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 1cyd_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNFSGLRALV TGAGKGIGRD TVKALHASGA KVVAVTRTNS DLVSLAKECP DATA SEQUENCE GIEPVCVDLG DWDATEKALG GIGPVDLLVN NAALVIMQPF LEVTKEAFDR DATA SEQUENCE SFSVNLRSVF QVSQMVARDM INRGVPGSIV NVSSMVAHVT FPNLITYSST DATA SEQUENCE KGAMTMLTKA MAMELGPHKI RVNSVNPTVV LTDMGKKVSA DPEFARKLKE DATA SEQUENCE RHPLRKFAEV EDVVNSILFL LSDRSASTSG GGILVDAGYL AS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.672 176.870 -0.330 0.000 1.165 3 L CA 0.000 54.692 54.840 -0.246 0.000 0.813 3 L CB 0.000 41.830 42.059 -0.382 0.000 0.961 4 N N 0.108 118.518 118.700 -0.484 0.000 2.443 4 N HA 0.587 5.322 4.740 -0.007 0.000 0.269 4 N C -0.667 174.560 175.510 -0.471 0.000 0.985 4 N CA -0.194 52.654 53.050 -0.337 0.000 0.921 4 N CB 0.804 39.182 38.487 -0.182 0.000 1.195 4 N HN 0.401 nan 8.380 nan 0.000 0.492 5 F N 0.724 120.664 119.950 -0.017 0.000 2.668 5 F HA 0.371 4.893 4.527 -0.008 0.000 0.301 5 F C 0.787 176.573 175.800 -0.022 0.000 1.106 5 F CA -0.439 57.550 58.000 -0.018 0.000 1.289 5 F CB 0.053 39.045 39.000 -0.014 0.000 1.006 5 F HN 0.279 nan 8.300 nan 0.000 0.535 6 S N 0.566 116.318 115.700 0.086 0.000 2.563 6 S HA 0.314 4.780 4.470 -0.007 0.000 0.294 6 S C 1.348 175.974 174.600 0.044 0.000 1.279 6 S CA 1.028 59.255 58.200 0.045 0.000 1.069 6 S CB 0.226 63.430 63.200 0.006 0.000 0.828 6 S HN 0.813 nan 8.310 nan 0.000 0.497 7 G N 1.582 110.403 108.800 0.036 0.000 2.199 7 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.254 7 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.254 7 G C -0.226 174.697 174.900 0.037 0.000 0.982 7 G CA -0.210 44.907 45.100 0.028 0.000 0.632 7 G HN 0.507 nan 8.290 nan 0.000 0.529 8 L N 0.039 121.299 121.223 0.062 0.000 2.344 8 L HA 0.802 5.138 4.340 -0.007 0.000 0.272 8 L C 0.640 177.525 176.870 0.025 0.000 1.035 8 L CA -1.163 53.710 54.840 0.056 0.000 0.807 8 L CB 1.612 43.736 42.059 0.108 0.000 1.237 8 L HN 0.307 nan 8.230 nan 0.000 0.442 9 R N 1.193 121.694 120.500 0.003 0.000 2.437 9 R HA 0.822 5.157 4.340 -0.007 0.000 0.310 9 R C -1.181 175.095 176.300 -0.039 0.000 0.955 9 R CA -0.393 55.698 56.100 -0.014 0.000 0.851 9 R CB 1.497 31.791 30.300 -0.010 0.000 1.161 9 R HN 0.803 nan 8.270 nan 0.000 0.446 10 A N 4.418 127.205 122.820 -0.056 0.000 2.354 10 A HA 0.652 4.967 4.320 -0.007 0.000 0.321 10 A C -1.510 176.037 177.584 -0.063 0.000 1.125 10 A CA -0.834 51.154 52.037 -0.083 0.000 0.799 10 A CB 1.436 20.352 19.000 -0.140 0.000 1.293 10 A HN 0.706 nan 8.150 nan 0.000 0.452 11 L N 1.975 123.158 121.223 -0.067 0.000 2.406 11 L HA 0.690 5.026 4.340 -0.007 0.000 0.272 11 L C -1.703 175.131 176.870 -0.061 0.000 0.980 11 L CA -0.642 54.164 54.840 -0.057 0.000 0.831 11 L CB 1.787 43.814 42.059 -0.053 0.000 1.253 11 L HN 0.455 nan 8.230 nan 0.000 0.406 12 V N 3.076 122.957 119.914 -0.055 0.000 2.444 12 V HA 0.450 4.566 4.120 -0.007 0.000 0.294 12 V C 0.323 176.390 176.094 -0.045 0.000 1.022 12 V CA -0.467 61.801 62.300 -0.053 0.000 0.850 12 V CB 1.961 33.754 31.823 -0.051 0.000 0.992 12 V HN 0.848 nan 8.190 nan 0.000 0.426 13 T N 0.631 115.159 114.554 -0.044 0.000 2.922 13 T HA 0.592 4.937 4.350 -0.007 0.000 0.285 13 T C 0.959 175.638 174.700 -0.034 0.000 1.005 13 T CA 0.248 62.324 62.100 -0.040 0.000 1.061 13 T CB 1.472 70.316 68.868 -0.041 0.000 1.007 13 T HN 1.945 nan 8.240 nan 0.000 0.502 14 G N 0.571 109.353 108.800 -0.031 0.000 2.295 14 G HA2 -0.052 3.903 3.960 -0.007 0.000 0.287 14 G HA3 -0.052 3.903 3.960 -0.007 0.000 0.287 14 G C 0.799 175.683 174.900 -0.027 0.000 1.055 14 G CA 0.057 45.141 45.100 -0.027 0.000 0.922 14 G HN 1.495 nan 8.290 nan 0.000 0.503 15 A N -0.586 122.216 122.820 -0.029 0.000 2.167 15 A HA 0.470 4.785 4.320 -0.007 0.000 0.214 15 A C 2.493 180.060 177.584 -0.029 0.000 1.151 15 A CA 1.794 53.813 52.037 -0.030 0.000 0.735 15 A CB -0.222 18.758 19.000 -0.034 0.000 0.802 15 A HN 1.516 nan 8.150 nan 0.000 0.467 16 G N -0.558 108.226 108.800 -0.027 0.000 2.448 16 G HA2 0.098 4.053 3.960 -0.007 0.000 0.218 16 G HA3 0.098 4.053 3.960 -0.007 0.000 0.218 16 G C 0.725 175.611 174.900 -0.023 0.000 1.135 16 G CA 0.497 45.582 45.100 -0.025 0.000 0.784 16 G HN 0.507 nan 8.290 nan 0.000 0.543 17 K N -2.141 118.246 120.400 -0.022 0.000 2.469 17 K HA 0.516 4.832 4.320 -0.007 0.000 0.268 17 K C 0.810 177.398 176.600 -0.020 0.000 1.027 17 K CA -0.570 55.705 56.287 -0.021 0.000 0.893 17 K CB 1.782 34.269 32.500 -0.022 0.000 1.460 17 K HN 0.131 nan 8.250 nan 0.000 0.449 18 G N 1.311 110.100 108.800 -0.019 0.000 2.661 18 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.327 18 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.327 18 G C 1.007 175.898 174.900 -0.014 0.000 1.320 18 G CA 0.904 45.993 45.100 -0.018 0.000 0.997 18 G HN 0.622 nan 8.290 nan 0.000 0.543 19 I N 1.469 122.030 120.570 -0.014 0.000 2.151 19 I HA -0.173 3.992 4.170 -0.007 0.000 0.243 19 I C 3.150 179.260 176.117 -0.011 0.000 1.080 19 I CA 2.033 63.327 61.300 -0.009 0.000 1.339 19 I CB -0.928 37.067 38.000 -0.008 0.000 1.039 19 I HN 0.614 nan 8.210 nan 0.000 0.409 20 G N 0.580 109.369 108.800 -0.017 0.000 2.440 20 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.218 20 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.218 20 G C 1.755 176.643 174.900 -0.021 0.000 1.154 20 G CA 0.924 46.011 45.100 -0.022 0.000 0.767 20 G HN 0.316 nan 8.290 nan 0.000 0.552 21 R N 0.336 120.824 120.500 -0.020 0.000 2.083 21 R HA -0.101 4.234 4.340 -0.007 0.000 0.237 21 R C 1.964 178.255 176.300 -0.014 0.000 1.137 21 R CA 1.955 58.042 56.100 -0.020 0.000 0.951 21 R CB -0.324 29.964 30.300 -0.020 0.000 0.851 21 R HN 0.197 nan 8.270 nan 0.000 0.434 22 D N -0.645 119.751 120.400 -0.007 0.000 2.219 22 D HA -0.075 4.560 4.640 -0.007 0.000 0.205 22 D C 1.611 177.916 176.300 0.007 0.000 0.970 22 D CA 1.348 55.350 54.000 0.003 0.000 0.851 22 D CB -0.121 40.683 40.800 0.008 0.000 0.943 22 D HN 0.292 nan 8.370 nan 0.000 0.488 23 T N -0.069 114.483 114.554 -0.003 0.000 2.777 23 T HA -0.067 4.279 4.350 -0.007 0.000 0.266 23 T C 2.214 176.906 174.700 -0.014 0.000 1.040 23 T CA 0.508 62.602 62.100 -0.010 0.000 1.141 23 T CB -0.186 68.668 68.868 -0.023 0.000 0.868 23 T HN -0.019 nan 8.240 nan 0.000 0.444 24 V N 1.615 121.521 119.914 -0.014 0.000 2.295 24 V HA -0.198 3.917 4.120 -0.007 0.000 0.246 24 V C 2.463 178.575 176.094 0.030 0.000 1.049 24 V CA 1.627 63.922 62.300 -0.008 0.000 1.024 24 V CB -0.473 31.334 31.823 -0.026 0.000 0.648 24 V HN 0.475 nan 8.190 nan 0.000 0.447 25 K N 0.237 120.652 120.400 0.025 0.000 2.032 25 K HA -0.173 4.143 4.320 -0.007 0.000 0.209 25 K C 2.324 178.983 176.600 0.098 0.000 1.048 25 K CA 1.594 57.916 56.287 0.058 0.000 0.927 25 K CB -0.485 32.034 32.500 0.031 0.000 0.712 25 K HN 0.476 nan 8.250 nan 0.000 0.441 26 A N 1.459 124.320 122.820 0.067 0.000 1.877 26 A HA -0.147 4.169 4.320 -0.007 0.000 0.216 26 A C 2.167 179.807 177.584 0.093 0.000 1.186 26 A CA 1.344 53.429 52.037 0.079 0.000 0.620 26 A CB -0.681 18.359 19.000 0.067 0.000 0.822 26 A HN 0.165 nan 8.150 nan 0.000 0.443 27 L N -1.707 119.543 121.223 0.045 0.000 2.093 27 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 27 L C 2.628 179.541 176.870 0.072 0.000 1.085 27 L CA 1.722 56.562 54.840 -0.001 0.000 0.755 27 L CB -0.607 41.380 42.059 -0.120 0.000 0.904 27 L HN 0.657 nan 8.230 nan 0.000 0.435 28 H N 0.123 119.198 119.070 0.008 0.000 2.321 28 H HA -0.138 4.414 4.556 -0.008 0.000 0.300 28 H C 2.117 177.468 175.328 0.039 0.000 1.087 28 H CA 1.609 57.667 56.048 0.017 0.000 1.319 28 H CB 0.072 29.837 29.762 0.006 0.000 1.379 28 H HN 0.268 nan 8.280 nan 0.000 0.501 29 A N -0.626 122.231 122.820 0.062 0.000 2.067 29 A HA -0.072 4.244 4.320 -0.007 0.000 0.219 29 A C 2.193 179.785 177.584 0.015 0.000 1.158 29 A CA 1.486 53.535 52.037 0.020 0.000 0.661 29 A CB -0.310 18.736 19.000 0.077 0.000 0.801 29 A HN 0.461 nan 8.150 nan 0.000 0.452 30 S N -1.523 114.222 115.700 0.074 0.000 2.605 30 S HA 0.380 4.846 4.470 -0.007 0.000 0.217 30 S C 1.363 176.023 174.600 0.100 0.000 0.958 30 S CA 0.651 58.932 58.200 0.135 0.000 0.919 30 S CB 0.112 63.540 63.200 0.381 0.000 0.780 30 S HN 1.513 nan 8.310 nan 0.000 0.507 31 G N 1.285 110.086 108.800 0.003 0.000 2.176 31 G HA2 -0.205 3.750 3.960 -0.007 0.000 0.253 31 G HA3 -0.205 3.750 3.960 -0.007 0.000 0.253 31 G C 0.181 175.091 174.900 0.018 0.000 0.979 31 G CA -0.098 44.990 45.100 -0.020 0.000 0.641 31 G HN 0.843 nan 8.290 nan 0.000 0.530 32 A N -0.291 