 0.000 1.079 231 T HN 0.787 nan 8.240 nan 0.000 0.496 232 F N 0.072 120.087 119.950 0.107 0.000 2.346 232 F HA -0.023 4.506 4.527 0.004 0.000 0.301 232 F C 1.413 177.265 175.800 0.086 0.000 1.070 232 F CA 0.755 58.820 58.000 0.108 0.000 1.407 232 F CB -1.260 37.765 39.000 0.042 0.000 1.072 232 F HN 0.444 nan 8.300 nan 0.000 0.543 233 D N 0.823 121.026 120.400 -0.327 0.000 2.123 233 D HA -0.139 4.504 4.640 0.004 0.000 0.196 233 D C 0.721 176.983 176.300 -0.065 0.000 0.992 233 D CA 1.359 55.225 54.000 -0.224 0.000 0.833 233 D CB -0.102 40.504 40.800 -0.323 0.000 0.954 233 D HN 0.599 nan 8.370 nan 0.000 0.455 234 E N 0.502 120.646 120.200 -0.092 0.000 2.232 234 E HA 0.392 4.744 4.350 0.004 0.000 0.265 234 E C -2.393 174.124 176.600 -0.138 0.000 1.001 234 E CA -2.014 54.296 56.400 -0.150 0.000 0.870 234 E CB 0.665 30.216 29.700 -0.249 0.000 1.175 234 E HN -0.080 nan 8.360 nan 0.000 0.407 235 P HA -0.070 nan 4.420 nan 0.000 0.268 235 P C 0.065 177.324 177.300 -0.068 0.000 1.208 235 P CA 0.208 63.276 63.100 -0.054 0.000 0.777 235 P CB 0.494 32.165 31.700 -0.049 0.000 0.875 236 A N 2.013 124.899 122.820 0.110 0.000 2.024 236 A HA -0.208 4.114 4.320 0.004 0.000 0.220 236 A C 2.185 179.800 177.584 0.052 0.000 1.164 236 A CA 2.262 54.440 52.037 0.236 0.000 0.643 236 A CB -1.690 17.379 19.000 0.115 0.000 0.806 236 A HN 0.634 nan 8.150 nan 0.000 0.451 237 S N -0.292 115.394 115.700 -0.022 0.000 2.399 237 S HA -0.207 4.266 4.470 0.004 0.000 0.231 237 S C 1.985 176.531 174.600 -0.090 0.000 1.022 237 S CA 1.449 59.616 58.200 -0.055 0.000 0.983 237 S CB -0.321 62.860 63.200 -0.032 0.000 0.803 237 S HN 0.540 nan 8.310 nan 0.000 0.480 238 R N 1.040 121.446 120.500 -0.157 0.000 2.073 238 R HA -0.000 4.342 4.340 0.004 0.000 0.229 238 R C 2.302 178.480 176.300 -0.204 0.000 1.120 238 R CA 1.714 57.694 56.100 -0.200 0.000 0.967 238 R CB -0.866 29.265 30.300 -0.282 0.000 0.862 238 R HN 0.601 nan 8.270 nan 0.000 0.436 239 H N -0.550 118.479 119.070 -0.069 0.000 2.319 239 H HA -0.093 4.465 4.556 0.004 0.000 0.299 239 H C 2.042 177.287 175.328 -0.139 0.000 1.092 239 H CA 1.925 57.919 56.048 -0.090 0.000 1.302 239 H CB -0.379 29.321 29.762 -0.103 0.000 1.373 239 H HN 0.086 nan 8.280 nan 0.000 0.497 240 V N 1.304 121.152 119.914 -0.110 0.000 2.307 240 V HA -0.235 3.887 4.120 0.004 0.000 0.245 240 V C 2.760 178.801 176.094 -0.088 0.000 1.045 240 V CA 1.890 64.013 62.300 -0.296 0.000 1.024 240 V CB -0.586 30.916 31.823 -0.535 0.000 0.651 240 V HN 0.406 nan 8.190 nan 0.000 0.449 241 Q N -0.004 119.768 119.800 -0.046 0.000 2.045 241 Q HA -0.226 4.116 4.340 0.004 0.000 0.206 241 Q C 2.284 178.317 176.000 0.055 0.000 0.991 241 Q CA 2.633 58.442 55.803 0.010 0.000 0.851 241 Q CB -0.269 28.471 28.738 0.002 0.000 0.911 241 Q HN 0.450 nan 8.270 nan 0.000 0.418 242 V N 1.261 121.215 119.914 0.066 0.000 2.287 242 V HA -0.304 3.818 4.120 0.004 0.000 0.248 242 V C 2.491 178.687 176.094 0.170 0.000 1.053 242 V CA 1.960 64.344 62.300 0.141 0.000 1.027 242 V CB -1.089 30.799 31.823 0.109 0.000 0.646 242 V HN 0.582 nan 8.190 nan 0.000 0.447 243 A N -0.843 122.067 122.820 0.150 0.000 1.877 243 A HA -0.271 4.051 4.320 0.004 0.000 0.216 243 A C 2.170 179.976 177.584 0.369 0.000 1.186 243 A CA 2.048 54.241 52.037 0.261 0.000 0.620 243 A CB -0.516 18.561 19.000 0.130 0.000 0.822 243 A HN 0.617 nan 8.150 nan 0.000 0.443 244 E N -1.022 119.328 120.200 0.249 0.000 2.208 244 E HA -0.106 4.246 4.350 0.004 0.000 0.193 244 E C 2.028 178.681 176.600 0.088 0.000 0.988 244 E CA 0.833 57.362 56.400 0.214 0.000 0.828 244 E CB -0.119 29.693 29.700 0.187 0.000 0.763 244 E HN 0.490 nan 8.360 nan 0.000 0.478 245 M N 0.053 119.664 119.600 0.018 0.000 2.132 245 M HA -0.127 4.355 4.480 0.004 0.000 0.263 245 M C 2.337 178.575 176.300 -0.104 0.000 1.065 245 M CA 1.062 56.265 55.300 -0.162 0.000 1.122 245 M CB -0.613 31.725 32.600 -0.437 0.000 1.365 245 M HN 0.071 nan 8.290 nan 0.000 0.411 246 V N 0.292 120.243 119.914 0.063 0.000 2.307 246 V HA -0.232 3.891 4.120 0.004 0.000 0.245 246 V C 2.389 178.501 176.094 0.029 0.000 1.045 246 V CA 1.477 63.847 62.300 0.117 0.000 1.024 246 V CB -0.594 31.376 31.823 0.244 0.000 0.651 246 V HN 0.282 nan 8.190 nan 0.000 0.449 247 I N -0.124 120.441 120.570 -0.008 0.000 2.315 247 I HA -0.143 4.029 4.170 0.004 0.000 0.248 247 I C 2.418 178.450 176.117 -0.141 0.000 1.117 247 I CA 1.545 62.707 61.300 -0.230 0.000 1.404 247 I CB -0.390 37.319 38.000 -0.485 0.000 1.071 247 I HN 0.266 nan 8.210 nan 0.000 0.419 248 E N 0.662 120.823 120.200 -0.065 0.000 2.028 248 E HA -0.290 4.063 4.350 0.004 0.000 0.191 248 E C 2.158 178.723 176.600 -0.057 0.000 0.988 248 E CA 1.537 57.907 56.400 -0.050 0.000 0.799 248 E CB -0.558 29.131 29.700 -0.020 0.000 0.755 248 E HN 0.564 nan 8.360 nan 0.000 0.447 249 K N 1.112 121.476 120.400 -0.061 0.000 2.044 249 K HA -0.159 4.163 4.320 0.004 0.000 0.210 249 K C 2.131 178.722 176.600 -0.016 0.000 1.049 249 K CA 1.775 58.039 56.287 -0.037 0.000 0.927 249 K CB -0.242 32.240 32.500 -0.030 0.000 0.713 249 K HN 0.054 nan 8.250 nan 0.000 0.443 250 A N 1.445 124.247 122.820 -0.030 0.000 1.883 250 A HA -0.203 4.119 4.320 0.004 0.000 0.217 250 A C 2.022 179.567 177.584 -0.064 0.000 1.186 250 A CA 1.969 53.982 52.037 -0.040 0.000 0.624 250 A CB -0.522 18.435 19.000 -0.072 0.000 0.822 250 A HN 0.405 nan 8.150 nan 0.000 0.444 251 K N -1.277 119.058 120.400 -0.107 0.000 2.147 251 K HA -0.114 4.208 4.320 0.004 0.000 0.205 251 K C 2.227 178.783 176.600 -0.074 0.000 1.049 251 K CA 1.098 57.297 56.287 -0.146 0.000 0.936 251 K CB -0.139 32.217 32.500 -0.240 0.000 0.722 251 K HN 0.137 nan 8.250 nan 0.000 0.446 252 R N 1.021 121.508 120.500 -0.022 0.000 2.115 252 R HA 0.016 4.358 4.340 0.004 0.000 0.230 252 R C 2.111 178.482 176.300 0.118 0.000 1.111 252 R CA 0.937 57.066 56.100 0.048 0.000 0.976 252 R CB -0.633 29.686 30.300 0.031 0.000 0.870 252 R HN 0.206 nan 8.270 nan 0.000 0.445 253 L N -0.695 120.569 121.223 0.068 0.000 2.131 253 L HA -0.055 4.288 4.340 0.004 0.000 0.206 253 L C 2.125 179.049 176.870 0.091 0.000 1.087 253 L CA 0.588 55.481 54.840 0.089 0.000 0.767 253 L CB -0.373 41.725 42.059 0.065 0.000 0.917 253 L HN -0.080 nan 8.230 nan 0.000 0.441 254 V N 0.039 119.970 119.914 0.029 0.000 2.594 254 V HA -0.254 3.868 4.120 0.004 0.000 0.253 254 V C 2.251 178.352 176.094 0.012 0.000 