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 2oxi_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N 1.136 115.670 114.554 -0.034 0.000 3.069 2 T HA 0.536 4.886 4.350 0.000 0.000 0.252 2 T C 0.811 175.474 174.700 -0.061 0.000 1.053 2 T CA 0.413 62.473 62.100 -0.067 0.000 0.964 2 T CB 0.189 68.984 68.868 -0.122 0.000 1.005 2 T HN 0.957 nan 8.240 nan 0.000 0.532 3 A N 0.833 123.631 122.820 -0.037 0.000 2.477 3 A HA 0.563 4.883 4.320 0.000 0.000 0.246 3 A C 1.717 179.282 177.584 -0.032 0.000 1.078 3 A CA 0.256 52.274 52.037 -0.031 0.000 0.770 3 A CB -0.889 18.100 19.000 -0.019 0.000 1.011 3 A HN 1.328 nan 8.150 nan 0.000 0.494 4 G N 1.258 110.038 108.800 -0.034 0.000 2.179 4 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 4 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 4 G C 0.154 175.033 174.900 -0.034 0.000 0.977 4 G CA 0.792 45.873 45.100 -0.031 0.000 0.641 4 G HN 1.209 nan 8.290 nan 0.000 0.533 5 K N -0.098 120.276 120.400 -0.044 0.000 2.400 5 K HA 0.775 5.095 4.320 0.000 0.000 0.246 5 K C -0.156 176.409 176.600 -0.058 0.000 0.995 5 K CA -1.052 55.209 56.287 -0.044 0.000 0.840 5 K CB 2.525 34.999 32.500 -0.042 0.000 1.293 5 K HN 0.103 nan 8.250 nan 0.000 0.445 6 V N 2.075 121.961 119.914 -0.046 0.000 2.740 6 V HA 0.082 4.202 4.120 0.000 0.000 0.303 6 V C 0.436 176.484 176.094 -0.076 0.000 1.054 6 V CA 0.086 62.357 62.300 -0.048 0.000 1.106 6 V CB 0.201 32.011 31.823 -0.021 0.000 0.957 6 V HN 0.547 nan 8.190 nan 0.000 0.486 7 I N 4.570 125.078 120.570 -0.104 0.000 2.460 7 I HA 0.428 4.598 4.170 0.000 0.000 0.298 7 I C 0.078 176.155 176.117 -0.067 0.000 0.989 7 I CA -0.695 60.508 61.300 -0.162 0.000 1.173 7 I CB 1.642 39.408 38.000 -0.390 0.000 1.338 7 I HN 0.529 nan 8.210 nan 0.000 0.456 8 K N 5.154 125.534 120.400 -0.033 0.000 2.185 8 K HA 0.669 4.989 4.320 0.000 0.000 0.269 8 K C -0.871 175.760 176.600 0.052 0.000 0.987 8 K CA -0.475 55.828 56.287 0.027 0.000 0.865 8 K CB 1.631 34.150 32.500 0.032 0.000 1.090 8 K HN 0.816 nan 8.250 nan 0.000 0.450 9 C N -0.507 118.855 119.300 0.103 0.000 3.266 9 C HA 0.497 4.957 4.460 0.000 0.000 0.369 9 C C -1.414 173.674 174.990 0.164 0.000 1.580 9 C CA -1.345 57.765 59.018 0.153 0.000 1.165 9 C CB 0.762 28.650 27.740 0.247 0.000 1.835 9 C HN 0.712 nan 8.230 nan 0.000 0.433 10 K N 0.827 121.349 120.400 0.204 0.000 2.110 10 K HA 0.801 5.121 4.320 0.000 0.000 0.263 10 K C -0.311 176.462 176.600 0.289 0.000 0.975 10 K CA 0.113 56.546 56.287 0.243 0.000 0.895 10 K CB 1.899 34.583 32.500 0.307 0.000 1.060 10 K HN 1.089 nan 8.250 nan 0.000 0.448 11 A N 0.759 123.747 122.820 0.280 0.000 2.594 11 A HA 0.723 5.043 4.320 0.000 0.000 0.291 11 A C -1.599 176.160 177.584 0.292 0.000 1.105 11 A CA -0.835 51.382 52.037 0.301 0.000 0.694 11 A CB 1.731 20.744 19.000 0.022 0.000 1.291 11 A HN 0.666 nan 8.150 nan 0.000 0.410 12 A N 0.924 123.932 122.820 0.314 0.000 2.280 12 A HA 0.585 4.905 4.320 0.000 0.000 0.320 12 A C -0.444 177.216 177.584 0.125 0.000 1.366 12 A CA -0.319 51.783 52.037 0.108 0.000 0.938 12 A CB -0.234 18.696 19.000 -0.117 0.000 1.157 12 A HN 1.132 nan 8.150 nan 0.000 0.536 13 V N 3.613 123.527 119.914 -0.001 0.000 2.465 13 V HA 0.261 4.381 4.120 0.000 0.000 0.279 13 V C -0.050 175.891 176.094 -0.255 0.000 1.045 13 V CA -0.383 61.767 62.300 -0.251 0.000 0.938 13 V CB 1.220 32.704 31.823 -0.566 0.000 0.986 13 V HN 0.765 nan 8.190 nan 0.000 0.467 14 L N 4.825 125.909 121.223 -0.232 0.000 2.262 14 L HA 0.420 4.760 4.340 0.000 0.000 0.288 14 L C 0.032 176.745 176.870 -0.261 0.000 1.035 14 L CA 0.293 54.974 54.840 -0.264 0.000 0.820 14 L CB 0.836 42.715 42.059 -0.299 0.000 1.204 14 L HN 0.723 nan 8.230 nan 0.000 0.424 15 W N 3.003 124.259 121.300 -0.073 0.000 2.640 15 W HA 0.141 4.801 4.660 -0.000 0.000 0.268 15 W C 0.508 176.999 176.519 -0.047 0.000 1.263 15 W CA 0.173 57.496 57.345 -0.037 0.000 1.344 15 W CB 0.382 29.822 29.460 -0.033 0.000 1.093 15 W HN 0.562 nan 8.180 nan 0.000 0.603 16 E N -1.060 119.206 120.200 0.111 0.000 2.423 16 E HA 0.270 4.620 4.350 0.000 0.000 0.280 16 E C -1.138 175.434 176.600 -0.048 0.000 1.030 16 E CA -0.987 55.437 56.400 0.040 0.000 0.812 16 E CB 1.074 30.806 29.700 0.055 0.000 1.313 16 E HN -0.133 nan 8.360 nan 0.000 0.456 17 E N 0.663 120.834 120.200 -0.048 0.000 2.418 17 E HA 0.021 4.371 4.350 0.000 0.000 0.261 17 E C -0.550 175.998 176.600 -0.086 0.000 1.070 17 E CA 0.202 56.557 56.400 -0.076 0.000 0.931 17 E CB 0.357 30.031 29.700 -0.044 0.000 0.954 17 E HN 0.476 nan 8.360 nan 0.000 0.439 18 K N 0.119 120.454 120.400 -0.107 0.000 3.020 18 K HA -0.209 4.111 4.320 0.000 0.000 0.266 18 K C -0.532 175.999 176.600 -0.116 0.000 1.067 18 K CA 0.752 56.981 56.287 -0.097 0.000 0.780 18 K CB -0.762 31.707 32.500 -0.052 0.000 1.220 18 K HN 0.225 nan 8.250 nan 0.000 0.483 19 K N 0.122 120.419 120.400 -0.171 0.000 2.208 19 K HA 0.431 4.751 4.320 0.000 0.000 0.247 19 K C -2.472 173.959 176.600 -0.281 0.000 0.953 19 K CA -2.494 53.695 56.287 -0.164 0.000 0.837 19 K CB 0.928 33.364 32.500 -0.107 0.000 1.131 19 K HN -0.237 nan 8.250 nan 0.000 0.431 20 P HA 0.035 nan 4.420 nan 0.000 0.267 20 P C -0.430 176.703 177.300 -0.278 0.000 1.201 20 P CA 0.085 63.052 63.100 -0.222 0.000 0.775 20 P CB 0.202 31.851 31.700 -0.084 0.000 0.854 21 F N 0.037 119.876 119.950 -0.184 0.000 2.471 21 F HA 0.213 4.740 4.527 -0.000 0.000 0.353 21 F C 1.439 177.180 175.800 -0.097 0.000 1.113 21 F CA 0.428 58.325 58.000 -0.170 0.000 1.262 21 F CB 0.477 39.322 39.000 -0.258 0.000 1.146 21 F HN 0.104 nan 8.300 nan 0.000 0.578 22 S N 4.520 120.304 115.700 0.139 0.000 2.438 22 S HA 0.478 4.949 4.470 0.000 0.000 0.316 22 S C -0.512 174.148 174.600 0.099 0.000 1.084 22 S CA -0.900 57.385 58.200 0.142 0.000 1.107 22 S CB -0.126 63.259 63.200 0.307 0.000 0.981 22 S HN 0.377 nan 8.310 nan 0.000 0.466 23 I N 4.885 125.473 120.570 0.029 0.000 2.436 23 I HA 0.355 4.525 4.170 0.000 0.000 0.289 23 I C 0.678 176.840 176.117 0.076 0.000 1.083 23 I CA 0.412 61.714 61.300 0.005 0.000 1.372 23 I CB -0.086 37.857 38.000 -0.095 0.000 1.408 23 I HN 0.750 nan 8.210 nan 0.000 0.516 24 E N 3.797 124.066 120.200 0.114 0.000 2.446 24 E HA 0.287 4.637 4.350 0.000 0.000 0.276 24 E C -0.918 175.760 176.600 0.131 0.000 0.969 24 E CA -0.858 55.622 56.400 0.133 0.000 0.800 24 E CB 2.504 32.316 29.700 0.186 0.000 1.341 24 E HN 0.533 nan 8.360 nan 0.000 0.460 25 E N 1.428 121.702 120.200 0.123 0.000 2.289 25 E HA 0.312 4.662 4.350 0.000 0.000 0.278 25 E C -0.912 175.754 176.600 0.111 0.000 1.032 25 E CA -0.469 55.999 56.400 0.113 0.000 0.854 25 E CB 0.925 30.682 29.700 0.095 0.000 1.046 25 E HN 0.305 nan 8.360 nan 0.000 0.409 26 V N 0.727 120.704 119.914 0.105 0.000 3.102 26 V HA 0.572 4.692 4.120 0.000 0.000 0.312 26 V C -0.922 175.241 176.094 0.115 0.000 1.135 26 V CA -1.006 61.355 62.300 0.102 0.000 1.022 26 V CB 1.901 33.757 31.823 0.055 0.000 1.056 26 V HN 0.703 nan 8.190 nan 0.000 0.436 27 E N 1.057 121.334 120.200 0.128 0.000 2.171 27 E HA 0.675 5.025 4.350 0.000 0.000 0.271 27 E C -1.444 175.249 176.600 0.155 0.000 0.916 27 E CA -0.810 55.653 56.400 0.106 0.000 0.774 27 E CB 2.487 32.233 29.700 0.077 0.000 1.128 27 E HN 0.575 nan 8.360 nan 0.000 0.403 28 V N 2.363 122.349 119.914 0.120 0.000 2.409 28 V HA 0.419 4.539 4.120 0.000 0.000 0.291 28 V C 0.277 176.375 176.094 0.006 0.000 1.020 28 V CA -0.764 61.608 62.300 0.119 0.000 0.848 28 V CB 1.271 33.206 31.823 0.186 0.000 0.990 28 V HN 0.835 nan 8.190 nan 0.000 0.430 29 A N 8.323 131.124 122.820 -0.032 0.000 2.406 29 A HA 0.616 4.936 4.320 0.000 0.000 0.243 29 A C -2.077 175.476 177.584 -0.051 0.000 1.082 29 A CA -1.029 50.983 52.037 -0.042 0.000 0.786 29 A CB -0.120 18.851 19.000 -0.048 0.000 1.029 29 A HN 0.650 nan 8.150 nan 0.000 0.495 30 P HA 0.194 nan 4.420 nan 0.000 0.272 30 P C -2.668 174.607 177.300 -0.042 0.000 1.223 30 P CA -1.168 61.906 63.100 -0.043 0.000 0.784 30 P CB -0.289 31.387 31.700 -0.040 0.000 0.923 31 P HA 0.062 nan 4.420 nan 0.000 0.265 31 P C 0.067 177.342 177.300 -0.040 0.000 1.193 31 P CA 0.524 63.602 63.100 -0.036 0.000 0.765 31 P CB 0.730 32.414 31.700 -0.027 0.000 0.823 32 K N 1.408 121.785 120.400 -0.040 0.000 2.627 32 K HA 0.529 4.849 4.320 0.000 0.000 0.269 32 K C 0.496 177.065 176.600 -0.052 0.000 1.029 32 K CA -0.814 55.450 56.287 -0.039 0.000 1.026 32 K CB 0.241 32.724 32.500 -0.029 0.000 1.350 32 K HN 0.492 nan 8.250 nan 0.000 0.506 33 A N 1.258 124.041 122.820 -0.061 0.000 2.540 33 A HA -0.002 4.318 4.320 0.000 0.000 0.239 33 A C -0.155 177.351 177.584 -0.130 0.000 1.061 33 A CA 0.328 52.272 52.037 -0.155 0.000 0.758 33 A CB -0.450 18.476 19.000 -0.123 0.000 0.991 33 A HN 0.896 nan 8.150 nan 0.000 0.502 34 H N -0.385 118.672 119.070 -0.023 0.000 2.899 34 H HA -0.126 4.430 4.556 0.000 0.000 0.282 34 H C -0.005 175.306 175.328 -0.028 0.000 1.198 34 H CA 1.586 57.619 56.048 -0.024 0.000 1.140 34 H CB -1.549 28.197 29.762 -0.027 0.000 1.317 34 H HN 0.890 nan 8.280 nan 0.000 0.375 35 E N -0.164 120.047 120.200 0.018 0.000 2.320 35 E HA 0.710 5.060 4.350 0.000 0.000 0.264 35 E C -0.266 176.332 176.600 -0.004 0.000 0.923 35 E CA -1.055 55.349 56.400 0.008 0.000 0.796 35 E CB 3.010 32.703 29.700 -0.012 0.000 1.262 35 E HN -0.041 nan 8.360 nan 0.000 0.428 36 V N 1.425 121.340 119.914 0.003 0.000 2.686 36 V HA 0.406 4.526 4.120 0.000 0.000 0.306 36 V C -0.626 175.477 176.094 0.016 0.000 1.065 36 V CA -0.786 61.517 62.300 0.006 0.000 0.894 36 V CB 2.013 33.841 31.823 0.009 0.000 1.004 36 V HN 0.541 nan 8.190 nan 0.000 0.424 37 R N 3.898 124.414 120.500 0.027 0.000 2.460 37 R HA 0.801 5.141 4.340 0.000 0.000 0.303 37 R C -1.419 174.927 176.300 0.076 0.000 0.968 37 R CA -0.503 55.633 56.100 0.060 0.000 0.889 37 R CB 1.307 31.643 30.300 0.060 0.000 1.123 37 R HN 0.727 nan 8.270 nan 0.000 0.455 38 I N 3.557 124.173 120.570 0.077 0.000 2.466 38 I HA 0.276 4.446 4.170 0.000 0.000 0.289 38 I C -0.487 175.555 176.117 -0.125 0.000 1.026 38 I CA -0.861 60.434 61.300 -0.008 0.000 1.078 38 I CB 2.101 40.076 38.000 -0.041 0.000 1.249 38 I HN 0.479 nan 8.210 nan 0.000 0.429 39 K N 6.076 126.327 120.400 -0.248 0.000 2.276 39 K HA 0.386 4.706 4.320 0.000 0.000 0.285 39 K C -0.514 175.767 176.600 -0.531 0.000 1.062 39 K CA -0.690 55.205 56.287 -0.654 0.000 0.918 39 K CB 0.826 33.072 32.500 -0.423 0.000 1.055 39 K HN 0.417 nan 8.250 nan 0.000 0.477 40 M N 4.355 123.502 119.600 -0.756 0.000 2.217 40 M HA 0.052 4.532 4.480 0.000 0.000 0.354 40 M C 0.231 176.157 176.300 -0.624 0.000 1.225 40 M CA 0.143 54.976 55.300 -0.778 0.000 1.137 40 M CB 1.522 33.281 32.600 -1.400 0.000 1.576 40 M HN 0.553 nan 8.290 nan 0.000 0.461 41 V N 2.450 122.223 119.914 -0.235 0.000 2.908 41 V HA 0.541 4.661 4.120 0.000 0.000 0.240 41 V C 0.184 176.411 176.094 0.220 0.000 1.117 41 V CA 0.856 63.154 62.300 -0.003 0.000 1.133 41 V CB 0.529 32.334 31.823 -0.030 0.000 0.857 41 V HN 0.889 nan 8.190 nan 0.000 0.478 42 A N -1.006 121.931 122.820 0.195 0.000 2.574 42 A HA 0.726 5.046 4.320 0.000 0.000 0.297 42 A C -0.716 177.006 177.584 0.230 0.000 1.062 42 A CA -0.130 52.045 52.037 0.230 0.000 0.686 42 A CB 2.049 21.110 19.000 0.101 0.000 1.285 42 A HN 0.031 nan 8.150 nan 0.000 0.403 43 T N 0.402 115.106 114.554 0.250 0.000 2.916 43 T HA 0.655 5.006 4.350 0.000 0.000 0.298 43 T C 0.139 174.931 174.700 0.154 0.000 1.031 43 T CA 0.339 62.581 62.100 0.237 0.000 0.993 43 T CB 1.224 70.354 68.868 0.438 0.000 1.045 43 T HN 1.632 nan 8.240 nan 0.000 0.454 44 G N 3.039 111.896 108.800 0.095 0.000 2.425 44 G HA2 0.622 4.582 3.960 0.000 0.000 0.302 44 G HA3 0.622 4.582 3.960 0.000 0.000 0.302 44 G C -0.386 174.537 174.900 0.038 0.000 1.159 44 G CA -0.723 44.398 45.100 0.035 0.000 0.865 44 G HN 0.848 nan 8.290 nan 0.000 0.515 45 I N 1.098 121.626 120.570 -0.071 0.000 2.301 45 I HA 0.158 4.328 4.170 0.000 0.000 0.292 45 I C 0.048 176.071 176.117 -0.157 0.000 1.046 45 I CA -0.356 60.832 61.300 -0.186 0.000 1.282 45 I CB 0.450 38.117 38.000 -0.555 0.000 1.409 45 I HN 0.227 nan 8.210 nan 0.000 0.484 46 C N 5.033 124.296 119.300 -0.061 0.000 2.364 46 C HA 0.303 4.763 4.460 0.000 0.000 0.356 46 C C 1.881 176.874 174.990 0.006 0.000 1.201 46 C CA -0.796 58.212 59.018 -0.018 0.000 2.227 46 C CB 1.363 29.109 27.740 0.010 0.000 2.387 46 C HN 0.802 nan 8.230 nan 0.000 0.546 47 R N 1.281 121.760 120.500 -0.035 0.000 2.152 47 R HA -0.084 4.256 4.340 0.000 0.000 0.232 47 R C 1.940 178.060 176.300 -0.300 0.000 1.117 47 R CA 1.742 57.758 56.100 -0.140 0.000 0.981 47 R CB -0.586 29.622 30.300 -0.153 0.000 0.870 47 R HN 0.768 nan 8.270 nan 0.000 0.451 48 S N 0.639 116.285 115.700 -0.091 0.000 2.447 48 S HA -0.081 4.389 4.470 0.000 0.000 0.233 48 S C 0.992 175.681 174.600 0.147 0.000 1.006 48 S CA 1.169 59.366 58.200 -0.005 0.000 0.957 48 S CB -0.182 63.048 63.200 0.051 0.000 0.773 48 S HN 0.435 nan 8.310 nan 0.000 0.507 49 D N 1.332 121.904 120.400 0.286 0.000 2.117 49 D HA -0.114 4.526 4.640 0.000 0.000 0.198 49 