122.563 122.820 0.058 0.000 2.340 32 A HA 0.713 5.028 4.320 -0.007 0.000 0.268 32 A C 0.444 178.039 177.584 0.020 0.000 1.100 32 A CA 0.443 52.510 52.037 0.050 0.000 0.803 32 A CB 0.649 19.655 19.000 0.011 0.000 1.043 32 A HN 0.668 nan 8.150 nan 0.000 0.488 33 K N 1.613 122.025 120.400 0.020 0.000 2.312 33 K HA 0.454 4.770 4.320 -0.007 0.000 0.287 33 K C -1.072 175.540 176.600 0.020 0.000 1.062 33 K CA 0.137 56.441 56.287 0.028 0.000 0.934 33 K CB 0.487 32.998 32.500 0.018 0.000 1.027 33 K HN 0.352 nan 8.250 nan 0.000 0.478 34 V N 5.167 125.107 119.914 0.043 0.000 2.417 34 V HA 0.369 4.485 4.120 -0.007 0.000 0.291 34 V C -0.583 175.511 176.094 0.000 0.000 1.024 34 V CA -1.113 61.196 62.300 0.015 0.000 0.861 34 V CB 1.728 33.569 31.823 0.029 0.000 0.985 34 V HN 0.478 nan 8.190 nan 0.000 0.436 35 V N 4.326 124.229 119.914 -0.018 0.000 2.333 35 V HA 0.655 4.771 4.120 -0.007 0.000 0.274 35 V C 0.566 176.642 176.094 -0.031 0.000 1.028 35 V CA -0.339 61.947 62.300 -0.024 0.000 0.851 35 V CB 1.319 33.125 31.823 -0.029 0.000 1.000 35 V HN 0.992 nan 8.190 nan 0.000 0.456 36 A N 5.629 128.430 122.820 -0.031 0.000 2.260 36 A HA 0.773 5.088 4.320 -0.007 0.000 0.314 36 A C -0.537 177.026 177.584 -0.034 0.000 1.257 36 A CA -0.434 51.583 52.037 -0.035 0.000 0.871 36 A CB 0.941 19.919 19.000 -0.037 0.000 1.166 36 A HN 0.646 nan 8.150 nan 0.000 0.522 37 V N 2.548 122.440 119.914 -0.036 0.000 2.384 37 V HA 0.754 4.870 4.120 -0.007 0.000 0.287 37 V C 0.316 176.390 176.094 -0.032 0.000 1.020 37 V CA -0.181 62.097 62.300 -0.035 0.000 0.850 37 V CB 1.190 32.989 31.823 -0.041 0.000 0.987 37 V HN 1.004 nan 8.190 nan 0.000 0.436 38 T N 3.049 117.586 114.554 -0.029 0.000 2.792 38 T HA 0.363 4.709 4.350 -0.007 0.000 0.303 38 T C 0.615 175.302 174.700 -0.021 0.000 1.310 38 T CA -0.507 61.578 62.100 -0.025 0.000 1.007 38 T CB 2.297 71.150 68.868 -0.025 0.000 1.335 38 T HN 0.659 nan 8.240 nan 0.000 0.504 39 R N 0.229 120.718 120.500 -0.018 0.000 2.093 39 R HA 0.135 4.471 4.340 -0.007 0.000 0.224 39 R C 0.135 176.427 176.300 -0.013 0.000 1.101 39 R CA 0.933 57.025 56.100 -0.014 0.000 0.979 39 R CB -0.037 30.256 30.300 -0.012 0.000 0.877 39 R HN 0.542 nan 8.270 nan 0.000 0.441 40 T N 0.664 115.210 114.554 -0.014 0.000 2.743 40 T HA 0.060 4.406 4.350 -0.007 0.000 0.292 40 T C 0.235 174.927 174.700 -0.015 0.000 0.972 40 T CA -0.435 61.657 62.100 -0.013 0.000 0.967 40 T CB 1.478 70.338 68.868 -0.013 0.000 0.926 40 T HN 0.206 nan 8.240 nan 0.000 0.459 41 N N 2.928 121.620 118.700 -0.013 0.000 2.104 41 N HA -0.180 4.556 4.740 -0.007 0.000 0.190 41 N C 2.103 177.603 175.510 -0.015 0.000 1.024 41 N CA 1.953 54.994 53.050 -0.014 0.000 0.853 41 N CB -0.017 38.463 38.487 -0.012 0.000 1.008 41 N HN 0.565 nan 8.380 nan 0.000 0.424 42 S N -0.664 115.028 115.700 -0.014 0.000 2.419 42 S HA -0.149 4.317 4.470 -0.007 0.000 0.235 42 S C 1.340 175.930 174.600 -0.017 0.000 1.019 42 S CA 1.312 59.504 58.200 -0.014 0.000 0.982 42 S CB -0.370 62.823 63.200 -0.012 0.000 0.789 42 S HN 0.311 nan 8.310 nan 0.000 0.490 43 D N 1.894 122.283 120.400 -0.018 0.000 2.144 43 D HA 0.061 4.696 4.640 -0.007 0.000 0.200 43 D C 1.932 178.216 176.300 -0.026 0.000 0.978 43 D CA 0.828 54.815 54.000 -0.021 0.000 0.833 43 D CB -0.362 40.425 40.800 -0.021 0.000 0.961 43 D HN 0.398 nan 8.370 nan 0.000 0.470 44 L N 0.329 121.536 121.223 -0.026 0.000 2.141 44 L HA -0.100 4.236 4.340 -0.007 0.000 0.209 44 L C 2.440 179.292 176.870 -0.031 0.000 1.094 44 L CA 0.403 55.225 54.840 -0.030 0.000 0.763 44 L CB -0.213 41.830 42.059 -0.027 0.000 0.908 44 L HN -0.066 nan 8.230 nan 0.000 0.437 45 V N -0.231 119.668 119.914 -0.025 0.000 2.358 45 V HA -0.240 3.876 4.120 -0.007 0.000 0.246 45 V C 2.660 178.739 176.094 -0.026 0.000 1.047 45 V CA 2.019 64.305 62.300 -0.023 0.000 1.035 45 V CB -0.451 31.362 31.823 -0.018 0.000 0.658 45 V HN 0.611 nan 8.190 nan 0.000 0.452 46 S N 0.176 115.860 115.700 -0.026 0.000 2.387 46 S HA -0.122 4.344 4.470 -0.007 0.000 0.226 46 S C 1.939 176.517 174.600 -0.037 0.000 1.026 46 S CA 1.225 59.409 58.200 -0.027 0.000 0.972 46 S CB -0.527 62.660 63.200 -0.022 0.000 0.814 46 S HN 0.363 nan 8.310 nan 0.000 0.477 47 L N 2.283 123.480 121.223 -0.043 0.000 2.083 47 L HA 0.218 4.553 4.340 -0.007 0.000 0.209 47 L C 2.622 179.442 176.870 -0.083 0.000 1.083 47 L CA 1.538 56.342 54.840 -0.061 0.000 0.752 47 L CB -1.255 40.769 42.059 -0.059 0.000 0.899 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 A N -0.980 121.799 122.820 -0.068 0.000 2.015 48 A HA -0.189 4.126 4.320 -0.007 0.000 0.219 48 A C 2.286 179.830 177.584 -0.066 0.000 1.163 48 A CA 1.625 53.619 52.037 -0.072 0.000 0.646 48 A CB -0.413 18.558 19.000 -0.048 0.000 0.806 48 A HN 0.513 nan 8.150 nan 0.000 0.448 49 K N -0.367 120.002 120.400 -0.051 0.000 2.062 49 K HA -0.092 4.224 4.320 -0.007 0.000 0.205 49 K C 1.860 178.432 176.600 -0.045 0.000 1.051 49 K CA 1.497 57.762 56.287 -0.038 0.000 0.941 49 K CB -0.135 32.349 32.500 -0.026 0.000 0.719 49 K HN 0.585 nan 8.250 nan 0.000 0.440 50 E N -0.264 119.901 120.200 -0.058 0.000 2.152 50 E HA -0.079 4.267 4.350 -0.007 0.000 0.192 50 E C 0.186 176.717 176.600 -0.115 0.000 0.983 50 E CA 0.553 56.917 56.400 -0.061 0.000 0.818 50 E CB 0.205 29.873 29.700 -0.053 0.000 0.758 50 E HN 0.169 nan 8.360 nan 0.000 0.467 51 C N 1.890 121.063 119.300 -0.212 0.000 3.169 51 C HA 0.329 4.784 4.460 -0.007 0.000 0.232 51 C C -2.494 172.242 174.990 -0.423 0.000 1.316 51 C CA -1.795 56.908 59.018 -0.525 0.000 1.545 51 C CB -0.448 26.887 27.740 -0.675 0.000 1.785 51 C HN 0.105 nan 8.230 nan 0.000 0.454 52 P HA 0.250 nan 4.420 nan 0.000 0.262 52 P C 1.056 178.393 177.300 0.062 0.000 1.182 52 P CA 1.961 65.046 63.100 -0.025 0.000 0.761 52 P CB 0.379 32.100 31.700 0.034 0.000 0.795 53 G N 2.744 111.569 108.800 0.042 0.000 2.307 53 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.210 53 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.210 53 G C 0.304 175.240 174.900 0.060 0.000 1.005 53 G CA 0.051 45.203 45.100 0.086 0.000 0.634 53 G HN 0.670 nan 8.290 nan 0.000 0.496 54 I N -0.178 120.398 120.570 0.010 0.000 2.892 54 I HA 0.603 4.768 4.170 -0.007 0.000 0.287 54 I C -0.028 176.083 176.117 -0.009 0.000 1.205 54 I CA -0.179 61.120 61.300 -0.002 0.000 1.409 54 I CB 0.550 38.515 38.000 -0.058 0.000 1.367 54 I HN 0.154 nan 8.210 nan 0.000 0.597 55 E N 6.081 126.276 120.200 -0.008 0.000 2.063 55 E HA 0.354 4.700 4.350 -0.007 0.000 0.265 55 E C -2.380 174.208 176.600 -0.020 0.000 0.919 55 E CA -1.951 54.442 56.400 -0.012 0.000 0.756 55 E CB 0.842 30.537 29.700 -0.009 0.000 1.120 55 E HN 0.521 nan 8.360 nan 0.000 0.414 56 P HA 0.106 nan 4.420 nan 0.000 0.280 56 P C -0.559 176.727 177.300 -0.024 0.000 1.244 56 P CA -0.302 62.783 63.100 -0.026 0.000 0.784 56 P CB 1.339 33.023 31.700 -0.026 0.000 0.913 57 V N 3.852 123.751 119.914 -0.026 0.000 2.524 57 V HA 0.153 4.268 4.120 -0.007 0.000 0.297 57 V C -0.027 176.052 176.094 -0.025 0.000 1.035 57 V CA -0.541 61.743 62.300 -0.026 0.000 0.867 57 V CB 1.894 33.699 31.823 -0.030 0.000 1.004 57 V HN 0.733 nan 8.190 nan 0.000 0.426 58 C N 6.518 125.805 119.300 -0.022 0.000 2.255 58 C HA 0.883 5.339 4.460 -0.007 0.000 0.326 58 C C -0.197 174.782 174.990 -0.018 0.000 1.258 58 C CA -0.022 58.984 59.018 -0.019 0.000 1.676 58 C CB -0.016 27.715 27.740 -0.016 0.000 2.314 58 C HN 0.856 nan 8.230 nan 0.000 0.509 59 V N 5.837 125.739 119.914 -0.019 0.000 3.204 59 V HA 0.461 4.577 4.120 -0.007 0.000 0.298 59 V C -1.495 174.590 176.094 -0.015 0.000 1.328 59 V CA -0.410 61.879 62.300 -0.018 0.000 1.035 59 V CB 2.202 34.008 31.823 -0.027 0.000 1.095 59 V HN 0.850 nan 8.190 nan 0.000 0.442 60 D N 3.866 124.262 120.400 -0.007 0.000 2.359 60 D HA 0.302 4.938 4.640 -0.007 0.000 0.230 60 D C 1.014 177.313 176.300 -0.000 0.000 1.118 60 D CA -0.111 53.889 54.000 -0.000 0.000 0.844 60 D CB 1.513 42.319 40.800 0.010 0.000 1.059 60 D HN 0.558 nan 8.370 nan 0.000 0.493 61 L N 2.973 124.192 121.223 -0.007 0.000 2.456 61 L HA -0.003 4.333 4.340 -0.007 0.000 0.224 61 L C 2.319 179.200 176.870 0.018 0.000 1.148 61 L CA 0.788 55.620 54.840 -0.012 0.000 0.825 61 L CB 0.047 42.093 42.059 -0.021 0.000 0.937 61 L HN 0.462 nan 8.230 nan 0.000 0.450 62 G N -1.523 107.297 108.800 0.033 0.000 2.572 62 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.216 62 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.216 62 G C 0.422 175.378 174.900 0.092 0.000 1.133 62 G CA -0.032 45.105 45.100 0.061 0.000 0.791 62 G HN 0.199 nan 