1.069 254 V CA 1.582 63.882 62.300 0.000 0.000 1.082 254 V CB -0.421 31.371 31.823 -0.052 0.000 0.680 254 V HN 0.450 nan 8.190 nan 0.000 0.469 255 E N -1.088 119.131 120.200 0.032 0.000 2.268 255 E HA -0.141 4.212 4.350 0.004 0.000 0.195 255 E C 1.423 178.008 176.600 -0.024 0.000 0.995 255 E CA 0.625 57.028 56.400 0.004 0.000 0.836 255 E CB -0.059 29.650 29.700 0.016 0.000 0.763 255 E HN 0.713 nan 8.360 nan 0.000 0.491 256 H N 0.379 119.451 119.070 0.003 0.000 2.537 256 H HA 0.164 4.722 4.556 0.004 0.000 0.295 256 H C -0.226 175.105 175.328 0.005 0.000 1.054 256 H CA 0.071 56.128 56.048 0.016 0.000 1.156 256 H CB 0.163 29.952 29.762 0.046 0.000 1.468 256 H HN 0.023 nan 8.280 nan 0.000 0.551 257 K N 0.709 121.146 120.400 0.062 0.000 3.096 257 K HA -0.192 4.130 4.320 0.004 0.000 0.266 257 K C -0.200 176.415 176.600 0.026 0.000 1.043 257 K CA 0.448 56.750 56.287 0.025 0.000 0.758 257 K CB -0.862 31.644 32.500 0.011 0.000 1.260 257 K HN 0.196 nan 8.250 nan 0.000 0.481 258 K N 0.992 121.410 120.400 0.030 0.000 2.156 258 K HA 0.222 4.544 4.320 0.004 0.000 0.254 258 K C -0.653 175.939 176.600 -0.013 0.000 0.950 258 K CA -0.702 55.589 56.287 0.006 0.000 0.849 258 K CB 1.008 33.512 32.500 0.008 0.000 1.100 258 K HN 0.005 nan 8.250 nan 0.000 0.434 259 D N 2.149 122.535 120.400 -0.024 0.000 2.393 259 D HA 0.133 4.776 4.640 0.004 0.000 0.232 259 D C -0.760 175.523 176.300 -0.028 0.000 1.192 259 D CA -0.090 53.891 54.000 -0.032 0.000 0.882 259 D CB 0.833 41.610 40.800 -0.038 0.000 1.038 259 D HN 0.046 nan 8.370 nan 0.000 0.499 260 V N 3.929 123.827 119.914 -0.027 0.000 2.427 260 V HA 0.406 4.529 4.120 0.004 0.000 0.286 260 V C 0.561 176.647 176.094 -0.013 0.000 1.034 260 V CA -0.711 61.579 62.300 -0.016 0.000 0.893 260 V CB 1.556 33.368 31.823 -0.017 0.000 0.982 260 V HN 0.307 nan 8.190 nan 0.000 0.452 261 I N 5.699 126.273 120.570 0.006 0.000 2.406 261 I HA 0.491 4.663 4.170 0.004 0.000 0.290 261 I C -0.556 175.590 176.117 0.049 0.000 0.999 261 I CA -0.293 61.020 61.300 0.021 0.000 1.124 261 I CB 1.740 39.755 38.000 0.024 0.000 1.289 261 I HN 0.415 nan 8.210 nan 0.000 0.441 262 I N 7.135 127.747 120.570 0.070 0.000 2.354 262 I HA 0.323 4.495 4.170 0.004 0.000 0.286 262 I C -0.490 175.709 176.117 0.138 0.000 1.007 262 I CA -0.493 60.878 61.300 0.118 0.000 1.167 262 I CB 1.103 39.200 38.000 0.162 0.000 1.320 262 I HN 0.318 nan 8.210 nan 0.000 0.458 263 L N 7.011 128.303 121.223 0.115 0.000 2.260 263 L HA 0.365 4.708 4.340 0.004 0.000 0.289 263 L C -0.518 176.415 176.870 0.104 0.000 1.057 263 L CA -0.562 54.340 54.840 0.104 0.000 0.811 263 L CB 1.000 43.103 42.059 0.073 0.000 1.184 263 L HN 0.420 nan 8.230 nan 0.000 0.429 264 L N 3.793 125.078 121.223 0.104 0.000 2.280 264 L HA 0.390 4.732 4.340 0.004 0.000 0.287 264 L C -0.248 176.618 176.870 -0.008 0.000 1.023 264 L CA -0.055 54.817 54.840 0.054 0.000 0.819 264 L CB 1.149 43.236 42.059 0.047 0.000 1.212 264 L HN 0.381 nan 8.230 nan 0.000 0.420 265 D N 3.910 124.301 120.400 -0.015 0.000 2.338 265 D HA 0.218 4.860 4.640 0.004 0.000 0.255 265 D C -0.151 176.100 176.300 -0.081 0.000 1.237 265 D CA 0.923 54.901 54.000 -0.038 0.000 0.883 265 D CB 0.421 41.211 40.800 -0.017 0.000 1.087 265 D HN 0.791 nan 8.370 nan 0.000 0.485 266 S N 2.584 118.218 115.700 -0.110 0.000 3.388 266 S HA -0.273 4.199 4.470 0.004 0.000 0.569 266 S C 0.996 175.454 174.600 -0.237 0.000 0.676 266 S CA 0.057 58.159 58.200 -0.163 0.000 1.373 266 S CB -1.482 61.636 63.200 -0.136 0.000 1.106 266 S HN 0.496 nan 8.310 nan 0.000 0.833 267 I N 3.618 123.980 120.570 -0.346 0.000 2.335 267 I HA -0.098 4.074 4.170 0.004 0.000 0.251 267 I C 2.551 178.420 176.117 -0.413 0.000 1.129 267 I CA 2.724 63.716 61.300 -0.513 0.000 1.402 267 I CB -0.761 36.682 38.000 -0.928 0.000 1.069 267 I HN 1.133 nan 8.210 nan 0.000 0.424 268 T N -1.099 113.268 114.554 -0.312 0.000 2.812 268 T HA -0.147 4.205 4.350 0.004 0.000 0.264 268 T C 2.199 176.813 174.700 -0.143 0.000 1.042 268 T CA 0.847 62.829 62.100 -0.197 0.000 1.140 268 T CB -0.237 68.554 68.868 -0.128 0.000 0.870 268 T HN 0.194 nan 8.240 nan 0.000 0.445 269 R N 0.710 121.116 120.500 -0.157 0.000 2.081 269 R HA 0.101 4.443 4.340 0.004 0.000 0.235 269 R C 2.425 178.617 176.300 -0.179 0.000 1.131 269 R CA 1.010 57.009 56.100 -0.169 0.000 0.960 269 R CB -1.622 28.571 30.300 -0.178 0.000 0.856 269 R HN 0.451 nan 8.270 nan 0.000 0.436 270 L N 0.745 121.868 121.223 -0.166 0.000 2.012 270 L HA -0.107 4.236 4.340 0.004 0.000 0.210 270 L C 2.134 179.027 176.870 0.038 0.000 1.073 270 L CA 2.202 56.977 54.840 -0.108 0.000 0.748 270 L CB -0.985 40.966 42.059 -0.180 0.000 0.891 270 L HN 0.187 nan 8.230 nan 0.000 0.431 271 A N -0.359 122.469 122.820 0.013 0.000 1.892 271 A HA -0.240 4.083 4.320 0.004 0.000 0.218 271 A C 2.316 179.964 177.584 0.106 0.000 1.188 271 A CA 1.893 53.995 52.037 0.108 0.000 0.631 271 A CB -0.567 18.473 19.000 0.066 0.000 0.822 271 A HN 0.485 nan 8.150 nan 0.000 0.447 272 R N -0.351 120.160 120.500 0.018 0.000 2.083 272 R HA -0.121 4.222 4.340 0.004 0.000 0.237 272 R C 2.469 178.774 176.300 0.009 0.000 1.137 272 R CA 1.506 57.609 56.100 0.004 0.000 0.951 272 R CB -1.394 28.877 30.300 -0.049 0.000 0.851 272 R HN 0.541 nan 8.270 nan 0.000 0.434 273 A N 0.737 123.530 122.820 -0.045 0.000 1.892 273 A HA -0.212 4.110 4.320 0.004 0.000 0.218 273 A C 2.080 179.652 177.584 -0.020 0.000 1.188 273 A CA 1.437 53.444 52.037 -0.050 0.000 0.631 273 A CB -0.890 18.052 19.000 -0.098 0.000 0.822 273 A HN 0.310 nan 8.150 nan 0.000 0.447 274 Y N -0.020 120.297 120.300 0.029 0.000 2.274 274 Y HA -0.184 4.368 4.550 0.003 0.000 0.290 274 Y C 2.363 178.292 175.900 0.048 0.000 1.145 274 Y CA 1.665 59.793 58.100 0.046 0.000 1.203 274 Y CB -0.454 38.036 38.460 0.051 0.000 0.984 274 Y HN 0.524 nan 8.280 nan 0.000 0.533 275 N N -0.693 118.120 118.700 0.187 0.000 2.459 275 N HA -0.122 4.621 4.740 0.004 0.000 0.181 275 N C 1.673 177.237 175.510 0.091 0.000 1.046 275 N CA 1.512 54.637 53.050 0.126 0.000 0.904 275 N CB -0.149 38.394 38.487 0.093 0.000 0.964 275 N HN 0.357 nan 8.380 nan 0.000 0.444 276 T N -3.642 110.959 114.554 0.077 0.000 3.014 276 T HA 0.149 4.501 4.350 0.004 0.000 0.250 276 T C 1.606 176.342 174.700 0.061 0.000 1.060 276 T CA 0.350 62.485 62.100 0.059 0.000 1.040 276 T CB -0.227 68.668 68.868 0.046 0.000 0.971 276 T HN -0.096 nan 8.240 nan 0.000 0.497 277 V N 1.327 121.283 119.914 0.070 0.000 2.500 277 V HA 0.226 4.348 4.120 0.004 0.000 0.243 277 V C 1.354 177.505 176.094 0.095 0.000 1.039 277 V CA 0.358 62.698 62.300 0.067 0.000 1.053 277 V CB 0.076 31.918 31.823 0.032 0.000 0.695 277 V HN 0.352 nan 8.190 nan 0.000 0.463 278 V N 3.185 123.180 119.914 0.135 0.000 2.485 278 V HA 0.134 4.256 4.120 0.004 0.000 0.287 278 V C -1.880 174.267 176.094 0.088 0.000 1.022 278 V CA -1.193 61.184 62.300 0.129 0.000 1.067 278 V CB 0.411 32.327 31.823 0.154 0.000 0.967 278 V HN 0.401 nan 8.190 nan 0.000 0.479 279 P HA 0.221 nan 4.420 nan 0.000 0.269 279 P C 0.102 177.431 177.300 0.049 0.000 1.215 279 P CA -0.082 63.050 63.100 0.054 0.000 0.780 279 P CB 0.446 32.174 31.700 0.047 0.000 0.898 285 L N 1.986 123.218 121.223 0.016 0.000 2.275 285 L HA 0.567 4.909 4.340 0.004 0.000 0.288 285 L C 1.701 178.582 176.870 0.019 0.000 1.046 285 L CA 0.245 55.097 54.840 0.020 0.000 0.805 285 L CB 1.929 44.000 42.059 0.020 0.000 1.193 285 L HN 0.648 nan 8.230 nan 0.000 0.426 286 T N -1.509 113.058 114.554 0.021 0.000 2.942 286 T HA 0.129 4.482 4.350 0.004 0.000 0.265 286 T C 1.009 175.723 174.700 0.023 0.000 1.062 286 T CA 0.623 62.736 62.100 0.021 0.000 1.139 286 T CB 0.061 68.943 68.868 0.023 0.000 0.883 286 T HN 0.778 nan 8.240 nan 0.000 0.468 287 G N -0.941 107.875 108.800 0.026 0.000 4.003 287 G HA2 0.483 4.446 3.960 0.004 0.000 0.234 287 G HA3 0.483 4.446 3.960 0.004 0.000 0.234 287 G C 0.562 175.477 174.900 0.025 0.000 3.841 287 G CA 0.001 45.115 45.100 0.024 0.000 0.584 287 G HN 0.936 nan 8.290 nan 0.000 0.240 288 G N -0.877 107.938 108.800 0.025 0.000 2.475 288 G HA2 0.018 3.981 3.960 0.004 0.000 0.209 288 G HA3 0.018 3.981 3.960 0.004 0.000 0.209 288 G C 0.850 175.770 174.900 0.032 0.000 1.127 288 G CA 0.584 45.699 45.100 0.026 0.000 0.681 288 G HN 2.081 nan 8.290 nan 0.000 0.517 289 V N 2.139 122.075 119.914 0.038 0.000 2.432 289 V HA 0.619 4.741 4.120 0.004 0.000 0.275 289 V C 0.057 176.176 176.094 0.042 0.000 1.043 289 V CA -0.006 62.322 62.300 0.047 0.000 0.925 289 V CB 1.459 33.317 31.823 0.058 0.000 0.985 289 V HN 0.502 nan 8.190 nan 0.000 0.466 290 D N 5.466 125.893 120.400 0.046 0.000 2.383 290 D HA 0.341 4.984 4.640 0.004 0.000 0.252 290 D C 1.043 177.367 176.300 0.040 0.000 1.166 290 D CA 0.628 54.653 54.000 0.041 0.000 0.879 290 D CB 1.817 42.645 40.800 0.046 0.000 1.164 290 D HN 0.797 nan 8.370 nan 0.000 0.462 291 A N 5.098 127.934 122.820 0.026 0.000 1.859 291 A HA -0.287 4.035 4.320 0.004 0.000 0.217 291 A C 1.908 179.502 177.584 0.017 0.000 1.198 291 A CA 1.918 53.964 52.037 0.016 0.000 0.629 291 A CB -0.820 18.182 19.000 0.003 0.000 0.830 291 A HN 0.813 nan 8.150 nan 0.000 0.446 292 N N 0.834 119.543 118.700 0.016 0.000 2.520 292 N HA -0.016 4.726 4.740 0.004 0.000 0.185 292 N C 1.533 177.078 175.510 0.057 0.000 1.068 292 N CA 1.512 54.572 53.050 0.017 0.000 0.911 292 N CB -0.418 38.071 38.487 0.004 0.000 0.961 292 N HN 0.388 nan 8.380 nan 0.000 0.446 293 A N 1.118 123.976 122.820 0.064 0.000 1.969 293 A HA 0.039 4.362 4.320 0.004 0.000 0.218 293 A C 2.414 180.043 177.584 0.074 0.000 1.169 293 A CA 0.541 52.631 52.037 0.088 0.000 0.635 293 A CB -0.582 18.478 19.000 0.100 0.000 0.810 293 A HN 0.339 nan 8.150 nan 0.000 0.445 294 L N -1.193 120.070 121.223 0.067 0.000 2.362 294 L HA -0.174 4.169 4.340 0.004 0.000 0.219 294 L C 2.404 179.293 176.870 0.032 0.000 1.134 294 L CA 1.073 55.948 54.840 0.058 0.000 0.807 294 L CB -0.646 41.435 42.059 0.037 0.000 0.927 294 L HN 0.654 nan 8.230 nan 0.000 0.447 295 H N 0.509 119.534 119.070 -0.075 0.000 2.265 295 H HA -0.208 4.350 4.556 0.004 0.000 0.295 295 H C 2.350 177.612 175.328 -0.110 0.000 1.084 295 H CA 1.566 57.565 56.048 -0.081 0.000 1.261 295 H CB 0.294 30.021 29.762 -0.058 0.000 1.360 295 H HN 0.186 nan 8.280 nan 0.000 0.487 296 R N -0.204 120.096 120.500 -0.333 0.000 2.080 296 R HA -0.112 4.231 4.340 0.004 0.000 0.236 296 R C -0.460 175.587 176.300 -0.422 0.000 1.137 296 R CA 1.561 57.316 56.100 -0.575 0.000 0.943 296 R CB -1.816 27.873 30.300 -1.018 0.000 0.846 296 R HN 0.483 nan 8.270 nan 0.000 0.431 297 P HA -0.142 nan 4.420 nan 0.000 0.217 297 P C 1.048 178.534 177.300 0.311 0.000 1.148 297 P CA 1.453 64.591 63.100 0.063 0.000 0.828 297 P CB -0.090 31.733 31.700 0.205 0.000 0.783 298 K N -0.830 119.657 120.400 0.145 0.000 2.076 298 K HA -0.026 4.297 4.320 0.004 0.000 0.204 298 K C 2.266 178.960 176.600 0.156 0.000 1.051 298 K CA 0.627 56.981 56.287 0.112 0.000 0.949 298 K CB -0.298 32.154 32.500 -0.080 0.000 0.726 298 K HN 0.028 nan 8.250 nan 0.000 0.443 299 R N 0.502 121.015 120.500 0.021 0.000 2.096 299 R HA -0.161 4.181 4.340 0.004 0.000 0.240 299 R C 2.208 178.591 176.300 0.137 0.000 1.139 299 R CA 1.522 57.625 56.100 0.005 0.000 0.952 299 R CB -0.576 29.631 30.300 -0.155 0.000 0.854 299 R HN 0.205 nan 8.270 nan 0.000 0.436 300 F N -0.127 119.866 119.950 0.073 0.000 2.102 300 F HA -0.221 4.308 4.527 0.004 0.000 0.298 300 F C 2.191 178.135 175.800 0.240 0.000 1.105 300 F CA 1.528 59.613 58.000 0.142 0.000 1.239 300 F CB -0.474 38.625 39.000 0.164 0.000 0.991 300 F HN -0.025 nan 8.300 nan 0.000 0.474 301 F N 0.440 120.673 119.950 0.470 0.000 2.171 301 F HA -0.083 4.446 4.527 0.004 0.000 0.300 301 F C 2.414 178.306 175.800 0.155 0.000 1.090 301 F CA 0.934 59.140 58.000 0.343 0.000 1.293 301 F CB -0.602 38.665 39.000 0.446 0.000 1.013 301 F HN 0.055 nan 8.300 nan 0.000 0.486 302 G N -0.565 108.350 108.800 0.191 0.000 2.470 302 G HA2 -0.218 3.745 3.960 0.004 0.000 0.220 302 G HA3 -0.218 3.745 3.960 0.004 0.000 0.220 302 G C 1.714 176.585 174.900 -0.049 0.000 1.121 302 G CA 0.625 45.742 45.100 0.027 0.000 0.766 302 G HN 0.486 nan 8.290 nan 0.000 0.553 303 A N 1.064 123.846 122.820 -0.063 0.000 1.933 303 A HA 0.409 4.731 4.320 0.004 0.000 0.218 303 A C 1.972 179.465 177.584 -0.152 0.000 1.175 303 A CA 1.208 53.160 52.037 -0.141 0.000 0.628 303 A CB -0.764 18.101 19.000 -0.225 0.000 0.814 303 A HN 1.092 nan 8.150 nan 0.000 0.444 304 A N 0.965 123.689 122.820 -0.159 0.000 2.550 304 A HA 0.355 4.677 4.320 0.004 0.000 0.263 304 A C 0.677 178.167 177.584 -0.157 0.000 1.065 304 A CA 0.814 52.745 52.037 -0.176 0.000 0.786 304 A CB -0.594 18.240 19.000 -0.276 0.000 0.985 304 A HN 0.810 nan 8.150 nan 0.000 0.518 305 R N 1.384 