D C 1.624 178.162 176.300 0.397 0.000 0.982 49 D CA 1.092 55.301 54.000 0.350 0.000 0.828 49 D CB -0.371 40.791 40.800 0.604 0.000 0.967 49 D HN 0.357 nan 8.370 nan 0.000 0.464 50 D N -0.054 120.613 120.400 0.445 0.000 2.178 50 D HA -0.170 4.470 4.640 0.000 0.000 0.201 50 D C 1.820 178.240 176.300 0.201 0.000 0.980 50 D CA 0.978 55.198 54.000 0.366 0.000 0.842 50 D CB 0.046 41.031 40.800 0.308 0.000 0.948 50 D HN 0.131 nan 8.370 nan 0.000 0.472 51 H N -0.623 118.536 119.070 0.147 0.000 2.457 51 H HA -0.042 4.515 4.556 0.001 0.000 0.297 51 H C 2.221 177.571 175.328 0.036 0.000 1.092 51 H CA 0.843 56.940 56.048 0.083 0.000 1.309 51 H CB -0.407 29.402 29.762 0.080 0.000 1.382 51 H HN 0.140 nan 8.280 nan 0.000 0.535 52 V N 0.047 120.029 119.914 0.114 0.000 2.379 52 V HA -0.169 3.952 4.120 0.000 0.000 0.245 52 V C 2.645 178.708 176.094 -0.052 0.000 1.044 52 V CA 1.089 63.371 62.300 -0.029 0.000 1.036 52 V CB -0.525 31.159 31.823 -0.232 0.000 0.664 52 V HN 0.192 nan 8.190 nan 0.000 0.453 53 V N 1.033 120.911 119.914 -0.059 0.000 2.295 53 V HA -0.211 3.909 4.120 0.000 0.000 0.246 53 V C 2.533 178.590 176.094 -0.062 0.000 1.049 53 V CA 2.342 64.554 62.300 -0.146 0.000 1.024 53 V CB -0.864 30.834 31.823 -0.207 0.000 0.648 53 V HN 0.747 nan 8.190 nan 0.000 0.447 54 S N -0.121 115.589 115.700 0.017 0.000 2.607 54 S HA 0.197 4.668 4.470 0.000 0.000 0.224 54 S C 1.686 176.298 174.600 0.020 0.000 0.969 54 S CA 0.808 59.026 58.200 0.030 0.000 0.927 54 S CB 0.185 63.436 63.200 0.085 0.000 0.772 54 S HN 1.233 nan 8.310 nan 0.000 0.533 55 G N 0.339 109.146 108.800 0.013 0.000 2.184 55 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 55 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 55 G C 0.804 175.708 174.900 0.006 0.000 0.975 55 G CA 0.668 45.770 45.100 0.004 0.000 0.642 55 G HN 0.511 nan 8.290 nan 0.000 0.536 56 T N -0.683 113.876 114.554 0.008 0.000 2.867 56 T HA 0.124 4.474 4.350 0.000 0.000 0.268 56 T C 0.837 175.507 174.700 -0.050 0.000 1.057 56 T CA 1.534 63.600 62.100 -0.057 0.000 1.136 56 T CB -0.003 68.779 68.868 -0.143 0.000 0.874 56 T HN 0.553 nan 8.240 nan 0.000 0.466 57 L N 1.999 123.239 121.223 0.027 0.000 2.316 57 L HA 0.532 4.872 4.340 0.000 0.000 0.280 57 L C -0.920 175.989 176.870 0.066 0.000 1.006 57 L CA -0.672 54.207 54.840 0.065 0.000 0.836 57 L CB 1.361 43.519 42.059 0.165 0.000 1.221 57 L HN -0.203 nan 8.230 nan 0.000 0.418 58 V N 4.620 124.564 119.914 0.049 0.000 2.461 58 V HA 0.609 4.729 4.120 0.000 0.000 0.275 58 V C 0.354 176.483 176.094 0.058 0.000 1.047 58 V CA -0.007 62.315 62.300 0.037 0.000 0.955 58 V CB 1.109 32.943 31.823 0.019 0.000 0.988 58 V HN 0.896 nan 8.190 nan 0.000 0.471 59 T N 6.151 120.733 114.554 0.046 0.000 2.932 59 T HA 0.477 4.827 4.350 0.000 0.000 0.318 59 T C -2.979 171.709 174.700 -0.020 0.000 1.265 59 T CA -1.245 60.890 62.100 0.058 0.000 1.036 59 T CB 2.141 71.131 68.868 0.204 0.000 1.209 59 T HN 0.414 nan 8.240 nan 0.000 0.484 60 P HA 0.271 nan 4.420 nan 0.000 0.263 60 P C -1.025 176.231 177.300 -0.073 0.000 1.195 60 P CA -0.352 62.608 63.100 -0.233 0.000 0.762 60 P CB 0.183 31.436 31.700 -0.744 0.000 0.799 61 L N 6.457 127.711 121.223 0.051 0.000 2.360 61 L HA 0.536 4.876 4.340 0.000 0.000 0.271 61 L C -1.724 175.277 176.870 0.218 0.000 1.057 61 L CA -1.977 52.930 54.840 0.111 0.000 0.803 61 L CB 0.037 42.126 42.059 0.050 0.000 1.207 61 L HN 0.341 nan 8.230 nan 0.000 0.445 62 P HA 0.241 nan 4.420 nan 0.000 0.274 62 P C -1.192 176.115 177.300 0.012 0.000 1.237 62 P CA -0.195 62.900 63.100 -0.008 0.000 0.793 62 P CB 1.875 33.470 31.700 -0.175 0.000 0.977 63 V N 2.804 122.661 119.914 -0.095 0.000 2.932 63 V HA 0.371 4.491 4.120 0.000 0.000 0.307 63 V C -0.615 175.416 176.094 -0.106 0.000 1.147 63 V CA -1.012 61.274 62.300 -0.024 0.000 0.951 63 V CB 2.105 33.937 31.823 0.014 0.000 1.031 63 V HN 0.359 nan 8.190 nan 0.000 0.426 64 I N 6.244 126.744 120.570 -0.117 0.000 2.291 64 I HA 0.551 4.721 4.170 0.000 0.000 0.292 64 I C 0.867 176.970 176.117 -0.024 0.000 1.064 64 I CA 0.178 61.407 61.300 -0.119 0.000 1.269 64 I CB 1.206 38.971 38.000 -0.392 0.000 1.418 64 I HN 0.796 nan 8.210 nan 0.000 0.485 65 A N 4.969 127.764 122.820 -0.042 0.000 2.296 65 A HA 0.857 5.177 4.320 0.000 0.000 0.276 65 A C 0.610 177.876 177.584 -0.530 0.000 1.356 65 A CA 0.167 52.047 52.037 -0.262 0.000 0.825 65 A CB -0.030 18.775 19.000 -0.326 0.000 1.308 65 A HN 0.993 nan 8.150 nan 0.000 0.515 66 G N -1.792 106.586 108.800 -0.704 0.000 3.355 66 G HA2 0.301 4.261 3.960 0.000 0.000 0.686 66 G HA3 0.301 4.261 3.960 0.000 0.000 0.686 66 G C -0.379 174.475 174.900 -0.076 0.000 1.097 66 G CA 0.273 44.785 45.100 -0.981 0.000 0.881 66 G HN 2.141 nan 8.290 nan 0.000 0.550 67 H N 0.159 119.167 119.070 -0.102 0.000 3.726 67 H HA 0.295 4.851 4.556 0.001 0.000 0.262 67 H C 0.169 175.530 175.328 0.054 0.000 1.181 67 H CA 0.451 56.492 56.048 -0.012 0.000 1.143 67 H CB 0.697 30.375 29.762 -0.140 0.000 1.627 67 H HN 0.636 nan 8.280 nan 0.000 0.750 68 E N 1.549 121.575 120.200 -0.291 0.000 2.102 68 E HA 0.636 4.986 4.350 0.000 0.000 0.263 68 E C -1.130 175.473 176.600 0.005 0.000 0.894 68 E CA -0.599 55.743 56.400 -0.097 0.000 0.746 68 E CB 0.918 30.518 29.700 -0.166 0.000 1.129 68 E HN 0.484 nan 8.360 nan 0.000 0.416 69 A N 2.799 125.644 122.820 0.042 0.000 2.564 69 A HA 0.866 5.186 4.320 0.000 0.000 0.291 69 A C -1.708 175.893 177.584 0.029 0.000 1.102 69 A CA -0.205 51.863 52.037 0.053 0.000 0.660 69 A CB 1.436 20.471 19.000 0.058 0.000 1.283 69 A HN 0.642 nan 8.150 nan 0.000 0.430 70 A N -0.807 122.021 122.820 0.012 0.000 2.515 70 A HA 0.972 5.292 4.320 0.000 0.000 0.298 70 A C -0.062 177.496 177.584 -0.044 0.000 1.059 70 A CA 0.145 52.176 52.037 -0.010 0.000 0.698 70 A CB 1.442 20.439 19.000 -0.005 0.000 1.289 70 A HN 2.581 nan 8.150 nan 0.000 0.404 71 G N -0.263 108.501 108.800 -0.061 0.000 2.731 71 G HA2 0.613 4.573 3.960 0.000 0.000 0.309 71 G HA3 0.613 4.573 3.960 0.000 0.000 0.309 71 G C -1.668 173.187 174.900 -0.074 0.000 1.273 71 G CA -0.506 44.531 45.100 -0.104 0.000 0.798 71 G HN 0.776 nan 8.290 nan 0.000 0.509 72 I N 0.674 121.191 120.570 -0.089 0.000 2.498 72 I HA 0.326 4.496 4.170 0.000 0.000 0.290 72 I C -0.112 175.983 176.117 -0.037 0.000 1.032 72 I CA -0.994 60.275 61.300 -0.052 0.000 1.073 72 I CB 2.288 40.260 38.000 -0.048 0.000 1.251 72 I HN 0.156 nan 8.210 nan 0.000 0.426 73 V N 5.859 125.765 119.914 -0.014 0.000 2.599 73 V HA -0.022 4.098 4.120 0.000 0.000 0.300 73 V C 1.212 177.320 176.094 0.023 0.000 1.034 73 V CA 0.353 62.656 62.300 0.004 0.000 1.115 73 V CB 0.870 32.696 31.823 0.004 0.000 0.934 73 V HN 0.859 nan 8.190 nan 0.000 0.485 74 E N 3.280 123.513 120.200 0.055 0.000 2.206 74 E HA 0.046 4.396 4.350 0.000 0.000 0.195 74 E C 0.550 177.178 176.600 0.047 0.000 0.935 74 E CA 0.986 57.437 56.400 0.084 0.000 0.875 74 E CB 0.951 30.776 29.700 0.207 0.000 0.841 74 E HN 0.821 nan 8.360 nan 0.000 0.477 75 S N 0.228 115.949 115.700 0.034 0.000 2.596 75 S HA 0.614 5.084 4.470 0.000 0.000 0.270 75 S C -0.209 174.392 174.600 0.002 0.000 1.155 75 S CA -0.961 57.245 58.200 0.010 0.000 0.827 75 S CB 1.175 64.375 63.200 -0.001 0.000 1.130 75 S HN 0.275 nan 8.310 nan 0.000 0.467 76 I N -0.916 119.648 120.570 -0.010 0.000 2.603 76 I HA 0.914 5.084 4.170 0.000 0.000 0.300 76 I C 0.465 176.560 176.117 -0.036 0.000 1.017 76 I CA -1.051 60.238 61.300 -0.019 0.000 1.098 76 I CB 1.420 39.408 38.000 -0.019 0.000 1.279 76 I HN 0.833 nan 8.210 nan 0.000 0.437 77 G N 2.598 111.368 108.800 -0.050 0.000 2.588 77 G HA2 0.211 4.171 3.960 0.000 0.000 0.281 77 G HA3 0.211 4.171 3.960 0.000 0.000 0.281 77 G C -0.564 174.266 174.900 -0.115 0.000 1.236 77 G CA -0.601 44.454 45.100 -0.074 0.000 0.969 77 G HN 0.896 nan 8.290 nan 0.000 0.504 78 E N -0.689 119.429 120.200 -0.137 0.000 2.465 78 E HA 0.310 4.660 4.350 0.000 0.000 0.260 78 E C 1.349 177.763 176.600 -0.310 0.000 0.980 78 E CA 1.022 57.322 56.400 -0.167 0.000 0.927 78 E CB -0.085 29.535 29.700 -0.134 0.000 0.934 78 E HN 1.051 nan 8.360 nan 0.000 0.459 79 G N 2.784 111.443 108.800 -0.234 0.000 2.199 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 79 G C 0.221 175.025 174.900 -0.160 0.000 0.982 79 G CA 0.068 45.010 45.100 -0.263 0.000 0.632 79 G HN 0.558 nan 8.290 nan 0.000 0.529 80 V N 2.176 122.014 119.914 -0.126 0.000 2.485 80 V HA 0.399 4.519 4.120 0.000 0.000 0.287 80 V C 1.742 177.835 176.094 -0.002 0.000 1.022 80 V CA 1.572 63.858 62.300 -0.023 0.000 1.067 80 V CB 1.121 32.927 31.823 -0.029 0.000 0.967 80 V HN 0.789 nan 8.190 nan 0.000 0.479 81 T N -0.836 113.735 114.554 0.027 0.000 2.985 81 T HA -0.032 4.318 4.350 0.000 0.000 0.254 81 T C 1.338 176.048 174.700 0.017 0.000 1.021 81 T CA 0.531 62.643 62.100 0.019 0.000 0.957 81 T CB 0.166 69.050 68.868 0.027 0.000 1.047 81 T HN 0.708 nan 8.240 nan 0.000 0.511 82 T N 0.538 115.104 114.554 0.020 0.000 3.060 82 T HA 0.457 4.807 4.350 0.000 0.000 0.249 82 T C 0.518 175.224 174.700 0.010 0.000 1.079 82 T CA 0.308 62.417 62.100 0.015 0.000 1.013 82 T CB -0.251 68.627 68.868 0.017 0.000 0.975 82 T HN 0.621 nan 8.240 nan 0.000 0.518 83 V N -2.243 117.676 119.914 0.008 0.000 3.159 83 V HA 0.859 4.980 4.120 0.000 0.000 0.308 83 V C -1.456 174.639 176.094 0.002 0.000 1.190 83 V CA -1.727 60.576 62.300 0.005 0.000 1.037 83 V CB 2.154 33.980 31.823 0.004 0.000 1.060 83 V HN 0.173 nan 8.190 nan 0.000 0.437 84 R N 1.205 121.706 120.500 0.001 0.000 2.771 84 R HA 0.676 5.016 4.340 0.000 0.000 0.274 84 R C -3.016 173.285 176.300 0.001 0.000 0.987 84 R CA -1.998 54.102 56.100 -0.000 0.000 0.908 84 R CB 2.639 32.939 30.300 0.000 0.000 1.213 84 R HN 0.557 nan 8.270 nan 0.000 0.468 85 P HA -0.047 nan 4.420 nan 0.000 0.263 85 P C 0.445 177.748 177.300 0.005 0.000 1.175 85 P CA 1.461 64.565 63.100 0.006 0.000 0.761 85 P CB 0.580 32.284 31.700 0.006 0.000 0.794 86 G N 2.038 110.841 108.800 0.006 0.000 2.268 86 G HA2 -0.197 3.763 3.960 0.000 0.000 0.240 86 G HA3 -0.197 3.763 3.960 0.000 0.000 0.240 86 G C -0.040 174.859 174.900 -0.000 0.000 1.010 86 G CA -0.251 44.851 45.100 0.003 0.000 0.618 86 G HN 0.521 nan 8.290 nan 0.000 0.516 87 D N 1.726 122.125 120.400 -0.000 0.000 2.414 87 D HA 0.374 5.014 4.640 0.000 0.000 0.242 87 D C 0.743 177.040 176.300 -0.006 0.000 1.129 87 D CA 0.360 54.359 54.000 -0.001 0.000 0.885 87 D CB 0.739 41.539 40.800 0.000 0.000 1.198 87 D HN 0.386 nan 8.370 nan 0.000 0.437 88 K N 0.743 121.140 120.400 -0.005 0.000 2.298 88 K HA 0.377 4.697 4.320 0.000 0.000 0.280 88 K C -0.101 176.495 176.600 -0.006 0.000 1.032 88 K CA -0.493 55.789 56.287 -0.008 0.000 0.958 88 K CB 0.990 33.489 32.500 -0.003 0.000 0.978 88 K HN 0.266 nan 8.250 nan 0.000 0.472 89 V N -0.018 119.889 119.914 -0.011 0.000 3.159 89 V HA 0.594 4.714 4.120 0.000 0.000 0.308 89 V C -0.746 175.344 176.094 -0.007 0.000 1.190 89 V CA -1.148 61.148 62.300 -0.007 0.000 1.037 89 V CB 1.786 33.604 31.823 -0.008 0.000 1.060 89 V HN 0.612 nan 8.190 nan 0.000 0.437 90 I N 2.471 123.042 120.570 0.000 0.000 2.418 90 I HA 0.508 4.678 4.170 0.000 0.000 0.287 90 I C -2.594 173.524 176.117 0.001 0.000 1.008 90 I CA -2.142 59.162 61.300 0.007 0.000 1.104 90 I CB 2.732 40.747 38.000 0.025 0.000 1.264 90 I HN 0.509 nan 8.210 nan 0.000 0.438 91 P HA 0.142 nan 4.420 nan 0.000 0.268 91 P C -1.000 176.290 177.300 -0.017 0.000 1.205 91 P CA -0.042 63.061 63.100 0.006 0.000 0.771 91 P CB 0.436 32.155 31.700 0.030 0.000 0.858 92 L N 4.324 125.506 121.223 -0.068 0.000 2.264 92 L HA 0.334 4.674 4.340 0.000 0.000 0.287 92 L C 1.323 178.075 176.870 -0.196 0.000 1.039 92 L CA -0.576 54.143 54.840 -0.202 0.000 0.829 92 L CB 0.304 42.231 42.059 -0.220 0.000 1.211 92 L HN 0.446 nan 8.230 nan 0.000 0.427 93 F N 0.140 119.958 119.950 -0.220 0.000 2.502 93 F HA 0.059 4.585 4.527 -0.001 0.000 0.298 93 F C 0.804 176.491 175.800 -0.189 0.000 1.111 93 F CA -0.093 57.793 58.000 -0.190 0.000 1.445 93 F CB -0.453 38.449 39.000 -0.164 0.000 1.081 93 F HN 0.243 nan 8.300 nan 0.000 0.558 94 T N 4.483 118.591 114.554 -0.743 0.000 2.770 94 T HA 0.351 4.701 4.350 0.000 0.000 0.297 94 T C -2.437 172.091 174.700 -0.288 0.000 0.997 94 T CA -1.489 60.362 62.100 -0.416 0.000 0.949 94 T CB 1.442 70.033 68.868 -0.462 0.000 0.941 94 T HN -0.070 nan 8.240 nan 0.000 0.457 95 P HA 0.198 nan 4.420 nan 0.000 0.277 95 P C -0.697 176.545 177.300 -0.096 0.000 1.276 95 P CA -0.591 62.431 63.100 -0.131 0.000 0.788 95 P CB 0.670 32.304 31.700 -0.109 0.000 1.114 96 Q N -0.083 119.678 119.800 -0.065 0.000 2.891 96 Q HA 0.253 4.593 4.340 0.000 0.000 0.242 96 Q C 0.585 176.563 176.000 -0.036 0.000 0.959 96 Q CA -0.476 55.306 55.803 -0.034 0.000 0.707 96 Q CB -0.109 28.625 28.738 -0.006 0.000 1.283 96 Q HN 0.606 nan 8.270 nan 0.000 0.480 97 C N 0.925 120.196 119.300 -0.048 0.000 2.437 97 C HA 0.310 4.771 4.460 0.000 0.000 0.283 97 C C 1.723 176.692 174.990 -0.035 0.000 1.424 97 C CA 0.711 59.699 59.018 -0.050 0.000 1.782 97 C CB -1.211 