8.290 nan 0.000 0.538 63 D N -0.321 120.126 120.400 0.077 0.000 2.428 63 D HA 0.039 4.675 4.640 -0.007 0.000 0.221 63 D C 0.775 177.157 176.300 0.136 0.000 1.123 63 D CA -1.013 53.049 54.000 0.103 0.000 0.869 63 D CB 0.266 41.104 40.800 0.064 0.000 1.032 63 D HN 0.160 nan 8.370 nan 0.000 0.506 64 W N 4.541 125.847 121.300 0.009 0.000 2.335 64 W HA -0.183 4.473 4.660 -0.008 0.000 0.311 64 W C 0.764 177.288 176.519 0.008 0.000 1.213 64 W CA 1.151 58.502 57.345 0.010 0.000 1.274 64 W CB 0.169 29.634 29.460 0.007 0.000 1.148 64 W HN 0.472 nan 8.180 nan 0.000 0.498 65 D N 0.138 120.717 120.400 0.298 0.000 2.117 65 D HA -0.115 4.520 4.640 -0.007 0.000 0.198 65 D C 2.297 178.636 176.300 0.065 0.000 0.982 65 D CA 1.727 55.838 54.000 0.185 0.000 0.828 65 D CB -0.633 40.264 40.800 0.162 0.000 0.967 65 D HN 0.162 nan 8.370 nan 0.000 0.464 66 A N 0.816 123.665 122.820 0.048 0.000 1.902 66 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 66 A C 2.399 179.967 177.584 -0.027 0.000 1.181 66 A CA 1.877 53.922 52.037 0.012 0.000 0.623 66 A CB -0.870 18.140 19.000 0.016 0.000 0.818 66 A HN 0.160 nan 8.150 nan 0.000 0.443 67 T N -0.513 114.006 114.554 -0.058 0.000 2.746 67 T HA -0.163 4.183 4.350 -0.007 0.000 0.267 67 T C 1.861 176.467 174.700 -0.156 0.000 1.039 67 T CA 1.583 63.611 62.100 -0.121 0.000 1.142 67 T CB -0.229 68.529 68.868 -0.182 0.000 0.866 67 T HN 0.721 nan 8.240 nan 0.000 0.444 68 E N 0.881 120.968 120.200 -0.188 0.000 2.153 68 E HA -0.179 4.166 4.350 -0.007 0.000 0.194 68 E C 2.296 178.852 176.600 -0.073 0.000 0.988 68 E CA 0.946 57.251 56.400 -0.159 0.000 0.811 68 E CB -0.029 29.598 29.700 -0.122 0.000 0.746 68 E HN 0.352 nan 8.360 nan 0.000 0.466 69 K N 0.309 120.683 120.400 -0.042 0.000 2.062 69 K HA -0.083 4.233 4.320 -0.007 0.000 0.205 69 K C 1.960 178.542 176.600 -0.030 0.000 1.051 69 K CA 1.174 57.449 56.287 -0.022 0.000 0.941 69 K CB -0.148 32.349 32.500 -0.005 0.000 0.719 69 K HN 0.136 nan 8.250 nan 0.000 0.440 70 A N 1.048 123.844 122.820 -0.039 0.000 1.968 70 A HA 0.033 4.349 4.320 -0.007 0.000 0.217 70 A C 1.940 179.497 177.584 -0.046 0.000 1.169 70 A CA 0.877 52.892 52.037 -0.038 0.000 0.638 70 A CB -0.101 18.876 19.000 -0.038 0.000 0.812 70 A HN 0.341 nan 8.150 nan 0.000 0.446 71 L N -1.689 119.497 121.223 -0.063 0.000 2.731 71 L HA 0.198 4.534 4.340 -0.007 0.000 0.240 71 L C 2.314 179.146 176.870 -0.063 0.000 1.120 71 L CA 0.384 55.184 54.840 -0.066 0.000 0.913 71 L CB -0.018 41.990 42.059 -0.086 0.000 1.213 71 L HN 0.395 nan 8.230 nan 0.000 0.515 72 G N 0.459 109.224 108.800 -0.059 0.000 2.479 72 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.220 72 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.220 72 G C 1.142 176.021 174.900 -0.034 0.000 1.115 72 G CA 0.898 45.970 45.100 -0.047 0.000 0.757 72 G HN 0.466 nan 8.290 nan 0.000 0.560 73 G N 0.167 108.949 108.800 -0.030 0.000 4.379 73 G HA2 0.349 4.305 3.960 -0.007 0.000 0.290 73 G HA3 0.349 4.305 3.960 -0.007 0.000 0.290 73 G C 0.993 175.879 174.900 -0.023 0.000 1.065 73 G CA 0.174 45.260 45.100 -0.023 0.000 0.833 73 G HN 0.280 nan 8.290 nan 0.000 0.512 74 I N -1.013 119.540 120.570 -0.029 0.000 2.614 74 I HA 0.343 4.509 4.170 -0.007 0.000 0.258 74 I C 1.505 177.608 176.117 -0.022 0.000 1.189 74 I CA 0.096 61.380 61.300 -0.026 0.000 1.462 74 I CB -1.029 36.952 38.000 -0.032 0.000 1.092 74 I HN 0.413 nan 8.210 nan 0.000 0.442 75 G N 0.180 108.966 108.800 -0.023 0.000 2.512 75 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.210 75 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.210 75 G C -2.744 172.144 174.900 -0.021 0.000 1.295 75 G CA -0.604 44.485 45.100 -0.019 0.000 0.934 75 G HN 0.300 nan 8.290 nan 0.000 0.554 76 P HA 0.480 nan 4.420 nan 0.000 0.267 76 P C -0.436 176.852 177.300 -0.019 0.000 1.209 76 P CA -0.131 62.959 63.100 -0.017 0.000 0.763 76 P CB 1.264 32.958 31.700 -0.011 0.000 0.816 77 V N 4.118 124.017 119.914 -0.024 0.000 2.577 77 V HA 0.193 4.309 4.120 -0.007 0.000 0.303 77 V C 0.363 176.441 176.094 -0.027 0.000 1.042 77 V CA -0.181 62.101 62.300 -0.029 0.000 0.872 77 V CB 2.010 33.810 31.823 -0.038 0.000 0.998 77 V HN 0.525 nan 8.190 nan 0.000 0.423 78 D N 3.569 123.954 120.400 -0.024 0.000 2.388 78 D HA 0.234 4.869 4.640 -0.007 0.000 0.208 78 D C 0.081 176.364 176.300 -0.028 0.000 1.035 78 D CA 0.690 54.680 54.000 -0.016 0.000 0.875 78 D CB 1.304 42.106 40.800 0.002 0.000 0.984 78 D HN 0.311 nan 8.370 nan 0.000 0.508 79 L N 1.572 122.763 121.223 -0.053 0.000 2.406 79 L HA 0.419 4.755 4.340 -0.007 0.000 0.272 79 L C -1.218 175.601 176.870 -0.085 0.000 0.980 79 L CA -0.886 53.905 54.840 -0.083 0.000 0.831 79 L CB 2.668 44.635 42.059 -0.153 0.000 1.253 79 L HN -0.175 nan 8.230 nan 0.000 0.406 80 L N 4.488 125.666 121.223 -0.074 0.000 2.362 80 L HA 0.706 5.042 4.340 -0.007 0.000 0.275 80 L C -0.983 175.846 176.870 -0.068 0.000 0.998 80 L CA -0.367 54.432 54.840 -0.069 0.000 0.820 80 L CB 2.053 44.077 42.059 -0.059 0.000 1.270 80 L HN 0.301 nan 8.230 nan 0.000 0.415 81 V N 5.264 125.138 119.914 -0.067 0.000 2.349 81 V HA 0.443 4.559 4.120 -0.007 0.000 0.284 81 V C -0.361 175.702 176.094 -0.051 0.000 1.014 81 V CA -0.728 61.537 62.300 -0.059 0.000 0.826 81 V CB 1.225 33.011 31.823 -0.062 0.000 1.009 81 V HN 0.720 nan 8.190 nan 0.000 0.431 82 N N 4.690 123.361 118.700 -0.049 0.000 2.482 82 N HA 0.141 4.877 4.740 -0.007 0.000 0.242 82 N C 0.737 176.222 175.510 -0.042 0.000 1.100 82 N CA 0.054 53.077 53.050 -0.046 0.000 0.946 82 N CB 0.905 39.362 38.487 -0.049 0.000 1.227 82 N HN 0.740 nan 8.380 nan 0.000 0.508 83 N N 1.389 120.066 118.700 -0.038 0.000 2.397 83 N HA 0.001 4.737 4.740 -0.007 0.000 0.190 83 N C 0.056 175.550 175.510 -0.027 0.000 1.099 83 N CA -0.159 52.873 53.050 -0.031 0.000 0.876 83 N CB 0.530 39.000 38.487 -0.028 0.000 1.143 83 N HN 0.345 nan 8.380 nan 0.000 0.468 84 A N 1.241 124.045 122.820 -0.028 0.000 2.546 84 A HA 0.495 4.810 4.320 -0.007 0.000 0.243 84 A C 0.132 177.704 177.584 -0.020 0.000 1.063 84 A CA 0.547 52.571 52.037 -0.023 0.000 0.757 84 A CB -0.086 18.899 19.000 -0.025 0.000 0.991 84 A HN 0.506 nan 8.150 nan 0.000 0.503 85 A N 1.759 124.574 122.820 -0.008 0.000 2.586 85 A HA 0.657 4.972 4.320 -0.007 0.000 0.291 85 A C -0.880 176.716 177.584 0.021 0.000 1.062 85 A CA -0.058 51.984 52.037 0.009 0.000 0.666 85 A CB 0.606 19.630 19.000 0.041 0.000 1.281 85 A HN 2.225 nan 8.150 nan 0.000 0.421 86 L N -1.039 120.204 121.223 0.033 0.000 2.409 86 L HA 0.975 5.310 4.340 -0.007 0.000 0.262 86 L C -1.596 175.285 176.870 0.018 0.000 0.992 86 L CA -1.092 53.750 54.840 0.005 0.000 0.817 86 L CB 2.104 44.157 42.059 -0.010 0.000 1.350 86 L HN 0.449 nan 8.230 nan 0.000 0.411 87 V N 3.824 123.686 119.914 -0.086 0.000 2.384 87 V HA 0.472 4.588 4.120 -0.007 0.000 0.287 87 V C -0.010 176.025 176.094 -0.099 0.000 1.020 87 V CA -0.114 62.077 62.300 -0.182 0.000 0.850 87 V CB 1.466 33.038 31.823 -0.418 0.000 0.987 87 V HN 0.582 nan 8.190 nan 0.000 0.436 88 I N 5.839 126.382 120.570 -0.045 0.000 2.405 88 I HA 0.392 4.558 4.170 -0.007 0.000 0.280 88 I C -0.028 176.086 176.117 -0.006 0.000 1.027 88 I CA -0.239 61.052 61.300 -0.015 0.000 1.161 88 I CB 1.358 39.367 38.000 0.016 0.000 1.300 88 I HN 0.457 nan 8.210 nan 0.000 0.463 89 M N 6.461 126.047 119.600 -0.022 0.000 2.184 89 M HA 0.320 4.796 4.480 -0.007 0.000 0.351 89 M C -0.539 175.772 176.300 0.017 0.000 1.395 89 M CA 0.508 55.804 55.300 -0.007 0.000 1.117 89 M CB 0.443 33.029 32.600 -0.024 0.000 1.708 89 M HN 0.517 nan 8.290 nan 0.000 0.468 90 Q N 3.536 123.362 119.800 0.042 0.000 2.327 90 Q HA 0.403 4.738 4.340 -0.007 0.000 0.265 90 Q C -2.645 173.398 176.000 0.072 0.000 0.993 90 Q CA -1.857 53.974 55.803 0.046 0.000 0.885 90 Q CB 2.573 31.342 28.738 0.052 0.000 1.379 90 Q HN 0.341 nan 8.270 nan 0.000 0.408 91 P HA 0.000 nan 4.420 nan 0.000 0.272 91 P C 0.051 177.422 177.300 0.120 0.000 1.230 91 P CA -0.306 62.846 63.100 0.086 0.000 0.788 91 P CB 0.453 32.182 31.700 0.047 0.000 0.949 92 F N 2.288 122.266 119.950 0.046 0.000 2.087 92 F HA -0.211 4.312 4.527 -0.007 0.000 0.299 92 F C 1.531 177.358 175.800 0.045 0.000 1.100 92 F CA 1.810 59.843 58.000 0.055 0.000 1.226 92 F CB -0.907 38.125 39.000 0.054 0.000 0.983 92 F HN 0.146 nan 8.300 nan 0.000 0.479 93 L N -0.228 120.804 121.223 -0.319 0.000 2.551 93 L HA -0.083 4.253 4.340 -0.007 0.000 0.228 93 L C 1.387 178.112 176.870 -0.243 0.000 1.153 93 L CA 0.937 55.542 54.840 -0.391 0.000 0.851 93 L CB -0.567 41.395 42.059 -0.162 0.000 