121.809 120.500 -0.125 0.000 2.716 305 R HA 0.516 4.858 4.340 0.004 0.000 0.271 305 R C -1.277 174.971 176.300 -0.086 0.000 1.028 305 R CA -0.852 55.186 56.100 -0.102 0.000 0.883 305 R CB 0.891 31.134 30.300 -0.095 0.000 1.250 305 R HN 0.550 nan 8.270 nan 0.000 0.465 306 N N 0.743 119.400 118.700 -0.072 0.000 2.400 306 N HA 0.302 5.044 4.740 0.004 0.000 0.288 306 N C -1.223 174.254 175.510 -0.054 0.000 1.024 306 N CA -0.621 52.392 53.050 -0.061 0.000 0.894 306 N CB 2.193 40.648 38.487 -0.054 0.000 1.173 306 N HN 0.462 nan 8.380 nan 0.000 0.487 307 V N 3.625 123.508 119.914 -0.052 0.000 2.461 307 V HA 0.111 4.233 4.120 0.004 0.000 0.275 307 V C 1.700 177.772 176.094 -0.036 0.000 1.047 307 V CA -0.389 61.884 62.300 -0.046 0.000 0.955 307 V CB 0.924 32.718 31.823 -0.049 0.000 0.988 307 V HN 0.921 nan 8.190 nan 0.000 0.471 308 E N 4.029 124.210 120.200 -0.032 0.000 2.086 308 E HA -0.237 4.115 4.350 0.004 0.000 0.200 308 E C 1.374 177.960 176.600 -0.023 0.000 1.012 308 E CA 1.906 58.291 56.400 -0.025 0.000 0.812 308 E CB 0.185 29.872 29.700 -0.022 0.000 0.743 308 E HN 0.849 nan 8.360 nan 0.000 0.453 309 E N -0.042 120.143 120.200 -0.024 0.000 2.335 309 E HA 0.207 4.560 4.350 0.004 0.000 0.191 309 E C 0.071 176.658 176.600 -0.022 0.000 1.077 309 E CA 0.423 56.809 56.400 -0.022 0.000 1.010 309 E CB 0.478 30.165 29.700 -0.021 0.000 1.141 309 E HN 0.298 nan 8.360 nan 0.000 0.452 310 G N -0.327 108.459 108.800 -0.023 0.000 3.326 310 G HA2 0.358 4.321 3.960 0.004 0.000 0.681 310 G HA3 0.358 4.321 3.960 0.004 0.000 0.681 310 G C 0.145 175.032 174.900 -0.023 0.000 1.255 310 G CA -0.178 44.910 45.100 -0.020 0.000 0.976 310 G HN 0.842 nan 8.290 nan 0.000 0.563 311 G N -0.031 108.756 108.800 -0.023 0.000 2.795 311 G HA2 0.498 4.460 3.960 0.004 0.000 0.664 311 G HA3 0.498 4.460 3.960 0.004 0.000 0.664 311 G C 0.117 174.994 174.900 -0.039 0.000 1.381 311 G CA 0.579 45.662 45.100 -0.027 0.000 0.853 311 G HN 2.915 nan 8.290 nan 0.000 0.545 312 S N -1.652 114.022 115.700 -0.044 0.000 2.535 312 S HA 0.626 5.098 4.470 0.004 0.000 0.272 312 S C -1.109 173.455 174.600 -0.060 0.000 1.149 312 S CA -0.335 57.832 58.200 -0.056 0.000 0.888 312 S CB 1.964 65.130 63.200 -0.057 0.000 1.110 312 S HN 2.161 nan 8.310 nan 0.000 0.463 313 L N 2.836 124.014 121.223 -0.075 0.000 2.283 313 L HA 0.667 5.010 4.340 0.004 0.000 0.281 313 L C 0.105 176.928 176.870 -0.078 0.000 1.033 313 L CA 0.239 55.031 54.840 -0.080 0.000 0.848 313 L CB 0.762 42.754 42.059 -0.112 0.000 1.226 313 L HN 1.009 nan 8.230 nan 0.000 0.429 314 T N 5.221 119.742 114.554 -0.055 0.000 2.837 314 T HA 0.670 5.022 4.350 0.004 0.000 0.285 314 T C -0.264 174.432 174.700 -0.007 0.000 0.984 314 T CA -0.450 61.624 62.100 -0.044 0.000 1.049 314 T CB 0.440 69.285 68.868 -0.038 0.000 0.947 314 T HN 0.495 nan 8.240 nan 0.000 0.472 315 I N 5.257 125.832 120.570 0.008 0.000 2.468 315 I HA 0.358 4.531 4.170 0.004 0.000 0.285 315 I C -0.794 175.433 176.117 0.182 0.000 1.039 315 I CA -1.114 60.258 61.300 0.120 0.000 1.074 315 I CB 1.824 39.942 38.000 0.197 0.000 1.228 315 I HN 0.504 nan 8.210 nan 0.000 0.436 316 I N 5.496 126.176 120.570 0.183 0.000 2.312 316 I HA 0.583 4.755 4.170 0.004 0.000 0.290 316 I C 0.441 176.677 176.117 0.199 0.000 1.008 316 I CA -0.422 60.990 61.300 0.187 0.000 1.226 316 I CB 1.117 39.184 38.000 0.112 0.000 1.371 316 I HN 0.561 nan 8.210 nan 0.000 0.468 317 A N 4.771 127.722 122.820 0.219 0.000 2.401 317 A HA 0.823 5.145 4.320 0.004 0.000 0.310 317 A C -0.021 177.533 177.584 -0.050 0.000 1.075 317 A CA -0.536 51.527 52.037 0.042 0.000 0.746 317 A CB 1.338 20.277 19.000 -0.103 0.000 1.277 317 A HN 0.696 nan 8.150 nan 0.000 0.425 318 T N -0.377 114.120 114.554 -0.095 0.000 2.799 318 T HA 0.680 5.032 4.350 0.004 0.000 0.286 318 T C -0.071 174.533 174.700 -0.160 0.000 0.973 318 T CA 0.052 62.093 62.100 -0.099 0.000 1.035 318 T CB 1.346 70.174 68.868 -0.067 0.000 0.932 318 T HN 1.532 nan 8.240 nan 0.000 0.469 319 A N 4.959 127.704 122.820 -0.126 0.000 2.249 319 A HA 0.643 4.965 4.320 0.004 0.000 0.314 319 A C 0.195 177.709 177.584 -0.116 0.000 1.290 319 A CA -0.953 51.025 52.037 -0.099 0.000 0.893 319 A CB 0.153 19.216 19.000 0.105 0.000 1.165 319 A HN 0.952 nan 8.150 nan 0.000 0.530 320 L N 3.038 124.188 121.223 -0.122 0.000 2.331 320 L HA 0.424 4.767 4.340 0.004 0.000 0.278 320 L C -0.350 176.421 176.870 -0.166 0.000 1.106 320 L CA -0.254 54.510 54.840 -0.127 0.000 0.824 320 L CB 0.736 42.736 42.059 -0.098 0.000 1.142 320 L HN 0.581 nan 8.230 nan 0.000 0.443 321 I N 1.480 121.935 120.570 -0.191 0.000 3.108 321 I HA 0.332 4.505 4.170 0.004 0.000 0.312 321 I C -0.269 175.772 176.117 -0.128 0.000 1.095 321 I CA -0.105 61.062 61.300 -0.222 0.000 1.000 321 I CB 1.724 39.507 38.000 -0.361 0.000 1.229 321 I HN 0.560 nan 8.210 nan 0.000 0.454 322 D N 1.784 122.122 120.400 -0.104 0.000 2.708 322 D HA -0.179 4.464 4.640 0.004 0.000 0.236 322 D C 1.119 177.388 176.300 -0.051 0.000 1.146 322 D CA 1.296 55.259 54.000 -0.063 0.000 0.662 322 D CB -1.190 39.578 40.800 -0.053 0.000 1.059 322 D HN 0.791 nan 8.370 nan 0.000 0.428 323 T N -4.036 110.487 114.554 -0.052 0.000 3.081 323 T HA 0.314 4.667 4.350 0.004 0.000 0.255 323 T C 1.652 176.331 174.700 -0.034 0.000 1.113 323 T CA 0.668 62.741 62.100 -0.045 0.000 1.082 323 T CB 0.537 69.375 68.868 -0.049 0.000 0.939 323 T HN 0.820 nan 8.240 nan 0.000 0.506 324 G N 0.781 109.563 108.800 -0.028 0.000 2.221 324 G HA2 -0.210 3.753 3.960 0.004 0.000 0.265 324 G HA3 -0.210 3.753 3.960 0.004 0.000 0.265 324 G C -0.002 174.888 174.900 -0.017 0.000 1.041 324 G CA 0.271 45.359 45.100 -0.020 0.000 0.807 324 G HN 0.909 nan 8.290 nan 0.000 0.502 325 S N -0.769 114.921 115.700 -0.017 0.000 2.552 325 S HA 0.579 5.051 4.470 0.004 0.000 0.314 325 S C 1.506 176.107 174.600 0.002 0.000 1.099 325 S CA -0.435 57.759 58.200 -0.010 0.000 1.070 325 S CB 0.880 64.070 63.200 -0.017 0.000 0.998 325 S HN 0.261 nan 8.310 nan 0.000 0.474 326 K N 3.554 123.959 120.400 0.008 0.000 2.026 326 K HA -0.143 4.179 4.320 0.004 0.000 0.208 326 K C 2.113 178.731 176.600 0.029 0.000 1.048 326 K CA 1.808 58.107 56.287 0.019 0.000 0.929 326 K CB -0.320 32.191 32.500 0.019 0.000 0.713 326 K HN 0.874 nan 8.250 nan 0.000 0.439 327 M N 0.387 120.002 119.600 0.024 0.000 2.358 327 M HA -0.110 4.372 4.480 0.004 0.000 0.264 327 M C 0.784 