26.491 27.740 -0.063 0.000 1.833 97 C HN 1.054 nan 8.230 nan 0.000 0.532 98 G N 0.795 109.582 108.800 -0.020 0.000 2.220 98 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 98 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 98 G C 0.938 175.831 174.900 -0.011 0.000 0.977 98 G CA 0.952 46.047 45.100 -0.008 0.000 0.634 98 G HN 0.632 nan 8.290 nan 0.000 0.539 99 K N -0.349 120.039 120.400 -0.021 0.000 2.380 99 K HA 0.245 4.565 4.320 0.000 0.000 0.198 99 K C 1.594 178.184 176.600 -0.018 0.000 1.070 99 K CA 0.581 56.855 56.287 -0.021 0.000 1.040 99 K CB 0.623 33.103 32.500 -0.033 0.000 0.903 99 K HN 0.705 nan 8.250 nan 0.000 0.549 100 C N -0.682 118.606 119.300 -0.019 0.000 2.345 100 C HA 0.405 4.865 4.460 0.000 0.000 0.369 100 C C 1.928 176.921 174.990 0.004 0.000 1.273 100 C CA -0.942 58.066 59.018 -0.017 0.000 2.310 100 C CB 1.520 29.239 27.740 -0.036 0.000 2.219 100 C HN 0.397 nan 8.230 nan 0.000 0.587 101 R N 0.016 120.521 120.500 0.008 0.000 2.133 101 R HA -0.143 4.197 4.340 0.000 0.000 0.245 101 R C 1.873 178.210 176.300 0.061 0.000 1.137 101 R CA 2.673 58.791 56.100 0.031 0.000 0.947 101 R CB -0.604 29.706 30.300 0.016 0.000 0.865 101 R HN 0.807 nan 8.270 nan 0.000 0.437 102 V N -0.527 119.408 119.914 0.034 0.000 2.379 102 V HA -0.259 3.861 4.120 0.000 0.000 0.245 102 V C 2.473 178.614 176.094 0.077 0.000 1.044 102 V CA 1.581 63.909 62.300 0.047 0.000 1.036 102 V CB -0.416 31.415 31.823 0.014 0.000 0.664 102 V HN 0.505 nan 8.190 nan 0.000 0.453 103 C N -0.197 119.130 119.300 0.044 0.000 2.435 103 C HA -0.098 4.362 4.460 0.000 0.000 0.279 103 C C 2.705 177.730 174.990 0.057 0.000 1.321 103 C CA 0.823 59.868 59.018 0.046 0.000 1.752 103 C CB -0.943 26.807 27.740 0.017 0.000 1.959 103 C HN 0.519 nan 8.230 nan 0.000 0.500 104 K N -0.705 119.729 120.400 0.056 0.000 2.296 104 K HA -0.032 4.288 4.320 0.000 0.000 0.200 104 K C 0.992 177.635 176.600 0.072 0.000 1.048 104 K CA 0.195 56.511 56.287 0.049 0.000 0.966 104 K CB -0.168 32.352 32.500 0.034 0.000 0.754 104 K HN 0.601 nan 8.250 nan 0.000 0.466 105 H N 1.965 121.044 119.070 0.016 0.000 2.815 105 H HA -0.001 4.556 4.556 0.000 0.000 0.350 105 H C -1.732 173.610 175.328 0.023 0.000 1.080 105 H CA -1.122 54.937 56.048 0.019 0.000 1.433 105 H CB 1.356 31.131 29.762 0.021 0.000 1.432 105 H HN -0.041 nan 8.280 nan 0.000 0.592 106 P HA -0.120 nan 4.420 nan 0.000 0.218 106 P C 0.846 178.214 177.300 0.114 0.000 1.149 106 P CA 1.085 64.172 63.100 -0.022 0.000 0.817 106 P CB 0.609 32.239 31.700 -0.117 0.000 0.785 107 E N -0.148 120.241 120.200 0.314 0.000 2.251 107 E HA 0.115 4.465 4.350 0.000 0.000 0.194 107 E C 1.385 178.080 176.600 0.158 0.000 0.964 107 E CA 0.188 56.725 56.400 0.229 0.000 0.868 107 E CB -0.301 29.526 29.700 0.211 0.000 0.828 107 E HN 0.151 nan 8.360 nan 0.000 0.481 108 G N 2.185 111.083 108.800 0.162 0.000 2.544 108 G HA2 0.075 4.035 3.960 0.000 0.000 0.242 108 G HA3 0.075 4.035 3.960 0.000 0.000 0.242 108 G C 0.544 175.503 174.900 0.097 0.000 1.247 108 G CA -0.071 45.058 45.100 0.049 0.000 0.840 108 G HN 0.205 nan 8.290 nan 0.000 0.578 109 N N 0.027 118.795 118.700 0.113 0.000 2.067 109 N HA 0.005 4.745 4.740 0.000 0.000 0.227 109 N C -0.195 175.427 175.510 0.187 0.000 1.348 109 N CA -0.451 52.684 53.050 0.141 0.000 0.879 109 N CB 0.335 38.919 38.487 0.162 0.000 1.109 109 N HN 0.288 nan 8.380 nan 0.000 0.501 110 F N 3.483 123.434 119.950 0.002 0.000 2.567 110 F HA 0.335 4.861 4.527 -0.001 0.000 0.352 110 F C 0.565 176.352 175.800 -0.020 0.000 1.229 110 F CA -1.672 56.322 58.000 -0.010 0.000 1.228 110 F CB -0.686 38.307 39.000 -0.011 0.000 1.568 110 F HN 0.113 nan 8.300 nan 0.000 0.634 111 C N 5.796 125.036 119.300 -0.100 0.000 2.597 111 C HA 0.009 4.469 4.460 0.000 0.000 0.412 111 C C 1.996 176.802 174.990 -0.306 0.000 1.348 111 C CA -0.305 58.617 59.018 -0.159 0.000 1.769 111 C CB -0.590 27.084 27.740 -0.110 0.000 2.641 111 C HN 0.895 nan 8.230 nan 0.000 0.612 112 L N 4.008 125.104 121.223 -0.212 0.000 2.551 112 L HA -0.011 4.329 4.340 0.000 0.000 0.228 112 L C 2.072 178.817 176.870 -0.208 0.000 1.153 112 L CA 0.943 55.649 54.840 -0.223 0.000 0.851 112 L CB -0.406 41.576 42.059 -0.129 0.000 0.959 112 L HN 0.689 nan 8.230 nan 0.000 0.451 113 K N 0.464 120.752 120.400 -0.186 0.000 2.404 113 K HA 0.065 4.385 4.320 0.000 0.000 0.194 113 K C 0.312 176.807 176.600 -0.174 0.000 1.023 113 K CA -0.096 56.100 56.287 -0.152 0.000 1.094 113 K CB -0.665 31.765 32.500 -0.117 0.000 0.841 113 K HN 0.498 nan 8.250 nan 0.000 0.523 114 N N 0.645 119.190 118.700 -0.259 0.000 2.307 114 N HA -0.110 4.630 4.740 0.000 0.000 0.230 114 N C 0.097 175.509 175.510 -0.162 0.000 1.297 114 N CA 0.219 53.124 53.050 -0.241 0.000 0.884 114 N CB 0.435 38.658 38.487 -0.439 0.000 1.115 114 N HN -0.216 nan 8.380 nan 0.000 0.436 115 D N -0.804 119.539 120.400 -0.096 0.000 2.538 115 D HA 0.132 4.772 4.640 0.000 0.000 0.231 115 D C 0.435 176.721 176.300 -0.023 0.000 1.229 115 D CA -0.326 53.640 54.000 -0.058 0.000 0.828 115 D CB 0.024 40.795 40.800 -0.048 0.000 1.035 115 D HN 0.526 nan 8.370 nan 0.000 0.495 116 L N -0.509 120.730 121.223 0.026 0.000 2.200 116 L HA 0.202 4.542 4.340 0.000 0.000 0.200 116 L C 1.920 178.870 176.870 0.134 0.000 1.072 116 L CA 1.279 56.184 54.840 0.107 0.000 0.787 116 L CB -0.468 41.747 42.059 0.262 0.000 0.957 116 L HN -0.114 nan 8.230 nan 0.000 0.459 117 S N -0.363 115.434 115.700 0.161 0.000 2.359 117 S HA -0.099 4.371 4.470 0.000 0.000 0.224 117 S C 1.183 175.819 174.600 0.060 0.000 1.035 117 S CA 1.774 60.055 58.200 0.134 0.000 1.018 117 S CB -0.242 63.023 63.200 0.109 0.000 0.876 117 S HN 0.436 nan 8.310 nan 0.000 0.448 118 M N 1.606 121.221 119.600 0.026 0.000 1.988 118 M HA 0.320 4.800 4.480 0.000 0.000 0.243 118 M C -3.150 173.153 176.300 0.004 0.000 0.897 118 M CA -2.053 53.254 55.300 0.013 0.000 0.935 118 M CB 1.533 34.135 32.600 0.002 0.000 1.956 118 M HN -0.159 nan 8.290 nan 0.000 0.389 119 P HA 0.213 nan 4.420 nan 0.000 0.271 119 P C -0.315 176.979 177.300 -0.012 0.000 1.233 119 P CA -0.014 63.092 63.100 0.011 0.000 0.764 119 P CB 0.655 32.378 31.700 0.040 0.000 0.825 120 R N 2.534 123.028 120.500 -0.011 0.000 2.206 120 R HA 0.175 4.515 4.340 0.000 0.000 0.198 120 R C 1.171 177.463 176.300 -0.014 0.000 0.986 120 R CA 0.581 56.673 56.100 -0.014 0.000 1.029 120 R CB -0.146 30.159 30.300 0.009 0.000 0.966 120 R HN 0.750 nan 8.270 nan 0.000 0.487 121 G N 2.181 111.009 108.800 0.048 0.000 2.225 121 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 121 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 121 G C 0.150 175.236 174.900 0.311 0.000 1.060 121 G CA 0.676 45.880 45.100 0.173 0.000 0.833 121 G HN 0.485 nan 8.290 nan 0.000 0.498 122 T N -3.760 110.870 114.554 0.127 0.000 2.742 122 T HA 0.817 5.167 4.350 0.000 0.000 0.282 122 T C 0.662 175.217 174.700 -0.242 0.000 1.025 122 T CA -1.069 61.024 62.100 -0.011 0.000 1.020 122 T CB 1.555 70.437 68.868 0.023 0.000 1.317 122 T HN 0.117 nan 8.240 nan 0.000 0.538 123 M N 1.299 120.665 119.600 -0.389 0.000 2.163 123 M HA 0.281 4.761 4.480 0.000 0.000 0.305 123 M C 1.701 177.910 176.300 -0.151 0.000 1.166 123 M CA -0.374 54.739 55.300 -0.312 0.000 1.132 123 M CB 0.399 32.821 32.600 -0.297 0.000 1.413 123 M HN 0.716 nan 8.290 nan 0.000 0.478 124 Q N 1.135 120.869 119.800 -0.110 0.000 2.181 124 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 124 Q C 0.927 176.888 176.000 -0.065 0.000 0.980 124 Q CA 1.769 57.525 55.803 -0.079 0.000 0.862 124 Q CB -0.434 28.263 28.738 -0.069 0.000 0.905 124 Q HN 0.723 nan 8.270 nan 0.000 0.429 125 D N -1.744 118.618 120.400 -0.064 0.000 2.328 125 D HA 0.086 4.726 4.640 0.000 0.000 0.226 125 D C 0.977 177.253 176.300 -0.040 0.000 1.066 125 D CA 0.715 54.688 54.000 -0.045 0.000 0.861 125 D CB -0.066 40.715 40.800 -0.033 0.000 0.912 125 D HN 0.255 nan 8.370 nan 0.000 0.521 126 G N -0.218 108.553 108.800 -0.048 0.000 2.157 126 G HA2 -0.234 3.727 3.960 0.000 0.000 0.239 126 G HA3 -0.234 3.727 3.960 0.000 0.000 0.239 126 G C 0.412 175.303 174.900 -0.015 0.000 0.982 126 G CA 0.504 45.589 45.100 -0.024 0.000 0.650 126 G HN 0.826 nan 8.290 nan 0.000 0.527 127 T N -2.255 112.273 114.554 -0.043 0.000 2.927 127 T HA 0.781 5.131 4.350 0.000 0.000 0.286 127 T C 0.022 174.687 174.700 -0.059 0.000 1.040 127 T CA 0.285 62.369 62.100 -0.027 0.000 1.010 127 T CB 2.125 70.978 68.868 -0.025 0.000 1.177 127 T HN 1.201 nan 8.240 nan 0.000 0.546 128 S N -0.770 114.940 115.700 0.016 0.000 2.549 128 S HA 0.465 4.935 4.470 0.000 0.000 0.297 128 S C 0.550 175.202 174.600 0.086 0.000 1.115 128 S CA -0.935 57.351 58.200 0.143 0.000 1.059 128 S CB 0.900 64.222 63.200 0.203 0.000 1.046 128 S HN 0.644 nan 8.310 nan 0.000 0.506 129 R N 1.752 122.316 120.500 0.107 0.000 2.362 129 R HA 0.249 4.589 4.340 0.000 0.000 0.227 129 R C -1.000 175.138 176.300 -0.269 0.000 0.905 129 R CA 0.196 56.191 56.100 -0.176 0.000 1.067 129 R CB -0.317 29.794 30.300 -0.314 0.000 1.078 129 R HN 0.532 nan 8.270 nan 0.000 0.516 130 F N -0.045 119.942 119.950 0.061 0.000 2.469 130 F HA 0.407 4.934 4.527 -0.000 0.000 0.332 130 F C 0.496 176.296 175.800 -0.001 0.000 1.103 130 F CA -0.689 57.302 58.000 -0.015 0.000 0.979 130 F CB 1.904 40.840 39.000 -0.108 0.000 1.137 130 F HN -0.359 nan 8.300 nan 0.000 0.463 131 T N 1.873 116.554 114.554 0.212 0.000 2.876 131 T HA 0.538 4.888 4.350 0.000 0.000 0.289 131 T C -1.503 173.275 174.700 0.129 0.000 1.014 131 T CA -0.613 61.568 62.100 0.135 0.000 0.986 131 T CB 1.663 70.592 68.868 0.103 0.000 1.021 131 T HN 0.779 nan 8.240 nan 0.000 0.458 132 C N 3.906 123.288 119.300 0.137 0.000 2.642 132 C HA 0.594 5.054 4.460 0.000 0.000 0.344 132 C C 0.238 175.380 174.990 0.254 0.000 1.110 132 C CA -0.564 58.559 59.018 0.176 0.000 1.298 132 C CB -0.145 27.675 27.740 0.134 0.000 1.827 132 C HN 1.095 nan 8.230 nan 0.000 0.467 133 R N 4.087 124.707 120.500 0.200 0.000 3.422 133 R HA -0.181 4.159 4.340 0.000 0.000 0.267 133 R C 1.250 177.619 176.300 0.114 0.000 1.074 133 R CA 1.145 57.334 56.100 0.148 0.000 0.718 133 R CB -1.831 28.555 30.300 0.143 0.000 1.157 133 R HN 2.087 nan 8.270 nan 0.000 0.440 134 G N -0.665 108.194 108.800 0.100 0.000 2.284 134 G HA2 -0.405 3.555 3.960 0.000 0.000 0.261 134 G HA3 -0.405 3.555 3.960 0.000 0.000 0.261 134 G C 0.148 175.101 174.900 0.089 0.000 0.997 134 G CA 1.038 46.184 45.100 0.077 0.000 0.621 134 G HN 0.400 nan 8.290 nan 0.000 0.534 135 K N 1.705 122.182 120.400 0.128 0.000 2.130 135 K HA 0.506 4.826 4.320 0.000 0.000 0.268 135 K C -2.602 174.059 176.600 0.101 0.000 0.983 135 K CA -2.006 54.356 56.287 0.124 0.000 0.893 135 K CB 1.788 34.400 32.500 0.187 0.000 1.066 135 K HN 0.031 nan 8.250 nan 0.000 0.450 136 P HA 0.107 nan 4.420 nan 0.000 0.271 136 P C -0.570 176.715 177.300 -0.026 0.000 1.216 136 P CA -0.067 63.050 63.100 0.029 0.000 0.771 136 P CB 0.491 32.186 31.700 -0.008 0.000 0.864 137 I N 2.746 123.318 120.570 0.003 0.000 2.562 137 I HA 0.306 4.476 4.170 0.000 0.000 0.301 137 I C 0.932 177.043 176.117 -0.010 0.000 1.003 137 I CA -0.884 60.376 61.300 -0.068 0.000 1.127 137 I CB 0.638 38.579 38.000 -0.099 0.000 1.304 137 I HN 0.420 nan 8.210 nan 0.000 0.446 138 H N 3.673 122.815 119.070 0.120 0.000 2.547 138 H HA 0.273 4.829 4.556 0.001 0.000 0.362 138 H C 0.085 175.574 175.328 0.268 0.000 1.181 138 H CA -0.010 56.172 56.048 0.224 0.000 1.376 138 H CB 0.733 30.593 29.762 0.163 0.000 1.488 138 H HN 0.422 nan 8.280 nan 0.000 0.583 139 H N 0.774 120.085 119.070 0.402 0.000 2.509 139 H HA 0.120 4.676 4.556 0.000 0.000 0.359 139 H C -0.853 174.685 175.328 0.350 0.000 1.253 139 H CA -0.263 56.011 56.048 0.376 0.000 1.373 139 H CB 1.208 31.135 29.762 0.276 0.000 1.555 139 H HN 0.362 nan 8.280 nan 0.000 0.586 140 F N 1.634 121.726 119.950 0.236 0.000 2.553 140 F HA 0.194 4.720 4.527 -0.000 0.000 0.335 140 F C -0.063 175.804 175.800 0.112 0.000 1.148 140 F CA -0.940 57.131 58.000 0.119 0.000 0.963 140 F CB 0.026 39.056 39.000 0.050 0.000 1.217 140 F HN 0.566 nan 8.300 nan 0.000 0.441 141 L N 5.993 127.023 121.223 -0.321 0.000 3.839 141 L HA -0.270 4.070 4.340 0.000 0.000 0.416 141 L C 1.183 178.001 176.870 -0.087 0.000 1.195 141 L CA 0.864 55.520 54.840 -0.306 0.000 0.946 141 L CB -1.943 39.782 42.059 -0.557 0.000 1.891 141 L HN 1.188 nan 8.230 nan 0.000 0.963 142 G N -0.831 107.978 108.800 0.015 0.000 2.203 142 G HA2 -0.379 3.581 3.960 0.000 0.000 0.263 142 G HA3 -0.379 3.581 3.960 0.000 0.000 0.263 142 G C 0.704 175.675 174.900 0.118 0.000 1.012 142 G CA 1.428 46.570 45.100 0.070 0.000 0.749 142 G HN 0.726 nan 8.290 nan 0.000 0.512 143 T N -4.969 109.671 114.554 0.144 0.000 3.221 143 T HA 0.461 4.811 4.350 0.000 0.000 0.250 143 T C 1.151 175.972 174.700 0.201 0.000 0.988 143 T CA 1.079 63.267 62.100 0.148 0.000 1.163 143 T CB 0.236 69.176 68.868 0.119 0.000 1.098 143 T HN 1.331 nan 8.240 nan 0.000 0.422 144 S N 2.020 117.851 115.700 0.217 0.000 3.477 144 S HA -0.122 4.348 4.470 0.000 