0.959 93 L HN 0.239 nan 8.230 nan 0.000 0.451 94 E N -0.812 119.297 120.200 -0.152 0.000 2.538 94 E HA 0.114 4.460 4.350 -0.007 0.000 0.207 94 E C 0.046 176.613 176.600 -0.056 0.000 1.002 94 E CA -0.245 56.105 56.400 -0.083 0.000 0.952 94 E CB 0.934 30.613 29.700 -0.036 0.000 1.031 94 E HN 0.110 nan 8.360 nan 0.000 0.476 95 V N 2.900 122.772 119.914 -0.071 0.000 2.585 95 V HA -0.002 4.114 4.120 -0.007 0.000 0.296 95 V C 0.791 176.889 176.094 0.008 0.000 1.035 95 V CA 0.306 62.616 62.300 0.016 0.000 1.084 95 V CB 0.619 32.495 31.823 0.088 0.000 0.953 95 V HN 0.247 nan 8.190 nan 0.000 0.483 96 T N 1.627 116.211 114.554 0.050 0.000 2.944 96 T HA 0.368 4.713 4.350 -0.007 0.000 0.284 96 T C 0.930 175.681 174.700 0.084 0.000 1.010 96 T CA -0.749 61.375 62.100 0.040 0.000 1.025 96 T CB 1.658 70.547 68.868 0.034 0.000 1.079 96 T HN 0.580 nan 8.240 nan 0.000 0.516 97 K N 0.243 120.672 120.400 0.048 0.000 2.063 97 K HA -0.182 4.134 4.320 -0.007 0.000 0.208 97 K C 1.832 178.513 176.600 0.136 0.000 1.048 97 K CA 1.704 58.029 56.287 0.062 0.000 0.928 97 K CB -0.162 32.345 32.500 0.012 0.000 0.713 97 K HN 0.664 nan 8.250 nan 0.000 0.442 98 E N 0.330 120.589 120.200 0.098 0.000 2.051 98 E HA -0.163 4.182 4.350 -0.007 0.000 0.192 98 E C 1.827 178.504 176.600 0.128 0.000 0.991 98 E CA 1.535 57.994 56.400 0.099 0.000 0.799 98 E CB -0.294 29.442 29.700 0.061 0.000 0.748 98 E HN 0.439 nan 8.360 nan 0.000 0.449 99 A N 0.109 123.007 122.820 0.131 0.000 1.902 99 A HA -0.163 4.152 4.320 -0.007 0.000 0.217 99 A C 2.118 179.816 177.584 0.190 0.000 1.181 99 A CA 1.282 53.397 52.037 0.130 0.000 0.623 99 A CB -0.790 18.279 19.000 0.114 0.000 0.818 99 A HN 0.329 nan 8.150 nan 0.000 0.443 100 F N 1.281 121.307 119.950 0.126 0.000 2.075 100 F HA -0.185 4.337 4.527 -0.007 0.000 0.297 100 F C 1.850 177.801 175.800 0.250 0.000 1.113 100 F CA 2.197 60.327 58.000 0.218 0.000 1.218 100 F CB -0.275 38.816 39.000 0.153 0.000 0.984 100 F HN 0.231 nan 8.300 nan 0.000 0.472 101 D N 0.014 120.676 120.400 0.438 0.000 2.104 101 D HA -0.204 4.432 4.640 -0.007 0.000 0.194 101 D C 2.309 178.704 176.300 0.158 0.000 0.994 101 D CA 1.416 55.594 54.000 0.298 0.000 0.830 101 D CB -0.449 40.481 40.800 0.216 0.000 0.959 101 D HN 0.113 nan 8.370 nan 0.000 0.452 102 R N 0.832 121.402 120.500 0.116 0.000 2.073 102 R HA -0.042 4.294 4.340 -0.007 0.000 0.234 102 R C 2.212 178.524 176.300 0.020 0.000 1.134 102 R CA 1.535 57.673 56.100 0.065 0.000 0.952 102 R CB -0.650 29.680 30.300 0.052 0.000 0.850 102 R HN -0.011 nan 8.270 nan 0.000 0.433 103 S N -0.254 115.436 115.700 -0.016 0.000 2.359 103 S HA -0.109 4.356 4.470 -0.007 0.000 0.224 103 S C 1.712 176.145 174.600 -0.280 0.000 1.035 103 S CA 1.547 59.659 58.200 -0.146 0.000 1.018 103 S CB -0.405 62.675 63.200 -0.201 0.000 0.876 103 S HN 0.283 nan 8.310 nan 0.000 0.448 104 F N 2.172 121.976 119.950 -0.243 0.000 2.259 104 F HA -0.081 4.442 4.527 -0.007 0.000 0.298 104 F C 2.829 178.583 175.800 -0.077 0.000 1.088 104 F CA 1.107 58.976 58.000 -0.219 0.000 1.358 104 F CB -0.504 38.275 39.000 -0.367 0.000 1.040 104 F HN 0.241 nan 8.300 nan 0.000 0.505 105 S N -0.842 114.922 115.700 0.107 0.000 2.371 105 S HA -0.099 4.366 4.470 -0.007 0.000 0.224 105 S C 1.985 176.629 174.600 0.073 0.000 1.029 105 S CA 1.239 59.506 58.200 0.111 0.000 0.978 105 S CB -0.974 62.293 63.200 0.112 0.000 0.833 105 S HN 0.127 nan 8.310 nan 0.000 0.466 106 V N 3.137 123.064 119.914 0.023 0.000 2.302 106 V HA -0.048 4.067 4.120 -0.007 0.000 0.243 106 V C 2.242 178.320 176.094 -0.027 0.000 1.036 106 V CA 1.801 64.103 62.300 0.002 0.000 1.020 106 V CB -1.015 30.804 31.823 -0.007 0.000 0.657 106 V HN 0.417 nan 8.190 nan 0.000 0.453 107 N N -0.326 118.320 118.700 -0.091 0.000 2.309 107 N HA -0.058 4.678 4.740 -0.007 0.000 0.182 107 N C 1.308 176.752 175.510 -0.110 0.000 1.018 107 N CA 1.093 54.057 53.050 -0.142 0.000 0.876 107 N CB 0.118 38.438 38.487 -0.277 0.000 0.972 107 N HN 0.403 nan 8.380 nan 0.000 0.434 108 L N -0.954 120.243 121.223 -0.043 0.000 2.746 108 L HA 0.306 4.641 4.340 -0.007 0.000 0.230 108 L C 1.890 178.918 176.870 0.263 0.000 1.034 108 L CA 0.313 55.212 54.840 0.098 0.000 0.922 108 L CB -0.102 42.026 42.059 0.114 0.000 1.496 108 L HN -0.208 nan 8.230 nan 0.000 0.498 109 R N -0.269 120.355 120.500 0.207 0.000 2.096 109 R HA -0.137 4.198 4.340 -0.007 0.000 0.235 109 R C 2.222 178.686 176.300 0.274 0.000 1.127 109 R CA 1.696 57.944 56.100 0.246 0.000 0.968 109 R CB -0.116 30.314 30.300 0.217 0.000 0.861 109 R HN 0.613 nan 8.270 nan 0.000 0.440 110 S N -0.508 115.285 115.700 0.156 0.000 2.399 110 S HA -0.093 4.373 4.470 -0.007 0.000 0.231 110 S C 1.985 176.617 174.600 0.053 0.000 1.022 110 S CA 1.335 59.571 58.200 0.059 0.000 0.983 110 S CB -0.417 62.793 63.200 0.018 0.000 0.803 110 S HN 0.144 nan 8.310 nan 0.000 0.480 111 V N 0.716 120.691 119.914 0.103 0.000 2.427 111 V HA -0.071 4.045 4.120 -0.007 0.000 0.248 111 V C 2.216 178.355 176.094 0.074 0.000 1.051 111 V CA 1.704 64.036 62.300 0.053 0.000 1.048 111 V CB -1.072 30.767 31.823 0.025 0.000 0.666 111 V HN 0.399 nan 8.190 nan 0.000 0.456 112 F N 0.287 120.255 119.950 0.030 0.000 2.075 112 F HA -0.208 4.315 4.527 -0.007 0.000 0.297 112 F C 2.682 178.489 175.800 0.011 0.000 1.113 112 F CA 2.268 60.305 58.000 0.062 0.000 1.218 112 F CB -0.517 38.577 39.000 0.157 0.000 0.984 112 F HN 0.092 nan 8.300 nan 0.000 0.472 113 Q N 0.226 120.113 119.800 0.145 0.000 1.993 113 Q HA -0.181 4.155 4.340 -0.007 0.000 0.202 113 Q C 2.221 178.111 176.000 -0.183 0.000 0.984 113 Q CA 2.308 57.977 55.803 -0.225 0.000 0.837 113 Q CB -0.293 27.968 28.738 -0.796 0.000 0.902 113 Q HN 0.261 nan 8.270 nan 0.000 0.423 114 V N 0.490 120.320 119.914 -0.141 0.000 2.407 114 V HA -0.229 3.887 4.120 -0.007 0.000 0.248 114 V C 2.300 178.347 176.094 -0.080 0.000 1.055 114 V CA 1.902 64.132 62.300 -0.116 0.000 1.049 114 V CB -0.542 31.224 31.823 -0.094 0.000 0.662 114 V HN 0.318 nan 8.190 nan 0.000 0.455 115 S N -0.695 114.969 115.700 -0.061 0.000 2.382 115 S HA -0.237 4.228 4.470 -0.007 0.000 0.228 115 S C 1.994 176.566 174.600 -0.047 0.000 1.027 115 S CA 1.376 59.540 58.200 -0.060 0.000 0.991 115 S CB -0.272 62.880 63.200 -0.081 0.000 0.823 115 S HN 0.659 nan 8.310 nan 0.000 0.469 116 Q N 0.566 120.351 119.800 -0.025 0.000 2.050 116 Q HA -0.053 4.283 4.340 -0.007 0.000 0.202 116 Q C 2.272 178.256 176.000 -0.027 0.000 0.980 116 Q CA 1.330 57.131 55.803 -0.004 0.000 0.840 116 Q CB -0.298 28.469 28.738 0.048 0.000 0.898 116 Q HN 0.541 nan 8.270 nan 0.000 0.424 117 M N -0.199 119.372 119.600 -0.049 0.000 2.080 117 M HA -0.193 4.283 4.480 -0.007 0.000 0.260 117 M C 2.301 178.571 176.300 -0.050 0.000 1.068 117 M CA 1.279 56.546 55.300 -0.055 0.000 1.109 117 M CB -0.345 32.207 32.600 -0.080 0.000 1.342 117 M HN 0.064 nan 8.290 nan 0.000 0.405 118 V N 0.347 120.229 119.914 -0.053 0.000 2.295 118 V HA -0.246 3.870 4.120 -0.007 0.000 0.246 118 V C 2.626 178.692 176.094 -0.046 0.000 1.049 118 V CA 2.046 64.317 62.300 -0.049 0.000 1.024 118 V CB -1.170 30.622 31.823 -0.051 0.000 0.648 118 V HN 0.536 nan 8.190 nan 0.000 0.447 119 A N -0.196 122.596 122.820 -0.047 0.000 1.933 119 A HA -0.259 4.057 4.320 -0.007 0.000 0.218 119 A C 2.350 179.891 177.584 -0.071 0.000 1.175 119 A CA 2.062 54.067 52.037 -0.052 0.000 0.628 119 A CB -0.552 18.420 19.000 -0.047 0.000 0.814 119 A HN 0.488 nan 8.150 nan 0.000 0.444 120 R N -0.248 120.215 120.500 -0.062 0.000 2.081 120 R HA -0.187 4.148 4.340 -0.007 0.000 0.235 120 R C 1.913 178.177 176.300 -0.061 0.000 1.131 120 R CA 1.932 57.993 56.100 -0.066 0.000 0.960 120 R CB -0.367 29.908 30.300 -0.041 0.000 0.856 120 R HN 0.645 nan 8.270 nan 0.000 0.436 121 D N -0.498 119.873 120.400 -0.048 0.000 2.097 121 D HA -0.167 4.469 4.640 -0.007 0.000 0.197 121 D C 1.872 178.149 176.300 -0.038 0.000 0.984 121 D CA 1.585 55.562 54.000 -0.039 0.000 0.826 121 D CB 0.074 40.854 40.800 -0.034 0.000 0.973 121 D HN 0.195 nan 8.370 nan 0.000 0.460 122 M N -0.181 119.395 119.600 -0.040 0.000 2.108 122 M HA -0.122 4.353 4.480 -0.007 0.000 0.261 122 M C 2.227 178.505 176.300 -0.037 0.000 1.066 122 M CA 1.235 56.517 55.300 -0.030 0.000 1.107 122 M CB -0.253 32.332 32.600 -0.025 0.000 1.356 122 M HN 0.176 nan 8.290 nan 0.000 0.406 123 I N 0.168 120.693 120.570 -0.075 0.000 2.226 123 I HA -0.303 3.862 4.170 -0.007 0.000 0.245 123 I C 1.780 177.858 176.117 -0.065 0.000 1.100 123 I CA 1.528 62.762 61.300 -0.110 0.000 1.374 123 I CB -0.620 37.221 38.000 -0.265 