177.106 176.300 0.037 0.000 1.064 327 M CA 1.788 57.108 55.300 0.032 0.000 1.093 327 M CB -0.112 32.504 32.600 0.026 0.000 1.401 327 M HN -0.166 nan 8.290 nan 0.000 0.440 328 D N 1.123 121.536 120.400 0.022 0.000 2.144 328 D HA -0.113 4.530 4.640 0.004 0.000 0.200 328 D C 2.095 178.429 176.300 0.057 0.000 0.978 328 D CA 1.115 55.126 54.000 0.018 0.000 0.833 328 D CB -0.127 40.665 40.800 -0.013 0.000 0.961 328 D HN 0.483 nan 8.370 nan 0.000 0.470 329 E N 0.136 120.372 120.200 0.060 0.000 2.112 329 E HA -0.045 4.307 4.350 0.004 0.000 0.190 329 E C 2.392 179.079 176.600 0.145 0.000 0.979 329 E CA 0.134 56.596 56.400 0.103 0.000 0.814 329 E CB -0.149 29.592 29.700 0.068 0.000 0.762 329 E HN 0.133 nan 8.360 nan 0.000 0.460 330 V N 1.919 121.894 119.914 0.102 0.000 2.233 330 V HA -0.275 3.847 4.120 0.004 0.000 0.247 330 V C 2.481 178.652 176.094 0.127 0.000 1.050 330 V CA 1.638 63.995 62.300 0.096 0.000 1.010 330 V CB -0.565 31.299 31.823 0.069 0.000 0.637 330 V HN 0.201 nan 8.190 nan 0.000 0.444 331 I N -0.875 119.778 120.570 0.139 0.000 2.113 331 I HA -0.394 3.778 4.170 0.004 0.000 0.242 331 I C 2.442 178.721 176.117 0.270 0.000 1.057 331 I CA 2.612 64.032 61.300 0.199 0.000 1.314 331 I CB -0.558 37.517 38.000 0.125 0.000 1.022 331 I HN 0.414 nan 8.210 nan 0.000 0.408 332 Y N 1.711 122.067 120.300 0.092 0.000 2.181 332 Y HA -0.240 4.313 4.550 0.004 0.000 0.288 332 Y C 2.552 178.530 175.900 0.131 0.000 1.146 332 Y CA 1.618 59.768 58.100 0.084 0.000 1.164 332 Y CB -0.185 38.290 38.460 0.025 0.000 0.982 332 Y HN 0.149 nan 8.280 nan 0.000 0.515 333 E N 0.166 120.400 120.200 0.056 0.000 2.077 333 E HA -0.194 4.158 4.350 0.004 0.000 0.193 333 E C 1.984 178.553 176.600 -0.052 0.000 0.989 333 E CA 1.337 57.722 56.400 -0.024 0.000 0.800 333 E CB -0.173 29.563 29.700 0.060 0.000 0.746 333 E HN 0.620 nan 8.360 nan 0.000 0.452 334 E N -0.171 120.035 120.200 0.010 0.000 2.204 334 E HA -0.122 4.231 4.350 0.004 0.000 0.195 334 E C 1.494 177.997 176.600 -0.163 0.000 0.990 334 E CA 0.603 56.972 56.400 -0.051 0.000 0.821 334 E CB -0.151 29.534 29.700 -0.024 0.000 0.750 334 E HN 0.256 nan 8.360 nan 0.000 0.477 335 F N 0.884 120.759 119.950 -0.127 0.000 2.765 335 F HA 0.121 4.651 4.527 0.003 0.000 0.302 335 F C 1.029 176.742 175.800 -0.146 0.000 1.111 335 F CA 0.047 57.981 58.000 -0.110 0.000 1.359 335 F CB 0.336 39.245 39.000 -0.152 0.000 1.097 335 F HN -0.359 nan 8.300 nan 0.000 0.577 336 K N 0.294 120.630 120.400 -0.106 0.000 2.416 336 K HA 0.287 4.609 4.320 0.004 0.000 0.283 336 K C 1.132 177.712 176.600 -0.033 0.000 1.037 336 K CA 0.848 57.059 56.287 -0.126 0.000 0.995 336 K CB 0.308 32.717 32.500 -0.152 0.000 0.938 336 K HN 0.372 nan 8.250 nan 0.000 0.475 337 G N 2.048 110.855 108.800 0.012 0.000 2.176 337 G HA2 -0.321 3.642 3.960 0.004 0.000 0.253 337 G HA3 -0.321 3.642 3.960 0.004 0.000 0.253 337 G C 0.827 175.751 174.900 0.039 0.000 0.979 337 G CA 0.783 45.896 45.100 0.022 0.000 0.641 337 G HN 0.700 nan 8.290 nan 0.000 0.530 338 T N -1.574 113.034 114.554 0.091 0.000 3.009 338 T HA 0.453 4.805 4.350 0.004 0.000 0.258 338 T C 1.663 176.437 174.700 0.122 0.000 1.063 338 T CA 1.429 63.603 62.100 0.124 0.000 1.139 338 T CB 0.263 69.258 68.868 0.211 0.000 0.890 338 T HN 1.368 nan 8.240 nan 0.000 0.471 339 G N 1.504 110.422 108.800 0.196 0.000 2.547 339 G HA2 0.436 4.399 3.960 0.004 0.000 0.291 339 G HA3 0.436 4.399 3.960 0.004 0.000 0.291 339 G C 0.222 175.141 174.900 0.032 0.000 1.211 339 G CA -0.477 44.681 45.100 0.097 0.000 0.950 339 G HN 0.474 nan 8.290 nan 0.000 0.504 340 N N -1.628 117.069 118.700 -0.006 0.000 2.210 340 N HA 0.122 4.864 4.740 0.004 0.000 0.203 340 N C 0.512 176.032 175.510 0.017 0.000 1.175 340 N CA -0.129 52.919 53.050 -0.003 0.000 0.894 340 N CB 0.512 38.979 38.487 -0.033 0.000 1.041 340 N HN 0.451 nan 8.380 nan 0.000 0.506 341 M N 1.079 120.701 119.600 0.037 0.000 2.716 341 M HA 0.410 4.892 4.480 0.004 0.000 0.307 341 M C -1.782 174.574 176.300 0.092 0.000 1.223 341 M CA -0.380 54.953 55.300 0.054 0.000 0.871 341 M CB 2.430 35.056 32.600 0.043 0.000 1.739 341 M HN 0.230 nan 8.290 nan 0.000 0.475 342 E N 2.177 122.435 120.200 0.096 0.000 2.352 342 E HA 0.537 4.890 4.350 0.004 0.000 0.280 342 E C -2.199 174.466 176.600 0.108 0.000 0.930 342 E CA -1.011 55.454 56.400 0.107 0.000 0.765 342 E CB 2.359 32.153 29.700 0.156 0.000 1.219 342 E HN 0.541 nan 8.360 nan 0.000 0.434 343 L N 2.360 123.615 121.223 0.055 0.000 2.372 343 L HA 0.430 4.772 4.340 0.004 0.000 0.274 343 L C -1.627 175.251 176.870 0.014 0.000 0.988 343 L CA -0.441 54.446 54.840 0.077 0.000 0.833 343 L CB 1.133 43.226 42.059 0.057 0.000 1.236 343 L HN 0.639 nan 8.230 nan 0.000 0.410 344 H N 4.797 123.900 119.070 0.055 0.000 2.527 344 H HA 0.564 5.123 4.556 0.004 0.000 0.321 344 H C -0.517 174.839 175.328 0.047 0.000 1.087 344 H CA -0.138 55.940 56.048 0.051 0.000 1.337 344 H CB 1.079 30.873 29.762 0.053 0.000 1.440 344 H HN 0.502 nan 8.280 nan 0.000 0.490 345 L N 1.569 122.853 121.223 0.101 0.000 2.344 345 L HA 0.447 4.789 4.340 0.004 0.000 0.272 345 L C 0.304 177.223 176.870 0.082 0.000 1.035 345 L CA -0.699 54.193 54.840 0.086 0.000 0.807 345 L CB 1.677 43.767 42.059 0.050 0.000 1.237 345 L HN 0.525 nan 8.230 nan 0.000 0.442 346 S N 0.884 116.629 115.700 0.074 0.000 2.521 346 S HA 0.399 4.871 4.470 0.004 0.000 0.295 346 S C 0.589 175.210 174.600 0.035 0.000 1.098 346 S CA -0.680 57.552 58.200 0.053 0.000 0.999 346 S CB 1.956 65.188 63.200 0.053 0.000 1.034 346 S HN 0.667 nan 8.310 nan 0.000 0.483 347 R N 2.856 123.367 120.500 0.019 0.000 2.080 347 R HA -0.041 4.301 4.340 0.004 0.000 0.236 347 R C 1.982 178.282 176.300 -0.000 0.000 1.137 347 R CA 2.174 58.279 56.100 0.009 0.000 0.943 347 R CB -0.259 30.041 30.300 0.000 0.000 0.846 347 R HN 0.703 nan 8.270 nan 0.000 0.431 348 K N 0.075 120.473 120.400 -0.002 0.000 2.059 348 K HA -0.194 4.128 4.320 0.004 0.000 0.212 348 K C 1.998 178.584 176.600 -0.024 0.000 1.050 348 K CA 1.995 58.274 56.287 -0.012 0.000 0.927 348 K CB -0.272 32.223 32.500 -0.008 0.000 0.714 348 K HN 0.201 nan 8.250 nan 0.000 0.447 349 I N 0.436 120.999 120.570 -0.012 0.000 2.252 349 I HA -0.250 3.923 4.170 0.004 0.000 0.245 349 I C 2.472 178.541 176.117 -0.078 0.000 1.102 349 I CA 1.132 62.416 61.300 -0.026 0.000 1.385 349 I CB -0.435 37.573 38.000 0.014 0.000 1.064 349 I