0.000 0.426 144 S C 0.811 175.469 174.600 0.097 0.000 0.874 144 S CA 0.727 59.031 58.200 0.173 0.000 1.341 144 S CB -1.633 61.725 63.200 0.263 0.000 0.917 144 S HN 1.098 nan 8.310 nan 0.000 0.607 145 T N -2.378 112.193 114.554 0.028 0.000 3.054 145 T HA 0.309 4.660 4.350 0.000 0.000 0.255 145 T C 0.334 175.185 174.700 0.252 0.000 1.035 145 T CA -0.191 61.947 62.100 0.063 0.000 0.941 145 T CB -0.092 68.809 68.868 0.054 0.000 1.026 145 T HN 0.313 nan 8.240 nan 0.000 0.533 146 F N 3.119 123.148 119.950 0.131 0.000 2.705 146 F HA 0.663 5.190 4.527 0.001 0.000 0.355 146 F C 0.784 176.689 175.800 0.175 0.000 1.172 146 F CA -1.407 56.743 58.000 0.249 0.000 1.332 146 F CB -1.172 37.917 39.000 0.149 0.000 1.621 146 F HN 0.191 nan 8.300 nan 0.000 0.605 147 S N -0.452 115.323 115.700 0.125 0.000 2.535 147 S HA 0.262 4.732 4.470 0.000 0.000 0.272 147 S C 0.642 175.033 174.600 -0.349 0.000 1.149 147 S CA -0.532 57.638 58.200 -0.051 0.000 0.888 147 S CB 1.384 64.543 63.200 -0.068 0.000 1.110 147 S HN 0.399 nan 8.310 nan 0.000 0.463 148 Q N 1.064 120.700 119.800 -0.273 0.000 2.181 148 Q HA -0.041 4.299 4.340 0.000 0.000 0.205 148 Q C -0.620 174.985 176.000 -0.659 0.000 0.980 148 Q CA 1.546 57.056 55.803 -0.488 0.000 0.862 148 Q CB 0.044 28.760 28.738 -0.037 0.000 0.905 148 Q HN 0.658 nan 8.270 nan 0.000 0.429 149 Y N -1.760 118.439 120.300 -0.168 0.000 2.512 149 Y HA 0.449 4.999 4.550 -0.000 0.000 0.348 149 Y C -0.082 175.843 175.900 0.043 0.000 0.990 149 Y CA -0.706 57.346 58.100 -0.081 0.000 1.033 149 Y CB 2.500 40.954 38.460 -0.009 0.000 1.259 149 Y HN -0.319 nan 8.280 nan 0.000 0.461 150 T N 1.050 115.719 114.554 0.190 0.000 2.843 150 T HA 0.763 5.113 4.350 0.000 0.000 0.302 150 T C -2.016 172.770 174.700 0.142 0.000 1.232 150 T CA -0.546 61.718 62.100 0.274 0.000 1.009 150 T CB 1.145 70.149 68.868 0.228 0.000 1.254 150 T HN 0.348 nan 8.240 nan 0.000 0.504 151 V N 3.213 123.164 119.914 0.062 0.000 2.540 151 V HA 0.803 4.923 4.120 0.000 0.000 0.302 151 V C -0.015 176.117 176.094 0.062 0.000 1.035 151 V CA -0.664 61.651 62.300 0.024 0.000 0.873 151 V CB 1.336 33.129 31.823 -0.051 0.000 0.992 151 V HN 0.885 nan 8.190 nan 0.000 0.428 152 V N 0.061 120.000 119.914 0.042 0.000 3.040 152 V HA 0.689 4.809 4.120 0.000 0.000 0.312 152 V C -0.528 175.570 176.094 0.006 0.000 1.115 152 V CA -0.850 61.471 62.300 0.035 0.000 0.998 152 V CB 2.196 34.043 31.823 0.040 0.000 1.042 152 V HN 0.747 nan 8.190 nan 0.000 0.433 153 D N 1.402 121.797 120.400 -0.008 0.000 2.344 153 D HA 0.123 4.763 4.640 0.000 0.000 0.244 153 D C 0.815 177.117 176.300 0.003 0.000 1.134 153 D CA 0.186 54.182 54.000 -0.006 0.000 0.930 153 D CB 2.024 42.808 40.800 -0.028 0.000 1.175 153 D HN 0.920 nan 8.370 nan 0.000 0.437 154 E N 0.846 121.061 120.200 0.025 0.000 2.110 154 E HA -0.176 4.174 4.350 0.000 0.000 0.193 154 E C 2.026 178.626 176.600 -0.000 0.000 0.988 154 E CA 0.815 57.231 56.400 0.027 0.000 0.804 154 E CB -0.036 29.706 29.700 0.070 0.000 0.745 154 E HN 0.581 nan 8.360 nan 0.000 0.458 155 I N -1.942 118.617 120.570 -0.019 0.000 2.916 155 I HA -0.046 4.124 4.170 0.000 0.000 0.267 155 I C 1.267 177.356 176.117 -0.047 0.000 1.263 155 I CA 0.806 62.084 61.300 -0.037 0.000 1.471 155 I CB 0.216 38.183 38.000 -0.055 0.000 1.089 155 I HN -0.137 nan 8.210 nan 0.000 0.468 156 S N 0.714 116.389 115.700 -0.041 0.000 2.537 156 S HA 0.442 4.913 4.470 0.000 0.000 0.246 156 S C -0.095 174.483 174.600 -0.036 0.000 1.036 156 S CA -0.282 57.887 58.200 -0.051 0.000 1.041 156 S CB 0.303 63.479 63.200 -0.041 0.000 0.799 156 S HN 0.312 nan 8.310 nan 0.000 0.456 157 V N 0.954 120.852 119.914 -0.025 0.000 2.932 157 V HA 0.847 4.967 4.120 0.000 0.000 0.307 157 V C -1.729 174.358 176.094 -0.011 0.000 1.147 157 V CA -0.659 61.632 62.300 -0.016 0.000 0.951 157 V CB 2.016 33.836 31.823 -0.004 0.000 1.031 157 V HN 0.230 nan 8.190 nan 0.000 0.426 158 A N 5.134 127.950 122.820 -0.007 0.000 2.356 158 A HA 0.703 5.023 4.320 0.000 0.000 0.310 158 A C -0.590 176.997 177.584 0.005 0.000 1.075 158 A CA -0.740 51.298 52.037 0.002 0.000 0.746 158 A CB 1.336 20.341 19.000 0.008 0.000 1.221 158 A HN 0.878 nan 8.150 nan 0.000 0.443 159 K N 3.101 123.505 120.400 0.007 0.000 2.379 159 K HA 0.400 4.720 4.320 0.000 0.000 0.284 159 K C -0.301 176.306 176.600 0.011 0.000 1.044 159 K CA -0.008 56.284 56.287 0.008 0.000 0.974 159 K CB 0.038 32.543 32.500 0.008 0.000 0.962 159 K HN 0.688 nan 8.250 nan 0.000 0.474 160 I N -0.136 120.441 120.570 0.011 0.000 2.863 160 I HA 0.346 4.516 4.170 0.000 0.000 0.311 160 I C -0.207 175.918 176.117 0.014 0.000 1.026 160 I CA -1.296 60.013 61.300 0.015 0.000 1.077 160 I CB 1.293 39.303 38.000 0.017 0.000 1.262 160 I HN 0.519 nan 8.210 nan 0.000 0.461 161 D N 2.818 123.229 120.400 0.018 0.000 2.648 161 D HA -0.023 4.617 4.640 0.000 0.000 0.229 161 D C 1.069 177.377 176.300 0.014 0.000 1.119 161 D CA 0.766 54.775 54.000 0.015 0.000 0.850 161 D CB 1.417 42.229 40.800 0.020 0.000 1.169 161 D HN 0.739 nan 8.370 nan 0.000 0.489 162 A N 3.652 126.478 122.820 0.009 0.000 2.172 162 A HA 0.125 4.445 4.320 0.000 0.000 0.216 162 A C 1.826 179.415 177.584 0.008 0.000 1.154 162 A CA 1.357 53.398 52.037 0.007 0.000 0.701 162 A CB -0.230 18.772 19.000 0.004 0.000 0.789 162 A HN 0.630 nan 8.150 nan 0.000 0.465 163 A N -0.450 122.376 122.820 0.010 0.000 2.308 163 A HA 0.428 4.748 4.320 0.000 0.000 0.217 163 A C 0.948 178.548 177.584 0.026 0.000 1.216 163 A CA 0.120 52.163 52.037 0.011 0.000 0.864 163 A CB -0.231 18.770 19.000 0.001 0.000 0.902 163 A HN 0.290 nan 8.150 nan 0.000 0.499 164 S N 2.661 118.384 115.700 0.039 0.000 2.560 164 S HA 0.305 4.775 4.470 0.000 0.000 0.284 164 S C -2.494 172.143 174.600 0.061 0.000 1.327 164 S CA -0.443 57.798 58.200 0.070 0.000 1.055 164 S CB 0.237 63.468 63.200 0.051 0.000 0.868 164 S HN 0.395 nan 8.310 nan 0.000 0.506 165 P HA 0.249 nan 4.420 nan 0.000 0.280 165 P C 0.251 177.564 177.300 0.021 0.000 1.386 165 P CA -0.335 62.805 63.100 0.066 0.000 0.899 165 P CB 0.370 32.138 31.700 0.113 0.000 1.098 166 L N 2.850 124.079 121.223 0.011 0.000 2.201 166 L HA -0.141 4.199 4.340 0.000 0.000 0.212 166 L C 2.152 179.020 176.870 -0.005 0.000 1.105 166 L CA 1.395 56.233 54.840 -0.004 0.000 0.775 166 L CB -0.627 41.432 42.059 -0.000 0.000 0.913 166 L HN 0.400 nan 8.230 nan 0.000 0.440 167 E N 0.013 120.217 120.200 0.007 0.000 2.502 167 E HA -0.107 4.243 4.350 0.000 0.000 0.194 167 E C 1.412 178.002 176.600 -0.016 0.000 1.062 167 E CA 0.348 56.753 56.400 0.008 0.000 0.867 167 E CB 0.206 29.919 29.700 0.020 0.000 0.888 167 E HN 0.467 nan 8.360 nan 0.000 0.510 168 K N 0.318 120.686 120.400 -0.053 0.000 2.380 168 K HA 0.049 4.369 4.320 0.000 0.000 0.200 168 K C 1.867 178.313 176.600 -0.256 0.000 1.201 168 K CA 0.807 57.016 56.287 -0.130 0.000 0.916 168 K CB 0.679 33.100 32.500 -0.132 0.000 1.187 168 K HN 0.105 nan 8.250 nan 0.000 0.498 169 V N 0.544 120.287 119.914 -0.285 0.000 3.510 169 V HA -0.100 4.020 4.120 0.000 0.000 0.270 169 V C 2.111 178.129 176.094 -0.126 0.000 1.201 169 V CA 0.691 62.800 62.300 -0.317 0.000 1.166 169 V CB -1.660 30.008 31.823 -0.259 0.000 0.825 169 V HN 0.413 nan 8.190 nan 0.000 0.484 170 C N -0.636 118.625 119.300 -0.065 0.000 2.432 170 C HA 0.079 4.539 4.460 0.000 0.000 0.282 170 C C 2.272 177.275 174.990 0.021 0.000 1.388 170 C CA 0.262 59.278 59.018 -0.004 0.000 1.777 170 C CB -1.803 25.947 27.740 0.017 0.000 1.882 170 C HN 0.569 nan 8.230 nan 0.000 0.520 171 L N 0.577 121.800 121.223 0.000 0.000 2.362 171 L HA 0.032 4.372 4.340 0.000 0.000 0.219 171 L C 2.572 179.526 176.870 0.140 0.000 1.134 171 L CA 1.051 55.930 54.840 0.064 0.000 0.807 171 L CB -0.521 41.563 42.059 0.043 0.000 0.927 171 L HN 0.297 nan 8.230 nan 0.000 0.447 172 I N 0.025 120.655 120.570 0.100 0.000 2.830 172 I HA -0.118 4.052 4.170 0.000 0.000 0.263 172 I C 2.308 178.592 176.117 0.279 0.000 1.230 172 I CA 0.905 62.310 61.300 0.175 0.000 1.480 172 I CB -0.370 37.678 38.000 0.080 0.000 1.095 172 I HN 0.254 nan 8.210 nan 0.000 0.455 173 G N -0.996 107.948 108.800 0.241 0.000 2.813 173 G HA2 -0.111 3.849 3.960 0.000 0.000 0.209 173 G HA3 -0.111 3.849 3.960 0.000 0.000 0.209 173 G C 1.072 176.260 174.900 0.480 0.000 1.150 173 G CA 0.750 46.019 45.100 0.283 0.000 0.785 173 G HN 0.489 nan 8.290 nan 0.000 0.535 174 C N -2.420 117.174 119.300 0.489 0.000 3.269 174 C HA 0.440 4.900 4.460 0.000 0.000 0.227 174 C C 2.856 178.098 174.990 0.419 0.000 2.518 174 C CA 1.536 60.929 59.018 0.624 0.000 1.174 174 C CB -0.424 27.544 27.740 0.380 0.000 1.363 174 C HN 0.327 nan 8.230 nan 0.000 0.689 175 G N 0.465 109.410 108.800 0.242 0.000 2.446 175 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 175 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 175 G C 1.334 176.304 174.900 0.116 0.000 1.168 175 G CA 1.590 46.789 45.100 0.164 0.000 0.771 175 G HN 0.614 nan 8.290 nan 0.000 0.551 176 F N 2.074 122.041 119.950 0.029 0.000 2.074 176 F HA 0.006 4.533 4.527 0.001 0.000 0.293 176 F C 2.925 178.681 175.800 -0.073 0.000 1.116 176 F CA 1.837 59.801 58.000 -0.059 0.000 1.212 176 F CB -0.389 38.517 39.000 -0.156 0.000 0.998 176 F HN 0.148 nan 8.300 nan 0.000 0.471 177 S N -0.225 115.374 115.700 -0.170 0.000 2.399 177 S HA -0.190 4.280 4.470 0.000 0.000 0.231 177 S C 1.916 176.367 174.600 -0.247 0.000 1.022 177 S CA 1.660 59.665 58.200 -0.326 0.000 0.983 177 S CB -0.811 62.116 63.200 -0.454 0.000 0.803 177 S HN 0.496 nan 8.310 nan 0.000 0.480 178 T N 1.750 116.229 114.554 -0.125 0.000 2.674 178 T HA -0.053 4.298 4.350 0.000 0.000 0.265 178 T C 2.136 176.777 174.700 -0.098 0.000 1.039 178 T CA 1.447 63.532 62.100 -0.024 0.000 1.150 178 T CB -0.900 68.076 68.868 0.179 0.000 0.864 178 T HN 0.559 nan 8.240 nan 0.000 0.427 179 G N -0.381 108.334 108.800 -0.141 0.000 2.421 179 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 179 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 179 G C 1.418 176.148 174.900 -0.283 0.000 1.171 179 G CA 0.664 45.649 45.100 -0.192 0.000 0.775 179 G HN 0.506 nan 8.290 nan 0.000 0.543 180 Y N 1.735 121.692 120.300 -0.571 0.000 2.163 180 Y HA 0.042 4.592 4.550 0.000 0.000 0.288 180 Y C 2.831 178.530 175.900 -0.335 0.000 1.136 180 Y CA 1.623 59.390 58.100 -0.556 0.000 1.147 180 Y CB -0.456 37.427 38.460 -0.962 0.000 0.987 180 Y HN 0.133 nan 8.280 nan 0.000 0.509 181 G N -1.462 107.257 108.800 -0.134 0.000 2.422 181 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 181 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 181 G C 1.813 176.474 174.900 -0.398 0.000 1.140 181 G CA 0.976 45.788 45.100 -0.479 0.000 0.775 181 G HN 0.417 nan 8.290 nan 0.000 0.545 182 S N 0.753 116.302 115.700 -0.251 0.000 2.399 182 S HA 0.012 4.482 4.470 0.000 0.000 0.231 182 S C 2.663 177.267 174.600 0.006 0.000 1.022 182 S CA 1.172 59.325 58.200 -0.078 0.000 0.983 182 S CB -0.170 63.043 63.200 0.020 0.000 0.803 182 S HN 0.592 nan 8.310 nan 0.000 0.480 183 A N 1.007 123.679 122.820 -0.247 0.000 1.850 183 A HA 0.068 4.388 4.320 0.000 0.000 0.212 183 A C 2.350 179.779 177.584 -0.259 0.000 1.208 183 A CA 1.307 53.180 52.037 -0.273 0.000 0.609 183 A CB -0.792 17.891 19.000 -0.529 0.000 0.860 183 A HN 0.530 nan 8.150 nan 0.000 0.448 184 V N -1.998 117.683 119.914 -0.387 0.000 3.052 184 V HA 0.137 4.257 4.120 0.000 0.000 0.254 184 V C 1.805 177.753 176.094 -0.243 0.000 1.100 184 V CA 2.357 64.456 62.300 -0.335 0.000 1.112 184 V CB -0.239 31.335 31.823 -0.415 0.000 0.738 184 V HN 0.532 nan 8.190 nan 0.000 0.469 185 K N -0.279 119.954 120.400 -0.278 0.000 2.367 185 K HA 0.292 4.612 4.320 0.000 0.000 0.198 185 K C 1.625 178.115 176.600 -0.183 0.000 1.132 185 K CA 1.185 57.320 56.287 -0.254 0.000 0.941 185 K CB 0.677 32.894 32.500 -0.471 0.000 1.052 185 K HN 0.237 nan 8.250 nan 0.000 0.507 186 V N 0.993 120.809 119.914 -0.164 0.000 2.341 186 V HA 0.085 4.205 4.120 0.000 0.000 0.240 186 V C 2.302 178.387 176.094 -0.015 0.000 1.035 186 V CA 1.700 63.954 62.300 -0.077 0.000 1.033 186 V CB -0.245 31.546 31.823 -0.053 0.000 0.678 186 V HN 0.424 nan 8.190 nan 0.000 0.464 187 A N -1.149 121.688 122.820 0.029 0.000 1.968 187 A HA -0.107 4.213 4.320 0.000 0.000 0.217 187 A C 1.248 178.794 177.584 -0.063 0.000 1.169 187 A CA 1.056 53.119 52.037 0.043 0.000 0.638 187 A CB -0.377 18.680 19.000 0.096 0.000 0.812 187 A HN 0.585 nan 8.150 nan 0.000 0.446 188 K N -0.762 119.544 120.400 -0.156 0.000 3.244 188 K HA -0.113 4.207 4.320 0.000 0.000 0.270 188 K C -0.494 175.846 176.600 -0.435 0.000 1.016 188 K CA 0.313 56.480 56.287 -0.200 0.000 0.754 188 K CB -2.068 30.393 32.500 -0.065 0.000 1.326 188 K HN 0.268 nan 8.250 nan 0.000 0.465 189 V N 1.557 121.045 119.914 -0.710 0.000 2.681 189 V HA -0.092 4.028 4.120 0.000 0.000 0.306 189 V C 1.334 177.188 176.094 -0.401 0.000 1.077 189 V CA 1.106 62.808 62.300 -0.997 0.000 1.224 189 V CB 0.669 32.168 31.823 -0.540 0.000 0.879 189 V HN 0.533 nan 8.190 nan 0.000 0.494 190 T N 2.557 117.006 