0.000 1.057 123 I HN 0.403 nan 8.210 nan 0.000 0.413 124 N N 0.690 119.357 118.700 -0.055 0.000 2.104 124 N HA -0.185 4.551 4.740 -0.007 0.000 0.190 124 N C 1.799 177.298 175.510 -0.018 0.000 1.024 124 N CA 1.118 54.148 53.050 -0.033 0.000 0.853 124 N CB -0.101 38.368 38.487 -0.029 0.000 1.008 124 N HN 0.281 nan 8.380 nan 0.000 0.424 125 R N -0.204 120.286 120.500 -0.017 0.000 2.275 125 R HA 0.105 4.441 4.340 -0.007 0.000 0.199 125 R C 0.985 177.284 176.300 -0.001 0.000 0.989 125 R CA 0.554 56.649 56.100 -0.008 0.000 1.016 125 R CB 0.220 30.515 30.300 -0.008 0.000 0.918 125 R HN 0.242 nan 8.270 nan 0.000 0.473 126 G N 1.164 109.964 108.800 0.001 0.000 2.176 126 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.252 126 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.252 126 G C 0.153 175.063 174.900 0.016 0.000 1.024 126 G CA 0.289 45.398 45.100 0.014 0.000 0.755 126 G HN 0.271 nan 8.290 nan 0.000 0.507 127 V N -2.696 117.224 119.914 0.011 0.000 2.850 127 V HA 0.953 5.068 4.120 -0.007 0.000 0.315 127 V C -1.347 174.757 176.094 0.017 0.000 1.064 127 V CA -2.186 60.121 62.300 0.012 0.000 0.979 127 V CB 1.906 33.733 31.823 0.006 0.000 1.039 127 V HN 0.163 nan 8.190 nan 0.000 0.452 128 P HA 0.607 nan 4.420 nan 0.000 0.276 128 P C -0.188 177.119 177.300 0.012 0.000 1.261 128 P CA 0.083 63.193 63.100 0.017 0.000 0.800 128 P CB 1.522 33.229 31.700 0.012 0.000 1.066 129 G N -1.230 107.575 108.800 0.009 0.000 2.692 129 G HA2 0.492 4.448 3.960 -0.007 0.000 0.291 129 G HA3 0.492 4.448 3.960 -0.007 0.000 0.291 129 G C -1.767 173.129 174.900 -0.006 0.000 1.423 129 G CA -0.439 44.661 45.100 -0.000 0.000 0.843 129 G HN 0.514 nan 8.290 nan 0.000 0.486 130 S N -0.426 115.265 115.700 -0.014 0.000 2.672 130 S HA 0.706 5.172 4.470 -0.007 0.000 0.291 130 S C -0.901 173.679 174.600 -0.034 0.000 1.145 130 S CA -0.598 57.589 58.200 -0.021 0.000 1.013 130 S CB 0.581 63.772 63.200 -0.015 0.000 1.017 130 S HN 0.492 nan 8.310 nan 0.000 0.487 131 I N 4.314 124.863 120.570 -0.034 0.000 2.465 131 I HA 0.519 4.685 4.170 -0.007 0.000 0.291 131 I C -0.879 175.216 176.117 -0.037 0.000 1.014 131 I CA -0.907 60.368 61.300 -0.042 0.000 1.093 131 I CB 2.152 40.124 38.000 -0.046 0.000 1.267 131 I HN 0.291 nan 8.210 nan 0.000 0.431 132 V N 5.664 125.554 119.914 -0.039 0.000 2.409 132 V HA 0.386 4.502 4.120 -0.007 0.000 0.291 132 V C -0.430 175.643 176.094 -0.034 0.000 1.020 132 V CA -0.771 61.513 62.300 -0.028 0.000 0.848 132 V CB 1.746 33.558 31.823 -0.019 0.000 0.990 132 V HN 0.609 nan 8.190 nan 0.000 0.430 133 N N 3.391 122.072 118.700 -0.032 0.000 2.437 133 N HA 0.354 5.090 4.740 -0.007 0.000 0.259 133 N C -0.465 175.025 175.510 -0.034 0.000 0.983 133 N CA -0.310 52.715 53.050 -0.042 0.000 0.937 133 N CB 2.049 40.504 38.487 -0.053 0.000 1.122 133 N HN 0.399 nan 8.380 nan 0.000 0.499 134 V N 1.674 121.566 119.914 -0.036 0.000 2.397 134 V HA 0.112 4.228 4.120 -0.007 0.000 0.262 134 V C 1.097 177.160 176.094 -0.051 0.000 1.047 134 V CA 0.088 62.371 62.300 -0.029 0.000 1.003 134 V CB 0.388 32.198 31.823 -0.022 0.000 1.037 134 V HN 0.628 nan 8.190 nan 0.000 0.480 135 S N 3.660 119.331 115.700 -0.048 0.000 2.626 135 S HA 0.761 5.226 4.470 -0.007 0.000 0.243 135 S C 0.156 174.713 174.600 -0.072 0.000 1.116 135 S CA 0.202 58.348 58.200 -0.090 0.000 1.089 135 S CB 1.610 64.762 63.200 -0.079 0.000 1.180 135 S HN 0.818 nan 8.310 nan 0.000 0.523 136 S N -1.043 114.612 115.700 -0.075 0.000 2.587 136 S HA 0.279 4.744 4.470 -0.007 0.000 0.269 136 S C 0.523 175.129 174.600 0.009 0.000 1.154 136 S CA -0.047 58.136 58.200 -0.027 0.000 0.824 136 S CB 0.812 63.991 63.200 -0.034 0.000 1.118 136 S HN 0.767 nan 8.310 nan 0.000 0.462 137 M N 2.293 121.929 119.600 0.060 0.000 2.374 137 M HA 0.086 4.562 4.480 -0.007 0.000 0.264 137 M C 1.434 177.801 176.300 0.112 0.000 1.067 137 M CA 2.132 57.518 55.300 0.143 0.000 1.103 137 M CB -0.838 31.844 32.600 0.138 0.000 1.402 137 M HN 0.497 nan 8.290 nan 0.000 0.444 138 V N -1.534 118.400 119.914 0.033 0.000 3.541 138 V HA 0.218 4.333 4.120 -0.007 0.000 0.272 138 V C 2.105 178.162 176.094 -0.063 0.000 1.215 138 V CA 0.942 63.263 62.300 0.035 0.000 1.176 138 V CB -1.694 30.164 31.823 0.058 0.000 0.854 138 V HN 0.483 nan 8.190 nan 0.000 0.496 139 A N -0.379 122.327 122.820 -0.190 0.000 2.169 139 A HA 0.102 4.418 4.320 -0.007 0.000 0.212 139 A C 1.757 179.046 177.584 -0.491 0.000 1.153 139 A CA 1.420 53.235 52.037 -0.371 0.000 0.756 139 A CB -0.528 18.168 19.000 -0.505 0.000 0.813 139 A HN 0.791 nan 8.150 nan 0.000 0.471 140 H N -2.189 116.911 119.070 0.050 0.000 2.735 140 H HA 0.286 4.839 4.556 -0.006 0.000 0.250 140 H C 0.331 175.717 175.328 0.097 0.000 0.948 140 H CA 0.455 56.544 56.048 0.067 0.000 1.137 140 H CB 0.714 30.518 29.762 0.070 0.000 1.440 140 H HN 0.333 nan 8.280 nan 0.000 0.444 141 V N 0.379 120.436 119.914 0.238 0.000 2.815 141 V HA 0.552 4.668 4.120 -0.007 0.000 0.314 141 V C 0.525 176.756 176.094 0.227 0.000 1.064 141 V CA -0.821 61.627 62.300 0.247 0.000 0.952 141 V CB 1.813 33.857 31.823 0.368 0.000 1.020 141 V HN 0.326 nan 8.190 nan 0.000 0.439 142 T N 0.260 114.945 114.554 0.220 0.000 2.868 142 T HA 0.672 5.017 4.350 -0.007 0.000 0.292 142 T C -0.866 174.025 174.700 0.318 0.000 1.028 142 T CA -0.124 62.107 62.100 0.217 0.000 1.059 142 T CB 1.052 70.010 68.868 0.150 0.000 0.991 142 T HN 1.021 nan 8.240 nan 0.000 0.531 143 F N 2.536 122.551 119.950 0.108 0.000 2.605 143 F HA 0.442 4.964 4.527 -0.009 0.000 0.320 143 F C -2.483 173.357 175.800 0.067 0.000 1.159 143 F CA -2.151 55.919 58.000 0.117 0.000 0.999 143 F CB 1.853 40.913 39.000 0.099 0.000 1.258 143 F HN 0.506 nan 8.300 nan 0.000 0.464 144 P HA 0.074 nan 4.420 nan 0.000 0.264 144 P C -0.574 176.778 177.300 0.086 0.000 1.183 144 P CA 0.709 63.791 63.100 -0.030 0.000 0.763 144 P CB 0.442 31.959 31.700 -0.304 0.000 0.807 145 N N -0.427 118.318 118.700 0.075 0.000 2.863 145 N HA -0.195 4.541 4.740 -0.007 0.000 0.245 145 N C -0.055 175.523 175.510 0.114 0.000 1.001 145 N CA 0.175 53.272 53.050 0.078 0.000 0.901 145 N CB -1.144 37.354 38.487 0.019 0.000 1.124 145 N HN 0.258 nan 8.380 nan 0.000 0.582 146 L N 0.467 121.794 121.223 0.173 0.000 3.110 146 L HA 0.409 4.745 4.340 -0.007 0.000 0.266 146 L C 1.307 178.289 176.870 0.188 0.000 1.257 146 L CA 0.027 54.963 54.840 0.159 0.000 1.038 146 L CB 0.140 42.282 42.059 0.140 0.000 1.395 146 L HN 0.285 nan 8.230 nan 0.000 0.566 147 I N -0.667 120.014 120.570 0.184 0.000 2.208 147 I HA -0.349 3.817 4.170 -0.007 0.000 0.245 147 I C 1.972 178.203 176.117 0.191 0.000 1.097 147 I CA 1.653 63.065 61.300 0.187 0.000 1.363 147 I CB 0.340 38.477 38.000 0.228 0.000 1.051 147 I HN 0.342 nan 8.210 nan 0.000 0.413 148 T N -0.295 114.380 114.554 0.201 0.000 2.737 148 T HA -0.240 4.105 4.350 -0.007 0.000 0.265 148 T C 1.633 176.354 174.700 0.035 0.000 1.038 148 T CA 1.732 63.938 62.100 0.176 0.000 1.144 148 T CB -0.589 68.386 68.868 0.179 0.000 0.866 148 T HN 0.501 nan 8.240 nan 0.000 0.434 149 Y N 2.138 122.386 120.300 -0.086 0.000 2.145 149 Y HA -0.177 4.368 4.550 -0.008 0.000 0.286 149 Y C 2.657 178.464 175.900 -0.155 0.000 1.145 149 Y CA 1.467 59.468 58.100 -0.165 0.000 1.148 149 Y CB -0.523 37.853 38.460 -0.140 0.000 0.981 149 Y HN 0.092 nan 8.280 nan 0.000 0.507 150 S N -0.387 115.322 115.700 0.015 0.000 2.370 150 S HA -0.226 4.239 4.470 -0.007 0.000 0.226 150 S C 2.158 176.690 174.600 -0.113 0.000 1.033 150 S CA 1.480 59.643 58.200 -0.061 0.000 1.011 150 S CB -0.547 62.695 63.200 0.069 0.000 0.852 150 S HN 0.532 nan 8.310 nan 0.000 0.457 151 S N 1.049 116.732 115.700 -0.029 0.000 2.382 151 S HA -0.128 4.338 4.470 -0.007 0.000 0.228 151 S C 2.397 176.968 174.600 -0.048 0.000 1.027 151 S CA 1.652 59.890 58.200 0.063 0.000 0.991 151 S CB -0.667 62.705 63.200 0.286 0.000 0.823 151 S HN 0.885 nan 8.310 nan 0.000 0.469 152 T N 0.287 114.596 114.554 -0.409 0.000 2.867 152 T HA 0.004 4.349 4.350 -0.007 0.000 0.268 152 T C 1.660 176.138 174.700 -0.370 0.000 1.057 152 T CA 0.783 62.496 62.100 -0.644 0.000 1.136 152 T CB -0.155 68.149 68.868 -0.941 0.000 0.874 152 T HN 0.117 nan 8.240 nan 0.000 0.466 153 K N 1.268 121.428 120.400 -0.399 0.000 2.116 153 K HA 0.186 4.502 4.320 -0.007 0.000 0.203 153 K C 2.663 179.137 176.600 -0.211 0.000 1.052 153 K CA 1.235 57.321 56.287 -0.335 0.000 0.952 153 K CB -1.200 31.047 32.500 -0.422 0.000 0.729 153 K HN 0.531 nan 8.250 nan 0.000 0.446 154 G N 1.339 110.043 108.800 -0.160 0.000 2.422 154 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.218 