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 1htb_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSICT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 T N -0.667 113.868 114.554 -0.031 0.000 3.014 2 T HA 0.447 4.796 4.350 -0.002 0.000 0.250 2 T C 0.846 175.513 174.700 -0.056 0.000 1.060 2 T CA 0.466 62.530 62.100 -0.060 0.000 1.040 2 T CB -0.121 68.684 68.868 -0.104 0.000 0.971 2 T HN 1.003 nan 8.240 nan 0.000 0.497 3 A N 1.171 123.970 122.820 -0.036 0.000 2.567 3 A HA 0.489 4.808 4.320 -0.002 0.000 0.240 3 A C 1.784 179.348 177.584 -0.033 0.000 1.053 3 A CA 0.507 52.526 52.037 -0.031 0.000 0.755 3 A CB -0.953 18.035 19.000 -0.020 0.000 0.978 3 A HN 1.154 nan 8.150 nan 0.000 0.507 4 G N 1.364 110.143 108.800 -0.035 0.000 2.299 4 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.237 4 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.237 4 G C 0.547 175.426 174.900 -0.035 0.000 1.027 4 G CA 0.653 45.734 45.100 -0.033 0.000 0.619 4 G HN 0.798 nan 8.290 nan 0.000 0.513 5 K N 0.705 121.080 120.400 -0.042 0.000 2.095 5 K HA 0.657 4.977 4.320 -0.002 0.000 0.252 5 K C 0.446 177.012 176.600 -0.056 0.000 0.977 5 K CA -0.582 55.678 56.287 -0.044 0.000 0.900 5 K CB 1.570 34.043 32.500 -0.046 0.000 1.060 5 K HN 0.138 nan 8.250 nan 0.000 0.449 6 V N 4.482 124.368 119.914 -0.047 0.000 2.488 6 V HA 0.191 4.310 4.120 -0.002 0.000 0.277 6 V C 0.752 176.802 176.094 -0.073 0.000 1.046 6 V CA -0.324 61.947 62.300 -0.048 0.000 0.986 6 V CB 0.448 32.258 31.823 -0.023 0.000 0.989 6 V HN 0.519 nan 8.190 nan 0.000 0.475 7 I N 5.520 126.022 120.570 -0.114 0.000 2.428 7 I HA 0.336 4.505 4.170 -0.002 0.000 0.289 7 I C 0.408 176.469 176.117 -0.093 0.000 1.019 7 I CA -0.268 60.922 61.300 -0.184 0.000 1.351 7 I CB 0.966 38.704 38.000 -0.437 0.000 1.412 7 I HN 0.456 nan 8.210 nan 0.000 0.513 8 K N 6.840 127.200 120.400 -0.067 0.000 2.265 8 K HA 0.536 4.856 4.320 -0.002 0.000 0.267 8 K C -1.011 175.601 176.600 0.019 0.000 0.994 8 K CA -0.268 56.019 56.287 0.000 0.000 0.860 8 K CB 1.371 33.877 32.500 0.010 0.000 1.099 8 K HN 0.916 nan 8.250 nan 0.000 0.448 9 C N 1.326 120.668 119.300 0.069 0.000 3.335 9 C HA 0.634 5.093 4.460 -0.002 0.000 0.356 9 C C -1.064 174.004 174.990 0.131 0.000 1.570 9 C CA -1.193 57.896 59.018 0.119 0.000 1.271 9 C CB 1.263 29.123 27.740 0.199 0.000 1.873 9 C HN 0.573 nan 8.230 nan 0.000 0.439 10 K N 1.021 121.520 120.400 0.165 0.000 2.110 10 K HA 0.833 5.152 4.320 -0.002 0.000 0.263 10 K C -0.252 176.489 176.600 0.234 0.000 0.975 10 K CA 0.213 56.627 56.287 0.212 0.000 0.895 10 K CB 1.617 34.288 32.500 0.286 0.000 1.060 10 K HN 1.254 nan 8.250 nan 0.000 0.448 11 A N 0.542 123.518 122.820 0.260 0.000 2.574 11 A HA 0.651 4.970 4.320 -0.002 0.000 0.297 11 A C -1.366 176.372 177.584 0.258 0.000 1.062 11 A CA -0.715 51.477 52.037 0.258 0.000 0.686 11 A CB 1.578 20.576 19.000 -0.004 0.000 1.285 11 A HN 0.574 nan 8.150 nan 0.000 0.403 12 A N 1.593 124.597 122.820 0.307 0.000 2.506 12 A HA 0.566 4.885 4.320 -0.002 0.000 0.320 12 A C -0.095 177.508 177.584 0.032 0.000 1.424 12 A CA -0.213 51.834 52.037 0.017 0.000 1.044 12 A CB -0.689 18.104 19.000 -0.344 0.000 1.140 12 A HN 1.149 nan 8.150 nan 0.000 0.538 13 V N 2.756 122.667 119.914 -0.004 0.000 2.644 13 V HA 0.396 4.515 4.120 -0.002 0.000 0.295 13 V C -0.068 175.962 176.094 -0.106 0.000 1.053 13 V CA -0.542 61.647 62.300 -0.184 0.000 0.987 13 V CB 1.475 32.983 31.823 -0.526 0.000 1.006 13 V HN 0.755 nan 8.190 nan 0.000 0.472 14 L N 2.848 123.955 121.223 -0.193 0.000 2.343 14 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 14 L C -0.401 176.329 176.870 -0.234 0.000 0.996 14 L CA 0.173 54.917 54.840 -0.161 0.000 0.831 14 L CB 1.417 43.400 42.059 -0.126 0.000 1.232 14 L HN 0.727 nan 8.230 nan 0.000 0.413 15 W N 2.008 123.292 121.300 -0.027 0.000 2.640 15 W HA 0.321 4.980 4.660 -0.002 0.000 0.271 15 W C 0.669 177.175 176.519 -0.022 0.000 1.218 15 W CA -0.056 57.286 57.345 -0.005 0.000 1.382 15 W CB 0.450 29.908 29.460 -0.004 0.000 1.067 15 W HN 0.472 nan 8.180 nan 0.000 0.590 16 E N 0.102 120.404 120.200 0.170 0.000 2.288 16 E HA 0.344 4.693 4.350 -0.002 0.000 0.268 16 E C -0.960 175.631 176.600 -0.015 0.000 0.885 16 E CA -0.835 55.607 56.400 0.070 0.000 0.767 16 E CB 2.690 32.425 29.700 0.060 0.000 1.220 16 E HN -0.286 nan 8.360 nan 0.000 0.427 17 V N 4.315 124.215 119.914 -0.022 0.000 2.637 17 V HA 0.147 4.266 4.120 -0.002 0.000 0.296 17 V C -0.260 175.796 176.094 -0.063 0.000 1.046 17 V CA 0.494 62.763 62.300 -0.052 0.000 1.066 17 V CB 0.238 32.045 31.823 -0.027 0.000 0.968 17 V HN 0.921 nan 8.190 nan 0.000 0.483 18 K N 2.823 123.167 120.400 -0.093 0.000 3.161 18 K HA -0.122 4.197 4.320 -0.002 0.000 0.270 18 K C -0.561 175.979 176.600 -0.101 0.000 1.115 18 K CA 0.586 56.819 56.287 -0.089 0.000 0.789 18 K CB -0.821 31.646 32.500 -0.055 0.000 1.256 18 K HN 0.654 nan 8.250 nan 0.000 0.492 19 K N -0.667 119.644 120.400 -0.148 0.000 2.444 19 K HA 0.524 4.843 4.320 -0.002 0.000 0.252 19 K C -2.657 173.810 176.600 -0.223 0.000 0.993 19 K CA -2.165 54.044 56.287 -0.130 0.000 0.847 19 K CB 0.883 33.338 32.500 -0.075 0.000 1.340 19 K HN -0.238 nan 8.250 nan 0.000 0.446 20 P HA 0.199 nan 4.420 nan 0.000 0.272 20 P C -0.543 176.623 177.300 -0.224 0.000 1.230 20 P CA -0.182 62.805 63.100 -0.189 0.000 0.788 20 P CB 0.247 31.899 31.700 -0.080 0.000 0.949 21 F N 0.063 119.904 119.950 -0.182 0.000 2.429 21 F HA 0.192 4.718 4.527 -0.002 0.000 0.348 21 F C 1.030 176.758 175.800 -0.120 0.000 1.109 21 F CA 0.611 58.495 58.000 -0.193 0.000 1.232 21 F CB 0.420 39.213 39.000 -0.344 0.000 1.157 21 F HN 0.092 nan 8.300 nan 0.000 0.564 22 S N 3.886 119.687 115.700 0.168 0.000 2.433 22 S HA 0.470 4.939 4.470 -0.002 0.000 0.310 22 S C -0.522 174.138 174.600 0.099 0.000 1.097 22 S CA -0.510 57.778 58.200 0.147 0.000 1.103 22 S CB 0.724 64.105 63.200 0.301 0.000 0.992 22 S HN 0.254 nan 8.310 nan 0.000 0.469 23 I N 3.933 124.520 120.570 0.029 0.000 2.363 23 I HA 0.240 4.409 4.170 -0.002 0.000 0.292 23 I C 0.692 176.865 176.117 0.092 0.000 1.075 23 I CA 0.483 61.793 61.300 0.017 0.000 1.333 23 I CB -0.080 37.880 38.000 -0.067 0.000 1.415 23 I HN 0.644 nan 8.210 nan 0.000 0.502 24 E N 4.322 124.600 120.200 0.131 0.000 2.404 24 E HA 0.409 4.758 4.350 -0.002 0.000 0.264 24 E C -1.154 175.527 176.600 0.134 0.000 0.946 24 E CA -0.971 55.518 56.400 0.148 0.000 0.806 24 E CB 1.620 31.452 29.700 0.220 0.000 1.334 24 E HN 0.349 nan 8.360 nan 0.000 0.429 25 D N 1.933 122.408 120.400 0.126 0.000 2.329 25 D HA 0.265 4.904 4.640 -0.002 0.000 0.232 25 D C -0.473 175.890 176.300 0.106 0.000 1.088 25 D CA -0.066 53.999 54.000 0.109 0.000 0.835 25 D CB 1.694 42.548 40.800 0.091 0.000 1.078 25 D HN 0.186 nan 8.370 nan 0.000 0.495 26 V N 0.205 120.176 119.914 0.094 0.000 3.019 26 V HA 0.641 4.760 4.120 -0.002 0.000 0.317 26 V C -0.434 175.722 176.094 0.104 0.000 1.094 26 V CA -0.907 61.449 62.300 0.094 0.000 1.000 26 V CB 2.231 34.084 31.823 0.049 0.000 1.060 26 V HN 0.186 nan 8.190 nan 0.000 0.443 27 E N 1.378 121.649 120.200 0.119 0.000 2.145 27 E HA 0.604 4.953 4.350 -0.002 0.000 0.270 27 E C -0.989 175.694 176.600 0.139 0.000 0.906 27 E CA -0.452 56.005 56.400 0.095 0.000 0.761 27 E CB 1.892 31.631 29.700 0.065 0.000 1.116 27 E HN 0.643 nan 8.360 nan 0.000 0.408 28 V N 2.969 122.952 119.914 0.114 0.000 2.318 28 V HA 0.513 4.632 4.120 -0.002 0.000 0.271 28 V C 0.445 176.541 176.094 0.003 0.000 1.030 28 V CA -0.861 61.507 62.300 0.113 0.000 0.844 28 V CB 0.841 32.764 31.823 0.167 0.000 1.015 28 V HN 0.827 nan 8.190 nan 0.000 0.460 29 A N 8.765 131.568 122.820 -0.029 0.000 2.406 29 A HA 0.575 4.894 4.320 -0.002 0.000 0.243 29 A C -1.950 175.606 177.584 -0.046 0.000 1.082 29 A CA -1.002 51.012 52.037 -0.038 0.000 0.786 29 A CB -0.132 18.843 19.000 -0.042 0.000 1.029 29 A HN 0.655 nan 8.150 nan 0.000 0.495 30 P HA 0.207 nan 4.420 nan 0.000 0.275 30 P C -2.694 174.583 177.300 -0.038 0.000 1.228 30 P CA -1.209 61.868 63.100 -0.039 0.000 0.786 30 P CB -0.047 31.630 31.700 -0.038 0.000 0.927 31 P HA 0.099 nan 4.420 nan 0.000 0.267 31 P C -0.022 177.254 177.300 -0.040 0.000 1.205 31 P CA 0.341 63.422 63.100 -0.031 0.000 0.765 31 P CB 0.850 32.539 31.700 -0.019 0.000 0.828 32 K N 1.692 122.069 120.400 -0.039 0.000 2.318 32 K HA 0.466 4.785 4.320 -0.002 0.000 0.243 32 K C 0.605 177.169 176.600 -0.061 0.000 1.047 32 K CA -0.713 55.549 56.287 -0.043 0.000 0.937 32 K CB 0.284 32.767 32.500 -0.027 0.000 1.225 32 K HN 0.507 nan 8.250 nan 0.000 0.506 33 A N 0.698 123.463 122.820 -0.092 0.000 2.565 33 A HA 0.007 4.326 4.320 -0.002 0.000 0.237 33 A C -0.591 176.915 177.584 -0.130 0.000 1.053 33 A CA 0.315 52.212 52.037 -0.232 0.000 0.755 33 A CB -0.761 18.072 19.000 -0.278 0.000 0.980 33 A HN 0.747 nan 8.150 nan 0.000 0.506 34 Y N -1.238 119.048 120.300 -0.023 0.000 4.272 34 Y HA -0.198 4.351 4.550 -0.002 0.000 0.232 34 Y C 0.369 176.253 175.900 -0.027 0.000 1.149 34 Y CA 1.372 59.458 58.100 -0.024 0.000 1.961 34 Y CB -2.268 36.176 38.460 -0.026 0.000 1.611 34 Y HN 0.828 nan 8.280 nan 0.000 0.682 35 E N -0.852 119.379 120.200 0.051 0.000 2.336 35 E HA 0.814 5.163 4.350 -0.002 0.000 0.267 35 E C -0.902 175.705 176.600 0.013 0.000 0.906 35 E CA -1.238 55.179 56.400 0.029 0.000 0.781 35 E CB 2.898 32.600 29.700 0.003 0.000 1.261 35 E HN -0.080 nan 8.360 nan 0.000 0.436 36 V N 1.732 121.657 119.914 0.018 0.000 2.588 36 V HA 0.409 4.529 4.120 -0.002 0.000 0.304 36 V C -0.525 175.587 176.094 0.030 0.000 1.042 36 V CA -0.781 61.531 62.300 0.019 0.000 0.877 36 V CB 1.792 33.629 31.823 0.023 0.000 0.996 36 V HN 0.536 nan 8.190 nan 0.000 0.425 37 R N 4.348 124.870 120.500 0.036 0.000 2.255 37 R HA 0.713 5.052 4.340 -0.002 0.000 0.326 37 R C -1.121 175.230 176.300 0.085 0.000 0.986 37 R CA -0.337 55.805 56.100 0.071 0.000 0.847 37 R CB 0.759 31.102 30.300 0.070 0.000 1.111 37 R HN 0.718 nan 8.270 nan 0.000 0.452 38 I N 3.356 123.971 120.570 0.075 0.000 2.493 38 I HA 0.310 4.479 4.170 -0.002 0.000 0.298 38 I C -0.065 175.986 176.117 -0.110 0.000 0.998 38 I CA -0.993 60.307 61.300 -0.000 0.000 1.137 38 I CB 1.827 39.810 38.000 -0.029 0.000 1.310 38 I HN 0.313 nan 8.210 nan 0.000 0.445 39 K N 6.968 127.218 120.400 -0.251 0.000 2.264 39 K HA 0.335 4.654 4.320 -0.002 0.000 0.277 39 K C -0.696 175.573 176.600 -0.552 0.000 1.067 39 K CA -0.609 55.278 56.287 -0.666 0.000 0.900 39 K CB 0.786 32.990 32.500 -0.494 0.000 1.124 39 K HN 0.521 nan 8.250 nan 0.000 0.469 40 M N 4.330 123.485 119.600 -0.742 0.000 2.238 40 M HA 0.007 4.486 4.480 -0.002 0.000 0.350 40 M C 1.003 176.890 176.300 -0.688 0.000 1.321 40 M CA 0.130 54.977 55.300 -0.755 0.000 1.097 40 M CB 0.854 32.743 32.600 -1.186 0.000 1.713 40 M HN 0.319 nan 8.290 nan 0.000 0.455 41 V N 1.887 121.628 119.914 -0.289 0.000 3.455 41 V HA 0.400 4.519 4.120 -0.002 0.000 0.250 41 V C 0.288 176.502 176.094 0.200 0.000 1.230 41 V CA 0.639 62.913 62.300 -0.042 0.000 1.105 41 V CB 0.854 32.652 31.823 -0.042 0.000 0.850 41 V HN 0.923 nan 8.190 nan 0.000 0.461 42 A N 0.523 123.464 122.820 0.201 0.000 2.530 42 A HA 0.642 4.961 4.320 -0.002 0.000 0.297 42 A C -1.174 176.551 177.584 0.235 0.000 1.059 42 A CA -0.160 52.030 52.037 0.255 0.000 0.782 42 A CB 1.468 20.540 19.000 0.119 0.000 1.301 42 A HN 0.720 nan 8.150 nan 0.000 0.394 43 V N 0.476 120.582 119.914 0.320 0.000 2.604 43 V HA 1.008 5.127 4.120 -0.002 0.000 0.305 43 V C 0.336 176.565 176.094 0.226 0.000 1.043 43 V CA 0.116 62.588 62.300 0.286 0.000 0.888 43 V CB 1.412 33.525 31.823 0.483 0.000 0.995 43 V HN 1.673 nan 8.190 nan 0.000 0.429 44 G N 3.151 112.036 108.800 0.142 0.000 2.434 44 G HA2 0.686 4.645 3.960 -0.002 0.000 0.330 44 G HA3 0.686 4.645 3.960 -0.002 0.000 0.330 44 G C -0.667 174.302 174.900 0.116 0.000 1.155 44 G CA -1.034 44.122 45.100 0.094 0.000 0.917 44 G HN 0.880 nan 8.290 nan 0.000 0.493 45 I N 0.958 121.561 120.570 0.056 0.000 2.291 45 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 45 I C 0.214 176.248 176.117 -0.139 0.000 1.050 45 I CA -0.414 60.883 61.300 -0.005 0.000 1.245 45 I CB 0.933 38.819 38.000 -0.189 0.000 1.405 45 I HN 0.282 nan 8.210 nan 0.000 0.478 46 C N 6.190 125.401 119.300 -0.148 0.000 2.370 46 C HA 0.319 4.778 4.460 -0.002 0.000 0.354 46 C C 2.018 176.916 174.990 -0.154 0.000 1.218 46 C CA -0.574 58.368 59.018 -0.126 0.000 2.154 46 C CB 1.089 28.777 27.740 -0.087 0.000 2.391 46 C HN 0.934 nan 8.230 nan 0.000 0.540 47 R N 1.913 122.307 120.500 -0.176 0.000 2.200 47 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 47 R C 1.822 177.838 176.300 -0.473 0.000 1.127 47 R CA 2.568 58.489 56.100 -0.299 0.000 0.989 47 R CB -0.786 29.369 30.300 -0.242 0.000 0.869 47 R HN 0.916 nan 8.270 nan 0.000 0.459 48 T N 0.565 114.989 114.554 -0.218 0.000 2.821 48 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 48 T C 1.031 175.816 174.700 0.141 0.000 1.046 48 T CA 1.339 63.404 62.100 -0.058 0.000 1.139 48 T CB -0.276 68.627 68.868 0.058 0.000 0.871 48 T HN 0.285 nan 8.240 nan 0.000 0.454 49 D N 1.302 121.837 120.400 0.224 0.000 2.123 49 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 