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_C 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 0.000 176.688 176.870 -0.304 0.000 1.165 3 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 3 L CB 0.000 41.820 42.059 -0.398 0.000 0.961 4 N N -0.264 118.149 118.700 -0.478 0.000 2.491 4 N HA 0.533 5.419 4.740 0.243 0.000 0.274 4 N C -1.119 174.107 175.510 -0.473 0.000 1.023 4 N CA -0.305 52.541 53.050 -0.340 0.000 0.902 4 N CB 0.862 39.238 38.487 -0.185 0.000 1.267 4 N HN 0.456 nan 8.380 nan 0.000 0.503 5 F N 0.462 120.402 119.950 -0.017 0.000 2.735 5 F HA 0.363 5.036 4.527 0.243 0.000 0.304 5 F C 0.849 176.635 175.800 -0.022 0.000 1.119 5 F CA -0.419 57.570 58.000 -0.018 0.000 1.280 5 F CB 0.092 39.084 39.000 -0.014 0.000 0.994 5 F HN 0.228 nan 8.300 nan 0.000 0.520 6 S N 0.452 116.203 115.700 0.085 0.000 2.546 6 S HA 0.344 4.959 4.470 0.243 0.000 0.290 6 S C 1.328 175.955 174.600 0.046 0.000 1.290 6 S CA 0.919 59.146 58.200 0.045 0.000 1.069 6 S CB 0.368 63.572 63.200 0.006 0.000 0.846 6 S HN 0.814 nan 8.310 nan 0.000 0.495 7 G N 1.529 110.351 108.800 0.037 0.000 2.179 7 G HA2 -0.206 3.899 3.960 0.243 0.000 0.260 7 G HA3 -0.206 3.899 3.960 0.243 0.000 0.260 7 G C -0.267 174.657 174.900 0.039 0.000 0.977 7 G CA -0.153 44.965 45.100 0.030 0.000 0.641 7 G HN 0.500 nan 8.290 nan 0.000 0.533 8 L N -0.201 121.060 121.223 0.063 0.000 2.334 8 L HA 0.820 5.306 4.340 0.243 0.000 0.272 8 L C 0.548 177.433 176.870 0.025 0.000 1.020 8 L CA -1.208 53.666 54.840 0.058 0.000 0.812 8 L CB 1.732 43.861 42.059 0.116 0.000 1.264 8 L HN 0.291 nan 8.230 nan 0.000 0.439 9 R N 1.314 121.814 120.500 0.000 0.000 2.480 9 R HA 0.846 5.331 4.340 0.243 0.000 0.306 9 R C -1.265 175.008 176.300 -0.044 0.000 0.958 9 R CA -0.394 55.696 56.100 -0.016 0.000 0.861 9 R CB 1.537 31.830 30.300 -0.011 0.000 1.171 9 R HN 0.792 nan 8.270 nan 0.000 0.445 10 A N 4.534 127.317 122.820 -0.061 0.000 2.355 10 A HA 0.616 5.081 4.320 0.243 0.000 0.324 10 A C -1.529 176.014 177.584 -0.068 0.000 1.117 10 A CA -0.801 51.181 52.037 -0.091 0.000 0.785 10 A CB 1.389 20.298 19.000 -0.152 0.000 1.254 10 A HN 0.709 nan 8.150 nan 0.000 0.453 11 L N 2.452 123.632 121.223 -0.071 0.000 2.356 11 L HA 0.710 5.196 4.340 0.243 0.000 0.277 11 L C -1.553 175.279 176.870 -0.063 0.000 0.996 11 L CA -0.629 54.176 54.840 -0.059 0.000 0.822 11 L CB 1.801 43.827 42.059 -0.056 0.000 1.256 11 L HN 0.449 nan 8.230 nan 0.000 0.413 12 V N 3.102 122.983 119.914 -0.055 0.000 2.407 12 V HA 0.430 4.696 4.120 0.243 0.000 0.291 12 V C 0.264 176.331 176.094 -0.045 0.000 1.018 12 V CA -0.511 61.757 62.300 -0.052 0.000 0.842 12 V CB 1.856 33.649 31.823 -0.050 0.000 0.996 12 V HN 0.845 nan 8.190 nan 0.000 0.426 13 T N 0.614 115.141 114.554 -0.044 0.000 2.918 13 T HA 0.592 5.087 4.350 0.243 0.000 0.283 13 T C 1.000 175.679 174.700 -0.034 0.000 1.001 13 T CA 0.280 62.356 62.100 -0.040 0.000 1.041 13 T CB 1.480 70.322 68.868 -0.042 0.000 1.028 13 T HN 1.966 nan 8.240 