154 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.218 154 G C 1.696 176.576 174.900 -0.033 0.000 1.146 154 G CA 1.141 46.181 45.100 -0.100 0.000 0.769 154 G HN 0.365 nan 8.290 nan 0.000 0.547 155 A N 0.411 123.241 122.820 0.017 0.000 1.930 155 A HA 0.070 4.386 4.320 -0.007 0.000 0.217 155 A C 2.313 179.922 177.584 0.042 0.000 1.175 155 A CA 1.755 53.844 52.037 0.087 0.000 0.627 155 A CB -0.356 18.769 19.000 0.208 0.000 0.815 155 A HN 0.407 nan 8.150 nan 0.000 0.443 156 M N -0.364 119.221 119.600 -0.026 0.000 2.213 156 M HA -0.141 4.335 4.480 -0.007 0.000 0.263 156 M C 1.946 178.218 176.300 -0.046 0.000 1.062 156 M CA 2.013 57.283 55.300 -0.050 0.000 1.105 156 M CB -0.341 32.199 32.600 -0.101 0.000 1.385 156 M HN 0.440 nan 8.290 nan 0.000 0.417 157 T N 0.765 115.288 114.554 -0.051 0.000 2.684 157 T HA -0.164 4.181 4.350 -0.007 0.000 0.267 157 T C 1.729 176.431 174.700 0.002 0.000 1.036 157 T CA 1.485 63.572 62.100 -0.022 0.000 1.148 157 T CB -0.128 68.723 68.868 -0.029 0.000 0.863 157 T HN 0.347 nan 8.240 nan 0.000 0.436 158 M N 0.597 120.204 119.600 0.012 0.000 2.254 158 M HA 0.166 4.641 4.480 -0.007 0.000 0.265 158 M C 2.227 178.527 176.300 0.001 0.000 1.066 158 M CA 0.823 56.136 55.300 0.022 0.000 1.123 158 M CB -1.297 31.330 32.600 0.045 0.000 1.388 158 M HN 0.227 nan 8.290 nan 0.000 0.425 159 L N -0.279 120.934 121.223 -0.017 0.000 2.012 159 L HA -0.261 4.075 4.340 -0.007 0.000 0.210 159 L C 2.058 178.860 176.870 -0.114 0.000 1.073 159 L CA 1.585 56.361 54.840 -0.107 0.000 0.748 159 L CB -0.464 41.506 42.059 -0.148 0.000 0.891 159 L HN 0.282 nan 8.230 nan 0.000 0.431 160 T N -0.305 114.207 114.554 -0.071 0.000 2.674 160 T HA -0.211 4.134 4.350 -0.007 0.000 0.265 160 T C 1.848 176.528 174.700 -0.032 0.000 1.039 160 T CA 1.452 63.520 62.100 -0.053 0.000 1.150 160 T CB -0.082 68.768 68.868 -0.029 0.000 0.864 160 T HN 0.321 nan 8.240 nan 0.000 0.427 161 K N 1.153 121.545 120.400 -0.013 0.000 2.009 161 K HA -0.021 4.295 4.320 -0.007 0.000 0.210 161 K C 2.720 179.315 176.600 -0.009 0.000 1.049 161 K CA 1.335 57.621 56.287 -0.002 0.000 0.929 161 K CB -0.387 32.121 32.500 0.012 0.000 0.714 161 K HN 0.288 nan 8.250 nan 0.000 0.440 162 A N 1.337 124.149 122.820 -0.014 0.000 1.933 162 A HA -0.169 4.146 4.320 -0.007 0.000 0.218 162 A C 2.162 179.730 177.584 -0.026 0.000 1.175 162 A CA 1.570 53.600 52.037 -0.012 0.000 0.628 162 A CB -0.467 18.530 19.000 -0.004 0.000 0.814 162 A HN 0.206 nan 8.150 nan 0.000 0.444 163 M N -0.694 118.872 119.600 -0.057 0.000 2.132 163 M HA -0.133 4.343 4.480 -0.007 0.000 0.263 163 M C 2.556 178.841 176.300 -0.025 0.000 1.065 163 M CA 1.394 56.659 55.300 -0.059 0.000 1.122 163 M CB -0.394 32.147 32.600 -0.098 0.000 1.365 163 M HN 0.483 nan 8.290 nan 0.000 0.411 164 A N 0.210 123.017 122.820 -0.022 0.000 1.908 164 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 164 A C 2.223 179.805 177.584 -0.004 0.000 1.181 164 A CA 1.602 53.633 52.037 -0.010 0.000 0.627 164 A CB -0.699 18.296 19.000 -0.008 0.000 0.818 164 A HN 0.500 nan 8.150 nan 0.000 0.445 165 M N -0.068 119.530 119.600 -0.003 0.000 2.099 165 M HA -0.131 4.344 4.480 -0.007 0.000 0.262 165 M C 1.702 178.004 176.300 0.002 0.000 1.067 165 M CA 2.085 57.385 55.300 -0.001 0.000 1.124 165 M CB -0.812 31.790 32.600 0.003 0.000 1.353 165 M HN 0.568 nan 8.290 nan 0.000 0.410 166 E N -0.210 119.998 120.200 0.014 0.000 2.158 166 E HA -0.060 4.285 4.350 -0.007 0.000 0.191 166 E C 1.935 178.580 176.600 0.075 0.000 0.982 166 E CA 0.837 57.259 56.400 0.036 0.000 0.823 166 E CB 0.094 29.819 29.700 0.043 0.000 0.766 166 E HN 0.512 nan 8.360 nan 0.000 0.468 167 L N -0.216 121.049 121.223 0.071 0.000 2.554 167 L HA 0.186 4.522 4.340 -0.007 0.000 0.225 167 L C 2.319 179.234 176.870 0.076 0.000 1.104 167 L CA 0.123 55.046 54.840 0.138 0.000 0.866 167 L CB -0.039 42.070 42.059 0.084 0.000 1.047 167 L HN 0.143 nan 8.230 nan 0.000 0.468 168 G N 1.884 110.690 108.800 0.010 0.000 2.469 168 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.219 168 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.219 168 G C -0.718 174.145 174.900 -0.062 0.000 1.150 168 G CA 0.736 45.825 45.100 -0.018 0.000 0.763 168 G HN 0.317 nan 8.290 nan 0.000 0.561 169 P HA 0.029 nan 4.420 nan 0.000 0.230 169 P C 0.448 177.562 177.300 -0.309 0.000 1.158 169 P CA 0.815 63.770 63.100 -0.241 0.000 0.769 169 P CB 0.004 31.511 31.700 -0.322 0.000 0.807 170 H N -1.078 117.989 119.070 -0.006 0.000 2.517 170 H HA 0.266 4.817 4.556 -0.007 0.000 0.282 170 H C 0.290 175.613 175.328 -0.008 0.000 1.023 170 H CA -0.184 55.861 56.048 -0.006 0.000 1.169 170 H CB -0.187 29.572 29.762 -0.006 0.000 1.454 170 H HN -0.107 nan 8.280 nan 0.000 0.556 171 K N 0.298 120.725 120.400 0.044 0.000 3.160 171 K HA -0.177 4.139 4.320 -0.007 0.000 0.280 171 K C -0.793 175.825 176.600 0.030 0.000 1.154 171 K CA 0.486 56.788 56.287 0.026 0.000 0.822 171 K CB -1.625 30.888 32.500 0.022 0.000 1.239 171 K HN 0.396 nan 8.250 nan 0.000 0.489 172 I N 1.575 122.171 120.570 0.043 0.000 2.336 172 I HA 0.211 4.376 4.170 -0.007 0.000 0.292 172 I C 0.554 176.677 176.117 0.009 0.000 0.991 172 I CA -0.610 60.706 61.300 0.027 0.000 1.227 172 I CB 1.203 39.225 38.000 0.036 0.000 1.366 172 I HN 0.027 nan 8.210 nan 0.000 0.466 173 R N 5.002 125.499 120.500 -0.004 0.000 2.486 173 R HA 0.753 5.088 4.340 -0.007 0.000 0.286 173 R C -1.176 175.114 176.300 -0.016 0.000 0.999 173 R CA -0.814 55.279 56.100 -0.012 0.000 0.993 173 R CB 2.059 32.347 30.300 -0.020 0.000 1.084 173 R HN 0.335 nan 8.270 nan 0.000 0.487 174 V N 2.857 122.761 119.914 -0.016 0.000 2.569 174 V HA 0.406 4.521 4.120 -0.007 0.000 0.301 174 V C -0.549 175.536 176.094 -0.014 0.000 1.044 174 V CA -0.932 61.354 62.300 -0.023 0.000 0.874 174 V CB 1.717 33.520 31.823 -0.033 0.000 1.002 174 V HN 0.807 nan 8.190 nan 0.000 0.424 175 N N 1.669 120.362 118.700 -0.011 0.000 2.647 175 N HA 0.695 5.431 4.740 -0.007 0.000 0.266 175 N C -0.966 174.547 175.510 0.005 0.000 1.373 175 N CA -0.505 52.549 53.050 0.006 0.000 0.807 175 N CB 2.590 41.089 38.487 0.020 0.000 1.513 175 N HN 0.773 nan 8.380 nan 0.000 0.505 176 S N -1.232 114.481 115.700 0.022 0.000 2.599 176 S HA 0.742 5.207 4.470 -0.007 0.000 0.294 176 S C -0.566 174.059 174.600 0.041 0.000 1.094 176 S CA -0.707 57.504 58.200 0.019 0.000 0.931 176 S CB 1.392 64.599 63.200 0.012 0.000 1.093 176 S HN 0.366 nan 8.310 nan 0.000 0.488 177 V N -0.176 119.759 119.914 0.035 0.000 2.495 177 V HA 0.637 4.752 4.120 -0.007 0.000 0.298 177 V C -0.721 175.399 176.094 0.044 0.000 1.031 177 V CA -0.807 61.522 62.300 0.049 0.000 0.871 177 V CB 1.303 33.154 31.823 0.047 0.000 0.988 177 V HN 0.945 nan 8.190 nan 0.000 0.432 178 N N 4.969 123.709 118.700 0.066 0.000 2.776 178 N HA 0.417 5.152 4.740 -0.007 0.000 0.245 178 N C -2.954 172.603 175.510 0.078 0.000 1.121 178 N CA -0.974 52.120 53.050 0.075 0.000 0.852 178 N CB 2.320 40.888 38.487 0.136 0.000 1.142 178 N HN 0.500 nan 8.380 nan 0.000 0.514 179 P HA 0.177 nan 4.420 nan 0.000 0.282 179 P C 0.439 177.769 177.300 0.050 0.000 1.259 179 P CA -0.206 62.928 63.100 0.056 0.000 0.826 179 P CB 1.158 32.877 31.700 0.032 0.000 1.064 180 T N 0.006 114.607 114.554 0.078 0.000 2.914 180 T HA 0.221 4.567 4.350 -0.007 0.000 0.313 180 T C -0.051 174.628 174.700 -0.035 0.000 1.137 180 T CA -0.628 61.519 62.100 0.077 0.000 0.946 180 T CB 0.110 69.155 68.868 0.296 0.000 1.558 180 T HN 0.036 nan 8.240 nan 0.000 0.565 181 V N 1.946 121.775 119.914 -0.141 0.000 2.599 181 V HA 0.252 4.367 4.120 -0.007 0.000 0.300 181 V C -0.050 175.905 176.094 -0.231 0.000 1.034 181 V CA 0.044 62.139 62.300 -0.341 0.000 1.115 181 V CB 0.691 32.014 31.823 -0.833 0.000 0.934 181 V HN 0.568 nan 8.190 nan 0.000 0.485 182 V N 5.998 125.812 119.914 -0.166 0.000 2.487 182 V HA 0.287 4.403 4.120 -0.007 0.000 0.298 182 V C 0.138 176.180 176.094 -0.087 0.000 1.028 182 V CA -0.757 61.501 62.300 -0.070 0.000 0.860 182 V CB 1.890 33.691 31.823 -0.037 0.000 0.991 182 V HN 0.569 nan 8.190 nan 0.000 0.427 183 L N 5.186 126.388 121.223 -0.036 0.000 2.858 183 L HA 0.115 4.451 4.340 -0.007 0.000 0.243 183 L C 1.331 178.186 176.870 -0.025 0.000 1.416 183 L CA 0.709 55.532 54.840 -0.028 0.000 1.182 183 L CB -1.815 40.261 42.059 0.029 0.000 1.564 183 L HN 0.960 nan 8.230 nan 0.000 0.436 184 T N -4.733 109.795 114.554 -0.043 0.000 2.865 184 T HA 0.183 4.529 4.350 -0.007 0.000 0.302 184 T C 1.121 175.795 174.700 -0.043 0.000 1.078 184 T CA -0.653 61.425 