49 D C 1.962 178.464 176.300 0.337 0.000 0.992 49 D CA 1.269 55.448 54.000 0.298 0.000 0.833 49 D CB -0.448 40.596 40.800 0.407 0.000 0.954 49 D HN 0.351 nan 8.370 nan 0.000 0.455 50 D N -0.288 120.256 120.400 0.240 0.000 2.144 50 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 50 D C 1.813 178.264 176.300 0.252 0.000 0.984 50 D CA 0.984 55.171 54.000 0.311 0.000 0.834 50 D CB 0.009 40.846 40.800 0.063 0.000 0.955 50 D HN 0.178 nan 8.370 nan 0.000 0.465 51 H N -0.681 118.489 119.070 0.167 0.000 2.422 51 H HA -0.043 4.512 4.556 -0.002 0.000 0.298 51 H C 2.222 177.602 175.328 0.087 0.000 1.098 51 H CA 0.982 57.100 56.048 0.115 0.000 1.315 51 H CB -0.398 29.426 29.762 0.103 0.000 1.382 51 H HN 0.145 nan 8.280 nan 0.000 0.523 52 V N -0.110 119.918 119.914 0.188 0.000 2.407 52 V HA -0.147 3.972 4.120 -0.002 0.000 0.245 52 V C 2.697 178.812 176.094 0.035 0.000 1.041 52 V CA 0.974 63.307 62.300 0.057 0.000 1.040 52 V CB -0.630 31.111 31.823 -0.137 0.000 0.671 52 V HN 0.174 nan 8.190 nan 0.000 0.455 53 V N 1.401 121.354 119.914 0.065 0.000 2.287 53 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 53 V C 2.631 178.736 176.094 0.018 0.000 1.053 53 V CA 2.498 64.793 62.300 -0.009 0.000 1.027 53 V CB -0.819 31.020 31.823 0.027 0.000 0.646 53 V HN 0.763 nan 8.190 nan 0.000 0.447 54 S N -0.475 115.282 115.700 0.095 0.000 2.522 54 S HA 0.200 4.669 4.470 -0.002 0.000 0.227 54 S C 1.677 176.304 174.600 0.045 0.000 0.986 54 S CA 0.880 59.123 58.200 0.071 0.000 0.929 54 S CB 0.447 63.719 63.200 0.120 0.000 0.769 54 S HN 1.214 nan 8.310 nan 0.000 0.529 55 G N 1.607 110.436 108.800 0.048 0.000 2.175 55 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.244 55 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.244 55 G C 0.623 175.541 174.900 0.030 0.000 0.982 55 G CA 0.308 45.426 45.100 0.029 0.000 0.641 55 G HN 0.572 nan 8.290 nan 0.000 0.527 56 N N -0.825 117.901 118.700 0.043 0.000 2.244 56 N HA 0.085 4.824 4.740 -0.002 0.000 0.183 56 N C 0.589 176.095 175.510 -0.007 0.000 1.016 56 N CA 0.936 53.978 53.050 -0.014 0.000 0.866 56 N CB 0.137 38.562 38.487 -0.102 0.000 0.980 56 N HN 0.417 nan 8.380 nan 0.000 0.430 57 L N 1.368 122.631 121.223 0.066 0.000 2.342 57 L HA 0.362 4.701 4.340 -0.002 0.000 0.276 57 L C -0.948 175.978 176.870 0.093 0.000 0.997 57 L CA -0.579 54.317 54.840 0.094 0.000 0.838 57 L CB 1.547 43.717 42.059 0.185 0.000 1.224 57 L HN -0.278 nan 8.230 nan 0.000 0.416 58 V N 4.182 124.139 119.914 0.070 0.000 2.583 58 V HA 0.640 4.760 4.120 -0.002 0.000 0.287 58 V C 0.434 176.578 176.094 0.082 0.000 1.051 58 V CA -0.056 62.278 62.300 0.057 0.000 1.010 58 V CB 1.174 33.018 31.823 0.035 0.000 0.988 58 V HN 0.888 nan 8.190 nan 0.000 0.478 59 T N 5.001 119.592 114.554 0.062 0.000 2.885 59 T HA 0.454 4.804 4.350 -0.002 0.000 0.322 59 T C -2.938 171.752 174.700 -0.017 0.000 1.387 59 T CA -1.003 61.142 62.100 0.077 0.000 1.041 59 T CB 2.069 71.060 68.868 0.205 0.000 1.287 59 T HN 0.464 nan 8.240 nan 0.000 0.491 60 P HA 0.368 nan 4.420 nan 0.000 0.264 60 P C -1.000 176.140 177.300 -0.268 0.000 1.193 60 P CA -0.067 62.837 63.100 -0.327 0.000 0.763 60 P CB 0.303 31.538 31.700 -0.776 0.000 0.810 61 L N 5.621 126.770 121.223 -0.124 0.000 2.334 61 L HA 0.520 4.859 4.340 -0.002 0.000 0.273 61 L C -2.044 174.923 176.870 0.162 0.000 1.013 61 L CA -2.319 52.535 54.840 0.023 0.000 0.816 61 L CB 1.602 43.679 42.059 0.029 0.000 1.278 61 L HN 0.236 nan 8.230 nan 0.000 0.431 62 P HA 0.256 nan 4.420 nan 0.000 0.272 62 P C -1.279 176.053 177.300 0.054 0.000 1.230 62 P CA -0.243 62.868 63.100 0.019 0.000 0.788 62 P CB 1.145 32.737 31.700 -0.180 0.000 0.949 63 V N 2.075 121.940 119.914 -0.082 0.000 3.077 63 V HA 0.430 4.549 4.120 -0.002 0.000 0.299 63 V C -1.495 174.550 176.094 -0.081 0.000 1.276 63 V CA -0.796 61.503 62.300 -0.001 0.000 0.993 63 V CB 1.981 33.830 31.823 0.043 0.000 1.076 63 V HN 0.310 nan 8.190 nan 0.000 0.434 64 I N 6.575 127.099 120.570 -0.076 0.000 2.328 64 I HA 0.373 4.542 4.170 -0.002 0.000 0.287 64 I C 0.235 176.372 176.117 0.035 0.000 1.012 64 I CA -0.261 60.972 61.300 -0.112 0.000 1.195 64 I CB 1.302 39.046 38.000 -0.428 0.000 1.350 64 I HN 0.473 nan 8.210 nan 0.000 0.464 65 L N 4.944 126.209 121.223 0.069 0.000 2.777 65 L HA 0.691 5.030 4.340 -0.002 0.000 0.195 65 L C 0.712 177.449 176.870 -0.222 0.000 1.190 65 L CA -0.494 54.345 54.840 -0.002 0.000 0.933 65 L CB 0.265 42.310 42.059 -0.024 0.000 1.758 65 L HN 0.778 nan 8.230 nan 0.000 0.515 66 G N -0.285 108.169 108.800 -0.577 0.000 3.039 66 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 66 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 66 G C -0.347 174.400 174.900 -0.255 0.000 1.066 66 G CA -0.021 44.395 45.100 -1.140 0.000 0.774 66 G HN 1.093 nan 8.290 nan 0.000 0.591 67 H N -0.233 118.721 119.070 -0.192 0.000 3.840 67 H HA 0.215 4.770 4.556 -0.002 0.000 0.253 67 H C 0.422 175.763 175.328 0.022 0.000 1.059 67 H CA 0.424 56.452 56.048 -0.033 0.000 1.141 67 H CB 0.595 30.329 29.762 -0.046 0.000 1.385 67 H HN 0.604 nan 8.280 nan 0.000 0.744 68 E N 1.982 121.967 120.200 -0.359 0.000 1.996 68 E HA 0.564 4.913 4.350 -0.002 0.000 0.280 68 E C -0.739 175.850 176.600 -0.019 0.000 1.092 68 E CA -0.144 56.199 56.400 -0.094 0.000 0.862 68 E CB 0.357 29.956 29.700 -0.168 0.000 1.066 68 E HN 0.520 nan 8.360 nan 0.000 0.396 69 A N 3.031 125.876 122.820 0.043 0.000 2.493 69 A HA 0.888 5.207 4.320 -0.002 0.000 0.300 69 A C -1.624 175.978 177.584 0.029 0.000 1.152 69 A CA -0.182 51.880 52.037 0.042 0.000 0.643 69 A CB 1.384 20.405 19.000 0.036 0.000 1.316 69 A HN 0.639 nan 8.150 nan 0.000 0.469 70 A N -1.404 121.420 122.820 0.006 0.000 2.594 70 A HA 0.974 5.293 4.320 -0.002 0.000 0.295 70 A C -0.128 177.425 177.584 -0.052 0.000 1.071 70 A CA 0.197 52.223 52.037 -0.018 0.000 0.685 70 A CB 1.196 20.183 19.000 -0.022 0.000 1.285 70 A HN 2.649 nan 8.150 nan 0.000 0.405 71 G N -0.306 108.455 108.800 -0.065 0.000 2.570 71 G HA2 0.560 4.519 3.960 -0.002 0.000 0.310 71 G HA3 0.560 4.519 3.960 -0.002 0.000 0.310 71 G C -1.836 173.015 174.900 -0.081 0.000 1.266 71 G CA -0.471 44.565 45.100 -0.107 0.000 0.825 71 G HN 0.741 nan 8.290 nan 0.000 0.483 72 I N 0.961 121.472 120.570 -0.098 0.000 2.509 72 I HA 0.372 4.541 4.170 -0.002 0.000 0.293 72 I C 0.328 176.419 176.117 -0.044 0.000 1.020 72 I CA -0.925 60.339 61.300 -0.060 0.000 1.088 72 I CB 1.536 39.504 38.000 -0.054 0.000 1.267 72 I HN 0.185 nan 8.210 nan 0.000 0.430 73 V N 6.032 125.934 119.914 -0.019 0.000 2.425 73 V HA -0.019 4.100 4.120 -0.002 0.000 0.276 73 V C 1.637 177.740 176.094 0.017 0.000 1.017 73 V CA 0.252 62.552 62.300 -0.001 0.000 1.062 73 V CB 0.177 32.001 31.823 0.002 0.000 0.997 73 V HN 0.813 nan 8.190 nan 0.000 0.476 74 E N 3.720 123.947 120.200 0.045 0.000 2.028 74 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 74 E C 0.785 177.416 176.600 0.052 0.000 0.984 74 E CA 1.315 57.767 56.400 0.087 0.000 0.800 74 E CB 0.511 30.337 29.700 0.211 0.000 0.758 74 E HN 0.838 nan 8.360 nan 0.000 0.448 75 S N -0.897 114.827 115.700 0.040 0.000 2.565 75 S HA 0.511 4.980 4.470 -0.002 0.000 0.269 75 S C -0.555 174.049 174.600 0.007 0.000 1.153 75 S CA -0.518 57.691 58.200 0.015 0.000 0.835 75 S CB 1.664 64.867 63.200 0.005 0.000 1.122 75 S HN 0.112 nan 8.310 nan 0.000 0.462 76 V N -0.443 119.467 119.914 -0.007 0.000 2.815 76 V HA 1.020 5.139 4.120 -0.002 0.000 0.314 76 V C 0.720 176.792 176.094 -0.036 0.000 1.064 76 V CA -0.165 62.127 62.300 -0.015 0.000 0.952 76 V CB 1.001 32.816 31.823 -0.013 0.000 1.020 76 V HN 1.351 nan 8.190 nan 0.000 0.439 77 G N 1.136 109.905 108.800 -0.051 0.000 2.535 77 G HA2 0.468 4.427 3.960 -0.002 0.000 0.282 77 G HA3 0.468 4.427 3.960 -0.002 0.000 0.282 77 G C -0.344 174.471 174.900 -0.141 0.000 1.350 77 G CA -0.770 44.276 45.100 -0.089 0.000 1.039 77 G HN 0.881 nan 8.290 nan 0.000 0.509 78 E N -0.706 119.377 120.200 -0.194 0.000 2.360 78 E HA 0.386 4.735 4.350 -0.002 0.000 0.269 78 E C 1.005 177.334 176.600 -0.452 0.000 1.022 78 E CA 0.794 57.049 56.400 -0.242 0.000 0.887 78 E CB 0.899 30.476 29.700 -0.206 0.000 0.990 78 E HN 0.899 nan 8.360 nan 0.000 0.426 79 G N 1.869 110.466 108.800 -0.338 0.000 2.179 79 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 79 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 79 G C 0.284 175.096 174.900 -0.148 0.000 0.977 79 G CA 0.029 44.907 45.100 -0.370 0.000 0.641 79 G HN 0.424 nan 8.290 nan 0.000 0.533 80 V N 2.170 122.014 119.914 -0.116 0.000 2.439 80 V HA 0.437 4.556 4.120 -0.002 0.000 0.271 80 V C 1.632 177.744 176.094 0.030 0.000 1.040 80 V CA 1.245 63.557 62.300 0.020 0.000 1.002 80 V CB 0.972 32.792 31.823 -0.005 0.000 1.000 80 V HN 0.702 nan 8.190 nan 0.000 0.477 81 T N -0.756 113.836 114.554 0.064 0.000 2.985 81 T HA -0.044 4.305 4.350 -0.002 0.000 0.254 81 T C 1.485 176.202 174.700 0.028 0.000 1.021 81 T CA 0.547 62.670 62.100 0.040 0.000 0.957 81 T CB 0.142 69.038 68.868 0.047 0.000 1.047 81 T HN 0.687 nan 8.240 nan 0.000 0.511 82 T N 0.726 115.299 114.554 0.031 0.000 3.054 82 T HA 0.357 4.706 4.350 -0.002 0.000 0.259 82 T C 0.665 175.372 174.700 0.011 0.000 1.092 82 T CA 0.442 62.553 62.100 0.018 0.000 1.121 82 T CB -0.412 68.465 68.868 0.016 0.000 0.912 82 T HN 0.583 nan 8.240 nan 0.000 0.489 83 V N -0.979 118.942 119.914 0.012 0.000 3.078 83 V HA 0.853 4.972 4.120 -0.002 0.000 0.311 83 V C -1.409 174.688 176.094 0.004 0.000 1.138 83 V CA -1.555 60.749 62.300 0.006 0.000 1.007 83 V CB 2.365 34.191 31.823 0.006 0.000 1.045 83 V HN 0.598 nan 8.190 nan 0.000 0.432 84 K N 1.081 121.482 120.400 0.001 0.000 2.480 84 K HA 0.786 5.105 4.320 -0.002 0.000 0.258 84 K C -3.274 173.326 176.600 -0.000 0.000 0.990 84 K CA -2.135 54.151 56.287 -0.001 0.000 0.857 84 K CB 2.028 34.526 32.500 -0.002 0.000 1.384 84 K HN 0.425 nan 8.250 nan 0.000 0.446 85 P HA -0.036 nan 4.420 nan 0.000 0.266 85 P C 0.591 177.892 177.300 0.001 0.000 1.193 85 P CA 1.698 64.801 63.100 0.003 0.000 0.770 85 P CB 0.471 32.174 31.700 0.004 0.000 0.836 86 G N 1.456 110.257 108.800 0.001 0.000 2.284 86 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.247 86 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.247 86 G C -0.028 174.868 174.900 -0.006 0.000 1.012 86 G CA -0.127 44.971 45.100 -0.002 0.000 0.618 86 G HN 0.528 nan 8.290 nan 0.000 0.521 87 D N 1.937 122.334 120.400 -0.006 0.000 2.417 87 D HA 0.342 4.981 4.640 -0.002 0.000 0.250 87 D C 0.824 177.117 176.300 -0.012 0.000 1.166 87 D CA 0.379 54.374 54.000 -0.007 0.000 0.881 87 D CB 0.666 41.463 40.800 -0.005 0.000 1.164 87 D HN 0.374 nan 8.370 nan 0.000 0.467 88 K N 1.265 121.657 120.400 -0.014 0.000 2.368 88 K HA 0.281 4.600 4.320 -0.002 0.000 0.282 88 K C 0.084 176.674 176.600 -0.018 0.000 1.035 88 K CA -0.349 55.926 56.287 -0.019 0.000 0.973 88 K CB 0.843 33.333 32.500 -0.017 0.000 0.957 88 K HN 0.274 nan 8.250 nan 0.000 0.474 89 V N 0.241 120.142 119.914 -0.021 0.000 3.141 89 V HA 0.653 4.772 4.120 -0.002 0.000 0.312 89 V C -0.592 175.494 176.094 -0.013 0.000 1.157 89 V CA -1.141 61.151 62.300 -0.015 0.000 1.041 89 V CB 1.890 33.707 31.823 -0.010 0.000 1.071 89 V HN 0.623 nan 8.190 nan 0.000 0.441 90 I N 2.663 123.233 120.570 -0.000 0.000 2.512 90 I HA 0.471 4.640 4.170 -0.002 0.000 0.287 90 I C -2.693 173.449 176.117 0.041 0.000 1.069 90 I CA -1.940 59.371 61.300 0.018 0.000 1.056 90 I CB 3.140 41.152 38.000 0.020 0.000 1.229 90 I HN 0.570 nan 8.210 nan 0.000 0.429 91 P HA 0.260 nan 4.420 nan 0.000 0.279 91 P C -1.222 176.164 177.300 0.143 0.000 1.239 91 P CA -0.263 62.888 63.100 0.086 0.000 0.789 91 P CB 1.065 32.819 31.700 0.089 0.000 0.933 92 L N 4.165 125.468 121.223 0.133 0.000 2.298 92 L HA 0.363 4.702 4.340 -0.002 0.000 0.284 92 L C 1.684 178.652 176.870 0.162 0.000 1.013 92 L CA -0.826 54.127 54.840 0.188 0.000 0.824 92 L CB 0.644 42.742 42.059 0.066 0.000 1.221 92 L HN 0.340 nan 8.230 nan 0.000 0.418 93 F N 0.039 120.075 119.950 0.144 0.000 2.408 93 F HA 0.037 4.563 4.527 -0.002 0.000 0.300 93 F C 0.584 176.387 175.800 0.005 0.000 1.090 93 F CA 0.057 58.026 58.000 -0.052 0.000 1.427 93 F CB -0.498 38.309 39.000 -0.322 0.000 1.070 93 F HN 0.312 nan 8.300 nan 0.000 0.549 94 T N 3.955 118.404 114.554 -0.175 0.000 2.847 94 T HA 0.364 4.713 4.350 -0.002 0.000 0.291 94 T C -2.565 172.114 174.700 -0.035 0.000 0.998 94 T CA -1.423 60.642 62.100 -0.057 0.000 0.967 94 T CB 2.375 71.234 68.868 -0.015 0.000 0.954 94 T HN -0.095 nan 8.240 nan 0.000 0.441 95 P HA 0.280 nan 4.420 nan 0.000 0.293 95 P C -0.947 176.307 177.300 -0.076 0.000 1.304 95 P CA -0.635 62.432 63.100 -0.056 0.000 0.767 95 P CB 1.116 32.785 31.700 -0.052 0.000 1.247 96 Q N -0.267 119.490 119.800 -0.072 0.000 3.090 96 Q HA 0.230 4.569 4.340 -0.002 0.000 0.241 96 Q C 0.907 176.868 176.000 -0.065 0.000 0.958 96 Q CA -0.429 55.332 55.803 -0.070 0.000 0.715 96 Q CB -0.079 28.615 28.738 -0.073 0.000 1.298 96 Q HN 0.579 nan 8.270 nan 0.000 0.468 97 C N 0.572 119.829 119.300 -0.071 0.000 2.419 97 C HA 0.183 4.642 4.460 -0.002 0.000 0.283 97 C C 1.758 176.706 174.990 -0.070 0.000 1.373 97 C CA 0.897 59.870 59.018 -0.076 0.000 1.781 97 C CB -1.218 26.473 27.740 -0.082 0.000 1.886 97 C HN 1.034 nan 8.230 nan 0.000 0.520 98 G N 1.451 110.215 108.800 -0.059 0.000 2.257 98 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.267 98 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.267 98 G C 0.767 175.639 174.900 -0.047 0.000 0.984 98 G CA 1.258 46.328 45.100 -0.049 0.000 0.626 98 G HN 0.917 nan 8.290 nan 0.000 0.540 99 K N -0.221 120.146 120.400 -0.054 0.000 2.402 99 K HA 0.495 4.814 4.320 -0.002 0.000 0.204 99 K C 1.136 177.709 176.600 -0.045 0.000 1.056 99 K CA 0.415 56.672 56.287 -0.049 0.000 1.069 99 K CB -0.521 31.943 32.500 -0.059 0.000 0.888 99 K HN 0.912 nan 8.250 nan 0.000 0.546 100 C N -0.643 118.629 119.300 -0.046 0.000 2.325 100 C HA 0.498 4.957 4.460 -0.002 0.000 0.370 100 C C 1.839 176.810 174.990 -0.031 0.000 1.217 100 C CA -1.014 57.978 59.018 -0.042 0.000 2.254 100 C CB 1.781 29.489 27.740 -0.053 0.000 2.282 100 C HN 0.676 nan 8.230 nan 0.000 0.564 101 R N 0.650 121.135 120.500 -0.025 0.000 2.115 101 R HA -0.127 4.212 4.340 -0.002 0.000 0.239 101 R C 1.773 178.067 176.300 -0.010 0.000 1.133 101 R CA 2.787 58.879 56.100 -0.015 0.000 0.935 101 R CB -0.699 29.596 30.300 -0.010 0.000 0.853 101 R HN 0.781 nan 8.270 nan 0.000 0.433 102 V N 0.239 120.148 119.914 -0.009 0.000 2.392 102 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 102 V C 2.538 178.630 176.094 -0.004 0.000 1.059 102 V CA 1.875 64.177 62.300 0.004 0.000 1.051 102 V CB -0.533 31.297 31.823 0.012 0.000 0.658 102 V HN 0.578 nan 8.190 nan 0.000 0.455 103 C N -0.440 118.849 119.300 -0.020 0.000 2.446 103 C HA -0.059 4.400 4.460 -0.002 0.000 0.279 103 C C 2.638 177.617 174.990 -0.018 0.000 1.366 103 C CA 0.565 59.569 59.018 -0.023 0.000 1.763 103 C CB -0.938 26.780 27.740 -0.037 0.000 1.929 103 C HN 0.539 nan 8.230 nan 0.000 0.509 104 K N 0.573 120.963 120.400 -0.016 0.000 2.296 104 K HA -0.025 4.294 4.320 -0.002 0.000 0.200 104 K C 0.687 177.283 176.600 -0.008 0.000 1.048 104 K CA 0.310 56.590 56.287 -0.013 0.000 0.966 104 K CB -0.128 32.364 32.500 -0.014 0.000 0.754 104 K HN 0.340 nan 8.250 nan 0.000 0.466 105 N N 1.941 120.638 118.700 -0.005 0.000 2.411 105 N HA 0.020 4.759 4.740 -0.002 0.000 0.259 105 N C -1.794 173.716 175.510 -0.001 0.000 1.103 105 N CA -1.879 51.171 53.050 -0.001 0.000 0.954 105 N CB 1.217 39.706 38.487 0.004 0.000 1.085 105 N HN -0.093 nan 8.380 nan 0.000 0.485 106 P HA -0.118 nan 4.420 nan 0.000 0.218 106 P C 0.225 177.523 177.300 -0.004 0.000 1.148 106 P CA 1.165 64.264 63.100 -0.002 0.000 0.822 106 P CB 0.537 32.236 31.700 -0.002 0.000 0.784 107 E N -0.220 119.978 120.200 -0.004 0.000 2.437 107 E HA 0.170 4.519 4.350 -0.002 0.000 0.189 107 E C 0.118 176.716 176.600 -0.003 0.000 1.054 107 E CA 0.183 56.578 56.400 -0.008 0.000 0.874 107 E CB 0.262 29.958 29.700 -0.007 0.000 1.011 107 E HN 0.218 nan 8.360 nan 0.000 0.474 108 S N 0.987 116.691 115.700 0.006 0.000 2.569 108 S HA 0.297 4.766 4.470 -0.002 0.000 0.280 108 S C 0.424 175.043 174.600 0.031 0.000 1.111 108 S CA -0.866 57.349 58.200 0.024 0.000 0.887 108 S CB 1.412 64.633 63.200 0.035 0.000 1.095 108 S HN 0.224 nan 8.310 nan 0.000 0.476 109 N N 0.002 118.739 118.700 0.061 0.000 2.113 109 N HA -0.017 4.722 4.740 -0.002 0.000 0.223 109 N C -0.455 175.124 175.510 0.115 0.000 1.310 109 N CA -0.145 52.940 53.050 0.058 0.000 0.896 109 N CB -0.261 38.251 38.487 0.041 0.000 1.097 109 N HN 0.560 nan 8.380 nan 0.000 0.507 110 Y N 2.803 123.105 120.300 0.003 0.000 2.604 110 Y HA 0.234 4.783 4.550 -0.001 0.000 0.341 110 Y C 0.421 176.319 175.900 -0.003 0.000 1.249 110 Y CA -1.385 56.721 58.100 0.010 0.000 1.926 110 Y CB -1.075 37.394 38.460 0.015 0.000 1.941 110 Y HN 0.236 nan 8.280 nan 0.000 0.426 111 C N 5.270 124.498 119.300 -0.120 0.000 2.502 111 C HA -0.057 4.402 4.460 -0.002 0.000 0.404 111 C C 1.957 176.767 174.990 -0.300 0.000 1.409 111 C CA -0.225 58.694 59.018 -0.166 0.000 1.648 111 C CB -0.876 26.793 27.740 -0.119 0.000 2.571 111 C HN 0.942 nan 8.230 nan 0.000 0.601 112 L N 4.264 125.359 121.223 -0.213 0.000 2.353 112 L HA -0.060 4.279 4.340 -0.002 0.000 0.220 112 L C 2.009 178.767 176.870 -0.187 0.000 1.133 112 L CA 1.086 55.801 54.840 -0.209 0.000 0.798 112 L CB -0.592 41.397 42.059 -0.116 0.000 0.922 112 L HN 0.648 nan 8.230 nan 0.000 0.445 113 K N 1.115 121.417 120.400 -0.163 0.000 2.504 113 K HA 0.085 4.404 4.320 -0.002 0.000 0.199 113 K C 0.103 176.626 176.600 -0.129 0.000 1.028 113 K CA -0.104 56.109 56.287 -0.123 0.000 1.164 113 K CB -0.857 31.585 32.500 -0.097 0.000 0.877 113 K HN 0.519 nan 8.250 nan 0.000 0.508 114 N N -0.304 118.277 118.700 -0.198 0.000 2.424 114 N HA 0.000 4.739 4.740 -0.002 0.000 0.257 114 N C -0.210 175.242 175.510 -0.097 0.000 1.250 114 N CA -0.271 52.678 53.050 -0.167 0.000 0.946 114 N CB 0.681 38.980 38.487 -0.314 0.000 1.175 114 N HN -0.235 nan 8.380 nan 0.000 0.477 115 D N -0.552 119.822 120.400 -0.044 0.000 2.788 115 D HA 0.182 4.821 4.640 -0.002 0.000 0.289 115 D C -0.074 176.232 176.300 0.009 0.000 1.340 115 D CA -0.274 53.718 54.000 -0.014 0.000 0.831 115 D CB -0.005 40.792 40.800 -0.006 0.000 1.103 115 D HN 0.535 nan 8.370 nan 0.000 0.476 116 L N -0.847 120.405 121.223 0.048 0.000 2.435 116 L HA 0.448 4.787 4.340 -0.002 0.000 0.195 116 L C 2.152 179.098 176.870 0.126 0.000 1.072 116 L CA 1.317 56.217 54.840 0.099 0.000 0.833 116 L CB -0.642 41.536 42.059 0.197 0.000 1.081 116 L HN 0.129 nan 8.230 nan 0.000 0.485 117 G N 0.042 108.949 108.800 0.178 0.000 2.553 117 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 117 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 117 G C 0.783 175.734 174.900 0.084 0.000 1.195 117 G CA 0.998 46.193 45.100 0.158 0.000 0.779 117 G HN 0.411 nan 8.290 nan 0.000 0.577 118 N N 0.601 119.335 118.700 0.057 0.000 2.609 118 N HA 0.292 5.031 4.740 -0.002 0.000 0.268 118 N C -3.128 172.408 175.510 0.043 0.000 1.106 118 N CA -1.061 52.015 53.050 0.044 0.000 0.823 118 N CB 2.173 40.680 38.487 0.032 0.000 1.263 118 N HN -0.075 nan 8.380 nan 0.000 0.533 119 P HA 0.166 nan 4.420 nan 0.000 0.267 119 P C 0.397 177.734 177.300 0.060 0.000 1.209 119 P CA 0.077 63.217 63.100 0.066 0.000 0.763 119 P CB 0.965 32.719 31.700 0.090 0.000 0.816 120 R N 2.405 122.950 120.500 0.075 0.000 2.250 120 R HA 0.194 4.533 4.340 -0.002 0.000 0.194 120 R C 1.176 177.578 176.300 0.171 0.000 0.927 120 R CA 0.534 56.690 56.100 0.093 0.000 1.052 120 R CB 0.094 30.438 30.300 0.073 0.000 1.055 120 R HN 0.761 nan 8.270 nan 0.000 0.537 121 G N 2.224 111.139 108.800 0.191 0.000 2.176 121 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.252 121 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.252 121 G C 0.140 175.263 174.900 0.372 0.000 1.024 121 G CA 0.811 46.110 45.100 0.331 0.000 0.755 121 G HN 0.465 nan 8.290 nan 0.000 0.507 122 T N -2.883 111.774 114.554 0.172 0.000 2.831 122 T HA 0.780 5.129 4.350 -0.002 0.000 0.287 122 T C 0.378 174.958 174.700 -0.201 0.000 1.070 122 T CA -1.087 61.012 62.100 -0.002 0.000 1.010 122 T CB 2.118 70.998 68.868 0.020 0.000 1.264 122 T HN 0.417 nan 8.240 nan 0.000 0.532 123 L N 1.061 122.060 121.223 -0.375 0.000 2.468 123 L HA 0.297 4.636 4.340 -0.002 0.000 0.254 123 L C 2.145 178.930 176.870 -0.141 0.000 1.171 123 L CA -0.696 53.962 54.840 -0.302 0.000 0.809 123 L CB 0.427 42.289 42.059 -0.328 0.000 1.155 123 L HN 0.869 nan 8.230 nan 0.000 0.473 124 Q N 0.364 120.105 119.800 -0.098 0.000 2.268 124 Q HA -0.247 4.092 4.340 -0.002 0.000 0.210 124 Q C 0.918 176.887 176.000 -0.051 0.000 0.988 124 Q CA 1.873 57.637 55.803 -0.065 0.000 0.883 124 Q CB -0.134 28.569 28.738 -0.059 0.000 0.911 124 Q HN 0.701 nan 8.270 nan 0.000 0.430 125 D N -1.649 118.720 120.400 -0.052 0.000 2.349 125 D HA 0.040 4.679 4.640 -0.002 0.000 0.224 125 D C 1.007 177.290 176.300 -0.028 0.000 1.029 125 D CA 0.759 54.740 54.000 -0.032 0.000 0.879 125 D CB -0.054 40.733 40.800 -0.022 0.000 0.906 125 D HN 0.248 nan 8.370 nan 0.000 0.528 126 G N -0.289 108.490 108.800 -0.034 0.000 2.159 126 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.256 126 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.256 126 G C 0.379 175.274 174.900 -0.008 0.000 0.977 126 G CA 0.611 45.703 45.100 -0.013 0.000 0.652 126 G HN 0.873 nan 8.290 nan 0.000 0.531 127 T N -2.316 112.217 114.554 -0.035 0.000 2.924 127 T HA 0.814 5.163 4.350 -0.002 0.000 0.291 127 T C -0.003 174.668 174.700 -0.048 0.000 1.045 127 T CA -0.863 61.222 62.100 -0.026 0.000 1.015 127 T CB 2.339 71.194 68.868 -0.023 0.000 1.103 127 T HN 0.396 nan 8.240 nan 0.000 0.496 128 R N 0.201 120.708 120.500 0.011 0.000 2.549 128 R HA 0.648 4.987 4.340 -0.002 0.000 0.267 128 R C 1.204 177.545 176.300 0.068 0.000 1.045 128 R CA -0.965 55.206 56.100 0.118 0.000 1.115 128 R CB 0.554 30.921 30.300 0.110 0.000 1.121 128 R HN 0.446 nan 8.270 nan 0.000 0.543 129 R N 0.221 120.774 120.500 0.089 0.000 2.394 129 R HA 0.244 4.583 4.340 -0.002 0.000 0.220 129 R C -0.278 175.845 176.300 -0.295 0.000 0.887 129 R CA 0.245 56.224 56.100 -0.202 0.000 1.034 129 R CB 0.401 30.505 30.300 -0.327 0.000 1.179 129 R HN 0.334 nan 8.270 nan 0.000 0.561 130 F N 1.222 121.162 119.950 -0.016 0.000 2.432 130 F HA 0.460 4.986 4.527 -0.002 0.000 0.329 130 F C 0.774 176.554 175.800 -0.033 0.000 1.076 130 F CA -0.692 57.273 58.000 -0.058 0.000 1.018 130 F CB 1.359 40.276 39.000 -0.139 0.000 1.201 130 F HN -0.216 nan 8.300 nan 0.000 0.489 131 T N -1.479 113.196 114.554 0.201 0.000 2.956 131 T HA 0.559 4.908 4.350 -0.002 0.000 0.312 131 T C -1.564 173.214 174.700 0.130 0.000 1.151 131 T CA -0.885 61.292 62.100 0.129 0.000 1.024 131 T CB 1.199 70.124 68.868 0.094 0.000 1.140 131 T HN 0.917 nan 8.240 nan 0.000 0.473 132 C N 3.923 123.313 119.300 0.150 0.000 2.599 132 C HA 0.669 5.128 4.460 -0.002 0.000 0.354 132 C C 0.444 175.591 174.990 0.262 0.000 1.092 132 C CA -0.434 58.707 59.018 0.205 0.000 1.280 132 C CB -0.377 27.495 27.740 0.221 0.000 1.829 132 C HN 1.156 nan 8.230 nan 0.000 0.454 133 R N 4.183 124.792 120.500 0.183 0.000 3.336 133 R HA -0.176 4.163 4.340 -0.002 0.000 0.260 133 R C 1.145 177.510 176.300 0.109 0.000 1.032 133 R CA 1.070 57.248 56.100 0.130 0.000 0.693 133 R CB -1.911 28.457 30.300 0.113 0.000 1.134 133 R HN 2.101 nan 8.270 nan 0.000 0.433 134 G N -0.616 108.243 108.800 0.100 0.000 2.184 134 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.264 134 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.264 134 G C 0.049 175.005 174.900 0.093 0.000 0.975 134 G CA 0.998 46.146 45.100 0.080 0.000 0.642 134 G HN 0.413 nan 8.290 nan 0.000 0.536 135 K N 0.456 120.937 120.400 0.135 0.000 2.259 135 K HA 0.564 4.883 4.320 -0.002 0.000 0.249 135 K C -2.872 173.799 176.600 0.117 0.000 0.942 135 K CA -2.233 54.139 56.287 0.142 0.000 0.816 135 K CB 2.423 35.056 32.500 0.222 0.000 1.155 135 K HN -0.052 nan 8.250 nan 0.000 0.428 136 P HA 0.214 nan 4.420 nan 0.000 0.285 136 P C -0.844 176.445 177.300 -0.020 0.000 1.259 136 P CA -0.383 62.730 63.100 0.021 0.000 0.794 136 P CB 0.575 32.258 31.700 -0.028 0.000 0.940 137 I N 3.178 123.752 120.570 0.007 0.000 2.377 137 I HA 0.274 4.443 4.170 -0.002 0.000 0.293 137 I C 0.774 176.914 176.117 0.039 0.000 0.987 137 I CA -0.843 60.444 61.300 -0.021 0.000 1.185 137 I CB 0.466 38.420 38.000 -0.076 0.000 1.341 137 I HN 0.438 nan 8.210 nan 0.000 0.455 138 H N 4.825 123.969 119.070 0.123 0.000 2.771 138 H HA 0.215 4.770 4.556 -0.002 0.000 0.364 138 H C 0.261 175.745 175.328 0.261 0.000 1.133 138 H CA 0.405 56.581 56.048 0.214 0.000 1.423 138 H CB 0.562 30.427 29.762 0.171 0.000 1.425 138 H HN 0.413 nan 8.280 nan 0.000 0.606 139 H N 0.831 120.151 119.070 0.416 0.000 2.499 139 H HA 0.178 4.733 4.556 -0.002 0.000 0.352 139 H C -0.790 174.780 175.328 0.403 0.000 1.237 139 H CA -0.289 56.011 56.048 0.422 0.000 1.343 139 H CB 1.282 31.223 29.762 0.297 0.000 1.578 139 H HN 0.378 nan 8.280 nan 0.000 0.577 140 F N 1.525 121.655 119.950 0.299 0.000 2.536 140 F HA 0.194 4.720 4.527 -0.002 0.000 0.322 140 F C 0.104 176.005 175.800 0.169 0.000 1.144 140 F CA -0.894 57.219 58.000 0.188 0.000 0.924 140 F CB 0.207 39.289 39.000 0.137 0.000 1.181 140 F HN 0.577 nan 8.300 nan 0.000 0.438 141 L N 5.937 126.963 121.223 -0.328 0.000 4.179 141 L HA -0.309 4.030 4.340 -0.002 0.000 0.418 141 L C 1.228 178.069 176.870 -0.049 0.000 1.168 141 L CA 0.977 55.630 54.840 -0.311 0.000 0.972 141 L CB -1.833 39.871 42.059 -0.592 0.000 2.005 141 L HN 1.222 nan 8.230 nan 0.000 0.935 142 G N -1.279 107.554 108.800 0.054 0.000 2.168 142 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.263 142 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.263 142 G C 0.694 175.681 174.900 0.145 0.000 0.977 142 G CA 1.491 46.637 45.100 0.077 0.000 0.659 142 G HN 0.613 nan 8.290 nan 0.000 0.533 143 T N -3.696 110.970 114.554 0.187 0.000 3.151 143 T HA 0.446 4.795 4.350 -0.002 0.000 0.239 143 T C 1.243 176.110 174.700 0.279 0.000 0.979 143 T CA 1.089 63.314 62.100 0.208 0.000 1.194 143 T CB 0.017 68.992 68.868 0.178 0.000 0.982 143 T HN 1.345 nan 8.240 nan 0.000 0.428 144 S N 1.996 117.866 115.700 