nan 0.000 0.511 14 G N 0.522 109.304 108.800 -0.031 0.000 2.273 14 G HA2 -0.064 4.042 3.960 0.243 0.000 0.280 14 G HA3 -0.064 4.042 3.960 0.243 0.000 0.280 14 G C 0.799 175.682 174.900 -0.027 0.000 1.047 14 G CA 0.062 45.146 45.100 -0.027 0.000 0.869 14 G HN 1.503 nan 8.290 nan 0.000 0.502 15 A N -0.554 122.248 122.820 -0.030 0.000 2.206 15 A HA 0.479 4.944 4.320 0.243 0.000 0.211 15 A C 2.476 180.043 177.584 -0.029 0.000 1.158 15 A CA 1.774 53.793 52.037 -0.030 0.000 0.761 15 A CB -0.242 18.738 19.000 -0.033 0.000 0.801 15 A HN 1.500 nan 8.150 nan 0.000 0.473 16 G N -0.437 108.347 108.800 -0.027 0.000 2.448 16 G HA2 0.086 4.192 3.960 0.243 0.000 0.218 16 G HA3 0.086 4.192 3.960 0.243 0.000 0.218 16 G C 0.752 175.638 174.900 -0.024 0.000 1.135 16 G CA 0.525 45.609 45.100 -0.026 0.000 0.784 16 G HN 0.524 nan 8.290 nan 0.000 0.543 17 K N -2.144 118.242 120.400 -0.023 0.000 2.469 17 K HA 0.524 4.990 4.320 0.243 0.000 0.268 17 K C 0.833 177.420 176.600 -0.022 0.000 1.027 17 K CA -0.614 55.659 56.287 -0.022 0.000 0.893 17 K CB 1.485 33.971 32.500 -0.023 0.000 1.460 17 K HN 0.134 nan 8.250 nan 0.000 0.449 18 G N 1.219 110.007 108.800 -0.021 0.000 2.684 18 G HA2 -0.366 3.740 3.960 0.243 0.000 0.332 18 G HA3 -0.366 3.740 3.960 0.243 0.000 0.332 18 G C 0.993 175.884 174.900 -0.015 0.000 1.306 18 G CA 0.949 46.037 45.100 -0.020 0.000 1.002 18 G HN 0.614 nan 8.290 nan 0.000 0.545 19 I N 1.505 122.066 120.570 -0.015 0.000 2.163 19 I HA -0.131 4.185 4.170 0.243 0.000 0.243 19 I C 3.149 179.260 176.117 -0.011 0.000 1.085 19 I CA 1.963 63.258 61.300 -0.010 0.000 1.347 19 I CB -0.847 37.148 38.000 -0.009 0.000 1.044 19 I HN 0.604 nan 8.210 nan 0.000 0.408 20 G N 0.486 109.276 108.800 -0.017 0.000 2.418 20 G HA2 -0.284 3.822 3.960 0.243 0.000 0.217 20 G HA3 -0.284 3.822 3.960 0.243 0.000 0.217 20 G C 1.777 176.665 174.900 -0.020 0.000 1.158 20 G CA 0.783 45.870 45.100 -0.021 0.000 0.771 20 G HN 0.300 nan 8.290 nan 0.000 0.545 21 R N 0.273 120.762 120.500 -0.019 0.000 2.073 21 R HA -0.091 4.395 4.340 0.243 0.000 0.234 21 R C 1.955 178.248 176.300 -0.012 0.000 1.134 21 R CA 1.824 57.912 56.100 -0.020 0.000 0.952 21 R CB -0.321 29.967 30.300 -0.020 0.000 0.850 21 R HN 0.184 nan 8.270 nan 0.000 0.433 22 D N -0.609 119.788 120.400 -0.005 0.000 2.219 22 D HA -0.077 4.709 4.640 0.243 0.000 0.205 22 D C 1.560 177.866 176.300 0.011 0.000 0.970 22 D CA 1.296 55.299 54.000 0.005 0.000 0.851 22 D CB -0.060 40.745 40.800 0.008 0.000 0.943 22 D HN 0.266 nan 8.370 nan 0.000 0.488 23 T N -0.334 114.220 114.554 0.001 0.000 2.857 23 T HA -0.049 4.447 4.350 0.243 0.000 0.266 23 T C 2.161 176.857 174.700 -0.007 0.000 1.048 23 T CA 0.415 62.512 62.100 -0.004 0.000 1.139 23 T CB -0.079 68.779 68.868 -0.018 0.000 0.874 23 T HN -0.021 nan 8.240 nan 0.000 0.455 24 V N 1.579 121.488 119.914 -0.009 0.000 2.358 24 V HA -0.151 4.115 4.120 0.243 0.000 0.246 24 V C 2.443 178.558 176.094 0.034 0.000 1.047 24 V CA 1.532 63.830 62.300 -0.004 