62.100 -0.036 0.000 0.942 184 T CB 1.199 70.043 68.868 -0.041 0.000 1.387 184 T HN 0.129 nan 8.240 nan 0.000 0.557 185 D N -0.391 119.984 120.400 -0.040 0.000 2.178 185 D HA -0.079 4.557 4.640 -0.007 0.000 0.201 185 D C 1.859 178.121 176.300 -0.063 0.000 0.980 185 D CA 1.002 54.977 54.000 -0.042 0.000 0.842 185 D CB -0.294 40.484 40.800 -0.036 0.000 0.948 185 D HN 0.534 nan 8.370 nan 0.000 0.472 186 M N 0.171 119.721 119.600 -0.082 0.000 2.123 186 M HA -0.048 4.428 4.480 -0.007 0.000 0.263 186 M C 2.051 178.261 176.300 -0.150 0.000 1.069 186 M CA 1.846 57.071 55.300 -0.125 0.000 1.133 186 M CB -0.134 32.382 32.600 -0.139 0.000 1.356 186 M HN 0.001 nan 8.290 nan 0.000 0.415 187 G N 0.454 109.171 108.800 -0.139 0.000 2.418 187 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.217 187 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.217 187 G C 1.516 176.343 174.900 -0.120 0.000 1.158 187 G CA 0.906 45.904 45.100 -0.170 0.000 0.771 187 G HN 0.438 nan 8.290 nan 0.000 0.545 188 K N 0.848 121.203 120.400 -0.074 0.000 2.020 188 K HA -0.170 4.145 4.320 -0.007 0.000 0.212 188 K C 2.585 179.174 176.600 -0.018 0.000 1.050 188 K CA 1.925 58.193 56.287 -0.032 0.000 0.929 188 K CB -0.152 32.336 32.500 -0.020 0.000 0.714 188 K HN 0.490 nan 8.250 nan 0.000 0.443 189 K N 0.381 120.758 120.400 -0.038 0.000 2.057 189 K HA -0.071 4.245 4.320 -0.007 0.000 0.206 189 K C 1.833 178.425 176.600 -0.013 0.000 1.050 189 K CA 1.304 57.574 56.287 -0.029 0.000 0.935 189 K CB -0.493 31.976 32.500 -0.052 0.000 0.715 189 K HN -0.129 nan 8.250 nan 0.000 0.439 190 V N 1.690 121.578 119.914 -0.043 0.000 2.759 190 V HA -0.132 3.984 4.120 -0.007 0.000 0.256 190 V C 1.491 177.716 176.094 0.219 0.000 1.080 190 V CA 1.830 64.135 62.300 0.009 0.000 1.101 190 V CB -0.141 31.577 31.823 -0.174 0.000 0.698 190 V HN 0.691 nan 8.190 nan 0.000 0.477 191 S N -1.197 114.599 115.700 0.160 0.000 2.711 191 S HA 0.449 4.915 4.470 -0.007 0.000 0.247 191 S C 1.297 176.015 174.600 0.196 0.000 1.079 191 S CA 0.262 58.618 58.200 0.261 0.000 1.050 191 S CB 0.910 64.156 63.200 0.078 0.000 0.885 191 S HN 0.357 nan 8.310 nan 0.000 0.498 192 A N 1.404 124.310 122.820 0.143 0.000 2.019 192 A HA -0.024 4.292 4.320 -0.007 0.000 0.219 192 A C 1.148 178.803 177.584 0.119 0.000 1.164 192 A CA 1.074 53.170 52.037 0.099 0.000 0.644 192 A CB -0.433 18.601 19.000 0.057 0.000 0.805 192 A HN 0.606 nan 8.150 nan 0.000 0.449 193 D N -0.530 119.972 120.400 0.170 0.000 2.358 193 D HA 0.199 4.834 4.640 -0.007 0.000 0.258 193 D C -1.702 174.718 176.300 0.200 0.000 1.223 193 D CA -1.894 52.208 54.000 0.169 0.000 0.886 193 D CB 1.200 42.104 40.800 0.173 0.000 1.120 193 D HN 0.023 nan 8.370 nan 0.000 0.482 194 P HA -0.119 nan 4.420 nan 0.000 0.214 194 P C 1.147 178.509 177.300 0.103 0.000 1.163 194 P CA 0.773 63.935 63.100 0.104 0.000 0.883 194 P CB 0.427 32.170 31.700 0.071 0.000 0.788 195 E N -1.334 118.932 120.200 0.110 0.000 2.077 195 E HA -0.168 4.178 4.350 -0.007 0.000 0.193 195 E C 1.848 178.530 176.600 0.136 0.000 0.989 195 E CA 0.924 57.384 56.400 0.101 0.000 0.800 195 E CB -0.937 28.819 29.700 0.093 0.000 0.746 195 E HN 0.196 nan 8.360 nan 0.000 0.452 196 F N 1.348 121.319 119.950 0.036 0.000 2.102 196 F HA -0.164 4.360 4.527 -0.005 0.000 0.298 196 F C 2.154 178.001 175.800 0.078 0.000 1.105 196 F CA 1.615 59.633 58.000 0.031 0.000 1.239 196 F CB -0.640 38.363 39.000 0.005 0.000 0.991 196 F HN -0.010 nan 8.300 nan 0.000 0.474 197 A N 0.773 123.566 122.820 -0.046 0.000 1.908 197 A HA -0.225 4.090 4.320 -0.007 0.000 0.218 197 A C 2.475 180.055 177.584 -0.008 0.000 1.181 197 A CA 1.825 53.843 52.037 -0.031 0.000 0.627 197 A CB -0.945 18.146 19.000 0.152 0.000 0.818 197 A HN 0.489 nan 8.150 nan 0.000 0.445 198 R N -0.026 120.468 120.500 -0.010 0.000 2.073 198 R HA -0.180 4.155 4.340 -0.007 0.000 0.234 198 R C 2.374 178.646 176.300 -0.047 0.000 1.134 198 R CA 1.874 57.955 56.100 -0.032 0.000 0.952 198 R CB -0.238 30.057 30.300 -0.007 0.000 0.850 198 R HN 0.495 nan 8.270 nan 0.000 0.433 199 K N 1.095 121.469 120.400 -0.044 0.000 2.097 199 K HA -0.141 4.174 4.320 -0.007 0.000 0.205 199 K C 1.977 178.556 176.600 -0.036 0.000 1.050 199 K CA 1.249 57.518 56.287 -0.029 0.000 0.938 199 K CB -0.435 32.069 32.500 0.008 0.000 0.718 199 K HN 0.350 nan 8.250 nan 0.000 0.442 200 L N 1.115 122.255 121.223 -0.137 0.000 2.027 200 L HA -0.176 4.159 4.340 -0.007 0.000 0.206 200 L C 2.733 179.783 176.870 0.300 0.000 1.074 200 L CA 1.751 56.584 54.840 -0.012 0.000 0.745 200 L CB -0.331 41.571 42.059 -0.263 0.000 0.898 200 L HN 0.221 nan 8.230 nan 0.000 0.433 201 K N 0.434 120.882 120.400 0.080 0.000 2.026 201 K HA -0.276 4.039 4.320 -0.007 0.000 0.208 201 K C 1.973 178.570 176.600 -0.006 0.000 1.048 201 K CA 1.856 58.017 56.287 -0.209 0.000 0.929 201 K CB -0.186 31.999 32.500 -0.524 0.000 0.713 201 K HN 0.278 nan 8.250 nan 0.000 0.439 202 E N -0.003 120.196 120.200 -0.002 0.000 2.204 202 E HA -0.222 4.123 4.350 -0.007 0.000 0.195 202 E C 2.015 178.645 176.600 0.049 0.000 0.990 202 E CA 0.897 57.302 56.400 0.007 0.000 0.821 202 E CB -0.004 29.690 29.700 -0.010 0.000 0.750 202 E HN 0.277 nan 8.360 nan 0.000 0.477 203 R N -0.316 120.243 120.500 0.098 0.000 2.193 203 R HA -0.045 4.290 4.340 -0.007 0.000 0.213 203 R C 0.017 176.326 176.300 0.015 0.000 1.055 203 R CA 0.295 56.413 56.100 0.031 0.000 0.995 203 R CB -0.038 30.269 30.300 0.012 0.000 0.893 203 R HN 0.150 nan 8.270 nan 0.000 0.459 204 H N 0.691 119.817 119.070 0.092 0.000 2.848 204 H HA 0.076 4.626 4.556 -0.010 0.000 0.317 204 H C -1.771 173.573 175.328 0.026 0.000 1.046 204 H CA -1.631 54.488 56.048 0.118 0.000 1.470 204 H CB 1.385 31.238 29.762 0.152 0.000 1.483 204 H HN 0.037 nan 8.280 nan 0.000 0.548 205 P HA -0.186 nan 4.420 nan 0.000 0.216 205 P C 1.023 178.355 177.300 0.054 0.000 1.153 205 P CA 0.909 64.036 63.100 0.045 0.000 0.858 205 P CB 0.310 32.024 31.700 0.023 0.000 0.789 206 L N -1.338 119.937 121.223 0.086 0.000 2.610 206 L HA 0.089 4.424 4.340 -0.007 0.000 0.232 206 L C 0.606 177.486 176.870 0.015 0.000 1.149 206 L CA 0.906 55.775 54.840 0.049 0.000 0.872 206 L CB -1.141 40.953 42.059 0.059 0.000 0.992 206 L HN -0.026 nan 8.230 nan 0.000 0.447 207 R N 0.668 121.184 120.500 0.027 0.000 3.416 207 R HA -0.214 4.122 4.340 -0.007 0.000 0.263 207 R C 0.054 176.256 176.300 -0.164 0.000 1.053 207 R CA 0.880 56.950 56.100 -0.050 0.000 0.705 207 R CB -2.270 28.000 30.300 -0.051 0.000 1.124 207 R HN 0.654 nan 8.270 nan 0.000 0.444 208 K N -2.386 117.876 120.400 -0.230 0.000 2.615 208 K HA 0.568 4.884 4.320 -0.007 0.000 0.291 208 K C -0.993 175.353 176.600 -0.423 0.000 1.017 208 K CA -1.002 55.073 56.287 -0.352 0.000 0.882 208 K CB 0.948 33.354 32.500 -0.156 0.000 1.522 208 K HN -0.191 nan 8.250 nan 0.000 0.412 209 F N 0.828 120.644 119.950 -0.223 0.000 2.411 209 F HA 0.648 5.172 4.527 -0.005 0.000 0.324 209 F C 0.669 176.405 175.800 -0.106 0.000 1.086 209 F CA -0.893 56.968 58.000 -0.231 0.000 1.028 209 F CB 1.498 40.399 39.000 -0.164 0.000 1.284 209 F HN 0.797 nan 8.300 nan 0.000 0.501 210 A N 0.762 123.673 122.820 0.151 0.000 2.322 210 A HA 0.468 4.784 4.320 -0.007 0.000 0.269 210 A C -0.008 177.617 177.584 0.068 0.000 1.094 210 A CA -0.517 51.572 52.037 0.087 0.000 0.807 210 A CB 0.162 19.208 19.000 0.076 0.000 1.047 210 A HN 0.616 nan 8.150 nan 0.000 0.487 211 E N 0.843 121.071 120.200 0.048 0.000 2.283 211 E HA 0.244 4.590 4.350 -0.007 0.000 0.267 211 E C 1.291 177.907 176.600 0.027 0.000 1.045 211 E CA -0.577 55.845 56.400 0.036 0.000 0.884 211 E CB 1.395 31.112 29.700 0.028 0.000 1.106 211 E HN 0.305 nan 8.360 nan 0.000 0.408 212 V N 1.512 121.439 119.914 0.020 0.000 2.392 212 V HA -0.272 3.843 4.120 -0.007 0.000 0.249 212 V C 2.274 178.380 176.094 0.021 0.000 1.059 212 V CA 2.196 64.505 62.300 0.015 0.000 1.051 212 V CB -0.397 31.432 31.823 0.010 0.000 0.658 212 V HN 0.726 nan 8.190 nan 0.000 0.455 213 E N -0.116 120.097 120.200 0.023 0.000 2.118 213 E HA -0.265 4.081 4.350 -0.007 0.000 0.195 213 E C 1.822 178.440 176.600 0.030 0.000 0.992 213 E CA 1.481 57.896 56.400 0.026 0.000 0.804 213 E CB -0.040 29.674 29.700 0.024 0.000 0.741 213 E HN 0.642 nan 8.360 nan 0.000 0.458 214 D N -0.101 120.316 120.400 0.028 0.000 2.117 214 D HA -0.140 4.496 4.640 -0.007 0.000 0.197 214 D C 2.071 178.393 176.300 0.035 0.000 0.987 214 D CA 1.015 55.033 54.000 0.030 0.000 0.829 214 D CB -0.197 40.622 40.800 0.032 0.000 0.961 214 D HN 0.134 nan 8.370 nan 0.000 0.460 215 V N 0.942 