0.284 0.000 3.477 144 S HA -0.133 4.336 4.470 -0.002 0.000 0.426 144 S C 0.918 175.592 174.600 0.124 0.000 0.874 144 S CA 0.662 59.004 58.200 0.237 0.000 1.341 144 S CB -1.814 61.592 63.200 0.343 0.000 0.917 144 S HN 1.019 nan 8.310 nan 0.000 0.607 145 T N -2.585 111.982 114.554 0.022 0.000 3.081 145 T HA 0.230 4.579 4.350 -0.002 0.000 0.250 145 T C 0.488 175.260 174.700 0.119 0.000 1.100 145 T CA -0.038 62.066 62.100 0.006 0.000 1.038 145 T CB -0.158 68.700 68.868 -0.017 0.000 0.962 145 T HN 0.349 nan 8.240 nan 0.000 0.516 146 F N 3.115 123.106 119.950 0.068 0.000 2.783 146 F HA 0.629 5.155 4.527 -0.002 0.000 0.338 146 F C 0.837 176.679 175.800 0.070 0.000 1.178 146 F CA -1.317 56.776 58.000 0.154 0.000 1.343 146 F CB -1.312 37.717 39.000 0.048 0.000 1.496 146 F HN 0.176 nan 8.300 nan 0.000 0.583 147 S N -0.679 115.047 115.700 0.043 0.000 2.537 147 S HA 0.277 4.746 4.470 -0.002 0.000 0.270 147 S C 0.596 174.969 174.600 -0.377 0.000 1.142 147 S CA -0.548 57.569 58.200 -0.140 0.000 0.870 147 S CB 1.396 64.511 63.200 -0.141 0.000 1.112 147 S HN 0.366 nan 8.310 nan 0.000 0.466 148 Q N 0.863 120.456 119.800 -0.345 0.000 2.291 148 Q HA 0.029 4.368 4.340 -0.002 0.000 0.205 148 Q C -0.707 174.900 176.000 -0.654 0.000 0.970 148 Q CA 1.288 56.742 55.803 -0.582 0.000 0.876 148 Q CB 0.076 28.733 28.738 -0.135 0.000 0.935 148 Q HN 0.632 nan 8.270 nan 0.000 0.455 149 Y N -1.791 118.392 120.300 -0.194 0.000 2.534 149 Y HA 0.447 4.996 4.550 -0.002 0.000 0.345 149 Y C -0.204 175.732 175.900 0.059 0.000 1.031 149 Y CA -0.740 57.312 58.100 -0.080 0.000 1.022 149 Y CB 2.631 41.079 38.460 -0.020 0.000 1.292 149 Y HN -0.330 nan 8.280 nan 0.000 0.459 150 T N 1.068 115.760 114.554 0.230 0.000 2.821 150 T HA 0.706 5.055 4.350 -0.002 0.000 0.306 150 T C -2.192 172.614 174.700 0.177 0.000 1.313 150 T CA -0.550 61.732 62.100 0.303 0.000 1.012 150 T CB 1.161 70.191 68.868 0.270 0.000 1.298 150 T HN 0.342 nan 8.240 nan 0.000 0.502 151 V N 3.639 123.631 119.914 0.129 0.000 2.444 151 V HA 0.754 4.873 4.120 -0.002 0.000 0.294 151 V C 0.098 176.238 176.094 0.076 0.000 1.022 151 V CA -0.652 61.684 62.300 0.060 0.000 0.850 151 V CB 1.133 32.945 31.823 -0.019 0.000 0.992 151 V HN 0.854 nan 8.190 nan 0.000 0.426 152 V N 0.698 120.645 119.914 0.055 0.000 3.001 152 V HA 0.691 4.810 4.120 -0.002 0.000 0.314 152 V C -0.364 175.740 176.094 0.017 0.000 1.099 152 V CA -0.852 61.475 62.300 0.044 0.000 0.989 152 V CB 2.208 34.069 31.823 0.064 0.000 1.040 152 V HN 0.720 nan 8.190 nan 0.000 0.434 153 D N 1.588 121.989 120.400 0.002 0.000 2.362 153 D HA 0.092 4.731 4.640 -0.002 0.000 0.242 153 D C 0.869 177.182 176.300 0.021 0.000 1.132 153 D CA 0.278 54.283 54.000 0.008 0.000 0.907 153 D CB 1.845 42.637 40.800 -0.014 0.000 1.195 153 D HN 0.899 nan 8.370 nan 0.000 0.429 154 E N 1.293 121.520 120.200 0.044 0.000 2.097 154 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 154 E C 1.250 177.858 176.600 0.013 0.000 1.000 154 E CA 1.204 57.631 56.400 0.045 0.000 0.804 154 E CB 0.084 29.842 29.700 0.096 0.000 0.740 154 E HN 0.428 nan 8.360 nan 0.000 0.454 155 N N -0.103 118.592 118.700 -0.008 0.000 2.571 155 N HA -0.051 4.688 4.740 -0.002 0.000 0.189 155 N C 0.472 175.965 175.510 -0.029 0.000 1.154 155 N CA 0.947 53.979 53.050 -0.030 0.000 0.907 155 N CB 0.317 38.773 38.487 -0.052 0.000 0.977 155 N HN 0.089 nan 8.380 nan 0.000 0.449 156 A N -0.651 122.162 122.820 -0.012 0.000 2.594 156 A HA 0.497 4.816 4.320 -0.002 0.000 0.287 156 A C -0.275 177.319 177.584 0.016 0.000 1.227 156 A CA -0.437 51.600 52.037 -0.001 0.000 0.952 156 A CB 0.286 19.291 19.000 0.009 0.000 1.161 156 A HN 0.141 nan 8.150 nan 0.000 0.524 157 V N -0.104 119.814 119.914 0.006 0.000 2.808 157 V HA 0.779 4.899 4.120 -0.002 0.000 0.308 157 V C -1.070 175.022 176.094 -0.004 0.000 1.099 157 V CA -0.107 62.200 62.300 0.011 0.000 0.920 157 V CB 1.803 33.637 31.823 0.018 0.000 1.014 157 V HN 0.732 nan 8.190 nan 0.000 0.425 158 A N 6.064 128.880 122.820 -0.007 0.000 2.355 158 A HA 0.820 5.139 4.320 -0.002 0.000 0.317 158 A C -0.607 176.969 177.584 -0.013 0.000 1.094 158 A CA -0.806 51.220 52.037 -0.019 0.000 0.764 158 A CB 1.332 20.310 19.000 -0.038 0.000 1.230 158 A HN 0.976 nan 8.150 nan 0.000 0.448 159 K N 2.501 122.894 120.400 -0.013 0.000 2.118 159 K HA 0.735 5.054 4.320 -0.002 0.000 0.267 159 K C -0.218 176.375 176.600 -0.013 0.000 0.991 159 K CA -0.415 55.865 56.287 -0.011 0.000 0.916 159 K CB 1.016 33.511 32.500 -0.007 0.000 1.041 159 K HN 0.724 nan 8.250 nan 0.000 0.455 160 I N -2.534 118.028 120.570 -0.012 0.000 3.617 160 I HA 0.387 4.557 4.170 -0.002 0.000 0.283 160 I C -0.446 175.668 176.117 -0.005 0.000 1.160 160 I CA -1.268 60.026 61.300 -0.011 0.000 1.084 160 I CB 1.159 39.149 38.000 -0.016 0.000 1.365 160 I HN 0.605 nan 8.210 nan 0.000 0.494 161 D N 1.641 122.042 120.400 0.001 0.000 2.458 161 D HA 0.103 4.742 4.640 -0.002 0.000 0.243 161 D C 0.322 176.623 176.300 0.001 0.000 1.146 161 D CA 0.113 54.115 54.000 0.004 0.000 0.877 161 D CB 1.508 42.316 40.800 0.013 0.000 1.176 161 D HN 0.694 nan 8.370 nan 0.000 0.461 162 A N 3.296 126.115 122.820 -0.001 0.000 2.810 162 A HA 0.385 4.704 4.320 -0.002 0.000 0.247 162 A C 0.819 178.402 177.584 -0.001 0.000 1.576 162 A CA 0.555 52.590 52.037 -0.003 0.000 1.294 162 A CB -0.376 18.622 19.000 -0.004 0.000 0.976 162 A HN 0.567 nan 8.150 nan 0.000 0.631 163 A N -1.038 121.784 122.820 0.003 0.000 2.654 163 A HA 0.346 4.665 4.320 -0.002 0.000 0.203 163 A C 0.522 178.116 177.584 0.018 0.000 1.306 163 A CA 0.070 52.110 52.037 0.005 0.000 1.041 163 A CB -0.403 18.597 19.000 0.001 0.000 1.217 163 A HN 0.318 nan 8.150 nan 0.000 0.510 164 S N 3.801 119.513 115.700 0.021 0.000 2.510 164 S HA 0.371 4.840 4.470 -0.002 0.000 0.279 164 S C -2.450 172.162 174.600 0.021 0.000 1.284 164 S CA -0.485 57.738 58.200 0.038 0.000 1.059 164 S CB 0.360 63.567 63.200 0.010 0.000 0.901 164 S HN 0.408 nan 8.310 nan 0.000 0.491 165 P HA 0.090 nan 4.420 nan 0.000 0.266 165 P C 0.584 177.868 177.300 -0.028 0.000 1.419 165 P CA -0.079 63.035 63.100 0.025 0.000 1.112 165 P CB 0.037 31.779 31.700 0.070 0.000 1.438 166 L N 1.982 123.189 121.223 -0.026 0.000 2.270 166 L HA -0.226 4.113 4.340 -0.002 0.000 0.217 166 L C 1.711 178.562 176.870 -0.031 0.000 1.107 166 L CA 1.617 56.435 54.840 -0.037 0.000 0.772 166 L CB -0.865 41.181 42.059 -0.021 0.000 0.902 166 L HN 0.247 nan 8.230 nan 0.000 0.439 167 E N -0.112 120.078 120.200 -0.017 0.000 2.427 167 E HA -0.099 4.250 4.350 -0.002 0.000 0.196 167 E C 1.759 178.340 176.600 -0.032 0.000 1.028 167 E CA 0.700 57.097 56.400 -0.005 0.000 0.864 167 E CB 0.082 29.788 29.700 0.009 0.000 0.813 167 E HN 0.466 nan 8.360 nan 0.000 0.514 168 K N -0.582 119.767 120.400 -0.084 0.000 2.353 168 K HA 0.182 4.501 4.320 -0.002 0.000 0.206 168 K C 1.772 178.194 176.600 -0.298 0.000 1.191 168 K CA 0.153 56.347 56.287 -0.155 0.000 0.897 168 K CB -0.061 32.359 32.500 -0.135 0.000 1.283 168 K HN -0.117 nan 8.250 nan 0.000 0.477 169 V N 2.999 122.677 119.914 -0.392 0.000 2.982 169 V HA -0.264 3.855 4.120 -0.002 0.000 0.265 169 V C 2.250 178.221 176.094 -0.205 0.000 1.122 169 V CA 1.866 63.902 62.300 -0.440 0.000 1.143 169 V CB -0.849 30.763 31.823 -0.352 0.000 0.726 169 V HN 0.585 nan 8.190 nan 0.000 0.507 170 C N -1.568 117.661 119.300 -0.117 0.000 2.432 170 C HA -0.040 4.419 4.460 -0.002 0.000 0.280 170 C C 2.327 177.317 174.990 -0.001 0.000 1.353 170 C CA 0.262 59.260 59.018 -0.034 0.000 1.766 170 C CB -1.591 26.150 27.740 0.001 0.000 1.924 170 C HN 0.508 nan 8.230 nan 0.000 0.509 171 L N 0.838 122.046 121.223 -0.025 0.000 2.265 171 L HA -0.061 4.278 4.340 -0.002 0.000 0.215 171 L C 2.685 179.628 176.870 0.121 0.000 1.117 171 L CA 1.335 56.202 54.840 0.044 0.000 0.782 171 L CB -0.506 41.570 42.059 0.028 0.000 0.914 171 L HN 0.351 nan 8.230 nan 0.000 0.441 172 I N -0.173 120.435 120.570 0.063 0.000 2.614 172 I HA -0.147 4.022 4.170 -0.002 0.000 0.258 172 I C 2.496 178.728 176.117 0.192 0.000 1.189 172 I CA 0.972 62.357 61.300 0.142 0.000 1.462 172 I CB -0.679 37.341 38.000 0.033 0.000 1.092 172 I HN 0.260 nan 8.210 nan 0.000 0.442 173 G N -0.443 108.454 108.800 0.163 0.000 2.470 173 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 173 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 173 G C 1.296 176.407 174.900 0.351 0.000 1.121 173 G CA 1.114 46.353 45.100 0.233 0.000 0.766 173 G HN 0.527 nan 8.290 nan 0.000 0.553 174 C N -2.821 116.660 119.300 0.302 0.000 3.269 174 C HA 0.448 4.907 4.460 -0.002 0.000 0.227 174 C C 2.879 178.021 174.990 0.253 0.000 2.518 174 C CA 1.494 60.697 59.018 0.309 0.000 1.174 174 C CB -0.544 27.364 27.740 0.280 0.000 1.363 174 C HN 0.418 nan 8.230 nan 0.000 0.689 175 G N 0.885 109.794 108.800 0.183 0.000 2.649 175 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.220 175 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.220 175 G C 1.331 176.353 174.900 0.203 0.000 1.189 175 G CA 1.845 47.043 45.100 0.163 0.000 0.777 175 G HN 0.644 nan 8.290 nan 0.000 0.602 176 F N 1.945 121.955 119.950 0.100 0.000 2.084 176 F HA -0.057 4.469 4.527 -0.001 0.000 0.296 176 F C 3.069 178.955 175.800 0.143 0.000 1.111 176 F CA 1.964 60.012 58.000 0.079 0.000 1.224 176 F CB -0.477 38.530 39.000 0.011 0.000 0.991 176 F HN 0.172 nan 8.300 nan 0.000 0.471 177 S N -0.358 115.466 115.700 0.207 0.000 2.370 177 S HA -0.222 4.247 4.470 -0.002 0.000 0.226 177 S C 1.952 176.766 174.600 0.357 0.000 1.033 177 S CA 1.823 60.172 58.200 0.250 0.000 1.011 177 S CB -0.836 62.543 63.200 0.299 0.000 0.852 177 S HN 0.497 nan 8.310 nan 0.000 0.457 178 T N 1.540 116.279 114.554 0.309 0.000 2.674 178 T HA -0.063 4.286 4.350 -0.002 0.000 0.265 178 T C 2.083 176.858 174.700 0.124 0.000 1.039 178 T CA 1.468 63.724 62.100 0.261 0.000 1.150 178 T CB -0.922 68.076 68.868 0.217 0.000 0.864 178 T HN 0.556 nan 8.240 nan 0.000 0.427 179 G N -0.384 108.438 108.800 0.036 0.000 2.414 179 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.215 179 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.215 179 G C 1.376 176.182 174.900 -0.157 0.000 1.188 179 G CA 0.609 45.675 45.100 -0.058 0.000 0.783 179 G HN 0.467 nan 8.290 nan 0.000 0.537 180 Y N 1.757 121.810 120.300 -0.413 0.000 2.030 180 Y HA -0.118 4.431 4.550 -0.001 0.000 0.274 180 Y C 2.929 178.683 175.900 -0.242 0.000 1.153 180 Y CA 2.076 59.891 58.100 -0.475 0.000 1.115 180 Y CB -0.702 37.206 38.460 -0.921 0.000 0.969 180 Y HN 0.139 nan 8.280 nan 0.000 0.488 181 G N -1.430 107.409 108.800 0.066 0.000 2.475 181 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.220 181 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.220 181 G C 1.832 176.584 174.900 -0.246 0.000 1.125 181 G CA 1.179 46.127 45.100 -0.254 0.000 0.755 181 G HN 0.460 nan 8.290 nan 0.000 0.565 182 S N 0.721 116.357 115.700 -0.105 0.000 2.382 182 S HA 0.000 4.469 4.470 -0.002 0.000 0.228 182 S C 2.747 177.369 174.600 0.037 0.000 1.027 182 S CA 1.223 59.425 58.200 0.003 0.000 0.991 182 S CB -0.264 62.993 63.200 0.094 0.000 0.823 182 S HN 0.613 nan 8.310 nan 0.000 0.469 183 A N 0.902 123.600 122.820 -0.203 0.000 1.855 183 A HA 0.039 4.358 4.320 -0.002 0.000 0.213 183 A C 2.334 179.762 177.584 -0.260 0.000 1.195 183 A CA 1.267 53.151 52.037 -0.255 0.000 0.610 183 A CB -0.807 17.864 19.000 -0.549 0.000 0.837 183 A HN 0.327 nan 8.150 nan 0.000 0.444 184 V N 1.011 120.694 119.914 -0.384 0.000 2.283 184 V HA -0.192 3.927 4.120 -0.002 0.000 0.243 184 V C 2.168 178.097 176.094 -0.275 0.000 1.039 184 V CA 2.114 64.200 62.300 -0.356 0.000 1.016 184 V CB -0.869 30.691 31.823 -0.439 0.000 0.650 184 V HN 0.548 nan 8.190 nan 0.000 0.449 185 N N -0.152 118.356 118.700 -0.319 0.000 2.305 185 N HA -0.008 4.731 4.740 -0.002 0.000 0.179 185 N C 1.694 177.102 175.510 -0.171 0.000 1.019 185 N CA 1.145 54.023 53.050 -0.287 0.000 0.869 185 N CB -0.078 38.125 38.487 -0.474 0.000 1.000 185 N HN 0.357 nan 8.380 nan 0.000 0.431 186 V N 1.353 121.192 119.914 -0.125 0.000 2.300 186 V HA 0.062 4.181 4.120 -0.002 0.000 0.241 186 V C 2.429 178.518 176.094 -0.007 0.000 1.034 186 V CA 1.654 63.929 62.300 -0.042 0.000 1.021 186 V CB -0.992 30.836 31.823 0.007 0.000 0.662 186 V HN 0.220 nan 8.190 nan 0.000 0.458 187 A N -1.116 121.713 122.820 0.014 0.000 1.897 187 A HA -0.099 4.220 4.320 -0.002 0.000 0.215 187 A C 1.328 178.835 177.584 -0.129 0.000 1.181 187 A CA 1.352 53.385 52.037 -0.007 0.000 0.620 187 A CB -0.317 18.665 19.000 -0.030 0.000 0.821 187 A HN 0.581 nan 8.150 nan 0.000 0.443 188 K N -1.197 119.074 120.400 -0.216 0.000 3.203 188 K HA -0.100 4.219 4.320 -0.002 0.000 0.270 188 K C -0.490 175.864 176.600 -0.410 0.000 1.132 188 K CA 0.295 56.452 56.287 -0.216 0.000 0.794 188 K CB -2.283 30.169 32.500 -0.081 0.000 1.270 188 K HN 0.263 nan 8.250 nan 0.000 0.491 189 V N 1.699 121.195 119.914 -0.695 0.000 2.681 189 V HA -0.104 4.015 4.120 -0.002 0.000 0.306 189 V C 1.343 177.215 176.094 -0.369 0.000 1.077 189 V CA 1.190 62.906 62.300 -0.973 0.000 1.224 189 V CB 0.576 32.062 31.823 -0.561 0.000 0.879 189 V HN 0.473 nan 8.190 nan 0.000 0.494 190 T N 4.340 