114.554 -0.175 0.000 2.945 190 T HA 0.508 4.858 4.350 0.000 0.000 0.286 190 T C -0.371 174.353 174.700 0.039 0.000 1.025 190 T CA -0.827 61.280 62.100 0.012 0.000 1.039 190 T CB 1.431 70.379 68.868 0.133 0.000 1.068 190 T HN 0.619 nan 8.240 nan 0.000 0.497 191 Q N 0.016 119.833 119.800 0.027 0.000 2.311 191 Q HA 0.415 4.755 4.340 0.000 0.000 0.272 191 Q C 1.317 177.347 176.000 0.050 0.000 1.012 191 Q CA 1.515 57.337 55.803 0.030 0.000 0.891 191 Q CB -0.215 28.535 28.738 0.020 0.000 1.201 191 Q HN 1.257 nan 8.270 nan 0.000 0.391 192 G N 2.079 110.912 108.800 0.055 0.000 2.218 192 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 192 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 192 G C 0.084 175.033 174.900 0.081 0.000 0.994 192 G CA 0.151 45.285 45.100 0.056 0.000 0.637 192 G HN 0.961 nan 8.290 nan 0.000 0.505 193 S N 0.116 115.890 115.700 0.123 0.000 2.617 193 S HA 0.659 5.129 4.470 0.000 0.000 0.269 193 S C 0.180 174.877 174.600 0.163 0.000 1.292 193 S CA 0.841 59.152 58.200 0.185 0.000 1.010 193 S CB 1.647 65.054 63.200 0.345 0.000 0.944 193 S HN 0.585 nan 8.310 nan 0.000 0.536 194 T N 2.215 116.865 114.554 0.160 0.000 2.795 194 T HA 0.548 4.898 4.350 0.000 0.000 0.282 194 T C -0.581 174.233 174.700 0.189 0.000 0.980 194 T CA -0.418 61.758 62.100 0.127 0.000 1.012 194 T CB 0.115 69.029 68.868 0.077 0.000 0.936 194 T HN 0.766 nan 8.240 nan 0.000 0.457 195 C N 2.736 122.150 119.300 0.190 0.000 2.634 195 C HA 0.926 5.386 4.460 0.000 0.000 0.313 195 C C 0.186 175.294 174.990 0.197 0.000 1.198 195 C CA -0.783 58.401 59.018 0.277 0.000 1.605 195 C CB 0.970 28.898 27.740 0.315 0.000 2.196 195 C HN 1.026 nan 8.230 nan 0.000 0.486 196 A N 2.036 124.999 122.820 0.238 0.000 2.371 196 A HA 0.843 5.164 4.320 0.000 0.000 0.311 196 A C -1.294 176.467 177.584 0.294 0.000 1.068 196 A CA -0.318 51.809 52.037 0.151 0.000 0.744 196 A CB 1.074 20.133 19.000 0.098 0.000 1.239 196 A HN 0.720 nan 8.150 nan 0.000 0.435 197 V N 2.660 122.669 119.914 0.160 0.000 2.376 197 V HA 0.364 4.484 4.120 0.000 0.000 0.287 197 V C -1.244 174.925 176.094 0.124 0.000 1.015 197 V CA -0.230 62.216 62.300 0.244 0.000 0.834 197 V CB 0.890 32.781 31.823 0.112 0.000 1.001 197 V HN 0.729 nan 8.190 nan 0.000 0.428 198 F N 3.294 123.336 119.950 0.153 0.000 2.413 198 F HA 0.683 5.211 4.527 0.001 0.000 0.359 198 F C 0.959 176.834 175.800 0.124 0.000 1.122 198 F CA 0.199 58.274 58.000 0.125 0.000 1.160 198 F CB 1.319 40.388 39.000 0.115 0.000 1.146 198 F HN 0.735 nan 8.300 nan 0.000 0.514 199 G N 4.433 113.363 108.800 0.217 0.000 3.448 199 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 199 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 199 G C -0.968 174.015 174.900 0.137 0.000 1.151 199 G CA -1.114 44.093 45.100 0.180 0.000 1.023 199 G HN 0.663 nan 8.290 nan 0.000 0.499 200 L N 2.772 124.073 121.223 0.128 0.000 3.030 200 L HA 0.503 4.844 4.340 0.000 0.000 0.252 200 L C 1.438 178.367 176.870 0.097 0.000 1.316 200 L CA -0.023 54.885 54.840 0.114 0.000 0.975 200 L CB 0.371 42.520 42.059 0.149 0.000 1.357 200 L HN 0.736 nan 8.230 nan 0.000 0.534 201 G N -0.471 108.382 108.800 0.088 0.000 2.509 201 G HA2 0.366 4.326 3.960 0.000 0.000 0.269 201 G HA3 0.366 4.326 3.960 0.000 0.000 0.269 201 G C 1.003 175.944 174.900 0.068 0.000 1.416 201 G CA 0.206 45.348 45.100 0.071 0.000 1.052 201 G HN 0.266 nan 8.290 nan 0.000 0.542 202 G N -1.410 107.427 108.800 0.061 0.000 2.432 202 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 202 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 202 G C 1.557 176.500 174.900 0.071 0.000 1.135 202 G CA 1.391 46.533 45.100 0.069 0.000 0.767 202 G HN 0.393 nan 8.290 nan 0.000 0.550 203 V N 1.345 121.297 119.914 0.064 0.000 2.379 203 V HA 0.016 4.136 4.120 0.000 0.000 0.245 203 V C 3.130 179.234 176.094 0.017 0.000 1.044 203 V CA 1.747 64.075 62.300 0.046 0.000 1.036 203 V CB -0.963 30.900 31.823 0.068 0.000 0.664 203 V HN 0.405 nan 8.190 nan 0.000 0.453 204 G N 0.196 109.022 108.800 0.043 0.000 2.446 204 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 204 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 204 G C 1.576 176.483 174.900 0.012 0.000 1.168 204 G CA 0.979 46.101 45.100 0.035 0.000 0.771 204 G HN 0.458 nan 8.290 nan 0.000 0.551 205 L N 0.797 122.045 121.223 0.042 0.000 2.131 205 L HA -0.063 4.277 4.340 0.000 0.000 0.210 205 L C 3.086 179.985 176.870 0.049 0.000 1.092 205 L CA 1.106 55.977 54.840 0.052 0.000 0.759 205 L CB -0.283 41.823 42.059 0.079 0.000 0.903 205 L HN 0.191 nan 8.230 nan 0.000 0.435 206 S N -0.630 115.091 115.700 0.034 0.000 2.406 206 S HA -0.091 4.379 4.470 0.000 0.000 0.228 206 S C 2.051 176.584 174.600 -0.111 0.000 1.020 206 S CA 0.712 58.913 58.200 0.001 0.000 0.965 206 S CB -0.023 63.129 63.200 -0.081 0.000 0.798 206 S HN 0.151 nan 8.310 nan 0.000 0.488 207 V N 2.186 121.995 119.914 -0.174 0.000 2.343 207 V HA -0.162 3.958 4.120 0.000 0.000 0.247 207 V C 2.054 177.969 176.094 -0.298 0.000 1.051 207 V CA 1.484 63.571 62.300 -0.355 0.000 1.036 207 V CB -0.622 30.929 31.823 -0.453 0.000 0.654 207 V HN 0.447 nan 8.190 nan 0.000 0.451 208 I N -0.692 119.790 120.570 -0.147 0.000 2.226 208 I HA -0.310 3.860 4.170 0.000 0.000 0.245 208 I C 2.538 178.635 176.117 -0.033 0.000 1.100 208 I CA 1.808 63.058 61.300 -0.083 0.000 1.374 208 I CB -0.277 37.711 38.000 -0.020 0.000 1.057 208 I HN 0.277 nan 8.210 nan 0.000 0.413 209 M N 0.061 119.687 119.600 0.044 0.000 2.106 209 M HA -0.178 4.302 4.480 0.000 0.000 0.259 209 M C 2.330 178.706 176.300 0.127 0.000 1.068 209 M CA 2.156 57.550 55.300 0.156 0.000 1.100 209 M CB -0.942 31.847 32.600 0.316 0.000 1.351 209 M HN 0.382 nan 8.290 nan 0.000 0.404 210 G N -0.841 107.928 108.800 -0.053 0.000 2.421 210 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 210 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 210 G C 1.486 176.202 174.900 -0.306 0.000 1.143 210 G CA 0.721 45.568 45.100 -0.423 0.000 0.784 210 G HN 0.459 nan 8.290 nan 0.000 0.541 211 C N 0.057 119.217 119.300 -0.234 0.000 2.440 211 C HA 0.096 4.556 4.460 0.000 0.000 0.278 211 C C 2.741 177.683 174.990 -0.080 0.000 1.295 211 C CA 1.179 60.097 59.018 -0.166 0.000 1.738 211 C CB -0.407 27.265 27.740 -0.114 0.000 1.987 211 C HN 0.598 nan 8.230 nan 0.000 0.492 212 K N 1.692 122.071 120.400 -0.036 0.000 2.057 212 K HA -0.028 4.292 4.320 0.000 0.000 0.206 212 K C 2.021 178.634 176.600 0.020 0.000 1.050 212 K CA 1.658 57.951 56.287 0.010 0.000 0.935 212 K CB -0.382 32.141 32.500 0.038 0.000 0.715 212 K HN 0.307 nan 8.250 nan 0.000 0.439 213 A N 0.711 123.553 122.820 0.035 0.000 1.978 213 A HA -0.066 4.254 4.320 0.000 0.000 0.220 213 A C 2.251 179.831 177.584 -0.008 0.000 1.170 213 A CA 1.808 53.880 52.037 0.059 0.000 0.636 213 A CB -0.814 18.265 19.000 0.132 0.000 0.810 213 A HN 0.491 nan 8.150 nan 0.000 0.448 214 A N -1.998 120.777 122.820 -0.075 0.000 2.208 214 A HA 0.417 4.737 4.320 0.000 0.000 0.209 214 A C 1.666 179.225 177.584 -0.041 0.000 1.161 214 A CA 1.195 53.182 52.037 -0.084 0.000 0.782 214 A CB -0.725 18.181 19.000 -0.156 0.000 0.816 214 A HN 1.916 nan 8.150 nan 0.000 0.477 215 G N -1.646 107.144 108.800 -0.017 0.000 2.164 215 G HA2 0.178 4.138 3.960 0.000 0.000 0.212 215 G HA3 0.178 4.138 3.960 0.000 0.000 0.212 215 G C 0.291 175.201 174.900 0.015 0.000 1.031 215 G CA 0.123 45.227 45.100 0.006 0.000 0.730 215 G HN 1.496 nan 8.290 nan 0.000 0.501 216 A N -0.227 122.601 122.820 0.014 0.000 2.498 216 A HA 0.747 5.067 4.320 0.000 0.000 0.239 216 A C 1.603 179.215 177.584 0.045 0.000 1.068 216 A CA 1.091 53.157 52.037 0.047 0.000 0.766 216 A CB 0.599 19.634 19.000 0.059 0.000 1.003 216 A HN 1.828 nan 8.150 nan 0.000 0.497 217 A N 2.237 125.089 122.820 0.054 0.000 2.030 217 A HA 0.252 4.572 4.320 0.000 0.000 0.215 217 A C 1.260 178.866 177.584 0.038 0.000 1.164 217 A CA 1.049 53.110 52.037 0.041 0.000 0.697 217 A CB 0.021 19.045 19.000 0.040 0.000 0.827 217 A HN 0.805 nan 8.150 nan 0.000 0.457 218 R N -0.660 119.870 120.500 0.049 0.000 2.574 218 R HA 0.675 5.015 4.340 0.000 0.000 0.288 218 R C -2.087 174.242 176.300 0.048 0.000 1.004 218 R CA -0.497 55.625 56.100 0.038 0.000 0.895 218 R CB 1.168 31.489 30.300 0.035 0.000 1.191 218 R HN 0.202 nan 8.270 nan 0.000 0.444 219 I N 6.492 127.079 120.570 0.028 0.000 2.517 219 I HA 0.303 4.473 4.170 0.000 0.000 0.280 219 I C -0.551 175.563 176.117 -0.006 0.000 1.061 219 I CA -0.484 60.834 61.300 0.030 0.000 1.091 219 I CB 1.769 39.781 38.000 0.019 0.000 1.205 219 I HN 0.485 nan 8.210 nan 0.000 0.459 220 I N 5.050 125.611 120.570 -0.016 0.000 2.342 220 I HA 0.402 4.572 4.170 0.000 0.000 0.291 220 I C 0.915 176.964 176.117 -0.112 0.000 1.010 220 I CA -0.196 61.058 61.300 -0.077 0.000 1.308 220 I CB 1.186 39.138 38.000 -0.081 0.000 1.400 220 I HN 0.567 nan 8.210 nan 0.000 0.488 221 G N 5.702 114.405 108.800 -0.162 0.000 2.356 221 G HA2 0.578 4.538 3.960 0.000 0.000 0.322 221 G HA3 0.578 4.538 3.960 0.000 0.000 0.322 221 G C -0.766 174.004 174.900 -0.217 0.000 1.125 221 G CA -0.325 44.688 45.100 -0.145 0.000 0.885 221 G HN 0.368 nan 8.290 nan 0.000 0.467 222 V N 2.866 122.655 119.914 -0.208 0.000 2.448 222 V HA 0.590 4.710 4.120 0.000 0.000 0.295 222 V C -0.696 175.419 176.094 0.034 0.000 1.025 222 V CA -0.690 61.484 62.300 -0.211 0.000 0.859 222 V CB 1.661 33.109 31.823 -0.625 0.000 0.988 222 V HN 0.790 nan 8.190 nan 0.000 0.431 223 D N 2.302 122.850 120.400 0.246 0.000 2.654 223 D HA 0.344 4.984 4.640 0.000 0.000 0.231 223 D C 0.455 176.905 176.300 0.251 0.000 1.239 223 D CA -0.474 53.683 54.000 0.262 0.000 0.790 223 D CB 2.572 43.553 40.800 0.302 0.000 1.480 223 D HN 0.492 nan 8.370 nan 0.000 0.442 224 I N -0.567 120.086 120.570 0.139 0.000 3.578 224 I HA 0.236 4.406 4.170 0.000 0.000 0.295 224 I C 0.528 176.635 176.117 -0.017 0.000 1.280 224 I CA 0.018 61.369 61.300 0.085 0.000 1.347 224 I CB -0.017 38.033 38.000 0.083 0.000 1.051 224 I HN -0.042 nan 8.210 nan 0.000 0.460 225 N N 3.274 121.934 118.700 -0.066 0.000 2.589 225 N HA 0.083 4.823 4.740 0.000 0.000 0.232 225 N C 1.017 176.257 175.510 -0.451 0.000 1.015 225 N CA -0.290 52.662 53.050 -0.163 0.000 0.931 225 N CB 0.873 39.312 38.487 -0.081 0.000 1.150 225 N HN 0.406 nan 8.380 nan 0.000 0.512 226 K N 1.745 121.774 120.400 -0.618 0.000 2.360 226 K HA -0.089 4.231 4.320 0.000 0.000 0.201 226 K C -0.139 176.037 176.600 -0.706 0.000 1.046 226 K CA 0.983 56.576 56.287 -1.156 0.000 0.945 226 K CB 0.239 32.394 32.500 -0.575 0.000 0.750 226 K HN 0.249 nan 8.250 nan 0.000 0.464 227 D N 1.419 121.614 120.400 -0.342 0.000 2.350 227 D HA -0.063 4.577 4.640 0.000 0.000 0.216 227 D C 1.221 177.457 176.300 -0.106 0.000 0.968 227 D CA 0.714 54.615 54.000 -0.164 0.000 0.894 227 D CB 0.186 40.933 40.800 -0.089 0.000 0.909 227 D HN 0.225 nan 8.370 nan 0.000 0.520 228 K N 0.040 120.355 120.400 -0.141 0.000 2.418 228 K HA 0.020 4.340 4.320 0.000 0.000 0.195 228 K C 1.615 178.340 176.600 0.210 0.000 1.035 228 K CA 0.007 56.316 56.287 0.036 0.000 1.003 228 K CB -0.152 32.388 32.500 0.066 0.000 0.793 228 K HN 0.157 nan 8.250 nan 0.000 0.494 229 F N 1.548 121.511 119.950 0.022 0.000 2.171 229 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 229 F C 2.421 178.233 175.800 0.020 0.000 1.090 229 F CA 0.455 58.467 58.000 0.020 0.000 1.293 229 F CB -1.295 37.715 39.000 0.018 0.000 1.013 229 F HN -0.010 nan 8.300 nan 0.000 0.486 230 A N -0.273 122.668 122.820 0.203 0.000 1.902 230 A HA -0.222 4.098 4.320 0.000 0.000 0.217 230 A C 2.242 179.883 177.584 0.094 0.000 1.181 230 A CA 1.883 53.993 52.037 0.121 0.000 0.623 230 A CB -0.618 18.431 19.000 0.081 0.000 0.818 230 A HN 0.230 nan 8.150 nan 0.000 0.443 231 K N -0.126 120.330 120.400 0.094 0.000 2.103 231 K HA 0.106 4.426 4.320 0.000 0.000 0.204 231 K C 1.993 178.643 176.600 0.084 0.000 1.052 231 K CA 1.262 57.596 56.287 0.078 0.000 0.945 231 K CB -0.401 32.142 32.500 0.072 0.000 0.722 231 K HN 0.348 nan 8.250 nan 0.000 0.443 232 A N 0.747 123.630 122.820 0.105 0.000 1.898 232 A HA -0.165 4.155 4.320 0.000 0.000 0.216 232 A C 1.861 179.476 177.584 0.051 0.000 1.181 232 A CA 1.690 53.775 52.037 0.081 0.000 0.620 232 A CB -0.351 18.704 19.000 0.093 0.000 0.819 232 A HN 0.284 nan 8.150 nan 0.000 0.442 233 K N -0.547 119.884 120.400 0.051 0.000 2.097 233 K HA -0.117 4.203 4.320 0.000 0.000 0.205 233 K C 2.037 178.660 176.600 0.038 0.000 1.050 233 K CA 1.313 57.619 56.287 0.031 0.000 0.938 233 K CB -0.116 32.402 32.500 0.031 0.000 0.718 233 K HN 0.625 nan 8.250 nan 0.000 0.442 234 E N 0.516 120.745 120.200 0.049 0.000 2.085 234 E HA -0.181 4.169 4.350 0.000 0.000 0.194 234 E C 1.649 178.280 176.600 0.052 0.000 0.994 234 E CA 1.636 58.064 56.400 0.047 0.000 0.801 234 E CB 0.177 29.907 29.700 0.050 0.000 0.743 234 E HN 0.241 nan 8.360 nan 0.000 0.453 235 V N -4.207 115.742 119.914 0.059 0.000 3.649 235 V HA 0.418 4.538 4.120 0.000 0.000 0.275 235 V C 1.062 177.192 176.094 0.061 0.000 