HN 0.168 nan 8.210 nan 0.000 0.414 350 A N 0.346 123.138 122.820 -0.046 0.000 1.930 350 A HA -0.182 4.140 4.320 0.004 0.000 0.217 350 A C 2.255 179.762 177.584 -0.127 0.000 1.175 350 A CA 1.372 53.362 52.037 -0.079 0.000 0.627 350 A CB -0.493 18.541 19.000 0.056 0.000 0.815 350 A HN 0.405 nan 8.150 nan 0.000 0.443 351 E N -0.450 119.707 120.200 -0.071 0.000 2.110 351 E HA -0.181 4.171 4.350 0.004 0.000 0.193 351 E C 1.505 178.050 176.600 -0.092 0.000 0.988 351 E CA 1.189 57.551 56.400 -0.062 0.000 0.804 351 E CB -0.093 29.586 29.700 -0.035 0.000 0.745 351 E HN 0.526 nan 8.360 nan 0.000 0.458 352 K N 0.635 120.970 120.400 -0.107 0.000 2.632 352 K HA -0.033 4.289 4.320 0.004 0.000 0.196 352 K C 0.039 176.532 176.600 -0.179 0.000 1.023 352 K CA 0.186 56.405 56.287 -0.112 0.000 1.098 352 K CB -0.118 32.329 32.500 -0.087 0.000 0.862 352 K HN 0.046 nan 8.250 nan 0.000 0.504 353 R N -2.097 118.246 120.500 -0.263 0.000 4.023 353 R HA -0.172 4.171 4.340 0.004 0.000 0.368 353 R C -0.612 175.264 176.300 -0.707 0.000 1.187 353 R CA 0.813 56.653 56.100 -0.433 0.000 1.089 353 R CB -2.194 27.980 30.300 -0.211 0.000 1.574 353 R HN 0.000 nan 8.270 nan 0.000 0.564 354 V N 2.060 121.657 119.914 -0.527 0.000 2.461 354 V HA 0.283 4.405 4.120 0.004 0.000 0.275 354 V C 0.641 176.456 176.094 -0.466 0.000 1.047 354 V CA 0.118 62.182 62.300 -0.393 0.000 0.955 354 V CB 0.690 32.414 31.823 -0.165 0.000 0.988 354 V HN 0.005 nan 8.190 nan 0.000 0.471 355 F N 4.564 124.528 119.950 0.023 0.000 2.363 355 F HA 0.537 5.066 4.527 0.004 0.000 0.332 355 F C -1.564 174.257 175.800 0.035 0.000 1.039 355 F CA -2.164 55.851 58.000 0.026 0.000 1.127 355 F CB -0.463 38.550 39.000 0.020 0.000 1.701 355 F HN 0.315 nan 8.300 nan 0.000 0.532 356 P HA -0.199 nan 4.420 nan 0.000 0.155 356 P C -0.592 176.813 177.300 0.175 0.000 0.868 356 P CA 0.620 63.839 63.100 0.198 0.000 0.997 356 P CB -0.904 30.884 31.700 0.147 0.000 1.332 357 A N 4.063 126.997 122.820 0.190 0.000 2.190 357 A HA 0.052 4.374 4.320 0.004 0.000 0.226 357 A C 0.930 178.587 177.584 0.121 0.000 1.402 357 A CA -0.109 52.009 52.037 0.135 0.000 1.288 357 A CB -0.936 18.146 19.000 0.137 0.000 0.833 357 A HN 0.497 nan 8.150 nan 0.000 0.564 358 I N 0.548 121.198 120.570 0.135 0.000 2.471 358 I HA 0.033 4.206 4.170 0.004 0.000 0.286 358 I C 0.119 176.329 176.117 0.156 0.000 1.079 358 I CA -0.278 61.111 61.300 0.147 0.000 1.398 358 I CB 0.866 38.965 38.000 0.165 0.000 1.403 358 I HN 0.172 nan 8.210 nan 0.000 0.530 359 D N 6.243 126.734 120.400 0.152 0.000 2.422 359 D HA -0.023 4.619 4.640 0.004 0.000 0.227 359 D C 0.744 177.141 176.300 0.161 0.000 1.190 359 D CA -0.088 53.994 54.000 0.137 0.000 0.905 359 D CB 0.339 41.194 40.800 0.092 0.000 1.034 359 D HN 0.420 nan 8.370 nan 0.000 0.507 360 Y N 4.309 124.654 120.300 0.075 0.000 2.139 360 Y HA -0.326 4.226 4.550 0.004 0.000 0.282 360 Y C 1.575 177.525 175.900 0.083 0.000 1.179 360 Y CA 1.878 60.030 58.100 0.087 0.000 1.161 360 Y CB 0.002 38.517 38.460 0.092 0.000 0.970 360 Y HN 0.391 nan 8.280 nan 0.000 0.511 361 N N -0.026 118.796 118.700 0.204 0.000 2.166 361 N HA -0.130 4.613 4.740 0.004 0.000 0.186 361 N C 1.560 177.092 175.510 0.037 0.000 1.019 361 N CA 1.665 54.803 53.050 0.147 0.000 0.856 361 N CB -0.295 38.256 38.487 0.107 0.000 0.993 361 N HN 0.418 nan 8.380 nan 0.000 0.426 362 R N -0.169 120.304 120.500 -0.045 0.000 2.297 362 R HA 0.248 4.590 4.340 0.004 0.000 0.197 362 R C 0.539 176.781 176.300 -0.097 0.000 0.943 362 R CA -0.008 55.984 56.100 -0.179 0.000 1.038 362 R CB 0.236 30.247 30.300 -0.482 0.000 0.957 362 R HN -0.012 nan 8.270 nan 0.000 0.484 363 S N -0.297 115.399 115.700 -0.007 0.000 2.661 363 S HA 0.617 5.089 4.470 0.004 0.000 0.265 363 S C 0.415 174.997 174.600 -0.030 0.000 1.225 363 S CA 0.201 58.427 58.200 0.044 0.000 0.986 363 S CB 1.418 64.603 63.200 -0.026 0.000 1.008 363 S HN 0.502 nan 8.310 nan 0.000 0.565 364 G N -0.071 108.716 108.800 -0.021 0.000 2.362 364 G HA2 0.296 4.259 3.960 0.004 0.000 0.656 364 G HA3 0.296 4.259 3.960 0.004 0.000 0.656 364 G C -0.687 174.220 174.900 0.011 0.000 1.376 364 G CA -0.321 44.759 45.100 -0.034 0.000 0.971 364 G HN 0.910 nan 8.290 nan 0.000 0.636 365 T N -0.393 114.163 114.554 0.004 0.000 2.863 365 T HA 0.713 5.065 4.350 0.004 0.000 0.285 365 T C 0.410 175.112 174.700 0.003 0.000 1.009 365 T CA -0.612 61.495 62.100 0.011 0.000 0.989 365 T CB 1.318 70.192 68.868 0.010 0.000 1.004 365 T HN 0.744 nan 8.240 nan 0.000 0.455 366 R N 3.017 123.518 120.500 0.003 0.000 2.679 366 R HA 0.150 4.492 4.340 0.004 0.000 0.268 366 R C 0.439 176.729 176.300 -0.015 0.000 1.044 366 R CA -0.244 55.851 56.100 -0.008 0.000 1.105 366 R CB 0.211 30.506 30.300 -0.008 0.000 0.989 366 R HN 0.773 nan 8.270 nan 0.000 0.447 367 K N 1.546 121.932 120.400 -0.022 0.000 3.071 367 K HA -0.260 4.063 4.320 0.004 0.000 0.262 367 K C 0.718 177.306 176.600 -0.021 0.000 0.977 367 K CA 0.889 57.161 56.287 -0.026 0.000 0.721 367 K CB -0.884 31.601 32.500 -0.026 0.000 1.293 367 K HN 0.717 nan 8.250 nan 0.000 0.475 368 E N 1.303 121.492 120.200 -0.018 0.000 2.114 368 E HA -0.239 4.113 4.350 0.004 0.000 0.199 368 E C 1.696 178.289 176.600 -0.011 0.000 1.008 368 E CA 1.854 58.248 56.400 -0.010 0.000 0.810 368 E CB 0.060 29.757 29.700 -0.005 0.000 0.739 368 E HN 0.510 nan 8.360 nan 0.000 0.456 369 E N 0.701 120.889 120.200 -0.021 0.000 2.510 369 E HA -0.190 4.162 4.350 0.004 0.000 0.202 369 E C 1.274 177.864 176.600 -0.016 0.000 1.072 369 E CA 0.764 57.152 56.400 -0.021 0.000 0.883 369 E CB -0.102 29.578 29.700 -0.034 0.000 0.818 369 E HN 0.419 nan 8.360 nan 0.000 0.548 370 L N -0.312 120.902 121.223 -0.015 0.000 2.766 370 L HA 0.244 4.586 4.340 0.004 0.000 0.242 370 L C 1.457 178.321 176.870 -0.011 0.000 1.136 370 L CA -0.049 54.783 54.840 -0.014 0.000 0.933 370 L CB 0.215 42.263 42.059 -0.019 0.000 1.241 370 L HN -0.001 nan 8.230 nan 0.000 0.522 371 L N -0.901 120.318 121.223 -0.006 0.000 2.966 371 L HA 0.251 4.594 4.340 0.004 0.000 0.262 371 L C 0.299 177.175 176.870 0.009 0.000 1.165 371 L CA 0.131 54.970 54.840 -0.001 0.000 0.978 371 L CB 0.814 42.872 42.059 -0.002 0.000 1.337 371 L HN 0.122 nan 8.230 nan 0.000 0.563 372 T N -2.944 111.616 114.554 0.010 0.000 2.933 372 T HA 0.466 4.818 4.350 0.004 0.000 0.305 372 T C 0.045 174.753 174.700 0.014 0.000 1.092 372 T CA -0.627 61.483 