118.823 114.554 -0.119 0.000 2.902 190 T HA 0.533 4.882 4.350 -0.002 0.000 0.283 190 T C -2.639 172.092 174.700 0.052 0.000 1.009 190 T CA -2.390 59.735 62.100 0.041 0.000 1.051 190 T CB 1.677 70.638 68.868 0.156 0.000 0.999 190 T HN 0.436 nan 8.240 nan 0.000 0.474 191 P HA 0.257 nan 4.420 nan 0.000 0.266 191 P C 1.194 178.522 177.300 0.047 0.000 1.195 191 P CA 1.156 64.273 63.100 0.029 0.000 0.768 191 P CB 0.153 31.865 31.700 0.020 0.000 0.838 192 G N 1.620 110.446 108.800 0.044 0.000 2.184 192 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.264 192 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.264 192 G C 0.506 175.445 174.900 0.064 0.000 0.975 192 G CA 0.468 45.595 45.100 0.045 0.000 0.642 192 G HN 0.787 nan 8.290 nan 0.000 0.536 193 S N -0.812 114.950 115.700 0.104 0.000 2.617 193 S HA 0.641 5.110 4.470 -0.002 0.000 0.259 193 S C 0.115 174.799 174.600 0.141 0.000 1.301 193 S CA 0.660 58.954 58.200 0.156 0.000 0.984 193 S CB 1.750 65.152 63.200 0.337 0.000 0.954 193 S HN 0.570 nan 8.310 nan 0.000 0.572 194 T N 0.949 115.591 114.554 0.147 0.000 2.792 194 T HA 0.586 4.935 4.350 -0.002 0.000 0.280 194 T C -0.610 174.202 174.700 0.187 0.000 0.990 194 T CA -0.468 61.705 62.100 0.121 0.000 0.960 194 T CB 0.121 69.027 68.868 0.062 0.000 0.939 194 T HN 0.818 nan 8.240 nan 0.000 0.439 195 C N 2.407 121.826 119.300 0.198 0.000 2.667 195 C HA 1.004 5.463 4.460 -0.002 0.000 0.323 195 C C 0.199 175.312 174.990 0.204 0.000 1.214 195 C CA -0.945 58.243 59.018 0.283 0.000 1.721 195 C CB 1.042 29.003 27.740 0.369 0.000 2.275 195 C HN 0.992 nan 8.230 nan 0.000 0.491 196 A N 0.791 123.771 122.820 0.267 0.000 2.393 196 A HA 0.822 5.141 4.320 -0.002 0.000 0.306 196 A C -1.387 176.394 177.584 0.328 0.000 1.050 196 A CA -0.315 51.831 52.037 0.182 0.000 0.724 196 A CB 1.106 20.197 19.000 0.152 0.000 1.248 196 A HN 0.782 nan 8.150 nan 0.000 0.424 197 V N 2.454 122.475 119.914 0.177 0.000 2.409 197 V HA 0.371 4.490 4.120 -0.002 0.000 0.290 197 V C -1.324 174.872 176.094 0.169 0.000 1.017 197 V CA -0.226 62.232 62.300 0.263 0.000 0.841 197 V CB 0.882 32.780 31.823 0.126 0.000 1.003 197 V HN 0.713 nan 8.190 nan 0.000 0.426 198 F N 3.360 123.404 119.950 0.156 0.000 2.368 198 F HA 0.695 5.221 4.527 -0.002 0.000 0.362 198 F C 0.989 176.866 175.800 0.127 0.000 1.137 198 F CA -0.084 57.993 58.000 0.128 0.000 1.161 198 F CB 1.170 40.238 39.000 0.113 0.000 1.265 198 F HN 0.735 nan 8.300 nan 0.000 0.530 199 G N 3.925 112.869 108.800 0.239 0.000 3.400 199 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.679 199 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.679 199 G C -0.748 174.241 174.900 0.149 0.000 1.239 199 G CA -1.124 44.090 45.100 0.190 0.000 1.049 199 G HN 0.602 nan 8.290 nan 0.000 0.539 200 L N 2.638 123.940 121.223 0.133 0.000 3.094 200 L HA 0.428 4.767 4.340 -0.002 0.000 0.254 200 L C 1.660 178.585 176.870 0.092 0.000 1.298 200 L CA 0.052 54.962 54.840 0.118 0.000 1.050 200 L CB 0.167 42.315 42.059 0.148 0.000 1.420 200 L HN 0.725 nan 8.230 nan 0.000 0.548 201 G N -0.341 108.510 108.800 0.084 0.000 2.489 201 G HA2 0.265 4.224 3.960 -0.002 0.000 0.271 201 G HA3 0.265 4.224 3.960 -0.002 0.000 0.271 201 G C 1.098 176.039 174.900 0.070 0.000 1.427 201 G CA 0.226 45.364 45.100 0.063 0.000 1.057 201 G HN 0.275 nan 8.290 nan 0.000 0.532 202 G N -1.532 107.305 108.800 0.060 0.000 2.450 202 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.220 202 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.220 202 G C 1.564 176.522 174.900 0.097 0.000 1.130 202 G CA 1.443 46.593 45.100 0.082 0.000 0.760 202 G HN 0.406 nan 8.290 nan 0.000 0.557 203 V N 1.182 121.143 119.914 0.078 0.000 2.407 203 V HA 0.049 4.168 4.120 -0.002 0.000 0.245 203 V C 3.091 179.215 176.094 0.050 0.000 1.041 203 V CA 1.690 64.032 62.300 0.071 0.000 1.040 203 V CB -0.896 30.970 31.823 0.071 0.000 0.671 203 V HN 0.400 nan 8.190 nan 0.000 0.455 204 G N 0.293 109.133 108.800 0.066 0.000 2.421 204 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 204 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 204 G C 1.591 176.511 174.900 0.034 0.000 1.171 204 G CA 0.888 46.023 45.100 0.058 0.000 0.775 204 G HN 0.447 nan 8.290 nan 0.000 0.543 205 L N 0.899 122.163 121.223 0.067 0.000 2.127 205 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 205 L C 3.125 180.043 176.870 0.081 0.000 1.089 205 L CA 1.232 56.121 54.840 0.081 0.000 0.757 205 L CB -0.334 41.790 42.059 0.109 0.000 0.899 205 L HN 0.179 nan 8.230 nan 0.000 0.434 206 S N -0.253 115.492 115.700 0.075 0.000 2.406 206 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 206 S C 2.191 176.739 174.600 -0.087 0.000 1.020 206 S CA 1.000 59.223 58.200 0.039 0.000 0.965 206 S CB -0.144 63.038 63.200 -0.029 0.000 0.798 206 S HN 0.498 nan 8.310 nan 0.000 0.488 207 A N 1.199 123.932 122.820 -0.145 0.000 1.930 207 A HA -0.000 4.319 4.320 -0.002 0.000 0.217 207 A C 2.291 179.689 177.584 -0.310 0.000 1.175 207 A CA 1.173 53.012 52.037 -0.331 0.000 0.627 207 A CB -0.827 17.915 19.000 -0.430 0.000 0.815 207 A HN 0.322 nan 8.150 nan 0.000 0.443 208 V N 0.147 119.970 119.914 -0.151 0.000 2.255 208 V HA -0.379 3.740 4.120 -0.002 0.000 0.247 208 V C 2.659 178.724 176.094 -0.048 0.000 1.051 208 V CA 2.449 64.700 62.300 -0.082 0.000 1.018 208 V CB -0.777 31.046 31.823 -0.000 0.000 0.641 208 V HN 0.591 nan 8.190 nan 0.000 0.445 209 M N 0.152 119.771 119.600 0.032 0.000 2.082 209 M HA -0.188 4.291 4.480 -0.002 0.000 0.258 209 M C 2.269 178.599 176.300 0.051 0.000 1.069 209 M CA 2.391 57.768 55.300 0.128 0.000 1.102 209 M CB -1.049 31.732 32.600 0.303 0.000 1.336 209 M HN 0.528 nan 8.290 nan 0.000 0.404 210 G N -0.987 107.724 108.800 -0.149 0.000 2.432 210 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 210 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 210 G C 1.465 176.130 174.900 -0.392 0.000 1.135 210 G CA 0.883 45.627 45.100 -0.593 0.000 0.767 210 G HN 0.479 nan 8.290 nan 0.000 0.550 211 C N -0.213 118.916 119.300 -0.286 0.000 2.435 211 C HA 0.129 4.588 4.460 -0.002 0.000 0.279 211 C C 2.672 177.602 174.990 -0.101 0.000 1.321 211 C CA 1.011 59.911 59.018 -0.197 0.000 1.752 211 C CB -0.359 27.289 27.740 -0.153 0.000 1.959 211 C HN 0.530 nan 8.230 nan 0.000 0.500 212 K N 1.016 121.379 120.400 -0.061 0.000 2.116 212 K HA -0.001 4.318 4.320 -0.002 0.000 0.203 212 K C 2.074 178.675 176.600 0.001 0.000 1.052 212 K CA 1.208 57.490 56.287 -0.007 0.000 0.952 212 K CB -0.204 32.315 32.500 0.031 0.000 0.729 212 K HN 0.376 nan 8.250 nan 0.000 0.446 213 A N 0.914 123.729 122.820 -0.007 0.000 2.015 213 A HA -0.015 4.304 4.320 -0.002 0.000 0.219 213 A C 2.119 179.685 177.584 -0.030 0.000 1.163 213 A CA 1.537 53.587 52.037 0.022 0.000 0.646 213 A CB -0.421 18.623 19.000 0.074 0.000 0.806 213 A HN 0.422 nan 8.150 nan 0.000 0.448 214 A N -1.695 121.069 122.820 -0.094 0.000 2.169 214 A HA 0.404 4.723 4.320 -0.002 0.000 0.212 214 A C 1.701 179.256 177.584 -0.048 0.000 1.153 214 A CA 1.211 53.189 52.037 -0.098 0.000 0.756 214 A CB -0.766 18.133 19.000 -0.169 0.000 0.813 214 A HN 1.874 nan 8.150 nan 0.000 0.471 215 G N -1.598 107.187 108.800 -0.025 0.000 2.165 215 G HA2 0.167 4.126 3.960 -0.002 0.000 0.226 215 G HA3 0.167 4.126 3.960 -0.002 0.000 0.226 215 G C 0.295 175.201 174.900 0.011 0.000 1.035 215 G CA 0.212 45.312 45.100 0.000 0.000 0.744 215 G HN 1.489 nan 8.290 nan 0.000 0.501 216 A N -0.380 122.445 122.820 0.009 0.000 2.445 216 A HA 0.808 5.127 4.320 -0.002 0.000 0.242 216 A C 1.619 179.226 177.584 0.039 0.000 1.075 216 A CA 0.953 53.013 52.037 0.039 0.000 0.777 216 A CB 0.600 19.629 19.000 0.050 0.000 1.013 216 A HN 1.802 nan 8.150 nan 0.000 0.493 217 A N 2.421 125.270 122.820 0.047 0.000 1.903 217 A HA 0.179 4.498 4.320 -0.002 0.000 0.213 217 A C 1.243 178.846 177.584 0.033 0.000 1.185 217 A CA 0.811 52.869 52.037 0.036 0.000 0.628 217 A CB 0.046 19.066 19.000 0.033 0.000 0.830 217 A HN 0.764 nan 8.150 nan 0.000 0.446 218 R N -0.889 119.636 120.500 0.042 0.000 2.621 218 R HA 0.669 5.008 4.340 -0.002 0.000 0.292 218 R C -1.726 174.601 176.300 0.046 0.000 0.969 218 R CA -0.345 55.776 56.100 0.034 0.000 0.887 218 R CB 1.776 32.093 30.300 0.027 0.000 1.180 218 R HN 0.249 nan 8.270 nan 0.000 0.450 219 I N 4.794 125.381 120.570 0.028 0.000 2.521 219 I HA 0.325 4.494 4.170 -0.002 0.000 0.277 219 I C -0.378 175.738 176.117 -0.001 0.000 1.054 219 I CA -0.433 60.885 61.300 0.030 0.000 1.117 219 I CB 1.459 39.471 38.000 0.019 0.000 1.217 219 I HN 0.423 nan 8.210 nan 0.000 0.469 220 I N 5.333 125.899 120.570 -0.007 0.000 2.322 220 I HA 0.417 4.586 4.170 -0.002 0.000 0.292 220 I C 0.718 176.779 176.117 -0.092 0.000 1.060 220 I CA -0.218 61.043 61.300 -0.065 0.000 1.309 220 I CB 1.121 39.076 38.000 -0.075 0.000 1.415 220 I HN 0.571 nan 8.210 nan 0.000 0.492 221 A N 7.206 129.952 122.820 -0.124 0.000 2.276 221 A HA 0.649 4.968 4.320 -0.002 0.000 0.300 221 A C -0.333 177.147 177.584 -0.172 0.000 1.235 221 A CA -0.406 51.569 52.037 -0.103 0.000 0.867 221 A CB 0.657 19.630 19.000 -0.045 0.000 1.137 221 A HN 0.494 nan 8.150 nan 0.000 0.527 222 V N 3.501 123.313 119.914 -0.171 0.000 2.459 222 V HA 0.616 4.735 4.120 -0.002 0.000 0.295 222 V C -0.503 175.626 176.094 0.058 0.000 1.029 222 V CA -0.411 61.777 62.300 -0.187 0.000 0.874 222 V CB 1.562 33.006 31.823 -0.632 0.000 0.985 222 V HN 0.980 nan 8.190 nan 0.000 0.438 223 D N 2.058 122.601 120.400 0.238 0.000 2.706 223 D HA 0.273 4.912 4.640 -0.002 0.000 0.227 223 D C 0.444 176.895 176.300 0.252 0.000 1.233 223 D CA -0.476 53.682 54.000 0.263 0.000 0.768 223 D CB 2.108 43.079 40.800 0.284 0.000 1.490 223 D HN 0.460 nan 8.370 nan 0.000 0.458 224 I N -0.427 120.226 120.570 0.139 0.000 3.059 224 I HA 0.187 4.356 4.170 -0.002 0.000 0.270 224 I C 0.658 176.768 176.117 -0.013 0.000 1.238 224 I CA 0.141 61.496 61.300 0.092 0.000 1.478 224 I CB -0.046 38.004 38.000 0.084 0.000 1.097 224 I HN -0.012 nan 8.210 nan 0.000 0.455 225 N N 2.675 121.330 118.700 -0.075 0.000 2.521 225 N HA 0.070 4.809 4.740 -0.002 0.000 0.236 225 N C 0.717 175.948 175.510 -0.465 0.000 1.067 225 N CA 0.071 53.018 53.050 -0.172 0.000 0.939 225 N CB 1.002 39.429 38.487 -0.099 0.000 1.201 225 N HN 0.049 nan 8.380 nan 0.000 0.511 226 K N 1.445 121.536 120.400 -0.515 0.000 2.218 226 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 226 K C 0.316 176.524 176.600 -0.653 0.000 1.046 226 K CA 1.291 57.083 56.287 -0.825 0.000 0.933 226 K CB 0.202 32.513 32.500 -0.315 0.000 0.728 226 K HN 0.504 nan 8.250 nan 0.000 0.454 227 D N -0.119 120.071 120.400 -0.349 0.000 2.378 227 D HA -0.086 4.553 4.640 -0.002 0.000 0.227 227 D C 1.110 177.323 176.300 -0.146 0.000 1.012 227 D CA 0.576 54.465 54.000 -0.184 0.000 0.905 227 D CB 0.234 40.975 40.800 -0.097 0.000 0.895 227 D HN 0.130 nan 8.370 nan 0.000 0.532 228 K N -0.100 120.158 120.400 -0.237 0.000 2.323 228 K HA 0.054 4.373 4.320 -0.002 0.000 0.197 228 K C 1.680 178.354 176.600 0.123 0.000 1.043 228 K CA 0.001 56.257 56.287 -0.052 0.000 0.997 228 K CB -0.186 32.303 32.500 -0.019 0.000 0.807 228 K HN 0.117 nan 8.250 nan 0.000 0.497 229 F N 1.923 121.890 119.950 0.028 0.000 2.120 229 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 229 F C 2.445 178.261 175.800 0.026 0.000 1.095 229 F CA 0.720 58.735 58.000 0.025 0.000 1.249 229 F CB -1.471 37.542 39.000 0.022 0.000 0.995 229 F HN -0.008 nan 8.300 nan 0.000 0.480 230 A N 0.071 123.010 122.820 0.199 0.000 1.902 230 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 230 A C 2.412 180.057 177.584 0.103 0.000 1.181 230 A CA 1.491 53.601 52.037 0.121 0.000 0.623 230 A CB -0.486 18.561 19.000 0.078 0.000 0.818 230 A HN 0.127 nan 8.150 nan 0.000 0.443 231 K N -0.224 120.236 120.400 0.101 0.000 2.026 231 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 231 K C 2.352 179.014 176.600 0.103 0.000 1.048 231 K CA 1.324 57.665 56.287 0.091 0.000 0.929 231 K CB -0.820 31.731 32.500 0.085 0.000 0.713 231 K HN 0.441 nan 8.250 nan 0.000 0.439 232 A N 1.728 124.625 122.820 0.130 0.000 1.883 232 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 232 A C 2.176 179.810 177.584 0.083 0.000 1.186 232 A CA 2.023 54.129 52.037 0.115 0.000 0.624 232 A CB -0.398 18.690 19.000 0.146 0.000 0.822 232 A HN 0.160 nan 8.150 nan 0.000 0.444 233 K N -0.272 120.179 120.400 0.085 0.000 2.032 233 K HA -0.171 4.149 4.320 -0.002 0.000 0.209 233 K C 2.035 178.670 176.600 0.058 0.000 1.048 233 K CA 1.827 58.149 56.287 0.059 0.000 0.927 233 K CB -0.296 32.242 32.500 0.063 0.000 0.712 233 K HN 0.695 nan 8.250 nan 0.000 0.441 234 E N 0.113 120.353 120.200 0.067 0.000 2.118 234 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 234 E C 1.317 177.960 176.600 0.070 0.000 0.992 234 E CA 0.980 57.417 56.400 0.063 0.000 0.804 234 E CB 0.029 29.767 29.700 0.063 0.000 0.741 234 E HN 0.240 nan 8.360 nan 0.000 0.458 235 L N -1.188 120.083 121.223 0.080 0.000 2.599 235 L HA 0.189 4.528 4.340 -0.002 0.000 0.230 235 L C 1.488 178.406 176.870 0.080 0.000 1.141 235 L CA 0.576 55.471 54.840 0.093 0.000 0.877 235 L CB 0.407 42.531 42.059 0.108 0.000 