1.281 235 V CA 0.760 63.103 62.300 0.070 0.000 1.143 235 V CB 0.652 32.527 31.823 0.087 0.000 0.892 235 V HN 0.307 nan 8.190 nan 0.000 0.441 236 G N -0.625 108.201 108.800 0.043 0.000 3.254 236 G HA2 0.157 4.117 3.960 0.000 0.000 0.219 236 G HA3 0.157 4.117 3.960 0.000 0.000 0.219 236 G C 0.417 175.327 174.900 0.017 0.000 0.964 236 G CA -0.007 45.113 45.100 0.033 0.000 0.823 236 G HN 1.243 nan 8.290 nan 0.000 0.579 237 A N 1.390 124.215 122.820 0.008 0.000 2.524 237 A HA 0.535 4.855 4.320 0.000 0.000 0.250 237 A C 1.715 179.289 177.584 -0.017 0.000 1.078 237 A CA 1.583 53.611 52.037 -0.015 0.000 0.761 237 A CB 0.249 19.225 19.000 -0.040 0.000 1.012 237 A HN 1.273 nan 8.150 nan 0.000 0.500 238 T N -0.287 114.257 114.554 -0.018 0.000 3.043 238 T HA 0.123 4.473 4.350 0.000 0.000 0.263 238 T C 0.426 175.103 174.700 -0.038 0.000 1.094 238 T CA 1.069 63.160 62.100 -0.016 0.000 1.127 238 T CB -0.318 68.548 68.868 -0.003 0.000 0.905 238 T HN 0.855 nan 8.240 nan 0.000 0.490 239 E N -1.046 119.112 120.200 -0.071 0.000 2.423 239 E HA 0.525 4.875 4.350 0.000 0.000 0.280 239 E C -1.835 174.641 176.600 -0.207 0.000 1.030 239 E CA -1.125 55.209 56.400 -0.111 0.000 0.812 239 E CB 1.162 30.812 29.700 -0.083 0.000 1.313 239 E HN 0.107 nan 8.360 nan 0.000 0.456 240 C N 0.975 120.068 119.300 -0.345 0.000 2.563 240 C HA 0.758 5.218 4.460 0.000 0.000 0.314 240 C C -0.353 174.271 174.990 -0.610 0.000 1.199 240 C CA -0.460 58.147 59.018 -0.686 0.000 1.564 240 C CB 1.169 28.117 27.740 -1.320 0.000 2.173 240 C HN 0.558 nan 8.230 nan 0.000 0.485 241 V N 1.616 121.265 119.914 -0.442 0.000 2.735 241 V HA 0.717 4.837 4.120 0.000 0.000 0.310 241 V C -0.902 175.268 176.094 0.127 0.000 1.061 241 V CA -0.427 61.833 62.300 -0.068 0.000 0.913 241 V CB 1.933 33.751 31.823 -0.009 0.000 1.005 241 V HN 0.827 nan 8.190 nan 0.000 0.428 242 N N 4.012 122.935 118.700 0.372 0.000 2.443 242 N HA 0.559 5.299 4.740 0.000 0.000 0.269 242 N C -2.136 173.580 175.510 0.343 0.000 0.985 242 N CA -2.279 51.016 53.050 0.409 0.000 0.921 242 N CB 2.380 41.102 38.487 0.392 0.000 1.195 242 N HN 0.361 nan 8.380 nan 0.000 0.492 243 P HA -0.113 nan 4.420 nan 0.000 0.219 243 P C 0.543 178.003 177.300 0.267 0.000 1.146 243 P CA 1.404 64.662 63.100 0.264 0.000 0.808 243 P CB 0.311 32.116 31.700 0.176 0.000 0.779 244 Q N -1.088 118.818 119.800 0.178 0.000 2.488 244 Q HA -0.082 4.258 4.340 0.000 0.000 0.211 244 Q C 0.827 176.864 176.000 0.062 0.000 0.967 244 Q CA 0.722 56.591 55.803 0.110 0.000 0.926 244 Q CB -0.424 28.355 28.738 0.068 0.000 0.992 244 Q HN 0.332 nan 8.270 nan 0.000 0.506 245 D N -0.354 120.058 120.400 0.021 0.000 2.347 245 D HA -0.002 4.638 4.640 0.000 0.000 0.213 245 D C -0.258 175.851 176.300 -0.319 0.000 0.985 245 D CA 0.679 54.563 54.000 -0.194 0.000 0.879 245 D CB 0.203 40.779 40.800 -0.373 0.000 0.919 245 D HN 0.185 nan 8.370 nan 0.000 0.526 246 Y N 0.021 120.343 120.300 0.036 0.000 2.496 246 Y HA 0.327 4.877 4.550 0.000 0.000 0.331 246 Y C 1.594 177.509 175.900 0.025 0.000 1.140 246 Y CA -0.726 57.391 58.100 0.028 0.000 1.166 246 Y CB 1.528 40.005 38.460 0.027 0.000 1.249 246 Y HN -0.429 nan 8.280 nan 0.000 0.479 247 K N 0.560 121.070 120.400 0.184 0.000 2.352 247 K HA 0.115 4.435 4.320 0.000 0.000 0.194 247 K C -0.298 176.363 176.600 0.103 0.000 1.038 247 K CA 0.369 56.721 56.287 0.109 0.000 1.023 247 K CB 0.333 32.876 32.500 0.071 0.000 0.840 247 K HN 0.546 nan 8.250 nan 0.000 0.519 248 K N 1.734 122.206 120.400 0.119 0.000 2.106 248 K HA 0.287 4.607 4.320 0.000 0.000 0.246 248 K C -2.574 174.054 176.600 0.047 0.000 0.987 248 K CA -2.065 54.258 56.287 0.060 0.000 0.904 248 K CB 0.367 32.885 32.500 0.031 0.000 1.071 248 K HN -0.178 nan 8.250 nan 0.000 0.453 249 P HA 0.033 nan 4.420 nan 0.000 0.274 249 P C 0.494 177.787 177.300 -0.012 0.000 1.231 249 P CA -0.318 62.794 63.100 0.020 0.000 0.790 249 P CB 0.617 32.326 31.700 0.015 0.000 0.951 250 I N 1.765 122.341 120.570 0.011 0.000 2.361 250 I HA -0.260 3.911 4.170 0.000 0.000 0.251 250 I C 2.300 178.411 176.117 -0.010 0.000 1.133 250 I CA 1.508 62.790 61.300 -0.029 0.000 1.413 250 I CB -0.669 37.368 38.000 0.062 0.000 1.073 250 I HN 0.328 nan 8.210 nan 0.000 0.424 251 Q N 0.178 119.994 119.800 0.027 0.000 2.170 251 Q HA -0.244 4.096 4.340 0.000 0.000 0.203 251 Q C 1.785 177.765 176.000 -0.034 0.000 0.976 251 Q CA 1.812 57.622 55.803 0.011 0.000 0.858 251 Q CB -0.872 27.854 28.738 -0.019 0.000 0.907 251 Q HN 0.608 nan 8.270 nan 0.000 0.433 252 E N 0.657 120.829 120.200 -0.046 0.000 2.072 252 E HA -0.086 4.264 4.350 0.000 0.000 0.191 252 E C 2.300 178.850 176.600 -0.083 0.000 0.985 252 E CA 1.167 57.533 56.400 -0.056 0.000 0.801 252 E CB 0.063 29.736 29.700 -0.044 0.000 0.750 252 E HN 0.155 nan 8.360 nan 0.000 0.452 253 V N 1.632 121.462 119.914 -0.140 0.000 2.282 253 V HA -0.280 3.840 4.120 0.000 0.000 0.249 253 V C 2.318 178.307 176.094 -0.176 0.000 1.057 253 V CA 1.639 63.795 62.300 -0.239 0.000 1.032 253 V CB -0.405 31.104 31.823 -0.524 0.000 0.645 253 V HN 0.267 nan 8.190 nan 0.000 0.447 254 L N -0.783 120.361 121.223 -0.131 0.000 2.156 254 L HA -0.106 4.234 4.340 0.000 0.000 0.208 254 L C 2.563 179.396 176.870 -0.061 0.000 1.095 254 L CA 1.485 56.272 54.840 -0.089 0.000 0.770 254 L CB -0.793 41.242 42.059 -0.039 0.000 0.914 254 L HN 0.347 nan 8.230 nan 0.000 0.439 255 T N -0.755 113.763 114.554 -0.059 0.000 2.737 255 T HA -0.196 4.154 4.350 0.000 0.000 0.265 255 T C 1.739 176.409 174.700 -0.051 0.000 1.038 255 T CA 1.322 63.387 62.100 -0.058 0.000 1.144 255 T CB -0.076 68.754 68.868 -0.062 0.000 0.866 255 T HN 0.322 nan 8.240 nan 0.000 0.434 256 E N 0.683 120.852 120.200 -0.052 0.000 2.038 256 E HA -0.095 4.255 4.350 0.000 0.000 0.195 256 E C 2.213 178.793 176.600 -0.034 0.000 1.000 256 E CA 1.247 57.624 56.400 -0.039 0.000 0.803 256 E CB -0.210 29.468 29.700 -0.038 0.000 0.750 256 E HN 0.445 nan 8.360 nan 0.000 0.448 257 M N 0.112 119.685 119.600 -0.045 0.000 2.202 257 M HA -0.134 4.346 4.480 0.000 0.000 0.262 257 M C 1.997 178.283 176.300 -0.024 0.000 1.063 257 M CA 1.449 56.729 55.300 -0.034 0.000 1.097 257 M CB 0.001 32.572 32.600 -0.049 0.000 1.382 257 M HN 0.071 nan 8.290 nan 0.000 0.413 258 S N -1.619 114.064 115.700 -0.027 0.000 2.557 258 S HA 0.181 4.651 4.470 0.000 0.000 0.223 258 S C 0.229 174.821 174.600 -0.015 0.000 0.969 258 S CA -0.393 57.797 58.200 -0.016 0.000 0.927 258 S CB -0.136 63.054 63.200 -0.017 0.000 0.806 258 S HN 0.509 nan 8.310 nan 0.000 0.489 259 N N 1.066 119.754 118.700 -0.020 0.000 2.780 259 N HA -0.103 4.637 4.740 0.000 0.000 0.247 259 N C 0.619 176.114 175.510 -0.025 0.000 1.076 259 N CA 1.114 54.154 53.050 -0.016 0.000 0.688 259 N CB -1.533 36.952 38.487 -0.003 0.000 0.957 259 N HN 0.986 nan 8.380 nan 0.000 0.551 260 G N -2.469 106.305 108.800 -0.043 0.000 2.227 260 G HA2 0.430 4.390 3.960 0.000 0.000 0.168 260 G HA3 0.430 4.390 3.960 0.000 0.000 0.168 260 G C 0.437 175.276 174.900 -0.102 0.000 1.006 260 G CA 0.431 45.492 45.100 -0.066 0.000 0.684 260 G HN 1.555 nan 8.290 nan 0.000 0.489 261 G N -1.534 107.213 108.800 -0.088 0.000 2.627 261 G HA2 0.489 4.449 3.960 0.000 0.000 0.680 261 G HA3 0.489 4.449 3.960 0.000 0.000 0.680 261 G C 0.010 174.855 174.900 -0.091 0.000 1.341 261 G CA 0.081 45.115 45.100 -0.109 0.000 0.835 261 G HN 1.826 nan 8.290 nan 0.000 0.643 262 V N -0.455 119.419 119.914 -0.066 0.000 3.319 262 V HA 0.467 4.587 4.120 0.000 0.000 0.303 262 V C 1.151 177.192 176.094 -0.088 0.000 1.094 262 V CA 0.744 63.024 62.300 -0.033 0.000 1.106 262 V CB 1.133 32.967 31.823 0.020 0.000 1.099 262 V HN 0.721 nan 8.190 nan 0.000 0.476 263 D N 0.154 120.513 120.400 -0.069 0.000 2.162 263 D HA 0.097 4.737 4.640 0.000 0.000 0.203 263 D C -0.024 175.875 176.300 -0.667 0.000 0.967 263 D CA 1.720 55.551 54.000 -0.282 0.000 0.840 263 D CB 0.155 40.824 40.800 -0.219 0.000 0.972 263 D HN 0.545 nan 8.370 nan 0.000 0.482 264 F N 0.266 120.221 119.950 0.009 0.000 2.547 264 F HA 0.258 4.785 4.527 -0.000 0.000 0.316 264 F C 0.212 175.930 175.800 -0.136 0.000 1.121 264 F CA -0.932 57.008 58.000 -0.100 0.000 0.911 264 F CB 2.094 41.078 39.000 -0.027 0.000 1.179 264 F HN -0.301 nan 8.300 nan 0.000 0.443 265 S N 1.340 116.938 115.700 -0.170 0.000 2.634 265 S HA 0.882 5.352 4.470 0.000 0.000 0.296 265 S C -1.419 172.946 174.600 -0.391 0.000 1.104 265 S CA -0.784 57.382 58.200 -0.056 0.000 0.920 265 S CB 2.130 65.381 63.200 0.086 0.000 1.111 265 S HN 0.341 nan 8.310 nan 0.000 0.493 266 F N 0.263 120.349 119.950 0.226 0.000 2.573 266 F HA 0.467 4.994 4.527 0.000 0.000 0.316 266 F C -0.066 175.857 175.800 0.204 0.000 1.148 266 F CA -0.519 57.587 58.000 0.176 0.000 0.940 266 F CB 2.033 41.116 39.000 0.138 0.000 1.214 266 F HN 0.624 nan 8.300 nan 0.000 0.448 267 E N 3.086 123.438 120.200 0.254 0.000 2.134 267 E HA 0.487 4.837 4.350 0.000 0.000 0.278 267 E C -0.976 175.755 176.600 0.217 0.000 0.959 267 E CA -0.190 56.323 56.400 0.189 0.000 0.783 267 E CB 1.751 31.492 29.700 0.068 0.000 1.095 267 E HN 0.503 nan 8.360 nan 0.000 0.399 268 V N 6.750 126.804 119.914 0.234 0.000 2.724 268 V HA 0.229 4.349 4.120 0.000 0.000 0.341 268 V C 0.631 176.828 176.094 0.172 0.000 1.254 268 V CA -0.071 62.342 62.300 0.189 0.000 1.261 268 V CB -0.307 31.621 31.823 0.175 0.000 1.445 268 V HN 0.635 nan 8.190 nan 0.000 0.652 269 I N 0.321 120.991 120.570 0.167 0.000 3.746 269 I HA 0.564 4.734 4.170 0.000 0.000 0.262 269 I C 1.573 177.786 176.117 0.160 0.000 1.153 269 I CA 0.740 62.137 61.300 0.161 0.000 1.395 269 I CB 0.786 38.885 38.000 0.165 0.000 1.589 269 I HN 0.435 nan 8.210 nan 0.000 0.441 270 G N 2.336 111.210 108.800 0.124 0.000 2.245 270 G HA2 -0.123 3.837 3.960 0.000 0.000 0.130 270 G HA3 -0.123 3.837 3.960 0.000 0.000 0.130 270 G C -0.189 174.739 174.900 0.047 0.000 1.040 270 G CA -0.647 44.505 45.100 0.087 0.000 0.713 270 G HN 0.187 nan 8.290 nan 0.000 0.488 271 R N -0.518 120.013 120.500 0.051 0.000 2.599 271 R HA 0.622 4.962 4.340 0.000 0.000 0.295 271 R C 1.622 177.937 176.300 0.025 0.000 0.963 271 R CA -0.953 55.169 56.100 0.037 0.000 0.883 271 R CB 1.218 31.551 30.300 0.055 0.000 1.171 271 R HN 0.098 nan 8.270 nan 0.000 0.450 272 L N 1.763 122.996 121.223 0.017 0.000 2.046 272 L HA -0.241 4.099 4.340 0.000 0.000 0.208 272 L C 1.908 178.795 176.870 0.028 0.000 1.077 272 L CA 1.434 56.287 54.840 0.022 0.000 0.747 272 L CB -0.390 41.678 42.059 0.015 0.000 0.896 272 L HN 0.760 nan 8.230 nan 0.000 0.432 273 D N -0.623 119.789 120.400 0.019 0.000 2.123 273 D HA -0.174 4.466 4.640 0.000 0.000 0.200 273 D C 1.870 178.157 176.300 -0.022 0.000 0.976 273 D CA 1.940 55.945 54.000 0.008 0.000 0.831 273 D CB -0.731 40.079 40.800 0.017 0.000 0.974 273 D HN 0.360 nan 8.370 nan 0.000 0.469 274 T N -1.524 113.013 114.554 -0.028 0.000 3.023 274 T HA 0.044 4.394 4.350 0.000 0.000 0.266 274 T C 2.227 176.807 174.700 -0.200 0.000 1.093 274 T CA 0.508 62.532 62.100 -0.127 0.000 1.129 274 T CB -0.360 68.492 68.868 -0.026 0.000 0.899 274 T HN 0.072 nan 8.240 nan 0.000 0.491 275 M N 0.992 120.562 119.600 -0.050 0.000 2.117 275 M HA -0.029 4.451 4.480 0.000 0.000 0.262 275 M C 2.357 178.686 176.300 0.048 0.000 1.065 275 M CA 1.241 56.566 55.300 0.042 0.000 1.114 275 M CB -0.527 32.162 32.600 0.149 0.000 1.361 275 M HN 0.142 nan 8.290 nan 0.000 0.408 276 V N -0.418 119.499 119.914 0.006 0.000 2.453 276 V HA -0.173 3.947 4.120 0.000 0.000 0.247 276 V C 2.275 178.250 176.094 -0.199 0.000 1.048 276 V CA 1.932 64.174 62.300 -0.097 0.000 1.049 276 V CB -1.017 30.777 31.823 -0.049 0.000 0.672 276 V HN 0.476 nan 8.190 nan 0.000 0.457 277 T N 0.855 115.289 114.554 -0.200 0.000 2.684 277 T HA -0.186 4.164 4.350 0.000 0.000 0.267 277 T C 2.120 176.593 174.700 -0.377 0.000 1.036 277 T CA 1.790 63.747 62.100 -0.238 0.000 1.148 277 T CB -0.446 68.295 68.868 -0.212 0.000 0.863 277 T HN 0.563 nan 8.240 nan 0.000 0.436 278 A N 1.194 123.644 122.820 -0.617 0.000 1.902 278 A HA -0.029 4.291 4.320 0.000 0.000 0.217 278 A C 2.252 179.649 177.584 -0.310 0.000 1.181 278 A CA 1.360 53.035 52.037 -0.605 0.000 0.623 278 A CB -0.814 17.821 19.000 -0.608 0.000 0.818 278 A HN 0.410 nan 8.150 nan 0.000 0.443 279 L N 0.150 121.157 121.223 -0.361 0.000 2.017 279 L HA -0.114 4.226 4.340 0.000 0.000 0.208 279 L C 2.480 179.123 176.870 -0.378 0.000 1.073 279 L CA 2.654 57.189 54.840 -0.507 0.000 0.745 279 L CB -0.679 40.771 42.059 -1.016 0.000 0.894 279 L HN 0.294 nan 8.230 nan 0.000 0.432 280 S N -0.947 114.566 115.700 -0.313 0.000 2.399 280 S HA -0.213 4.257 4.470 0.000 0.000 0.231 280 S C 1.983 176.483 174.600 -0.168 0.000 1.022 280 S CA 1.307 59.370 58.200 -0.228 0.000 0.983 280 S CB -1.008 62.087 63.200 -0.175 0.000 0.803 280 S HN 0.819 nan 8.310 nan 0.000 0.480 281 C N 0.964 120.191 119.300 -0.121 0.000 2.626 281 C HA 0.410 4.870 4.460 0.000 0.000 0.266 281 C C 1.081 176.018 174.990 -0.088 0.000 1.317 281 C CA -1.762 57.220 59.018 -0.060 0.000 1.716 281 C CB -2.264 25.511 27.740 