120.877 119.914 0.035 0.000 2.307 215 V HA -0.187 3.929 4.120 -0.007 0.000 0.245 215 V C 2.739 178.858 176.094 0.041 0.000 1.045 215 V CA 0.961 63.283 62.300 0.036 0.000 1.024 215 V CB -0.575 31.264 31.823 0.026 0.000 0.651 215 V HN 0.037 nan 8.190 nan 0.000 0.449 216 V N 0.824 120.760 119.914 0.037 0.000 2.332 216 V HA -0.268 3.848 4.120 -0.007 0.000 0.248 216 V C 2.406 178.540 176.094 0.067 0.000 1.055 216 V CA 2.193 64.519 62.300 0.043 0.000 1.038 216 V CB -0.932 30.914 31.823 0.037 0.000 0.651 216 V HN 0.562 nan 8.190 nan 0.000 0.450 217 N N 0.265 119.005 118.700 0.067 0.000 2.104 217 N HA -0.147 4.588 4.740 -0.007 0.000 0.190 217 N C 2.085 177.669 175.510 0.123 0.000 1.024 217 N CA 1.918 55.019 53.050 0.086 0.000 0.853 217 N CB -0.432 38.085 38.487 0.051 0.000 1.008 217 N HN 0.413 nan 8.380 nan 0.000 0.424 218 S N 0.762 116.523 115.700 0.102 0.000 2.406 218 S HA 0.107 4.573 4.470 -0.007 0.000 0.228 218 S C 2.082 176.787 174.600 0.175 0.000 1.020 218 S CA 0.284 58.572 58.200 0.147 0.000 0.965 218 S CB 0.007 63.265 63.200 0.097 0.000 0.798 218 S HN 0.260 nan 8.310 nan 0.000 0.488 219 I N 0.923 121.560 120.570 0.112 0.000 2.179 219 I HA -0.181 3.985 4.170 -0.007 0.000 0.242 219 I C 1.973 178.148 176.117 0.097 0.000 1.088 219 I CA 0.909 62.255 61.300 0.078 0.000 1.357 219 I CB -0.295 37.724 38.000 0.032 0.000 1.051 219 I HN 0.234 nan 8.210 nan 0.000 0.409 220 L N -0.106 121.199 121.223 0.136 0.000 2.083 220 L HA -0.227 4.109 4.340 -0.007 0.000 0.209 220 L C 2.294 179.339 176.870 0.291 0.000 1.083 220 L CA 1.811 56.779 54.840 0.213 0.000 0.752 220 L CB -1.037 41.173 42.059 0.252 0.000 0.899 220 L HN 0.170 nan 8.230 nan 0.000 0.433 221 F N -0.346 119.674 119.950 0.116 0.000 2.102 221 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 221 F C 2.175 178.027 175.800 0.087 0.000 1.105 221 F CA 1.529 59.583 58.000 0.091 0.000 1.239 221 F CB -0.266 38.768 39.000 0.057 0.000 0.991 221 F HN -0.030 nan 8.300 nan 0.000 0.474 222 L N -0.369 120.879 121.223 0.042 0.000 2.141 222 L HA -0.195 4.140 4.340 -0.007 0.000 0.209 222 L C 2.394 179.228 176.870 -0.061 0.000 1.094 222 L CA 0.875 55.675 54.840 -0.067 0.000 0.763 222 L CB -0.665 41.419 42.059 0.042 0.000 0.908 222 L HN 0.211 nan 8.230 nan 0.000 0.437 223 L N -0.587 120.645 121.223 0.016 0.000 2.217 223 L HA -0.054 4.281 4.340 -0.007 0.000 0.211 223 L C 1.723 178.690 176.870 0.161 0.000 1.107 223 L CA 0.130 54.994 54.840 0.039 0.000 0.783 223 L CB -0.319 41.709 42.059 -0.052 0.000 0.919 223 L HN 0.332 nan 8.230 nan 0.000 0.442 224 S N -0.553 115.247 115.700 0.166 0.000 2.624 224 S HA 0.004 4.470 4.470 -0.007 0.000 0.263 224 S C 0.766 175.319 174.600 -0.078 0.000 1.287 224 S CA -0.257 57.999 58.200 0.093 0.000 0.990 224 S CB 1.001 64.188 63.200 -0.021 0.000 0.950 224 S HN 0.321 nan 8.310 nan 0.000 0.561 225 D N -0.315 120.034 120.400 -0.086 0.000 2.363 225 D HA 0.016 4.651 4.640 -0.007 0.000 0.226 225 D C 1.315 177.535 176.300 -0.133 0.000 1.020 225 D CA 0.141 54.084 54.000 -0.094 0.000 0.892 225 D CB -0.277 40.485 40.800 -0.065 0.000 0.900 225 D HN 0.370 nan 8.370 nan 0.000 0.531 226 R N 0.313 120.695 120.500 -0.197 0.000 2.307 226 R HA 0.102 4.438 4.340 -0.007 0.000 0.199 226 R C 0.766 176.834 176.300 -0.387 0.000 1.000 226 R CA 0.620 56.602 56.100 -0.197 0.000 1.023 226 R CB -0.141 30.102 30.300 -0.094 0.000 0.908 226 R HN 0.252 nan 8.270 nan 0.000 0.473 227 S N -2.113 113.295 115.700 -0.488 0.000 2.668 227 S HA 0.398 4.864 4.470 -0.007 0.000 0.244 227 S C 1.088 175.572 174.600 -0.193 0.000 1.140 227 S CA -0.097 57.837 58.200 -0.442 0.000 1.134 227 S CB 1.076 63.843 63.200 -0.721 0.000 0.954 227 S HN 0.135 nan 8.310 nan 0.000 0.490 228 A N 1.497 124.242 122.820 -0.126 0.000 2.076 228 A HA 0.045 4.361 4.320 -0.007 0.000 0.220 228 A C 1.845 179.403 177.584 -0.043 0.000 1.160 228 A CA 1.467 53.462 52.037 -0.070 0.000 0.653 228 A CB -0.485 18.485 19.000 -0.050 0.000 0.801 228 A HN 0.591 nan 8.150 nan 0.000 0.455 229 S N -0.530 115.151 115.700 -0.032 0.000 2.601 229 S HA 0.177 4.643 4.470 -0.007 0.000 0.244 229 S C -0.121 174.476 174.600 -0.005 0.000 1.001 229 S CA -0.217 57.975 58.200 -0.013 0.000 0.984 229 S CB 0.351 63.550 63.200 -0.001 0.000 0.842 229 S HN 0.451 nan 8.310 nan 0.000 0.474 230 T N 1.892 116.437 114.554 -0.015 0.000 2.758 230 T HA 0.630 4.976 4.350 -0.007 0.000 0.285 230 T C -0.487 174.209 174.700 -0.006 0.000 0.981 230 T CA -0.291 61.810 62.100 0.002 0.000 0.965 230 T CB 1.366 70.242 68.868 0.013 0.000 0.927 230 T HN 0.067 nan 8.240 nan 0.000 0.448 231 S N 1.386 117.089 115.700 0.005 0.000 2.556 231 S HA 0.563 5.029 4.470 -0.007 0.000 0.280 231 S C 0.639 175.243 174.600 0.007 0.000 1.141 231 S CA 0.388 58.589 58.200 0.001 0.000 0.883 231 S CB 0.851 64.048 63.200 -0.006 0.000 1.103 231 S HN 1.275 nan 8.310 nan 0.000 0.453 232 G N 2.034 110.838 108.800 0.007 0.000 2.232 232 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.226 232 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.226 232 G C 0.724 175.636 174.900 0.021 0.000 0.996 232 G CA 0.361 45.467 45.100 0.009 0.000 0.626 232 G HN 1.459 nan 8.290 nan 0.000 0.509 233 G N -0.808 108.010 108.800 0.029 0.000 3.212 233 G HA2 0.887 4.843 3.960 -0.007 0.000 0.188 233 G HA3 0.887 4.843 3.960 -0.007 0.000 0.188 233 G C 0.110 175.041 174.900 0.052 0.000 1.254 233 G CA 0.160 45.286 45.100 0.043 0.000 0.957 233 G HN 1.491 nan 8.290 nan 0.000 0.596 234 G N -1.505 107.334 108.800 0.065 0.000 2.708 234 G HA2 0.557 4.512 3.960 -0.007 0.000 0.289 234 G HA3 0.557 4.512 3.960 -0.007 0.000 0.289 234 G C -1.610 173.335 174.900 0.075 0.000 1.416 234 G CA -0.722 44.422 45.100 0.073 0.000 0.829 234 G HN 0.552 nan 8.290 nan 0.000 0.480 235 I N 0.709 121.328 120.570 0.081 0.000 2.378 235 I HA 0.311 4.477 4.170 -0.007 0.000 0.291 235 I C -0.352 175.808 176.117 0.072 0.000 0.992 235 I CA -0.577 60.769 61.300 0.076 0.000 1.154 235 I CB 1.882 39.937 38.000 0.091 0.000 1.315 235 I HN 0.108 nan 8.210 nan 0.000 0.448 236 L N 7.052 128.312 121.223 0.062 0.000 2.315 236 L HA 0.229 4.564 4.340 -0.007 0.000 0.283 236 L C 0.025 176.939 176.870 0.074 0.000 1.089 236 L CA -0.321 54.563 54.840 0.074 0.000 0.833 236 L CB 0.920 43.016 42.059 0.062 0.000 1.170 236 L HN 0.394 nan 8.230 nan 0.000 0.442 237 V N 2.547 122.511 119.914 0.083 0.000 2.622 237 V HA 0.080 4.196 4.120 -0.007 0.000 0.296 237 V C 0.273 176.434 176.094 0.112 0.000 1.174 237 V CA -0.293 62.054 62.300 0.080 0.000 1.391 237 V CB 0.167 32.028 31.823 0.063 0.000 1.553 237 V HN 0.820 nan 8.190 nan 0.000 0.581 238 D N 1.302 121.788 120.400 0.143 0.000 2.395 238 D HA 0.216 4.852 4.640 -0.007 0.000 0.213 238 D C 1.171 177.666 176.300 0.324 0.000 1.110 238 D CA 0.266 54.399 54.000 0.221 0.000 0.835 238 D CB 0.523 41.454 40.800 0.219 0.000 0.965 238 D HN 0.456 nan 8.370 nan 0.000 0.505 239 A N -0.030 122.932 122.820 0.237 0.000 2.799 239 A HA 0.041 4.357 4.320 -0.007 0.000 0.287 239 A C 1.746 179.485 177.584 0.259 0.000 1.484 239 A CA 1.413 53.596 52.037 0.243 0.000 0.813 239 A CB -2.182 16.980 19.000 0.270 0.000 1.009 239 A HN 1.477 nan 8.150 nan 0.000 0.545 240 G N -3.293 105.617 108.800 0.182 0.000 2.184 240 G HA2 -0.401 3.554 3.960 -0.007 0.000 0.264 240 G HA3 -0.401 3.554 3.960 -0.007 0.000 0.264 240 G C 0.743 175.694 174.900 0.085 0.000 0.975 240 G CA 1.357 46.525 45.100 0.113 0.000 0.642 240 G HN 1.837 nan 8.290 nan 0.000 0.536 241 Y N 0.374 120.663 120.300 -0.019 0.000 2.139 241 Y HA -0.085 4.463 4.550 -0.004 0.000 0.282 241 Y C 2.610 178.465 175.900 -0.076 0.000 1.179 241 Y CA 2.461 60.455 58.100 -0.177 0.000 1.161 241 Y CB -0.213 38.081 38.460 -0.276 0.000 0.970 241 Y HN 0.295 nan 8.280 nan 0.000 0.511 242 L N -0.416 120.866 121.223 0.098 0.000 2.456 242 L HA -0.084 4.252 4.340 -0.007 0.000 0.224 242 L C 2.110 178.946 176.870 -0.056 0.000 1.148 242 L CA 1.487 56.347 54.840 0.034 0.000 0.825 242 L CB -0.686 41.410 42.059 0.061 0.000 0.937 242 L HN 0.316 nan 8.230 nan 0.000 0.450 243 A N -1.959 120.817 122.820 -0.072 0.000 2.379 243 A HA 0.297 4.613 4.320 -0.007 0.000 0.236 243 A C 1.132 178.645 177.584 -0.119 0.000 1.272 243 A CA 0.336 52.329 52.037 -0.073 0.000 0.886 243 A CB -0.371 18.605 19.000 -0.039 0.000 0.962 243 A HN 0.347 nan 8.150 nan 0.000 0.504 244 S N 0.000 115.569 115.700 -0.218 0.000 2.498 244 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 244 S CA 0.000 58.044 58.200 -0.260 0.000 1.107 244 S CB 0.000 62.929 63.200 -0.451 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517