1.009 235 L HN 0.437 nan 8.230 nan 0.000 0.447 236 G N -0.618 108.218 108.800 0.061 0.000 2.367 236 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.181 236 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.181 236 G C 0.396 175.314 174.900 0.030 0.000 1.000 236 G CA -0.228 44.900 45.100 0.047 0.000 0.693 236 G HN 0.338 nan 8.290 nan 0.000 0.480 237 A N 1.356 124.192 122.820 0.027 0.000 2.524 237 A HA 0.543 4.862 4.320 -0.002 0.000 0.250 237 A C 1.758 179.340 177.584 -0.003 0.000 1.078 237 A CA 1.648 53.690 52.037 0.007 0.000 0.761 237 A CB 0.168 19.168 19.000 -0.000 0.000 1.012 237 A HN 1.421 nan 8.150 nan 0.000 0.500 238 T N -0.206 114.343 114.554 -0.008 0.000 2.995 238 T HA 0.081 4.430 4.350 -0.002 0.000 0.269 238 T C 0.414 175.095 174.700 -0.031 0.000 1.091 238 T CA 1.187 63.281 62.100 -0.010 0.000 1.128 238 T CB -0.435 68.431 68.868 -0.003 0.000 0.891 238 T HN 0.910 nan 8.240 nan 0.000 0.492 239 E N -1.026 119.137 120.200 -0.062 0.000 2.388 239 E HA 0.457 4.806 4.350 -0.002 0.000 0.281 239 E C -1.928 174.553 176.600 -0.198 0.000 1.046 239 E CA -1.164 55.173 56.400 -0.106 0.000 0.825 239 E CB 0.784 30.435 29.700 -0.082 0.000 1.243 239 E HN 0.151 nan 8.360 nan 0.000 0.438 240 C N 1.699 120.795 119.300 -0.341 0.000 2.455 240 C HA 0.737 5.196 4.460 -0.002 0.000 0.320 240 C C -0.554 174.029 174.990 -0.679 0.000 1.226 240 C CA -0.492 58.103 59.018 -0.705 0.000 1.569 240 C CB 0.203 27.152 27.740 -1.318 0.000 2.200 240 C HN 0.634 nan 8.230 nan 0.000 0.491 241 I N 3.243 123.494 120.570 -0.531 0.000 2.689 241 I HA 0.467 4.636 4.170 -0.002 0.000 0.299 241 I C -0.334 175.803 176.117 0.034 0.000 1.059 241 I CA -0.136 61.066 61.300 -0.164 0.000 1.055 241 I CB 1.626 39.583 38.000 -0.071 0.000 1.243 241 I HN 0.624 nan 8.210 nan 0.000 0.425 242 N N 6.577 125.434 118.700 0.262 0.000 2.483 242 N HA 0.414 5.153 4.740 -0.002 0.000 0.267 242 N C -2.330 173.374 175.510 0.322 0.000 0.998 242 N CA -2.179 51.076 53.050 0.341 0.000 0.918 242 N CB 2.426 41.123 38.487 0.350 0.000 1.215 242 N HN 0.144 nan 8.380 nan 0.000 0.500 243 P HA -0.169 nan 4.420 nan 0.000 0.217 243 P C 0.787 178.252 177.300 0.274 0.000 1.151 243 P CA 1.568 64.826 63.100 0.264 0.000 0.849 243 P CB 0.394 32.202 31.700 0.179 0.000 0.787 244 Q N -1.040 118.870 119.800 0.183 0.000 2.226 244 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 244 Q C 1.252 177.290 176.000 0.063 0.000 0.975 244 Q CA 1.089 56.961 55.803 0.115 0.000 0.866 244 Q CB -0.498 28.288 28.738 0.079 0.000 0.915 244 Q HN 0.338 nan 8.270 nan 0.000 0.440 245 D N -0.694 119.710 120.400 0.007 0.000 2.348 245 D HA -0.058 4.581 4.640 -0.002 0.000 0.216 245 D C -0.368 175.710 176.300 -0.369 0.000 0.970 245 D CA 0.851 54.718 54.000 -0.222 0.000 0.889 245 D CB 0.081 40.642 40.800 -0.398 0.000 0.912 245 D HN 0.213 nan 8.370 nan 0.000 0.524 246 Y N -0.191 120.127 120.300 0.031 0.000 2.457 246 Y HA 0.304 4.853 4.550 -0.001 0.000 0.333 246 Y C 1.454 177.368 175.900 0.023 0.000 1.119 246 Y CA -0.835 57.280 58.100 0.024 0.000 1.143 246 Y CB 1.608 40.081 38.460 0.022 0.000 1.230 246 Y HN -0.416 nan 8.280 nan 0.000 0.469 247 K N 0.973 121.483 120.400 0.185 0.000 2.358 247 K HA 0.125 4.444 4.320 -0.002 0.000 0.197 247 K C -0.177 176.486 176.600 0.105 0.000 1.025 247 K CA 0.160 56.512 56.287 0.109 0.000 1.104 247 K CB 0.371 32.913 32.500 0.071 0.000 0.855 247 K HN 0.577 nan 8.250 nan 0.000 0.531 248 K N 1.266 121.749 120.400 0.139 0.000 2.318 248 K HA 0.350 4.669 4.320 -0.002 0.000 0.249 248 K C -2.801 173.825 176.600 0.042 0.000 0.942 248 K CA -2.329 54.001 56.287 0.072 0.000 0.808 248 K CB 1.644 34.177 32.500 0.055 0.000 1.189 248 K HN -0.281 nan 8.250 nan 0.000 0.428 249 P HA -0.054 nan 4.420 nan 0.000 0.261 249 P C 0.525 177.805 177.300 -0.033 0.000 1.183 249 P CA -0.039 63.064 63.100 0.006 0.000 0.761 249 P CB 0.347 32.045 31.700 -0.002 0.000 0.785 250 I N 3.756 124.320 120.570 -0.010 0.000 2.185 250 I HA -0.329 3.840 4.170 -0.002 0.000 0.246 250 I C 2.183 178.291 176.117 -0.015 0.000 1.088 250 I CA 1.775 63.051 61.300 -0.040 0.000 1.347 250 I CB -0.546 37.506 38.000 0.087 0.000 1.041 250 I HN 0.451 nan 8.210 nan 0.000 0.415 251 Q N 0.298 120.116 119.800 0.030 0.000 2.050 251 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 251 Q C 1.916 177.895 176.000 -0.036 0.000 0.980 251 Q CA 2.078 57.891 55.803 0.018 0.000 0.840 251 Q CB -1.004 27.726 28.738 -0.015 0.000 0.898 251 Q HN 0.628 nan 8.270 nan 0.000 0.424 252 E N 0.787 120.956 120.200 -0.051 0.000 2.077 252 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 252 E C 2.310 178.858 176.600 -0.087 0.000 0.989 252 E CA 1.438 57.801 56.400 -0.062 0.000 0.800 252 E CB -0.060 29.610 29.700 -0.049 0.000 0.746 252 E HN 0.181 nan 8.360 nan 0.000 0.452 253 V N 1.562 121.391 119.914 -0.141 0.000 2.332 253 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 253 V C 2.290 178.280 176.094 -0.174 0.000 1.055 253 V CA 1.516 63.678 62.300 -0.229 0.000 1.038 253 V CB -0.429 31.078 31.823 -0.527 0.000 0.651 253 V HN 0.274 nan 8.190 nan 0.000 0.450 254 L N -0.872 120.271 121.223 -0.133 0.000 2.156 254 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 254 L C 2.558 179.398 176.870 -0.051 0.000 1.095 254 L CA 1.431 56.221 54.840 -0.084 0.000 0.770 254 L CB -0.417 41.618 42.059 -0.039 0.000 0.914 254 L HN 0.282 nan 8.230 nan 0.000 0.439 255 K N 0.053 120.423 120.400 -0.051 0.000 2.062 255 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 255 K C 1.904 178.483 176.600 -0.036 0.000 1.051 255 K CA 1.141 57.401 56.287 -0.045 0.000 0.941 255 K CB -0.012 32.449 32.500 -0.065 0.000 0.719 255 K HN 0.287 nan 8.250 nan 0.000 0.440 256 E N 0.669 120.843 120.200 -0.044 0.000 2.265 256 E HA -0.166 4.183 4.350 -0.002 0.000 0.196 256 E C 1.651 178.237 176.600 -0.023 0.000 0.996 256 E CA 1.213 57.594 56.400 -0.032 0.000 0.832 256 E CB -0.046 29.634 29.700 -0.033 0.000 0.756 256 E HN 0.439 nan 8.360 nan 0.000 0.491 257 M N -1.425 118.157 119.600 -0.030 0.000 2.383 257 M HA 0.194 4.673 4.480 -0.002 0.000 0.247 257 M C 0.816 177.110 176.300 -0.011 0.000 1.117 257 M CA 0.401 55.688 55.300 -0.020 0.000 0.995 257 M CB 0.492 33.075 32.600 -0.029 0.000 1.480 257 M HN -0.140 nan 8.290 nan 0.000 0.485 258 T N -4.430 110.121 114.554 -0.005 0.000 3.275 258 T HA 0.228 4.577 4.350 -0.002 0.000 0.298 258 T C -0.381 174.333 174.700 0.023 0.000 0.988 258 T CA -0.424 61.681 62.100 0.008 0.000 0.936 258 T CB -0.150 68.724 68.868 0.010 0.000 1.159 258 T HN 0.394 nan 8.240 nan 0.000 0.519 259 D N 1.392 121.804 120.400 0.020 0.000 2.828 259 D HA -0.115 4.524 4.640 -0.002 0.000 0.241 259 D C 1.301 177.652 176.300 0.085 0.000 1.142 259 D CA 1.779 55.800 54.000 0.035 0.000 0.755 259 D CB -1.634 39.182 40.800 0.026 0.000 1.014 259 D HN 1.025 nan 8.370 nan 0.000 0.420 260 G N -1.316 107.513 108.800 0.048 0.000 2.279 260 G HA2 0.172 4.131 3.960 -0.002 0.000 0.223 260 G HA3 0.172 4.131 3.960 -0.002 0.000 0.223 260 G C 0.644 175.522 174.900 -0.036 0.000 1.015 260 G CA 0.591 45.702 45.100 0.017 0.000 0.621 260 G HN 1.651 nan 8.290 nan 0.000 0.506 261 G N -1.874 106.957 108.800 0.052 0.000 2.353 261 G HA2 0.565 4.524 3.960 -0.002 0.000 0.308 261 G HA3 0.565 4.524 3.960 -0.002 0.000 0.308 261 G C -0.138 174.788 174.900 0.044 0.000 1.418 261 G CA 0.449 45.558 45.100 0.015 0.000 0.966 261 G HN 1.832 nan 8.290 nan 0.000 0.638 262 V N -1.554 118.370 119.914 0.016 0.000 3.336 262 V HA 0.618 4.737 4.120 -0.002 0.000 0.304 262 V C 0.791 176.854 176.094 -0.053 0.000 1.073 262 V CA 0.650 62.958 62.300 0.012 0.000 1.074 262 V CB 1.490 33.343 31.823 0.049 0.000 1.161 262 V HN 0.670 nan 8.190 nan 0.000 0.460 263 D N 0.073 120.414 120.400 -0.098 0.000 2.201 263 D HA 0.158 4.797 4.640 -0.002 0.000 0.209 263 D C -0.074 175.812 176.300 -0.691 0.000 0.961 263 D CA 1.619 55.394 54.000 -0.375 0.000 0.861 263 D CB 0.155 40.762 40.800 -0.321 0.000 0.997 263 D HN 0.560 nan 8.370 nan 0.000 0.486 264 F N 0.652 120.586 119.950 -0.025 0.000 2.579 264 F HA 0.260 4.786 4.527 -0.001 0.000 0.325 264 F C -0.049 175.652 175.800 -0.165 0.000 1.162 264 F CA -1.014 56.901 58.000 -0.142 0.000 0.946 264 F CB 1.800 40.754 39.000 -0.076 0.000 1.211 264 F HN -0.326 nan 8.300 nan 0.000 0.447 265 S N 1.857 117.469 115.700 -0.147 0.000 2.537 265 S HA 0.856 5.325 4.470 -0.002 0.000 0.301 265 S C -1.172 173.244 174.600 -0.306 0.000 1.092 265 S CA -0.698 57.492 58.200 -0.017 0.000 1.048 265 S CB 1.606 64.853 63.200 0.079 0.000 1.053 265 S HN 0.309 nan 8.310 nan 0.000 0.501 266 F N 0.496 120.583 119.950 0.229 0.000 2.547 266 F HA 0.466 4.992 4.527 -0.001 0.000 0.316 266 F C 0.260 176.186 175.800 0.211 0.000 1.121 266 F CA -0.690 57.420 58.000 0.182 0.000 0.911 266 F CB 1.817 40.903 39.000 0.144 0.000 1.179 266 F HN 0.568 nan 8.300 nan 0.000 0.443 267 E N 3.044 123.404 120.200 0.267 0.000 2.081 267 E HA 0.400 4.749 4.350 -0.002 0.000 0.276 267 E C -0.909 175.820 176.600 0.214 0.000 0.950 267 E CA -0.170 56.337 56.400 0.179 0.000 0.776 267 E CB 1.563 31.297 29.700 0.057 0.000 1.094 267 E HN 0.504 nan 8.360 nan 0.000 0.402 268 V N 6.760 126.814 119.914 0.234 0.000 2.759 268 V HA 0.241 4.360 4.120 -0.002 0.000 0.342 268 V C 0.773 176.965 176.094 0.163 0.000 1.228 268 V CA -0.037 62.374 62.300 0.185 0.000 1.302 268 V CB -0.520 31.405 31.823 0.170 0.000 1.496 268 V HN 0.596 nan 8.190 nan 0.000 0.628 269 I N 0.314 120.977 120.570 0.156 0.000 3.738 269 I HA 0.622 4.791 4.170 -0.002 0.000 0.250 269 I C 1.602 177.806 176.117 0.145 0.000 1.117 269 I CA 0.616 62.005 61.300 0.148 0.000 1.624 269 I CB 0.507 38.597 38.000 0.151 0.000 1.637 269 I HN 0.386 nan 8.210 nan 0.000 0.431 270 G N 1.931 110.796 108.800 0.108 0.000 2.165 270 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.144 270 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.144 270 G C -0.187 174.733 174.900 0.033 0.000 1.049 270 G CA -0.690 44.453 45.100 0.071 0.000 0.741 270 G HN 0.165 nan 8.290 nan 0.000 0.493 271 R N -0.455 120.071 120.500 0.044 0.000 2.664 271 R HA 0.709 5.048 4.340 -0.002 0.000 0.286 271 R C 1.434 177.746 176.300 0.020 0.000 0.967 271 R CA -0.905 55.213 56.100 0.030 0.000 0.933 271 R CB 1.344 31.673 30.300 0.048 0.000 1.146 271 R HN 0.067 nan 8.270 nan 0.000 0.468 272 L N 1.258 122.490 121.223 0.015 0.000 2.072 272 L HA -0.180 4.159 4.340 -0.002 0.000 0.205 272 L C 1.846 178.722 176.870 0.011 0.000 1.079 272 L CA 1.251 56.102 54.840 0.019 0.000 0.752 272 L CB -0.402 41.667 42.059 0.017 0.000 0.906 272 L HN 0.772 nan 8.230 nan 0.000 0.436 273 D N -0.492 119.913 120.400 0.008 0.000 2.144 273 D HA -0.198 4.441 4.640 -0.002 0.000 0.199 273 D C 1.876 178.157 176.300 -0.033 0.000 0.984 273 D CA 1.987 55.986 54.000 -0.001 0.000 0.834 273 D CB -0.730 40.080 40.800 0.017 0.000 0.955 273 D HN 0.380 nan 8.370 nan 0.000 0.465 274 T N -1.918 112.616 114.554 -0.033 0.000 2.942 274 T HA 0.029 4.378 4.350 -0.002 0.000 0.265 274 T C 2.251 176.800 174.700 -0.251 0.000 1.062 274 T CA 0.596 62.624 62.100 -0.121 0.000 1.139 274 T CB -0.412 68.452 68.868 -0.008 0.000 0.883 274 T HN 0.062 nan 8.240 nan 0.000 0.468 275 M N -0.135 119.405 119.600 -0.100 0.000 2.229 275 M HA 0.135 4.614 4.480 -0.002 0.000 0.264 275 M C 2.358 178.621 176.300 -0.062 0.000 1.063 275 M CA 1.315 56.595 55.300 -0.034 0.000 1.114 275 M CB -0.371 32.285 32.600 0.094 0.000 1.387 275 M HN 0.240 nan 8.290 nan 0.000 0.420 276 M N 0.546 120.098 119.600 -0.079 0.000 2.123 276 M HA 0.018 4.497 4.480 -0.002 0.000 0.263 276 M C 2.209 178.387 176.300 -0.203 0.000 1.069 276 M CA 2.000 57.227 55.300 -0.121 0.000 1.133 276 M CB -0.659 31.901 32.600 -0.067 0.000 1.356 276 M HN 0.174 nan 8.290 nan 0.000 0.415 277 A N -1.264 121.429 122.820 -0.211 0.000 1.908 277 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 277 A C 2.378 179.758 177.584 -0.340 0.000 1.181 277 A CA 2.300 54.207 52.037 -0.216 0.000 0.627 277 A CB -1.432 17.479 19.000 -0.148 0.000 0.818 277 A HN 0.585 nan 8.150 nan 0.000 0.445 278 S N -0.978 114.357 115.700 -0.608 0.000 2.382 278 S HA -0.138 4.331 4.470 -0.002 0.000 0.228 278 S C 1.897 176.317 174.600 -0.299 0.000 1.027 278 S CA 1.531 59.389 58.200 -0.570 0.000 0.991 278 S CB -0.417 62.439 63.200 -0.574 0.000 0.823 278 S HN 0.514 nan 8.310 nan 0.000 0.469 279 L N 0.887 121.896 121.223 -0.356 0.000 2.072 279 L HA 0.146 4.485 4.340 -0.002 0.000 0.205 279 L C 1.898 178.552 176.870 -0.360 0.000 1.079 279 L CA 1.474 56.018 54.840 -0.495 0.000 0.752 279 L CB -0.614 40.940 42.059 -0.842 0.000 0.906 279 L HN 0.269 nan 8.230 nan 0.000 0.436 280 L N -0.126 120.928 121.223 -0.282 0.000 2.201 280 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 280 L C 2.696 179.481 176.870 -0.143 0.000 1.105 280 L CA 1.686 56.405 54.840 -0.202 0.000 0.775 280 L CB -1.241 40.722 42.059 -0.160 0.000 0.913 280 L HN 0.696 nan 8.230 nan 0.000 0.440 281 C N -2.343 116.899 119.300 -0.095 0.000 2.562 281 C HA 0.195 4.654 4.460 -0.002 0.000 0.266 281 C C 1.526 176.489 174.990 -0.045 0.000 1.382 281 C CA -1.180 57.820 59.018 -0.029 0.000 1.742 281 C CB -2.147 25.651 27.740 0.097 0.000 1.812 281 C HN 0.619 nan 8.230 nan 0.000 0.559 282 