0.058 0.000 1.819 281 C HN 0.427 nan 8.230 nan 0.000 0.578 282 C N 1.740 120.952 119.300 -0.147 0.000 2.398 282 C HA 0.401 4.861 4.460 0.000 0.000 0.364 282 C C 0.534 175.379 174.990 -0.242 0.000 1.219 282 C CA -0.292 58.616 59.018 -0.183 0.000 2.312 282 C CB 0.391 28.007 27.740 -0.206 0.000 2.428 282 C HN 0.592 nan 8.230 nan 0.000 0.564 283 Q N 1.868 121.480 119.800 -0.314 0.000 2.286 283 Q HA -0.025 4.315 4.340 0.000 0.000 0.290 283 Q C 1.281 177.016 176.000 -0.442 0.000 1.049 283 Q CA 0.646 56.188 55.803 -0.435 0.000 0.923 283 Q CB 0.586 28.899 28.738 -0.708 0.000 1.183 283 Q HN 0.959 nan 8.270 nan 0.000 0.383 284 E N 2.895 122.889 120.200 -0.344 0.000 2.268 284 E HA -0.135 4.215 4.350 0.000 0.000 0.195 284 E C 0.932 177.382 176.600 -0.249 0.000 0.995 284 E CA 1.137 57.381 56.400 -0.260 0.000 0.836 284 E CB 0.045 29.632 29.700 -0.188 0.000 0.763 284 E HN 0.558 nan 8.360 nan 0.000 0.491 285 A N 0.541 123.166 122.820 -0.326 0.000 2.063 285 A HA 0.066 4.386 4.320 0.000 0.000 0.211 285 A C 1.048 178.576 177.584 -0.094 0.000 1.177 285 A CA 0.563 52.490 52.037 -0.184 0.000 0.759 285 A CB -0.186 18.776 19.000 -0.064 0.000 0.857 285 A HN 0.535 nan 8.150 nan 0.000 0.468 286 Y N -3.334 116.899 120.300 -0.110 0.000 2.791 286 Y HA 0.517 5.067 4.550 0.000 0.000 0.263 286 Y C 0.638 176.421 175.900 -0.195 0.000 1.089 286 Y CA -1.210 56.815 58.100 -0.126 0.000 1.253 286 Y CB -0.815 37.578 38.460 -0.111 0.000 1.360 286 Y HN 0.082 nan 8.280 nan 0.000 0.569 287 G N 1.309 109.928 108.800 -0.302 0.000 2.544 287 G HA2 0.442 4.402 3.960 0.000 0.000 0.242 287 G HA3 0.442 4.402 3.960 0.000 0.000 0.242 287 G C -0.969 173.793 174.900 -0.229 0.000 1.247 287 G CA -0.133 44.785 45.100 -0.302 0.000 0.840 287 G HN 0.117 nan 8.290 nan 0.000 0.578 288 V N 0.733 120.487 119.914 -0.266 0.000 2.487 288 V HA 0.562 4.682 4.120 0.000 0.000 0.298 288 V C 0.064 176.079 176.094 -0.131 0.000 1.028 288 V CA -0.672 61.556 62.300 -0.120 0.000 0.860 288 V CB 1.740 33.567 31.823 0.007 0.000 0.991 288 V HN 0.794 nan 8.190 nan 0.000 0.427 289 S N 3.661 119.311 115.700 -0.084 0.000 2.482 289 S HA 0.794 5.264 4.470 0.000 0.000 0.303 289 S C -0.974 173.649 174.600 0.038 0.000 1.091 289 S CA -0.446 57.699 58.200 -0.091 0.000 1.057 289 S CB 1.627 64.755 63.200 -0.120 0.000 1.031 289 S HN 0.473 nan 8.310 nan 0.000 0.485 290 V N 6.244 126.094 119.914 -0.107 0.000 2.444 290 V HA 0.459 4.579 4.120 0.000 0.000 0.294 290 V C -0.244 175.899 176.094 0.080 0.000 1.022 290 V CA -0.670 61.623 62.300 -0.011 0.000 0.850 290 V CB 1.504 33.299 31.823 -0.047 0.000 0.992 290 V HN 0.828 nan 8.190 nan 0.000 0.426 291 I N 5.040 125.647 120.570 0.061 0.000 2.416 291 I HA 0.204 4.374 4.170 0.000 0.000 0.288 291 I C 0.717 176.865 176.117 0.051 0.000 1.051 291 I CA 0.210 61.536 61.300 0.042 0.000 1.375 291 I CB 1.420 39.368 38.000 -0.087 0.000 1.407 291 I HN 0.402 nan 8.210 nan 0.000 0.516 292 V N 5.104 125.077 119.914 0.099 0.000 3.250 292 V HA 0.152 4.273 4.120 0.000 0.000 0.240 292 V C 1.262 177.412 176.094 0.092 0.000 1.275 292 V CA 0.245 62.606 62.300 0.101 0.000 1.206 292 V CB 0.397 32.308 31.823 0.146 0.000 0.976 292 V HN 0.875 nan 8.190 nan 0.000 0.467 293 G N 0.903 109.765 108.800 0.103 0.000 2.484 293 G HA2 0.315 4.275 3.960 0.000 0.000 0.235 293 G HA3 0.315 4.275 3.960 0.000 0.000 0.235 293 G C -0.362 174.583 174.900 0.074 0.000 1.282 293 G CA 0.095 45.261 45.100 0.109 0.000 0.857 293 G HN 0.124 nan 8.290 nan 0.000 0.571 294 V N 5.392 125.371 119.914 0.108 0.000 2.385 294 V HA 0.233 4.353 4.120 0.000 0.000 0.269 294 V C -1.346 174.715 176.094 -0.054 0.000 1.043 294 V CA -1.182 61.144 62.300 0.044 0.000 0.906 294 V CB 1.189 33.085 31.823 0.121 0.000 0.995 294 V HN 0.694 nan 8.190 nan 0.000 0.467 295 P HA 0.305 nan 4.420 nan 0.000 0.274 295 P C -2.764 174.460 177.300 -0.127 0.000 1.237 295 P CA -1.914 61.136 63.100 -0.083 0.000 0.793 295 P CB 0.009 31.670 31.700 -0.064 0.000 0.977 296 P HA 0.031 nan 4.420 nan 0.000 0.264 296 P C -0.186 177.073 177.300 -0.068 0.000 1.193 296 P CA 0.320 63.357 63.100 -0.105 0.000 0.763 296 P CB -0.171 31.487 31.700 -0.069 0.000 0.810 297 D N 2.536 122.902 120.400 -0.058 0.000 2.658 297 D HA -0.058 4.582 4.640 0.000 0.000 0.230 297 D C 0.056 176.341 176.300 -0.026 0.000 1.118 297 D CA 1.274 55.254 54.000 -0.033 0.000 0.848 297 D CB -0.123 40.666 40.800 -0.019 0.000 1.160 297 D HN 0.324 nan 8.370 nan 0.000 0.497 298 S N 0.780 116.466 115.700 -0.023 0.000 3.635 298 S HA -0.242 4.228 4.470 0.000 0.000 0.328 298 S C -0.301 174.287 174.600 -0.019 0.000 1.135 298 S CA 0.505 58.694 58.200 -0.018 0.000 0.942 298 S CB -1.230 61.963 63.200 -0.012 0.000 0.930 298 S HN 0.692 nan 8.310 nan 0.000 0.512 299 Q N 0.360 120.145 119.800 -0.025 0.000 2.337 299 Q HA 0.435 4.775 4.340 0.000 0.000 0.266 299 Q C -0.234 175.752 176.000 -0.023 0.000 1.023 299 Q CA -0.485 55.306 55.803 -0.021 0.000 0.829 299 Q CB 1.309 30.034 28.738 -0.022 0.000 1.306 299 Q HN 0.452 nan 8.270 nan 0.000 0.449 300 N N 1.722 120.413 118.700 -0.016 0.000 2.443 300 N HA 0.392 5.132 4.740 0.000 0.000 0.295 300 N C -0.791 174.718 175.510 -0.002 0.000 1.076 300 N CA -0.532 52.509 53.050 -0.014 0.000 0.919 300 N CB 1.043 39.525 38.487 -0.008 0.000 1.176 300 N HN 0.288 nan 8.380 nan 0.000 0.487 301 L N -0.807 120.420 121.223 0.007 0.000 2.400 301 L HA 0.691 5.031 4.340 0.000 0.000 0.264 301 L C 0.114 177.012 176.870 0.045 0.000 1.061 301 L CA -0.440 54.421 54.840 0.035 0.000 0.799 301 L CB 1.018 43.120 42.059 0.072 0.000 1.240 301 L HN 0.238 nan 8.230 nan 0.000 0.461 302 S N 0.929 116.658 115.700 0.049 0.000 2.519 302 S HA 0.895 5.365 4.470 0.000 0.000 0.309 302 S C -0.637 173.991 174.600 0.046 0.000 1.100 302 S CA -0.608 57.616 58.200 0.040 0.000 1.059 302 S CB 1.010 64.223 63.200 0.021 0.000 1.008 302 S HN 0.727 nan 8.310 nan 0.000 0.478 303 M N 2.521 122.149 119.600 0.047 0.000 2.644 303 M HA 0.539 5.019 4.480 0.000 0.000 0.273 303 M C -0.925 175.375 176.300 0.000 0.000 1.253 303 M CA -0.723 54.589 55.300 0.019 0.000 0.852 303 M CB 1.064 33.691 32.600 0.044 0.000 1.708 303 M HN 0.380 nan 8.290 nan 0.000 0.471 304 N N 1.796 120.474 118.700 -0.036 0.000 2.422 304 N HA 0.436 5.177 4.740 0.000 0.000 0.264 304 N C -1.827 173.658 175.510 -0.041 0.000 1.063 304 N CA -1.750 51.278 53.050 -0.036 0.000 0.959 304 N CB 1.246 39.702 38.487 -0.051 0.000 1.087 304 N HN 0.541 nan 8.380 nan 0.000 0.483 305 P HA -0.129 nan 4.420 nan 0.000 0.230 305 P C 1.044 178.321 177.300 -0.038 0.000 1.158 305 P CA 0.623 63.714 63.100 -0.016 0.000 0.769 305 P CB 0.178 31.881 31.700 0.005 0.000 0.807 306 M N -0.295 119.276 119.600 -0.048 0.000 2.374 306 M HA -0.036 4.444 4.480 0.000 0.000 0.264 306 M C 1.892 178.142 176.300 -0.084 0.000 1.067 306 M CA 1.323 56.589 55.300 -0.056 0.000 1.103 306 M CB -1.143 31.426 32.600 -0.051 0.000 1.402 306 M HN -0.189 nan 8.290 nan 0.000 0.444 307 L N -1.264 119.892 121.223 -0.113 0.000 2.127 307 L HA -0.231 4.109 4.340 0.000 0.000 0.211 307 L C 1.987 178.756 176.870 -0.168 0.000 1.089 307 L CA 1.046 55.787 54.840 -0.166 0.000 0.757 307 L CB -0.664 41.253 42.059 -0.237 0.000 0.899 307 L HN 0.351 nan 8.230 nan 0.000 0.434 308 L N -1.524 119.626 121.223 -0.122 0.000 2.298 308 L HA -0.060 4.280 4.340 0.000 0.000 0.209 308 L C 2.364 179.199 176.870 -0.058 0.000 1.084 308 L CA 0.214 55.002 54.840 -0.086 0.000 0.816 308 L CB -0.139 41.902 42.059 -0.030 0.000 0.967 308 L HN 0.205 nan 8.230 nan 0.000 0.460 309 L N 0.223 121.416 121.223 -0.050 0.000 2.079 309 L HA -0.213 4.127 4.340 0.000 0.000 0.210 309 L C 2.709 179.554 176.870 -0.043 0.000 1.081 309 L CA 1.906 56.724 54.840 -0.036 0.000 0.752 309 L CB -0.242 41.798 42.059 -0.031 0.000 0.896 309 L HN 0.430 nan 8.230 nan 0.000 0.433 310 S N -1.385 114.278 115.700 -0.061 0.000 2.500 310 S HA -0.017 4.453 4.470 0.000 0.000 0.239 310 S C 1.408 175.971 174.600 -0.062 0.000 0.989 310 S CA 0.831 58.993 58.200 -0.064 0.000 0.951 310 S CB 0.288 63.437 63.200 -0.085 0.000 0.759 310 S HN 0.615 nan 8.310 nan 0.000 0.523 311 G N 0.498 109.260 108.800 -0.063 0.000 2.672 311 G HA2 -0.109 3.851 3.960 0.000 0.000 0.197 311 G HA3 -0.109 3.851 3.960 0.000 0.000 0.197 311 G C 0.084 174.943 174.900 -0.068 0.000 0.995 311 G CA -0.681 44.390 45.100 -0.049 0.000 0.754 311 G HN 0.435 nan 8.290 nan 0.000 0.505 312 R N 0.940 121.374 120.500 -0.111 0.000 2.756 312 R HA 0.444 4.784 4.340 0.000 0.000 0.264 312 R C -0.346 175.911 176.300 -0.071 0.000 1.026 312 R CA 0.906 56.926 56.100 -0.132 0.000 1.121 312 R CB 0.283 30.462 30.300 -0.202 0.000 0.999 312 R HN 0.148 nan 8.270 nan 0.000 0.449 313 T N 1.855 116.379 114.554 -0.049 0.000 2.797 313 T HA 0.251 4.601 4.350 0.000 0.000 0.279 313 T C -1.228 173.531 174.700 0.098 0.000 0.991 313 T CA -0.481 61.638 62.100 0.031 0.000 0.979 313 T CB 0.950 69.840 68.868 0.037 0.000 0.943 313 T HN 0.390 nan 8.240 nan 0.000 0.444 314 W N 4.157 125.420 121.300 -0.062 0.000 2.600 314 W HA 0.591 5.251 4.660 0.000 0.000 0.325 314 W C -0.726 175.759 176.519 -0.058 0.000 1.034 314 W CA -1.599 55.704 57.345 -0.070 0.000 1.226 314 W CB 0.954 30.374 29.460 -0.067 0.000 1.379 314 W HN 0.612 nan 8.180 nan 0.000 0.466 315 K N 2.998 123.472 120.400 0.123 0.000 2.509 315 K HA 0.893 5.213 4.320 0.000 0.000 0.266 315 K C -0.168 176.369 176.600 -0.105 0.000 0.987 315 K CA -1.134 55.135 56.287 -0.030 0.000 0.868 315 K CB 2.274 34.775 32.500 0.002 0.000 1.421 315 K HN 0.477 nan 8.250 nan 0.000 0.444 316 G N -0.332 108.387 108.800 -0.134 0.000 2.730 316 G HA2 0.853 4.813 3.960 0.000 0.000 0.289 316 G HA3 0.853 4.813 3.960 0.000 0.000 0.289 316 G C -1.660 173.182 174.900 -0.097 0.000 1.341 316 G CA -0.823 44.204 45.100 -0.122 0.000 0.932 316 G HN 0.661 nan 8.290 nan 0.000 0.481 317 A N -0.485 122.287 122.820 -0.080 0.000 2.608 317 A HA 0.655 4.975 4.320 0.000 0.000 0.292 317 A C -1.493 176.058 177.584 -0.056 0.000 1.066 317 A CA -0.537 51.448 52.037 -0.086 0.000 0.676 317 A CB 1.299 20.264 19.000 -0.060 0.000 1.277 317 A HN 0.605 nan 8.150 nan 0.000 0.413 318 I N 1.385 121.917 120.570 -0.064 0.000 2.353 318 I HA 0.387 4.557 4.170 0.000 0.000 0.293 318 I C 0.456 176.714 176.117 0.235 0.000 0.992 318 I CA -0.033 61.306 61.300 0.065 0.000 1.268 318 I CB 0.657 38.627 38.000 -0.050 0.000 1.387 318 I HN 0.902 nan 8.210 nan 0.000 0.478 319 F N 5.968 126.010 119.950 0.152 0.000 3.074 319 F HA -0.242 4.285 4.527 -0.000 0.000 0.287 319 F C 1.273 177.150 175.800 0.129 0.000 0.932 319 F CA 0.851 58.943 58.000 0.152 0.000 0.995 319 F CB -1.217 37.759 39.000 -0.040 0.000 0.966 319 F HN 0.888 nan 8.300 nan 0.000 0.721 320 G N 0.244 109.010 108.800 -0.058 0.000 2.233 320 G HA2 0.080 4.040 3.960 0.000 0.000 0.270 320 G HA3 0.080 4.040 3.960 0.000 0.000 0.270 320 G C 2.236 176.878 174.900 -0.430 0.000 1.011 320 G CA 1.241 46.183 45.100 -0.264 0.000 0.762 320 G HN 2.391 nan 8.290 nan 0.000 0.511 321 G N -2.229 106.450 108.800 -0.201 0.000 2.184 321 G HA2 -0.240 3.721 3.960 0.000 0.000 0.264 321 G HA3 -0.240 3.721 3.960 0.000 0.000 0.264 321 G C 0.380 175.185 174.900 -0.159 0.000 0.975 321 G CA 0.572 45.560 45.100 -0.186 0.000 0.642 321 G HN 1.166 nan 8.290 nan 0.000 0.536 322 F N 1.552 121.486 119.950 -0.026 0.000 2.443 322 F HA 0.445 4.972 4.527 0.000 0.000 0.353 322 F C 1.256 177.141 175.800 0.142 0.000 1.101 322 F CA -0.370 57.638 58.000 0.014 0.000 1.226 322 F CB 0.812 39.744 39.000 -0.113 0.000 1.140 322 F HN -0.100 nan 8.300 nan 0.000 0.557 323 K N 1.918 122.506 120.400 0.313 0.000 2.402 323 K HA 0.060 4.380 4.320 0.000 0.000 0.285 323 K C 1.083 177.829 176.600 0.245 0.000 1.054 323 K CA 0.126 56.546 56.287 0.222 0.000 1.001 323 K CB 0.623 33.216 32.500 0.156 0.000 0.946 323 K HN 0.794 nan 8.250 nan 0.000 0.473 324 S N 3.176 119.002 115.700 0.211 0.000 2.371 324 S HA -0.157 4.313 4.470 0.000 0.000 0.224 324 S C 1.858 176.522 174.600 0.106 0.000 1.029 324 S CA 0.694 59.022 58.200 0.213 0.000 0.978 324 S CB 0.004 63.161 63.200 -0.072 0.000 0.833 324 S HN 0.605 nan 8.310 nan 0.000 0.466 325 K N 1.089 121.518 120.400 0.048 0.000 2.103 325 K HA -0.054 4.266 4.320 0.000 0.000 0.204 325 K C 1.279 177.904 176.600 0.043 0.000 1.052 325 K CA 1.387 57.691 56.287 0.028 0.000 0.945 325 K CB -0.131 32.374 32.500 0.009 0.000 0.722 325 K HN 0.256 nan 8.250 nan 0.000 0.443 326 D N -0.173 120.262 120.400 0.059 0.000 2.117 326 D HA -0.090 4.550 4.640 0.000 0.000 0.198 326 D C 1.769 178.101 176.300 0.053 0.000 0.982 326 D CA 1.170 55.205 54.000 0.059 0.000 0.828 326 D CB -0.048 40.797 40.800 0.074 0.000 0.967 326 D HN 0.087 nan 8.370 nan 0.000 0.464 327 S N -0.253 115.482 115.700 0.059 0.000 2.406 327 S HA -0.009 4.461 4.470 0.000 0.000 0.224 327 S C 2.279 176.830 174.600 -0.082 0.000 1.030 327 S CA 0.017 58.198 58.200 -0.033 0.000 0.958 327 S CB 0.096 63.235 63.200 -0.102 0.000 0.811 327 S HN 0.042 nan 8.310 nan 0.000 0.489 328 V N 3.108 123.027 119.914 0.009 0.000 2.295 328 V HA -0.091 4.029 4.120 0.000 0.000 0.246 328 V C -0.831 175.275 176.094 0.021 0.000 1.049 328 V CA 1.746 64.063 62.300 0.029 0.000 1.024 328 V CB -1.501 30.381 31.823 0.098 0.000 0.648 328 V HN 0.310 nan 8.190 nan 0.000 0.447 329 P HA -0.192 nan 4.420 nan 0.000 0.215 329 P C 1.676 178.993 177.300 0.028 0.000 1.157 329 P CA 1.539 64.654 63.100 0.026 0.000 0.868 329 P CB 0.002 31.716 31.700 0.023 0.000 0.788 330 K N -0.512 119.901 120.400 0.022 0.000 2.097 330 K HA -0.072 4.248 4.320 0.000 0.000 0.206 330 K C 1.974 178.603 176.600 0.048 0.000 1.049 330 K CA 1.066 57.370 56.287 0.030 0.000 0.933 330 K CB -0.660 31.855 32.500 0.024 0.000 0.717 330 K HN 0.026 nan 8.250 nan 0.000 0.442 331 L N -0.276 120.967 121.223 0.033 0.000 2.156 331 L HA -0.118 4.222 4.340 0.000 0.000 0.208 331 L C 2.112 179.117 176.870 0.225 0.000 1.095 331 L CA 0.421 55.344 54.840 0.138 0.000 0.770 331 L CB -0.162 41.907 42.059 0.016 0.000 0.914 331 L HN 0.001 nan 8.230 nan 0.000 0.439 332 V N 0.059 120.047 119.914 0.123 0.000 2.307 332 V HA -0.277 3.843 4.120 0.000 0.000 0.245 332 V C 2.765 178.920 176.094 0.102 0.000 1.045 332 V CA 1.789 64.157 62.300 0.113 0.000 1.024 332 V CB -0.794 31.067 31.823 0.062 0.000 0.651 332 V HN 0.473 nan 8.190 nan 0.000 0.449 333 A N -0.124 122.728 122.820 0.054 0.000 1.908 333 A HA -0.284 4.037 4.320 0.000 0.000 0.218 333 A C 1.975 179.539 177.584 -0.033 0.000 1.181 333 A CA 2.203 54.247 52.037 0.013 0.000 0.627 333 A CB -0.642 18.367 19.000 0.015 0.000 0.818 333 A HN 0.549 nan 8.150 nan 0.000 0.445 334 D N -1.369 119.021 120.400 -0.016 0.000 2.178 334 D HA -0.094 4.546 4.640 0.000 0.000 0.202 334 D C 1.558 177.616 176.300 -0.403 0.000 0.974 334 D CA 1.080 55.019 54.000 -0.102 0.000 0.841 334 D CB -0.386 40.464 40.800 0.084 0.000 0.953 334 D HN 0.513 nan 8.370 nan 0.000 0.478 335 F N 1.186 120.726 119.950 -0.683 0.000 2.186 335 F HA -0.146 4.381 4.527 0.000 0.000 0.299 335 F C 2.069 177.581 175.800 -0.479 0.000 1.090 335 F CA 1.105 58.536 58.000 -0.949 0.000 1.307 335 F CB -0.144 38.476 39.000 -0.634 0.000 1.019 335 F HN -0.192 nan 8.300 nan 0.000 0.489 336 M N 0.454 119.826 119.600 -0.380 0.000 2.213 336 M HA -0.048 4.432 4.480 0.000 0.000 0.263 336 M C 2.069 178.166 176.300 -0.337 0.000 1.062 336 M CA 1.421 56.509 55.300 -0.354 0.000 1.105 336 M CB -1.726 30.800 32.600 -0.124 0.000 1.385 336 M HN 0.325 nan 8.290 nan 0.000 0.417 337 A N 0.087 122.737 122.820 -0.283 0.000 2.359 337 A HA 0.088 4.408 4.320 0.000 0.000 0.240 337 A C 0.797 178.226 177.584 -0.260 0.000 1.306 337 A CA -0.051 51.855 52.037 -0.218 0.000 0.898 337 A CB -0.640 18.275 19.000 -0.142 0.000 0.956 337 A HN 0.543 nan 8.150 nan 0.000 0.497 338 K N -1.323 118.841 120.400 -0.394 0.000 2.975 338 K HA -0.247 4.073 4.320 0.000 0.000 0.257 338 K C 0.705 177.133 176.600 -0.288 0.000 1.005 338 K CA 1.089 57.142 56.287 -0.389 0.000 0.738 338 K CB -0.861 31.477 32.500 -0.270 0.000 1.236 338 K HN 0.369 nan 8.250 nan 0.000 0.483 339 K N 0.097 120.305 120.400 -0.320 0.000 2.288 339 K HA -0.004 4.316 4.320 0.000 0.000 0.201 339 K C 0.394 176.990 176.600 -0.007 0.000 1.048 339 K CA 1.190 57.398 56.287 -0.132 0.000 0.956 339 K CB 0.132 32.597 32.500 -0.058 0.000 0.746 339 K HN 0.414 nan 8.250 nan 0.000 0.461 340 F N -3.421 116.498 119.950 -0.052 0.000 2.654 340 F HA 0.694 5.222 4.527 0.001 0.000 0.308 340 F C -1.143 174.623 175.800 -0.056 0.000 1.108 340 F CA -2.226 55.746 58.000 -0.046 0.000 0.957 340 F CB 0.747 39.674 39.000 -0.123 0.000 1.309 340 F HN -0.273 nan 8.300 nan 0.000 0.446 341 A N 1.986 124.917 122.820 0.185 0.000 2.312 341 A HA 0.816 5.136 4.320 0.000 0.000 0.328 341 A C -0.340 177.346 177.584 0.171 0.000 1.158 341 A CA -0.670 51.462 52.037 0.157 0.000 0.821 341 A CB 1.121 20.177 19.000 0.094 0.000 1.170 341 A HN 1.017 nan 8.150 nan 0.000 0.490 342 L N 0.001 121.323 121.223 0.164 0.000 2.717 342 L HA 0.109 4.449 4.340 0.000 0.000 0.239 342 L C 1.062 177.966 176.870 0.057 0.000 1.086 342 L CA 0.081 54.939 54.840 0.030 0.000 0.897 342 L CB 0.008 41.984 42.059 -0.139 0.000 1.214 342 L HN 0.689 nan 8.230 nan 0.000 0.508 343 D N 1.351 121.804 120.400 0.089 0.000 2.149 343 D HA -0.145 4.495 4.640 0.000 0.000 0.198 343 D C -0.643 175.686 176.300 0.049 0.000 0.990 343 D CA 1.396 55.432 54.000 0.060 0.000 0.839 343 D CB -1.038 39.796 40.800 0.057 0.000 0.948 343 D HN 0.281 nan 8.370 nan 0.000 0.460 344 P HA -0.077 nan 4.420 nan 0.000 0.221 344 P C 1.608 178.942 177.300 0.056 0.000 1.145 344 P CA 0.695 63.828 63.100 0.055 0.000 0.795 344 P CB -0.075 31.666 31.700 0.069 0.000 0.775 345 L N -1.742 119.520 121.223 0.065 0.000 2.313 345 L HA 0.039 4.379 4.340 0.000 0.000 0.214 345 L C 1.132 178.032 176.870 0.050 0.000 1.119 345 L CA 0.301 55.181 54.840 0.067 0.000 0.809 345 L CB -0.421 41.690 42.059 0.086 0.000 0.933 345 L HN -0.088 nan 8.230 nan 0.000 0.449 346 I N 0.837 121.428 120.570 0.035 0.000 2.281 346 I HA -0.006 4.164 4.170 0.000 0.000 0.293 346 I C 1.410 177.534 176.117 0.012 0.000 1.085 346 I CA -0.078 61.238 61.300 0.026 0.000 1.257 346 I CB 1.084 39.093 38.000 0.015 0.000 1.430 346 I HN 0.124 nan 8.210 nan 0.000 0.489 347 T N 0.736 115.309 114.554 0.033 0.000 3.051 347 T HA 0.118 4.468 4.350 0.000 0.000 0.255 347 T C 0.462 175.042 174.700 -0.200 0.000 1.085 347 T CA 0.522 62.589 62.100 -0.055 0.000 1.109 347 T CB -0.043 68.838 68.868 0.022 0.000 0.921 347 T HN 0.481 nan 8.240 nan 0.000 0.488 348 H N -0.627 118.429 119.070 -0.023 0.000 2.894 348 H HA 0.714 5.270 4.556 0.000 0.000 0.367 348 H C -1.515 173.792 175.328 -0.034 0.000 1.144 348 H CA -0.740 55.290 56.048 -0.029 0.000 1.180 348 H CB 2.317 32.056 29.762 -0.039 0.000 1.758 348 H HN 0.016 nan 8.280 nan 0.000 0.541 349 V N 4.472 124.423 119.914 0.062 0.000 2.483 349 V HA 0.428 4.548 4.120 0.000 0.000 0.297 349 V C -0.701 175.399 176.094 0.008 0.000 1.027 349 V CA -0.516 61.797 62.300 0.021 0.000 0.855 349 V CB 1.333 33.160 31.823 0.007 0.000 0.995 349 V HN 0.505 nan 8.190 nan 0.000 0.424 350 L N 6.424 127.635 121.223 -0.019 0.000 2.350 350 L HA 0.656 4.996 4.340 0.000 0.000 0.260 350 L C -2.508 174.323 176.870 -0.065 0.000 1.015 350 L CA -1.995 52.822 54.840 -0.039 0.000 0.821 350 L CB 3.367 45.391 42.059 -0.058 0.000 1.370 350 L HN 0.383 nan 8.230 nan 0.000 0.416 351 P HA 0.002 nan 4.420 nan 0.000 0.274 351 P C 0.581 177.806 177.300 -0.125 0.000 1.231 351 P CA -0.289 62.766 63.100 -0.075 0.000 0.790 351 P CB 0.745 32.419 31.700 -0.044 0.000 0.951 352 F N 2.779 122.505 119.950 -0.374 0.000 2.147 352 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 352 F C 1.729 177.338 175.800 -0.319 0.000 1.084 352 F CA 1.955 59.647 58.000 -0.514 0.000 1.268 352 F CB -0.516 37.978 39.000 -0.843 0.000 1.009 352 F HN 0.273 nan 8.300 nan 0.000 0.486 353 E N -0.203 119.786 120.200 -0.351 0.000 2.418 353 E HA -0.141 4.209 4.350 0.000 0.000 0.197 353 E C 1.256 177.672 176.600 -0.307 0.000 1.026 353 E CA 0.601 56.768 56.400 -0.388 0.000 0.862 353 E CB -0.504 29.094 29.700 -0.171 0.000 0.799 353 E HN 0.276 nan 8.360 nan 0.000 0.518 354 K N 1.012 121.261 120.400 -0.251 0.000 2.577 354 K HA 0.265 4.585 4.320 0.000 0.000 0.210 354 K C 1.350 177.829 176.600 -0.202 0.000 1.048 354 K CA -0.237 55.941 56.287 -0.181 0.000 1.188 354 K CB -0.512 31.916 32.500 -0.121 0.000 0.910 354 K HN 0.126 nan 8.250 nan 0.000 0.483 355 I N 0.212 120.584 120.570 -0.330 0.000 2.145 355 I HA -0.433 3.737 4.170 0.000 0.000 0.244 355 I C 1.182 177.270 176.117 -0.048 0.000 1.075 355 I CA 1.604 62.712 61.300 -0.319 0.000 1.332 355 I CB 0.141 37.758 38.000 -0.638 0.000 1.033 355 I HN 0.348 nan 8.210 nan 0.000 0.410 356 N N 0.579 119.252 118.700 -0.046 0.000 2.223 356 N HA -0.255 4.485 4.740 0.000 0.000 0.185 356 N C 1.738 177.287 175.510 0.065 0.000 1.016 356 N CA 1.535 54.625 53.050 0.067 0.000 0.863 356 N CB -0.338 38.157 38.487 0.015 0.000 0.983 356 N HN 0.588 nan 8.380 nan 0.000 0.429 357 E N 0.443 120.637 120.200 -0.010 0.000 2.106 357 E HA -0.082 4.268 4.350 0.000 0.000 0.192 357 E C 1.931 178.506 176.600 -0.042 0.000 0.984 357 E CA 0.936 57.320 56.400 -0.026 0.000 0.806 357 E CB -0.148 29.520 29.700 -0.052 0.000 0.750 357 E HN 0.324 nan 8.360 nan 0.000 0.458 358 G N 0.012 108.776 108.800 -0.061 0.000 2.422 358 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 358 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 358 G C 1.218 176.031 174.900 -0.144 0.000 1.146 358 G CA 0.456 45.470 45.100 -0.143 0.000 0.769 358 G HN 0.227 nan 8.290 nan 0.000 0.547 359 F N 1.305 121.203 119.950 -0.087 0.000 2.206 359 F HA 0.042 4.568 4.527 -0.000 0.000 0.298 359 F C 2.387 178.171 175.800 -0.026 0.000 1.090 359 F CA 1.254 59.241 58.000 -0.021 0.000 1.323 359 F CB 0.028 39.067 39.000 0.066 0.000 1.028 359 F HN 0.050 nan 8.300 nan 0.000 0.492 360 D N 0.187 120.663 120.400 0.127 0.000 2.178 360 D HA -0.138 4.502 4.640 0.000 0.000 0.201 360 D C 2.389 178.678 176.300 -0.017 0.000 0.980 360 D CA 1.037 55.067 54.000 0.049 0.000 0.842 360 D CB -0.395 40.419 40.800 0.023 0.000 0.948 360 D HN 0.254 nan 8.370 nan 0.000 0.472 361 L N -0.015 121.157 121.223 -0.085 0.000 2.093 361 L HA -0.126 4.214 4.340 0.000 0.000 0.208 361 L C 2.338 179.138 176.870 -0.117 0.000 1.085 361 L CA 0.416 55.159 54.840 -0.162 0.000 0.755 361 L CB -0.244 41.606 42.059 -0.347 0.000 0.904 361 L HN 0.071 nan 8.230 nan 0.000 0.435 362 L N -0.190 120.969 121.223 -0.106 0.000 2.109 362 L HA -0.112 4.228 4.340 0.000 0.000 0.207 362 L C 2.623 179.483 176.870 -0.017 0.000 1.086 362 L CA 1.554 56.346 54.840 -0.081 0.000 0.760 362 L CB -0.339 41.642 42.059 -0.129 0.000 0.910 362 L HN 0.052 nan 8.230 nan 0.000 0.437 363 R N -0.804 119.707 120.500 0.018 0.000 2.189 363 R HA -0.001 4.339 4.340 0.000 0.000 0.218 363 R C 2.032 178.347 176.300 0.024 0.000 1.074 363 R CA 1.095 57.221 56.100 0.043 0.000 0.991 363 R CB -0.317 30.025 30.300 0.069 0.000 0.883 363 R HN 0.585 nan 8.270 nan 0.000 0.457 364 S N -1.107 114.596 115.700 0.004 0.000 2.575 364 S HA 0.170 4.640 4.470 0.000 0.000 0.215 364 S C 1.402 176.001 174.600 -0.001 0.000 0.966 364 S CA 0.242 58.443 58.200 0.001 0.000 0.911 364 S CB 0.861 64.057 63.200 -0.008 0.000 0.780 364 S HN 0.456 nan 8.310 nan 0.000 0.514 365 G N 1.257 110.055 108.800 -0.002 0.000 2.176 365 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 365 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 365 G C 0.570 175.472 174.900 0.002 0.000 0.979 365 G CA 0.427 45.528 45.100 0.001 0.000 0.641 365 G HN 0.554 nan 8.290 nan 0.000 0.530 366 E N 0.299 120.496 120.200 -0.005 0.000 2.299 366 E HA 0.161 4.511 4.350 0.000 0.000 0.193 366 E C 1.597 178.244 176.600 0.078 0.000 0.998 366 E CA 0.753 57.170 56.400 0.028 0.000 0.851 366 E CB 0.121 29.830 29.700 0.015 0.000 0.795 366 E HN 0.690 nan 8.360 nan 0.000 0.492 367 S N -0.476 115.229 115.700 0.009 0.000 2.690 367 S HA 0.316 4.786 4.470 0.000 0.000 0.291 367 S C 0.736 175.376 174.600 0.066 0.000 1.138 367 S CA -0.895 57.350 58.200 0.075 0.000 1.013 367 S CB 1.555 64.710 63.200 -0.076 0.000 1.053 367 S HN -0.099 nan 8.310 nan 0.000 0.539 368 I N 0.038 120.660 120.570 0.088 0.000 4.056 368 I HA 0.310 4.480 4.170 0.000 0.000 0.232 368 I C 0.717 176.855 176.117 0.036 0.000 1.031 368 I CA 0.585 61.919 61.300 0.056 0.000 1.571 368 I CB -0.470 37.568 38.000 0.064 0.000 1.470 368 I HN 0.526 nan 8.210 nan 0.000 0.463 369 R N 1.106 121.634 120.500 0.046 0.000 2.445 369 R HA 0.437 4.777 4.340 0.000 0.000 0.308 369 R C -0.876 175.441 176.300 0.029 0.000 0.961 369 R CA -0.282 55.828 56.100 0.017 0.000 0.862 369 R CB 1.475 31.789 30.300 0.023 0.000 1.144 369 R HN 0.156 nan 8.270 nan 0.000 0.447 370 T N 4.019 118.557 114.554 -0.025 0.000 2.795 370 T HA 0.424 4.774 4.350 0.000 0.000 0.282 370 T C 0.366 175.045 174.700 -0.035 0.000 0.980 370 T CA -0.473 61.616 62.100 -0.018 0.000 1.012 370 T CB 0.829 69.637 68.868 -0.100 0.000 0.936 370 T HN 0.172 nan 8.240 nan 0.000 0.457 371 I N 4.104 124.669 120.570 -0.008 0.000 2.353 371 I HA 0.367 4.537 4.170 0.000 0.000 0.293 371 I C 0.054 176.153 176.117 -0.029 0.000 0.992 371 I CA -0.978 60.318 61.300 -0.006 0.000 1.268 371 I CB 1.013 39.018 38.000 0.008 0.000 1.387 371 I HN 0.482 nan 8.210 nan 0.000 0.478 372 L N 5.923 127.121 121.223 -0.043 0.000 2.295 372 L HA 0.466 4.806 4.340 0.000 0.000 0.285 372 L C 0.362 177.158 176.870 -0.124 0.000 1.035 372 L CA -0.536 54.239 54.840 -0.109 0.000 0.806 372 L CB 1.686 43.648 42.059 -0.161 0.000 1.214 372 L HN 0.653 nan 8.230 nan 0.000 0.426 373 T N -1.035 113.443 114.554 -0.126 0.000 2.859 373 T HA 0.622 4.972 4.350 0.000 0.000 0.281 373 T C -0.221 174.387 174.700 -0.154 0.000 1.005 373 T CA -0.592 61.477 62.100 -0.052 0.000 1.025 373 T CB 1.324 70.196 68.868 0.007 0.000 0.977 373 T HN 0.083 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.935 119.950 -0.025 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 57.967 58.000 -0.054 0.000 1.383 374 F CB 0.000 38.892 39.000 -0.180 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574