62.100 0.018 0.000 1.008 372 T CB 1.625 70.508 68.868 0.025 0.000 1.102 372 T HN 0.040 nan 8.240 nan 0.000 0.469 373 T N 0.550 115.115 114.554 0.018 0.000 2.855 373 T HA 0.149 4.502 4.350 0.004 0.000 0.314 373 T C 1.363 176.072 174.700 0.015 0.000 1.077 373 T CA -0.386 61.724 62.100 0.016 0.000 1.095 373 T CB 0.605 69.484 68.868 0.019 0.000 0.987 373 T HN 0.743 nan 8.240 nan 0.000 0.546 374 Q N 0.334 120.142 119.800 0.013 0.000 2.112 374 Q HA -0.215 4.128 4.340 0.004 0.000 0.206 374 Q C 2.148 178.159 176.000 0.018 0.000 0.987 374 Q CA 2.122 57.932 55.803 0.012 0.000 0.858 374 Q CB -0.106 28.639 28.738 0.011 0.000 0.905 374 Q HN 0.802 nan 8.270 nan 0.000 0.420 375 E N 0.320 120.531 120.200 0.019 0.000 2.015 375 E HA -0.198 4.155 4.350 0.004 0.000 0.191 375 E C 1.686 178.291 176.600 0.009 0.000 0.991 375 E CA 1.226 57.637 56.400 0.018 0.000 0.802 375 E CB -0.195 29.519 29.700 0.023 0.000 0.759 375 E HN 0.335 nan 8.360 nan 0.000 0.447 376 E N 0.309 120.518 120.200 0.015 0.000 2.048 376 E HA -0.285 4.068 4.350 0.004 0.000 0.202 376 E C 2.060 178.673 176.600 0.021 0.000 1.021 376 E CA 1.483 57.892 56.400 0.015 0.000 0.825 376 E CB -0.206 29.510 29.700 0.025 0.000 0.756 376 E HN 0.166 nan 8.360 nan 0.000 0.454 377 L N 1.175 122.418 121.223 0.033 0.000 1.990 377 L HA -0.265 4.077 4.340 0.004 0.000 0.213 377 L C 2.466 179.394 176.870 0.097 0.000 1.072 377 L CA 2.215 57.087 54.840 0.053 0.000 0.755 377 L CB -0.637 41.439 42.059 0.029 0.000 0.889 377 L HN 0.222 nan 8.230 nan 0.000 0.432 378 Q N -0.819 119.031 119.800 0.084 0.000 2.084 378 Q HA -0.237 4.106 4.340 0.004 0.000 0.202 378 Q C 2.308 178.334 176.000 0.044 0.000 0.978 378 Q CA 1.656 57.544 55.803 0.141 0.000 0.844 378 Q CB -0.149 28.646 28.738 0.095 0.000 0.898 378 Q HN 0.358 nan 8.270 nan 0.000 0.426 379 K N 0.496 120.852 120.400 -0.073 0.000 2.001 379 K HA -0.209 4.113 4.320 0.004 0.000 0.214 379 K C 2.015 178.464 176.600 -0.252 0.000 1.050 379 K CA 2.190 58.309 56.287 -0.280 0.000 0.934 379 K CB -0.327 32.043 32.500 -0.217 0.000 0.718 379 K HN 0.402 nan 8.250 nan 0.000 0.443 380 M N -1.104 118.469 119.600 -0.045 0.000 2.229 380 M HA -0.117 4.365 4.480 0.004 0.000 0.264 380 M C 2.274 178.666 176.300 0.154 0.000 1.063 380 M CA 1.332 56.669 55.300 0.061 0.000 1.114 380 M CB -1.004 31.675 32.600 0.131 0.000 1.387 380 M HN 0.312 nan 8.290 nan 0.000 0.420 381 W N 2.815 124.107 121.300 -0.013 0.000 2.318 381 W HA -0.226 4.436 4.660 0.004 0.000 0.313 381 W C 1.710 178.240 176.519 0.018 0.000 1.221 381 W CA 1.392 58.742 57.345 0.008 0.000 1.266 381 W CB -0.332 29.121 29.460 -0.012 0.000 1.150 381 W HN 0.172 nan 8.180 nan 0.000 0.496 382 I N 0.927 121.266 120.570 -0.385 0.000 2.226 382 I HA -0.361 3.811 4.170 0.004 0.000 0.245 382 I C 2.765 178.763 176.117 -0.199 0.000 1.100 382 I CA 1.059 62.075 61.300 -0.472 0.000 1.374 382 I CB -0.862 36.967 38.000 -0.285 0.000 1.057 382 I HN 0.064 nan 8.210 nan 0.000 0.413 383 L N 0.765 121.944 121.223 -0.073 0.000 2.042 383 L HA -0.267 4.076 4.340 0.004 0.000 0.210 383 L C 2.723 179.629 176.870 0.060 0.000 1.076 383 L CA 1.800 56.678 54.840 0.064 0.000 0.749 383 L CB -0.459 41.649 42.059 0.081 0.000 0.893 383 L HN 0.276 nan 8.230 nan 0.000 0.432 384 R N -0.166 120.409 120.500 0.124 0.000 2.092 384 R HA -0.181 4.161 4.340 0.004 0.000 0.231 384 R C 2.363 178.709 176.300 0.076 0.000 1.119 384 R CA 1.173 57.424 56.100 0.252 0.000 0.970 384 R CB -0.012 30.514 30.300 0.378 0.000 0.864 384 R HN 0.236 nan 8.270 nan 0.000 0.440 385 K N 0.242 120.528 120.400 -0.190 0.000 2.147 385 K HA -0.154 4.169 4.320 0.004 0.000 0.205 385 K C 1.964 178.506 176.600 -0.096 0.000 1.049 385 K CA 1.345 57.463 56.287 -0.282 0.000 0.936 385 K CB -0.057 32.068 32.500 -0.625 0.000 0.722 385 K HN 0.219 nan 8.250 nan 0.000 0.446 386 I N 0.242 120.780 120.570 -0.054 0.000 2.584 386 I HA -0.101 4.072 4.170 0.004 0.000 0.255 386 I C 1.443 177.535 176.117 -0.042 0.000 1.145 386 I CA 0.912 62.199 61.300 -0.022 0.000 1.462 386 I CB 0.259 38.288 38.000 0.048 0.000 1.102 386 I HN 0.032 nan 8.210 nan 0.000 0.433 387 I N 0.125 120.695 120.570 0.001 0.000 3.684 387 I HA -0.115 4.058 4.170 0.004 0.000 0.304 387 I C 2.217 178.354 176.117 0.033 0.000 1.278 387 I CA 0.253 61.532 61.300 -0.034 0.000 1.272 387 I CB -0.856 37.098 38.000 -0.077 0.000 1.029 387 I HN 0.347 nan 8.210 nan 0.000 0.458 388 H N 3.222 122.288 119.070 -0.006 0.000 2.267 388 H HA -0.118 4.441 4.556 0.004 0.000 0.297 388 H C -0.519 174.804 175.328 -0.008 0.000 1.080 388 H CA 2.121 58.183 56.048 0.024 0.000 1.278 388 H CB -0.710 29.073 29.762 0.035 0.000 1.365 388 H HN 0.173 nan 8.280 nan 0.000 0.489 389 P HA -0.016 nan 4.420 nan 0.000 0.233 389 P C 0.304 177.521 177.300 -0.139 0.000 1.167 389 P CA 0.565 63.591 63.100 -0.123 0.000 0.770 389 P CB -0.114 31.556 31.700 -0.049 0.000 0.837 390 M N 0.140 119.654 119.600 -0.143 0.000 2.239 390 M HA 0.191 4.674 4.480 0.004 0.000 0.348 390 M C 1.236 177.475 176.300 -0.103 0.000 1.239 390 M CA 0.005 55.221 55.300 -0.141 0.000 1.114 390 M CB 0.237 32.734 32.600 -0.172 0.000 1.641 390 M HN -0.058 nan 8.290 nan 0.000 0.453 391 G N 2.072 110.822 108.800 -0.082 0.000 2.716 391 G HA2 0.026 3.988 3.960 0.004 0.000 0.251 391 G HA3 0.026 3.988 3.960 0.004 0.000 0.251 391 G C 0.479 175.359 174.900 -0.033 0.000 1.224 391 G CA -0.381 44.684 45.100 -0.057 0.000 0.891 391 G HN 0.899 nan 8.290 nan 0.000 0.561 392 E N -0.600 119.589 120.200 -0.018 0.000 2.038 392 E HA -0.188 4.165 4.350 0.004 0.000 0.195 392 E C 2.501 179.109 176.600 0.013 0.000 1.000 392 E CA 1.446 57.849 56.400 0.006 0.000 0.803 392 E CB -0.162 29.542 29.700 0.007 0.000 0.750 392 E HN 0.536 nan 8.360 nan 0.000 0.448 393 I N 0.911 121.481 120.570 -0.000 0.000 2.286 393 I HA -0.188 3.984 4.170 0.004 0.000 0.245 393 I C 1.944 178.066 176.117 0.008 0.000 1.104 393 I CA 1.139 62.439 61.300 -0.000 0.000 1.397 393 I CB -0.353 37.639 38.000 -0.013 0.000 1.072 393 I HN -0.059 nan 8.210 nan 0.000 0.417 394 D N 1.102 121.500 120.400 -0.004 0.000 2.154 394 D HA -0.274 4.368 4.640 0.004 0.000 0.190 394 D C 2.267 178.587 176.300 0.033 0.000 1.003 394 D CA 2.095 56.092 54.000 -0.006 0.000 0.849 394 D CB -0.140 40.626 40.800 -0.056 0.000 0.942 394 D HN 0.398 nan 8.370 nan 0.000 0.446 395 A N -0.550 122.285 122.820 0.024 0.000 1.969 395 A HA -0.115 4.208 4.320 0.004 0.000 