C N 1.035 120.279 119.300 -0.093 0.000 2.401 282 C HA 0.438 4.897 4.460 -0.002 0.000 0.365 282 C C 0.699 175.629 174.990 -0.100 0.000 1.250 282 C CA -0.821 58.141 59.018 -0.093 0.000 2.131 282 C CB -0.581 27.075 27.740 -0.140 0.000 2.445 282 C HN 0.672 nan 8.230 nan 0.000 0.550 283 H N 2.446 121.436 119.070 -0.134 0.000 3.140 283 H HA -0.056 4.499 4.556 -0.002 0.000 0.316 283 H C 1.466 176.717 175.328 -0.129 0.000 0.986 283 H CA 1.939 57.915 56.048 -0.121 0.000 1.397 283 H CB 0.752 30.443 29.762 -0.117 0.000 1.377 283 H HN 0.987 nan 8.280 nan 0.000 0.585 284 E N 3.214 123.212 120.200 -0.337 0.000 2.401 284 E HA -0.087 4.262 4.350 -0.002 0.000 0.199 284 E C 1.075 177.664 176.600 -0.018 0.000 1.023 284 E CA 1.001 57.294 56.400 -0.179 0.000 0.859 284 E CB 0.185 29.748 29.700 -0.230 0.000 0.780 284 E HN 0.542 nan 8.360 nan 0.000 0.523 285 A N 0.513 123.465 122.820 0.220 0.000 2.192 285 A HA 0.183 4.502 4.320 -0.002 0.000 0.208 285 A C 1.775 179.384 177.584 0.042 0.000 1.220 285 A CA 0.317 52.434 52.037 0.133 0.000 0.900 285 A CB 0.352 19.446 19.000 0.156 0.000 0.937 285 A HN 0.569 nan 8.150 nan 0.000 0.487 286 C N -1.988 117.331 119.300 0.033 0.000 3.489 286 C HA 0.613 5.072 4.460 -0.002 0.000 0.264 286 C C 0.937 175.823 174.990 -0.173 0.000 2.026 286 C CA -0.491 58.467 59.018 -0.100 0.000 1.705 286 C CB -0.660 26.978 27.740 -0.170 0.000 3.389 286 C HN 0.507 nan 8.230 nan 0.000 0.459 287 G N 0.852 109.574 108.800 -0.130 0.000 2.367 287 G HA2 0.573 4.532 3.960 -0.002 0.000 0.314 287 G HA3 0.573 4.532 3.960 -0.002 0.000 0.314 287 G C -0.695 174.069 174.900 -0.227 0.000 1.130 287 G CA 0.011 44.977 45.100 -0.223 0.000 0.864 287 G HN 0.321 nan 8.290 nan 0.000 0.486 288 T N 0.794 115.163 114.554 -0.308 0.000 2.786 288 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 288 T C -0.133 174.493 174.700 -0.124 0.000 0.992 288 T CA -0.251 61.764 62.100 -0.142 0.000 0.954 288 T CB 1.433 70.296 68.868 -0.007 0.000 0.934 288 T HN 0.443 nan 8.240 nan 0.000 0.440 289 S N 2.751 118.406 115.700 -0.076 0.000 2.437 289 S HA 0.643 5.112 4.470 -0.002 0.000 0.305 289 S C -0.412 174.230 174.600 0.071 0.000 1.109 289 S CA -0.572 57.581 58.200 -0.078 0.000 1.099 289 S CB 0.421 63.512 63.200 -0.181 0.000 1.004 289 S HN 0.480 nan 8.310 nan 0.000 0.475 290 V N 6.695 126.564 119.914 -0.076 0.000 2.417 290 V HA 0.494 4.613 4.120 -0.002 0.000 0.291 290 V C -0.222 175.931 176.094 0.097 0.000 1.024 290 V CA -0.691 61.612 62.300 0.006 0.000 0.861 290 V CB 1.557 33.334 31.823 -0.077 0.000 0.985 290 V HN 0.811 nan 8.190 nan 0.000 0.436 291 I N 4.663 125.293 120.570 0.101 0.000 2.325 291 I HA 0.282 4.451 4.170 -0.002 0.000 0.291 291 I C 0.655 176.823 176.117 0.085 0.000 1.019 291 I CA 0.022 61.373 61.300 0.084 0.000 1.302 291 I CB 1.604 39.596 38.000 -0.013 0.000 1.401 291 I HN 0.423 nan 8.210 nan 0.000 0.485 292 V N 4.725 124.712 119.914 0.121 0.000 3.219 292 V HA 0.193 4.312 4.120 -0.002 0.000 0.240 292 V C 1.210 177.362 176.094 0.096 0.000 1.222 292 V CA 0.106 62.479 62.300 0.122 0.000 1.181 292 V CB 0.141 32.063 31.823 0.165 0.000 0.941 292 V HN 0.820 nan 8.190 nan 0.000 0.471 293 G N 1.120 109.981 108.800 0.101 0.000 2.378 293 G HA2 0.391 4.350 3.960 -0.002 0.000 0.255 293 G HA3 0.391 4.350 3.960 -0.002 0.000 0.255 293 G C -0.336 174.603 174.900 0.066 0.000 1.270 293 G CA -0.019 45.141 45.100 0.101 0.000 0.876 293 G HN 0.111 nan 8.290 nan 0.000 0.521 294 V N 6.122 126.090 119.914 0.089 0.000 2.439 294 V HA 0.160 4.279 4.120 -0.002 0.000 0.271 294 V C -1.180 174.883 176.094 -0.052 0.000 1.040 294 V CA -1.064 61.255 62.300 0.033 0.000 1.002 294 V CB 0.862 32.748 31.823 0.105 0.000 1.000 294 V HN 0.690 nan 8.190 nan 0.000 0.477 295 P HA 0.361 nan 4.420 nan 0.000 0.276 295 P C -2.752 174.467 177.300 -0.136 0.000 1.252 295 P CA -1.820 61.227 63.100 -0.088 0.000 0.802 295 P CB 0.228 31.892 31.700 -0.059 0.000 1.035 296 P HA 0.150 nan 4.420 nan 0.000 0.272 296 P C -0.314 176.943 177.300 -0.071 0.000 1.223 296 P CA -0.021 63.008 63.100 -0.117 0.000 0.784 296 P CB 0.115 31.768 31.700 -0.078 0.000 0.923 297 A N 2.099 124.886 122.820 -0.056 0.000 2.531 297 A HA 0.266 4.585 4.320 -0.002 0.000 0.236 297 A C 1.278 178.848 177.584 -0.024 0.000 1.062 297 A CA 1.018 53.037 52.037 -0.031 0.000 0.760 297 A CB -0.947 18.044 19.000 -0.015 0.000 0.995 297 A HN 0.619 nan 8.150 nan 0.000 0.501 298 S N -0.625 115.063 115.700 -0.020 0.000 2.378 298 S HA -0.238 4.231 4.470 -0.002 0.000 0.240 298 S C 0.614 175.204 174.600 -0.017 0.000 1.229 298 S CA 1.984 60.175 58.200 -0.015 0.000 1.607 298 S CB -1.564 61.630 63.200 -0.010 0.000 2.074 298 S HN 0.930 nan 8.310 nan 0.000 0.620 299 Q N 2.047 121.835 119.800 -0.020 0.000 2.352 299 Q HA 0.462 4.801 4.340 -0.002 0.000 0.260 299 Q C 0.097 176.086 176.000 -0.017 0.000 0.976 299 Q CA 0.295 56.088 55.803 -0.016 0.000 0.881 299 Q CB 0.377 29.105 28.738 -0.017 0.000 1.235 299 Q HN 0.783 nan 8.270 nan 0.000 0.419 300 N N 0.397 119.092 118.700 -0.009 0.000 2.396 300 N HA 0.495 5.234 4.740 -0.002 0.000 0.275 300 N C -1.432 174.085 175.510 0.012 0.000 1.218 300 N CA -0.787 52.259 53.050 -0.007 0.000 0.812 300 N CB 1.006 39.485 38.487 -0.014 0.000 1.592 300 N HN 0.294 nan 8.380 nan 0.000 0.480 301 L N 0.094 121.336 121.223 0.031 0.000 2.439 301 L HA 0.494 4.833 4.340 -0.002 0.000 0.261 301 L C 0.296 177.203 176.870 0.061 0.000 1.153 301 L CA -0.628 54.250 54.840 0.064 0.000 0.808 301 L CB 1.313 43.457 42.059 0.141 0.000 1.126 301 L HN 0.662 nan 8.230 nan 0.000 0.460 302 S N 2.506 118.238 115.700 0.053 0.000 2.594 302 S HA 0.630 5.099 4.470 -0.002 0.000 0.322 302 S C -0.646 173.978 174.600 0.040 0.000 1.085 302 S CA -0.655 57.569 58.200 0.039 0.000 1.116 302 S CB 0.131 63.343 63.200 0.019 0.000 0.979 302 S HN 0.410 nan 8.310 nan 0.000 0.465 303 I N 2.567 123.171 120.570 0.057 0.000 2.646 303 I HA 0.656 4.825 4.170 -0.002 0.000 0.299 303 I C -0.484 175.643 176.117 0.017 0.000 1.036 303 I CA -0.890 60.430 61.300 0.035 0.000 1.074 303 I CB 1.827 39.875 38.000 0.081 0.000 1.258 303 I HN 0.391 nan 8.210 nan 0.000 0.430 304 N N 6.593 125.284 118.700 -0.016 0.000 2.414 304 N HA 0.347 5.086 4.740 -0.002 0.000 0.256 304 N C -1.722 173.777 175.510 -0.019 0.000 1.029 304 N CA -2.292 50.747 53.050 -0.018 0.000 0.948 304 N CB 1.406 39.873 38.487 -0.034 0.000 1.102 304 N HN 0.512 nan 8.380 nan 0.000 0.496 305 P HA -0.160 nan 4.420 nan 0.000 0.222 305 P C 1.257 178.547 177.300 -0.016 0.000 1.142 305 P CA 0.687 63.790 63.100 0.005 0.000 0.788 305 P CB 0.314 32.023 31.700 0.014 0.000 0.767 306 M N -0.582 119.001 119.600 -0.028 0.000 2.446 306 M HA -0.042 4.437 4.480 -0.002 0.000 0.263 306 M C 1.890 178.155 176.300 -0.058 0.000 1.066 306 M CA 1.299 56.577 55.300 -0.037 0.000 1.087 306 M CB -1.137 31.441 32.600 -0.037 0.000 1.406 306 M HN -0.163 nan 8.290 nan 0.000 0.459 307 L N -1.557 119.620 121.223 -0.076 0.000 2.201 307 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 307 L C 1.924 178.727 176.870 -0.113 0.000 1.105 307 L CA 0.828 55.596 54.840 -0.119 0.000 0.775 307 L CB -0.532 41.423 42.059 -0.173 0.000 0.913 307 L HN 0.318 nan 8.230 nan 0.000 0.440 308 L N -1.414 119.767 121.223 -0.070 0.000 2.253 308 L HA -0.076 4.263 4.340 -0.002 0.000 0.205 308 L C 2.345 179.199 176.870 -0.027 0.000 1.078 308 L CA 0.132 54.948 54.840 -0.041 0.000 0.805 308 L CB -0.233 41.833 42.059 0.012 0.000 0.963 308 L HN 0.162 nan 8.230 nan 0.000 0.459 309 L N 0.570 121.779 121.223 -0.023 0.000 2.129 309 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 309 L C 2.541 179.399 176.870 -0.021 0.000 1.087 309 L CA 2.254 57.084 54.840 -0.017 0.000 0.757 309 L CB -0.559 41.490 42.059 -0.016 0.000 0.896 309 L HN 0.409 nan 8.230 nan 0.000 0.434 310 T N -4.426 110.109 114.554 -0.031 0.000 3.118 310 T HA 0.299 4.648 4.350 -0.002 0.000 0.260 310 T C 1.387 176.075 174.700 -0.020 0.000 1.139 310 T CA 0.544 62.628 62.100 -0.028 0.000 1.085 310 T CB 0.100 68.944 68.868 -0.040 0.000 0.934 310 T HN 0.526 nan 8.240 nan 0.000 0.518 311 G N 0.677 109.462 108.800 -0.024 0.000 2.672 311 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.197 311 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.197 311 G C 0.167 175.047 174.900 -0.033 0.000 0.995 311 G CA -0.771 44.316 45.100 -0.021 0.000 0.754 311 G HN 0.498 nan 8.290 nan 0.000 0.505 312 R N 0.918 121.387 120.500 -0.051 0.000 2.679 312 R HA 0.473 4.812 4.340 -0.002 0.000 0.268 312 R C -0.484 175.795 176.300 -0.034 0.000 1.044 312 R CA 0.803 56.859 56.100 -0.073 0.000 1.105 312 R CB 0.413 30.636 30.300 -0.130 0.000 0.989 312 R HN 0.139 nan 8.270 nan 0.000 0.447 313 T N 2.330 116.868 114.554 -0.026 0.000 2.792 313 T HA 0.226 4.576 4.350 -0.002 0.000 0.280 313 T C -1.336 173.434 174.700 0.117 0.000 0.990 313 T CA -0.505 61.621 62.100 0.043 0.000 0.960 313 T CB 0.910 69.797 68.868 0.031 0.000 0.939 313 T HN 0.405 nan 8.240 nan 0.000 0.439 314 W N 5.980 127.249 121.300 -0.052 0.000 2.471 314 W HA 0.600 5.260 4.660 -0.001 0.000 0.318 314 W C -0.522 175.970 176.519 -0.046 0.000 1.034 314 W CA -1.558 55.753 57.345 -0.058 0.000 1.224 314 W CB 0.850 30.276 29.460 -0.057 0.000 1.335 314 W HN 0.673 nan 8.180 nan 0.000 0.452 315 K N 3.918 124.405 120.400 0.145 0.000 2.522 315 K HA 0.931 5.250 4.320 -0.002 0.000 0.275 315 K C -0.809 175.749 176.600 -0.070 0.000 1.006 315 K CA -1.003 55.270 56.287 -0.024 0.000 0.890 315 K CB 1.820 34.331 32.500 0.018 0.000 1.475 315 K HN 0.527 nan 8.250 nan 0.000 0.441 316 G N -0.575 108.166 108.800 -0.099 0.000 2.690 316 G HA2 0.774 4.733 3.960 -0.002 0.000 0.291 316 G HA3 0.774 4.733 3.960 -0.002 0.000 0.291 316 G C -1.804 173.061 174.900 -0.058 0.000 1.403 316 G CA -0.564 44.487 45.100 -0.082 0.000 0.864 316 G HN 0.799 nan 8.290 nan 0.000 0.480 317 A N -0.788 122.020 122.820 -0.021 0.000 2.612 317 A HA 0.800 5.120 4.320 -0.002 0.000 0.293 317 A C -1.684 175.928 177.584 0.046 0.000 1.075 317 A CA -0.535 51.500 52.037 -0.003 0.000 0.680 317 A CB 1.748 20.760 19.000 0.020 0.000 1.279 317 A HN 1.825 nan 8.150 nan 0.000 0.411 318 V N 1.457 121.423 119.914 0.086 0.000 2.513 318 V HA 0.637 4.756 4.120 -0.002 0.000 0.299 318 V C -0.208 176.087 176.094 0.335 0.000 1.035 318 V CA 0.308 62.731 62.300 0.204 0.000 0.889 318 V CB 1.169 33.124 31.823 0.219 0.000 0.988 318 V HN 1.388 nan 8.190 nan 0.000 0.440 319 Y N 4.453 124.923 120.300 0.283 0.000 4.366 319 Y HA -0.208 4.341 4.550 -0.002 0.000 0.236 319 Y C 1.357 177.390 175.900 0.221 0.000 1.142 319 Y CA 1.323 59.555 58.100 0.221 0.000 2.024 319 Y CB -1.231 37.209 38.460 -0.034 0.000 1.621 319 Y HN 1.463 nan 8.280 nan 0.000 0.694 320 G N -0.571 108.419 108.800 0.316 0.000 2.203 320 G HA2 0.038 3.997 3.960 -0.002 0.000 0.263 320 G HA3 0.038 3.997 3.960 -0.002 0.000 0.263 320 G C 1.889 176.744 174.900 -0.074 0.000 1.012 320 G CA 1.278 46.462 45.100 0.140 0.000 0.749 320 G HN 2.061 nan 8.290 nan 0.000 0.512 321 G N -2.077 106.735 108.800 0.019 0.000 2.189 321 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.267 321 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.267 321 G C 0.428 175.272 174.900 -0.095 0.000 0.975 321 G CA 0.618 45.679 45.100 -0.066 0.000 0.644 321 G HN 1.202 nan 8.290 nan 0.000 0.537 322 F N 1.194 121.129 119.950 -0.024 0.000 2.484 322 F HA 0.410 4.936 4.527 -0.001 0.000 0.360 322 F C 1.305 176.991 175.800 -0.190 0.000 1.101 322 F CA -0.026 57.911 58.000 -0.104 0.000 1.251 322 F CB 0.803 39.714 39.000 -0.148 0.000 1.132 322 F HN -0.126 nan 8.300 nan 0.000 0.570 323 K N 2.701 123.140 120.400 0.064 0.000 2.262 323 K HA 0.078 4.397 4.320 -0.002 0.000 0.288 323 K C 1.194 177.712 176.600 -0.136 0.000 1.090 323 K CA 0.057 56.318 56.287 -0.043 0.000 0.918 323 K CB 0.615 33.107 32.500 -0.013 0.000 1.139 323 K HN 0.849 nan 8.250 nan 0.000 0.462 324 S N 3.592 119.110 115.700 -0.304 0.000 2.407 324 S HA -0.326 4.144 4.470 -0.002 0.000 0.244 324 S C 1.563 176.018 174.600 -0.242 0.000 1.077 324 S CA 1.312 59.250 58.200 -0.436 0.000 1.159 324 S CB -0.215 62.716 63.200 -0.449 0.000 1.045 324 S HN 0.586 nan 8.310 nan 0.000 0.438 325 K N 1.201 121.512 120.400 -0.147 0.000 2.147 325 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 325 K C 2.316 178.870 176.600 -0.077 0.000 1.049 325 K CA 1.715 57.946 56.287 -0.094 0.000 0.936 325 K CB -0.191 32.270 32.500 -0.065 0.000 0.722 325 K HN 0.691 nan 8.250 nan 0.000 0.446 326 E N -0.908 119.250 120.200 -0.071 0.000 2.162 326 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 326 E C 2.118 178.688 176.600 -0.050 0.000 0.953 326 E CA 0.456 56.831 56.400 -0.042 0.000 0.849 326 E CB 0.047 29.739 29.700 -0.013 0.000 0.810 326 E HN 0.299 nan 8.360 nan 0.000 0.470 327 G N 1.944 110.701 108.800 -0.071 0.000 2.394 327 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.215 327 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.215 327 G C 1.563 176.272 174.900 -0.318 0.000 1.165 327 G CA 0.374 45.393 45.100 -0.135 0.000 0.784 327 G HN 0.019 nan 8.290 nan 0.000 0.535 328 I N 2.298 122.690 120.570 -0.297 0.000 2.127 328 I HA -0.097 4.072 4.170 -0.002 0.000 0.241 328 I C 0.239 176.278 176.117 -0.130 0.000 1.075 328 I CA 1.221 62.378 61.300 -0.239 0.000 1.334 328 I CB -2.032 35.865 38.000 -0.171 0.000 1.040 328 I HN 0.169 nan 8.210 nan 0.000 0.405 329 P HA -0.202 nan 4.420 nan 0.000 0.216 329 P C 1.720 179.006 177.300 -0.023 0.000 1.153 329 P CA 1.586 64.660 63.100 -0.043 0.000 0.848 329 P CB -0.140 31.541 31.700 -0.033 0.000 0.787 330 K N 0.227 120.608 120.400 -0.031 0.000 2.074 330 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 330 K C 2.305 178.925 176.600 0.033 0.000 1.048 330 K CA 1.204 57.495 56.287 0.007 0.000 0.926 330 K CB -0.571 31.939 32.500 0.017 0.000 0.713 330 K HN 0.100 nan 8.250 nan 0.000 0.444 331 L N 0.561 121.769 121.223 -0.025 0.000 2.046 331 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 331 L C 2.445 179.431 176.870 0.193 0.000 1.077 331 L CA 0.885 55.760 54.840 0.057 0.000 0.747 331 L CB -0.349 41.648 42.059 -0.104 0.000 0.896 331 L HN 0.039 nan 8.230 nan 0.000 0.432 332 V N 0.097 120.064 119.914 0.088 0.000 2.332 332 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 332 V C 2.773 178.936 176.094 0.115 0.000 1.055 332 V CA 1.822 64.174 62.300 0.087 0.000 1.038 332 V CB -0.975 30.857 31.823 0.015 0.000 0.651 332 V HN 0.505 nan 8.190 nan 0.000 0.450 333 A N 0.185 123.051 122.820 0.076 0.000 1.892 333 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 333 A C 1.982 179.597 177.584 0.051 0.000 1.188 333 A CA 2.290 54.358 52.037 0.052 0.000 0.631 333 A CB -0.767 18.259 19.000 0.043 0.000 0.822 333 A HN 0.555 nan 8.150 nan 0.000 0.447 334 D N -1.254 119.217 120.400 0.118 0.000 2.149 334 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 334 D C 1.580 177.847 176.300 -0.055 0.000 0.990 334 D CA 1.313 55.398 54.000 0.142 0.000 0.839 334 D CB -0.468 40.539 40.800 0.345 0.000 0.948 334 D HN 0.525 nan 8.370 nan 0.000 0.460 335 F N 0.611 120.350 119.950 -0.352 0.000 2.146 335 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 335 F C 2.176 177.704 175.800 -0.454 0.000 1.096 335 F CA 0.959 58.427 58.000 -0.888 0.000 1.275 335 F CB -0.102 38.420 39.000 -0.795 0.000 1.008 335 F HN -0.190 nan 8.300 nan 0.000 0.480 336 M N 0.572 120.062 119.600 -0.184 0.000 2.296 336 M HA 0.069 4.548 4.480 -0.002 0.000 0.265 336 M C 1.928 178.091 176.300 -0.228 0.000 1.064 336 M CA 1.373 56.562 55.300 -0.185 0.000 1.109 336 M CB -0.731 31.852 32.600 -0.028 0.000 1.396 336 M HN 0.189 nan 8.290 nan 0.000 0.430 337 A N -0.880 121.826 122.820 -0.190 0.000 2.259 337 A HA 0.070 4.389 4.320 -0.002 0.000 0.208 337 A C 0.875 178.339 177.584 -0.200 0.000 1.201 337 A CA 0.272 52.225 52.037 -0.141 0.000 0.824 337 A CB -0.735 18.229 19.000 -0.059 0.000 0.838 337 A HN 0.575 nan 8.150 nan 0.000 0.485 338 K N -1.372 118.808 120.400 -0.366 0.000 3.088 338 K HA -0.228 4.091 4.320 -0.002 0.000 0.273 338 K C 0.726 177.165 176.600 -0.269 0.000 1.111 338 K CA 1.364 57.409 56.287 -0.404 0.000 0.803 338 K CB -1.405 30.931 32.500 -0.273 0.000 1.226 338 K HN 0.606 nan 8.250 nan 0.000 0.485 339 K N -0.031 120.242 120.400 -0.211 0.000 2.366 339 K HA -0.015 4.304 4.320 -0.002 0.000 0.198 339 K C 0.494 177.183 176.600 0.149 0.000 1.044 339 K CA 1.161 57.456 56.287 0.012 0.000 0.973 339 K CB -0.016 32.568 32.500 0.141 0.000 0.767 339 K HN 0.387 nan 8.250 nan 0.000 0.475 340 F N -3.243 116.660 119.950 -0.079 0.000 2.686 340 F HA 0.507 5.034 4.527 -0.001 0.000 0.311 340 F C -1.002 174.750 175.800 -0.080 0.000 1.128 340 F CA -1.349 56.627 58.000 -0.040 0.000 0.946 340 F CB 1.460 40.457 39.000 -0.006 0.000 1.336 340 F HN -0.400 nan 8.300 nan 0.000 0.457 341 S N 1.251 117.039 115.700 0.146 0.000 2.557 341 S HA 0.588 5.057 4.470 -0.002 0.000 0.291 341 S C -0.206 174.495 174.600 0.169 0.000 1.116 341 S CA -0.749 57.499 58.200 0.080 0.000 0.992 341 S CB 1.269 64.480 63.200 0.020 0.000 1.028 341 S HN 0.823 nan 8.310 nan 0.000 0.484 342 L N 3.195 124.524 121.223 0.177 0.000 2.567 342 L HA 0.185 4.524 4.340 -0.002 0.000 0.225 342 L C 1.328 178.244 176.870 0.077 0.000 1.119 342 L CA 0.045 54.936 54.840 0.086 0.000 0.871 342 L CB -0.187 41.854 42.059 -0.030 0.000 1.036 342 L HN 0.587 nan 8.230 nan 0.000 0.459 343 D N 1.499 121.947 120.400 0.080 0.000 2.158 343 D HA -0.198 4.441 4.640 -0.002 0.000 0.197 343 D C 2.137 178.465 176.300 0.048 0.000 0.995 343 D CA 1.596 55.627 54.000 0.052 0.000 0.846 343 D CB 0.204 41.027 40.800 0.038 0.000 0.941 343 D HN 0.350 nan 8.370 nan 0.000 0.456 344 A N -0.112 122.747 122.820 0.065 0.000 2.168 344 A HA 0.012 4.331 4.320 -0.002 0.000 0.215 344 A C 2.227 179.853 177.584 0.071 0.000 1.152 344 A CA 0.458 52.534 52.037 0.065 0.000 0.716 344 A CB -0.269 18.779 19.000 0.080 0.000 0.794 344 A HN 0.189 nan 8.150 nan 0.000 0.465 345 L N -0.923 120.348 121.223 0.079 0.000 2.200 345 L HA 0.226 4.565 4.340 -0.002 0.000 0.200 345 L C 0.344 177.252 176.870 0.064 0.000 1.072 345 L CA 0.101 54.992 54.840 0.084 0.000 0.787 345 L CB -0.256 41.869 42.059 0.110 0.000 0.957 345 L HN 0.171 nan 8.230 nan 0.000 0.459 346 I N 1.452 122.051 120.570 0.048 0.000 2.576 346 I HA -0.077 4.092 4.170 -0.002 0.000 0.288 346 I C 1.252 177.379 176.117 0.017 0.000 1.126 346 I CA 0.221 61.543 61.300 0.037 0.000 1.362 346 I CB 0.566 38.580 38.000 0.022 0.000 1.419 346 I HN 0.257 nan 8.210 nan 0.000 0.533 347 T N 0.601 115.179 114.554 0.039 0.000 3.001 347 T HA 0.198 4.547 4.350 -0.002 0.000 0.251 347 T C 0.292 174.805 174.700 -0.311 0.000 1.040 347 T CA 0.082 62.143 62.100 -0.064 0.000 0.985 347 T CB 0.005 68.901 68.868 0.048 0.000 1.011 347 T HN 0.531 nan 8.240 nan 0.000 0.509 348 H N -0.502 118.561 119.070 -0.012 0.000 3.029 348 H HA 0.671 5.226 4.556 -0.002 0.000 0.358 348 H C -1.632 173.684 175.328 -0.020 0.000 1.129 348 H CA -0.721 55.316 56.048 -0.018 0.000 1.230 348 H CB 2.165 31.911 29.762 -0.026 0.000 1.827 348 H HN 0.021 nan 8.280 nan 0.000 0.530 349 V N 4.700 124.662 119.914 0.080 0.000 2.443 349 V HA 0.421 4.540 4.120 -0.002 0.000 0.293 349 V C -0.585 175.521 176.094 0.021 0.000 1.021 349 V CA -0.494 61.828 62.300 0.035 0.000 0.848 349 V CB 1.123 32.953 31.823 0.013 0.000 0.998 349 V HN 0.503 nan 8.190 nan 0.000 0.424 350 L N 6.488 127.708 121.223 -0.005 0.000 2.309 350 L HA 0.694 5.033 4.340 -0.002 0.000 0.261 350 L C -2.513 174.314 176.870 -0.072 0.000 1.021 350 L CA -2.089 52.729 54.840 -0.037 0.000 0.823 350 L CB 3.075 45.100 42.059 -0.056 0.000 1.366 350 L HN 0.370 nan 8.230 nan 0.000 0.423 351 P HA 0.046 nan 4.420 nan 0.000 0.284 351 P C 0.564 177.760 177.300 -0.175 0.000 1.253 351 P CA -0.392 62.646 63.100 -0.103 0.000 0.800 351 P CB 0.988 32.646 31.700 -0.071 0.000 0.961 352 F N 4.112 123.805 119.950 -0.428 0.000 2.082 352 F HA -0.308 4.218 4.527 -0.002 0.000 0.298 352 F C 2.015 177.600 175.800 -0.358 0.000 1.091 352 F CA 2.441 60.097 58.000 -0.572 0.000 1.230 352 F CB -0.645 37.779 39.000 -0.959 0.000 0.983 352 F HN 0.404 nan 8.300 nan 0.000 0.485 353 E N 0.013 119.935 120.200 -0.463 0.000 2.267 353 E HA -0.277 4.072 4.350 -0.002 0.000 0.197 353 E C 1.596 177.962 176.600 -0.389 0.000 0.998 353 E CA 1.454 57.582 56.400 -0.453 0.000 0.830 353 E CB -0.680 28.910 29.700 -0.184 0.000 0.751 353 E HN 0.319 nan 8.360 nan 0.000 0.491 354 K N 1.114 121.323 120.400 -0.317 0.000 2.504 354 K HA 0.216 4.535 4.320 -0.002 0.000 0.199 354 K C 1.562 178.006 176.600 -0.261 0.000 1.028 354 K CA -0.187 55.962 56.287 -0.229 0.000 1.164 354 K CB -0.708 31.704 32.500 -0.147 0.000 0.877 354 K HN 0.221 nan 8.250 nan 0.000 0.508 355 I N 0.226 120.539 120.570 -0.428 0.000 2.143 355 I HA -0.459 3.710 4.170 -0.002 0.000 0.245 355 I C 1.182 177.155 176.117 -0.240 0.000 1.068 355 I CA 1.641 62.666 61.300 -0.459 0.000 1.326 355 I CB 0.017 37.507 38.000 -0.850 0.000 1.028 355 I HN 0.373 nan 8.210 nan 0.000 0.412 356 N N 0.529 119.117 118.700 -0.187 0.000 2.223 356 N HA -0.269 4.470 4.740 -0.002 0.000 0.185 356 N C 1.734 177.248 175.510 0.006 0.000 1.016 356 N CA 1.627 54.644 53.050 -0.055 0.000 0.863 356 N CB -0.341 38.117 38.487 -0.048 0.000 0.983 356 N HN 0.599 nan 8.380 nan 0.000 0.429 357 E N 0.525 120.701 120.200 -0.041 0.000 2.150 357 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 357 E C 1.957 178.538 176.600 -0.031 0.000 0.985 357 E CA 0.916 57.297 56.400 -0.032 0.000 0.814 357 E CB -0.128 29.539 29.700 -0.056 0.000 0.752 357 E HN 0.317 nan 8.360 nan 0.000 0.466 358 G N 0.508 109.295 108.800 -0.020 0.000 2.459 358 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 358 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 358 G C 1.174 176.065 174.900 -0.015 0.000 1.183 358 G CA 0.702 45.786 45.100 -0.026 0.000 0.776 358 G HN 0.245 nan 8.290 nan 0.000 0.552 359 F N 1.575 121.415 119.950 -0.183 0.000 2.333 359 F HA 0.020 4.546 4.527 -0.002 0.000 0.300 359 F C 2.395 177.945 175.800 -0.416 0.000 1.083 359 F CA 0.756 58.584 58.000 -0.286 0.000 1.395 359 F CB -0.125 38.818 39.000 -0.094 0.000 1.056 359 F HN 0.117 nan 8.300 nan 0.000 0.529 360 D N 0.094 120.511 120.400 0.029 0.000 2.117 360 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 360 D C 2.467 178.745 176.300 -0.036 0.000 0.982 360 D CA 1.069 55.110 54.000 0.069 0.000 0.828 360 D CB -0.275 40.559 40.800 0.058 0.000 0.967 360 D HN 0.251 nan 8.370 nan 0.000 0.464 361 L N 0.431 121.577 121.223 -0.128 0.000 2.093 361 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 361 L C 2.507 179.264 176.870 -0.188 0.000 1.085 361 L CA 0.377 55.098 54.840 -0.198 0.000 0.755 361 L CB -0.393 41.439 42.059 -0.378 0.000 0.904 361 L HN 0.061 nan 8.230 nan 0.000 0.435 362 L N -0.280 120.787 121.223 -0.260 0.000 2.046 362 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 362 L C 2.436 179.213 176.870 -0.155 0.000 1.077 362 L CA 1.956 56.633 54.840 -0.271 0.000 0.747 362 L CB -0.646 41.139 42.059 -0.457 0.000 0.896 362 L HN 0.239 nan 8.230 nan 0.000 0.432 363 H N -1.529 117.523 119.070 -0.030 0.000 2.457 363 H HA -0.046 4.509 4.556 -0.002 0.000 0.294 363 H C 2.118 177.442 175.328 -0.007 0.000 1.064 363 H CA 1.009 57.056 56.048 -0.002 0.000 1.330 363 H CB 0.012 29.789 29.762 0.026 0.000 1.395 363 H HN 0.518 nan 8.280 nan 0.000 0.541 364 S N -0.729 115.018 115.700 0.078 0.000 2.528 364 S HA 0.117 4.586 4.470 -0.002 0.000 0.219 364 S C 1.934 176.543 174.600 0.014 0.000 0.985 364 S CA 0.275 58.498 58.200 0.038 0.000 0.914 364 S CB 0.253 63.461 63.200 0.013 0.000 0.776 364 S HN 0.643 nan 8.310 nan 0.000 0.526 365 G N 2.789 111.590 108.800 0.001 0.000 2.155 365 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.257 365 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.257 365 G C 0.424 175.320 174.900 -0.007 0.000 0.983 365 G CA 0.582 45.680 45.100 -0.003 0.000 0.676 365 G HN 0.781 nan 8.290 nan 0.000 0.528 366 K N -0.648 119.744 120.400 -0.014 0.000 2.577 366 K HA 0.552 4.871 4.320 -0.002 0.000 0.210 366 K C 0.328 176.968 176.600 0.065 0.000 1.048 366 K CA 0.320 56.619 56.287 0.020 0.000 1.188 366 K CB 0.631 33.144 32.500 0.022 0.000 0.910 366 K HN 0.494 nan 8.250 nan 0.000 0.483 367 S N -0.064 115.648 115.700 0.020 0.000 2.537 367 S HA 0.456 4.925 4.470 -0.002 0.000 0.271 367 S C -0.096 174.529 174.600 0.041 0.000 1.148 367 S CA -0.916 57.321 58.200 0.062 0.000 0.868 367 S CB 1.159 64.237 63.200 -0.203 0.000 1.115 367 S HN 0.236 nan 8.310 nan 0.000 0.461 368 I N 0.872 121.494 120.570 0.086 0.000 4.056 368 I HA 0.343 4.512 4.170 -0.002 0.000 0.232 368 I C -0.009 176.129 176.117 0.036 0.000 1.031 368 I CA -0.029 61.304 61.300 0.054 0.000 1.571 368 I CB 0.176 38.219 38.000 0.070 0.000 1.470 368 I HN 0.495 nan 8.210 nan 0.000 0.463 369 C N 1.951 121.286 119.300 0.059 0.000 2.271 369 C HA 0.466 4.925 4.460 -0.002 0.000 0.323 369 C C 0.176 175.199 174.990 0.054 0.000 1.245 369 C CA -0.563 58.479 59.018 0.040 0.000 1.548 369 C CB 0.178 27.949 27.740 0.051 0.000 2.214 369 C HN 0.350 nan 8.230 nan 0.000 0.477 370 T N 3.137 117.703 114.554 0.020 0.000 2.799 370 T HA 0.494 4.843 4.350 -0.002 0.000 0.286 370 T C 0.030 174.745 174.700 0.025 0.000 0.973 370 T CA -0.241 61.880 62.100 0.034 0.000 1.035 370 T CB 1.122 69.968 68.868 -0.038 0.000 0.932 370 T HN 0.417 nan 8.240 nan 0.000 0.469 371 V N 4.574 124.510 119.914 0.038 0.000 2.581 371 V HA 0.500 4.619 4.120 -0.002 0.000 0.303 371 V C -0.262 175.842 176.094 0.016 0.000 1.041 371 V CA -0.899 61.424 62.300 0.037 0.000 0.907 371 V CB 1.623 33.467 31.823 0.036 0.000 0.994 371 V HN 0.706 nan 8.190 nan 0.000 0.442 372 L N 3.563 124.798 121.223 0.020 0.000 2.313 372 L HA 0.568 4.907 4.340 -0.002 0.000 0.283 372 L C 0.147 176.974 176.870 -0.071 0.000 1.013 372 L CA -0.102 54.704 54.840 -0.056 0.000 0.816 372 L CB 1.893 43.905 42.059 -0.078 0.000 1.236 372 L HN 0.681 nan 8.230 nan 0.000 0.419 373 T N 1.717 116.206 114.554 -0.108 0.000 2.952 373 T HA 0.675 5.024 4.350 -0.002 0.000 0.286 373 T C -0.450 174.131 174.700 -0.199 0.000 1.024 373 T CA -0.166 61.909 62.100 -0.042 0.000 1.029 373 T CB 0.800 69.677 68.868 0.016 0.000 1.094 373 T HN 0.196 nan 8.240 nan 0.000 0.515 374 F N 0.000 119.954 119.950 0.007 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 374 F CB 0.000 38.928 39.000 -0.121 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574