0.218 395 A C 1.965 179.607 177.584 0.096 0.000 1.169 395 A CA 1.072 53.141 52.037 0.053 0.000 0.635 395 A CB -0.245 18.776 19.000 0.036 0.000 0.810 395 A HN 0.155 nan 8.150 nan 0.000 0.445 396 M N -0.799 118.848 119.600 0.079 0.000 2.447 396 M HA 0.071 4.553 4.480 0.004 0.000 0.264 396 M C 1.711 178.051 176.300 0.066 0.000 1.095 396 M CA 0.911 56.257 55.300 0.077 0.000 1.125 396 M CB -0.989 31.655 32.600 0.074 0.000 1.389 396 M HN 0.524 nan 8.290 nan 0.000 0.459 397 E N -0.570 119.672 120.200 0.070 0.000 2.047 397 E HA -0.172 4.181 4.350 0.004 0.000 0.191 397 E C 1.558 178.212 176.600 0.091 0.000 0.987 397 E CA 1.031 57.470 56.400 0.065 0.000 0.799 397 E CB -0.146 29.591 29.700 0.062 0.000 0.752 397 E HN 0.305 nan 8.360 nan 0.000 0.449 398 F N 0.544 120.474 119.950 -0.034 0.000 2.449 398 F HA -0.121 4.408 4.527 0.004 0.000 0.299 398 F C 1.551 177.321 175.800 -0.051 0.000 1.092 398 F CA 0.951 58.924 58.000 -0.044 0.000 1.446 398 F CB 0.232 39.199 39.000 -0.055 0.000 1.084 398 F HN 0.026 nan 8.300 nan 0.000 0.567 399 L N -1.470 119.756 121.223 0.005 0.000 2.435 399 L HA -0.042 4.300 4.340 0.004 0.000 0.195 399 L C 2.196 179.039 176.870 -0.045 0.000 1.072 399 L CA 0.132 54.939 54.840 -0.055 0.000 0.833 399 L CB -0.260 41.788 42.059 -0.019 0.000 1.081 399 L HN -0.105 nan 8.230 nan 0.000 0.485 400 I N 0.870 121.438 120.570 -0.004 0.000 2.151 400 I HA -0.326 3.846 4.170 0.004 0.000 0.243 400 I C 1.975 178.076 176.117 -0.026 0.000 1.080 400 I CA 1.597 62.899 61.300 0.003 0.000 1.339 400 I CB -1.534 36.481 38.000 0.026 0.000 1.039 400 I HN 0.327 nan 8.210 nan 0.000 0.409 401 N N 0.789 119.461 118.700 -0.047 0.000 2.258 401 N HA -0.179 4.564 4.740 0.004 0.000 0.187 401 N C 1.560 177.010 175.510 -0.101 0.000 1.012 401 N CA 1.129 54.138 53.050 -0.069 0.000 0.870 401 N CB 0.035 38.475 38.487 -0.078 0.000 0.977 401 N HN 0.379 nan 8.380 nan 0.000 0.434 402 K N -0.558 119.761 120.400 -0.135 0.000 2.365 402 K HA 0.214 4.536 4.320 0.004 0.000 0.195 402 K C 1.649 178.204 176.600 -0.074 0.000 1.079 402 K CA 0.136 56.341 56.287 -0.138 0.000 0.979 402 K CB 0.221 32.584 32.500 -0.228 0.000 0.929 402 K HN 0.197 nan 8.250 nan 0.000 0.523 403 L N 1.034 122.227 121.223 -0.051 0.000 2.179 403 L HA 0.027 4.369 4.340 0.004 0.000 0.208 403 L C 2.130 178.993 176.870 -0.012 0.000 1.096 403 L CA 0.822 55.652 54.840 -0.017 0.000 0.779 403 L CB -0.387 41.674 42.059 0.003 0.000 0.922 403 L HN 0.025 nan 8.230 nan 0.000 0.443 404 A N -0.979 121.831 122.820 -0.016 0.000 2.255 404 A HA -0.014 4.309 4.320 0.004 0.000 0.206 404 A C 2.075 179.648 177.584 -0.018 0.000 1.193 404 A CA 0.684 52.714 52.037 -0.012 0.000 0.794 404 A CB -0.433 18.562 19.000 -0.008 0.000 0.794 404 A HN 0.381 nan 8.150 nan 0.000 0.481 405 M N -1.670 117.915 119.600 -0.025 0.000 2.465 405 M HA 0.105 4.587 4.480 0.004 0.000 0.249 405 M C 0.952 177.241 176.300 -0.018 0.000 1.130 405 M CA 0.987 56.271 55.300 -0.026 0.000 1.067 405 M CB 0.583 33.159 32.600 -0.040 0.000 1.394 405 M HN 0.511 nan 8.290 nan 0.000 0.483 406 T N -1.469 113.078 114.554 -0.012 0.000 2.687 406 T HA 0.183 4.536 4.350 0.004 0.000 0.267 406 T C -1.819 172.880 174.700 -0.003 0.000 2.031 406 T CA -0.725 61.370 62.100 -0.007 0.000 0.933 406 T CB 0.738 69.604 68.868 -0.004 0.000 2.211 406 T HN 0.003 nan 8.240 nan 0.000 0.397 407 K N 0.467 120.868 120.400 0.001 0.000 2.132 407 K HA 0.639 4.962 4.320 0.004 0.000 0.241 407 K C 1.160 177.773 176.600 0.023 0.000 1.000 407 K CA 0.282 56.572 56.287 0.006 0.000 0.911 407 K CB 1.311 33.811 32.500 -0.001 0.000 1.093 407 K HN 0.530 nan 8.250 nan 0.000 0.460 408 T N 0.356 114.926 114.554 0.027 0.000 2.867 408 T HA -0.060 4.292 4.350 0.004 0.000 0.268 408 T C 0.949 175.686 174.700 0.061 0.000 1.057 408 T CA 1.587 63.714 62.100 0.045 0.000 1.136 408 T CB -0.206 68.688 68.868 0.044 0.000 0.874 408 T HN 0.449 nan 8.240 nan 0.000 0.466 409 N N 1.663 120.394 118.700 0.052 0.000 2.459 409 N HA -0.004 4.738 4.740 0.004 0.000 0.181 409 N C 1.084 176.648 175.510 0.090 0.000 1.046 409 N CA 0.777 53.866 53.050 0.065 0.000 0.904 409 N CB -0.080 38.434 38.487 0.044 0.000 0.964 409 N HN 0.588 nan 8.380 nan 0.000 0.444 410 D N -0.443 120.001 120.400 0.074 0.000 2.349 410 D HA -0.030 4.612 4.640 0.004 0.000 0.214 410 D C 0.623 176.991 176.300 0.114 0.000 1.063 410 D CA 0.048 54.096 54.000 0.081 0.000 0.847 410 D CB 0.277 41.093 40.800 0.027 0.000 0.933 410 D HN 0.093 nan 8.370 nan 0.000 0.513 411 D N 0.126 120.600 120.400 0.123 0.000 2.221 411 D HA -0.156 4.486 4.640 0.004 0.000 0.204 411 D C 1.203 177.606 176.300 0.172 0.000 0.982 411 D CA 0.727 54.800 54.000 0.121 0.000 0.857 411 D CB 0.026 40.900 40.800 0.124 0.000 0.934 411 D HN 0.148 nan 8.370 nan 0.000 0.475 412 F N -1.381 118.604 119.950 0.059 0.000 2.694 412 F HA 0.182 4.711 4.527 0.004 0.000 0.292 412 F C 1.593 177.432 175.800 0.065 0.000 1.121 412 F CA -0.317 57.710 58.000 0.045 0.000 1.352 412 F CB -0.052 38.971 39.000 0.038 0.000 1.107 412 F HN -0.175 nan 8.300 nan 0.000 0.597 413 F N 1.514 121.503 119.950 0.067 0.000 2.026 413 F HA -0.213 4.316 4.527 0.004 0.000 0.296 413 F C 2.262 178.020 175.800 -0.070 0.000 1.133 413 F CA 2.252 60.265 58.000 0.022 0.000 1.188 413 F CB -0.312 38.709 39.000 0.035 0.000 0.968 413 F HN -0.103 nan 8.300 nan 0.000 0.476 414 E N -0.595 119.697 120.200 0.152 0.000 2.347 414 E HA -0.140 4.212 4.350 0.004 0.000 0.196 414 E C 1.963 178.508 176.600 -0.092 0.000 1.008 414 E CA 0.667 57.101 56.400 0.057 0.000 0.852 414 E CB -0.038 29.708 29.700 0.076 0.000 0.783 414 E HN 0.415 nan 8.360 nan 0.000 0.505 415 M N -0.515 118.968 119.600 -0.194 0.000 2.476 415 M HA 0.008 4.491 4.480 0.004 0.000 0.262 415 M C 1.641 177.770 176.300 -0.285 0.000 1.079 415 M CA 1.028 56.171 55.300 -0.262 0.000 1.104 415 M CB -0.165 32.208 32.600 -0.379 0.000 1.409 415 M HN 0.175 nan 8.290 nan 0.000 0.467 416 M N 0.002 119.414 119.600 -0.314 0.000 2.571 416 M HA 0.151 4.634 4.480 0.004 0.000 0.259 416 M C 0.097 176.283 176.300 -0.189 0.000 1.205 416 M CA 0.457 55.596 55.300 -0.269 0.000 1.138 416 M CB 0.167 32.585 32.600 -0.303 0.000 1.329 416 M HN 0.097 nan 8.290 nan 0.000 0.503 417 K N 0.000 120.288 120.400 -0.186 0.000 2.780 417 K HA 0.000 4.322 4.320 0.004 0.000 0.191 417 K CA 0.000 56.212 56.287 -0.124 0.000 0.838 417 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543