0.000 1.035 24 V CB -0.419 31.390 31.823 -0.024 0.000 0.658 24 V HN 0.461 nan 8.190 nan 0.000 0.452 25 K N 0.239 120.656 120.400 0.028 0.000 2.057 25 K HA -0.114 4.351 4.320 0.243 0.000 0.207 25 K C 2.287 178.947 176.600 0.100 0.000 1.049 25 K CA 1.468 57.791 56.287 0.059 0.000 0.931 25 K CB -0.377 32.141 32.500 0.030 0.000 0.714 25 K HN 0.476 nan 8.250 nan 0.000 0.440 26 A N 1.359 124.223 122.820 0.073 0.000 1.898 26 A HA -0.090 4.376 4.320 0.243 0.000 0.216 26 A C 2.116 179.765 177.584 0.108 0.000 1.181 26 A CA 1.096 53.185 52.037 0.087 0.000 0.620 26 A CB -0.510 18.535 19.000 0.075 0.000 0.819 26 A HN 0.137 nan 8.150 nan 0.000 0.442 27 L N -1.653 119.611 121.223 0.069 0.000 2.093 27 L HA -0.162 4.324 4.340 0.243 0.000 0.208 27 L C 2.610 179.536 176.870 0.093 0.000 1.085 27 L CA 1.650 56.511 54.840 0.036 0.000 0.755 27 L CB -0.557 41.449 42.059 -0.088 0.000 0.904 27 L HN 0.651 nan 8.230 nan 0.000 0.435 28 H N 0.078 119.159 119.070 0.018 0.000 2.353 28 H HA -0.132 4.570 4.556 0.243 0.000 0.300 28 H C 2.106 177.460 175.328 0.043 0.000 1.090 28 H CA 1.564 57.626 56.048 0.024 0.000 1.327 28 H CB 0.135 29.902 29.762 0.010 0.000 1.383 28 H HN 0.275 nan 8.280 nan 0.000 0.508 29 A N -0.650 122.207 122.820 0.062 0.000 2.015 29 A HA -0.060 4.406 4.320 0.243 0.000 0.219 29 A C 2.237 179.826 177.584 0.008 0.000 1.163 29 A CA 1.431 53.477 52.037 0.014 0.000 0.646 29 A CB -0.327 18.717 19.000 0.072 0.000 0.806 29 A HN 0.440 nan 8.150 nan 0.000 0.448 30 S N -1.379 114.366 115.700 0.076 0.000 2.671 30 S HA 0.369 4.985 4.470 0.243 0.000 0.220 30 S C 1.363 176.022 174.600 0.098 0.000 0.951 30 S CA 0.721 58.994 58.200 0.122 0.000 0.932 30 S CB -0.028 63.366 63.200 0.324 0.000 0.777 30 S HN 1.489 nan 8.310 nan 0.000 0.508 31 G N 1.121 109.927 108.800 0.010 0.000 2.175 31 G HA2 -0.204 3.901 3.960 0.243 0.000 0.244 31 G HA3 -0.204 3.901 3.960 0.243 0.000 0.244 31 G C 0.180 175.095 174.900 0.025 0.000 0.982 31 G CA -0.136 44.958 45.100 -0.011 0.000 0.641 31 G HN 0.831 nan 8.290 nan 0.000 0.527 32 A N -0.152 122.709 122.820 0.069 0.000 2.388 32 A HA 0.691 5.156 4.320 0.243 0.000 0.257 32 A C 0.469 178.069 177.584 0.026 0.000 1.095 32 A CA 0.510 52.580 52.037 0.055 0.000 0.791 32 A CB 0.637 19.642 19.000 0.008 0.000 1.029 32 A HN 0.688 nan 8.150 nan 0.000 0.489 33 K N 1.791 122.206 120.400 0.024 0.000 2.297 33 K HA 0.448 4.914 4.320 0.243 0.000 0.286 33 K C -1.009 175.607 176.600 0.027 0.000 1.053 33 K CA 0.194 56.502 56.287 0.034 0.000 0.940 33 K CB 0.473 32.985 32.500 0.020 0.000 1.019 33 K HN 0.356 nan 8.250 nan 0.000 0.475 34 V N 5.044 124.989 119.914 0.051 0.000 2.495 34 V HA 0.391 4.656 4.120 0.243 0.000 0.298 34 V C -0.653 175.441 176.094 0.001 0.000 1.031 34 V CA -1.128 61.183 62.300 0.018 0.000 0.871 34 V CB 1.852 33.694 31.823 0.032 0.000 0.988 34 V HN 0.494 nan 8.190 nan 0.000 0.432 35 V N 3.904 123.807 119.914 -0.019 0.000 2.350 35 V HA 0.662 4.927 4.120 0.243 0.000 0.276 35 V C 0.536 176.611 176.094 -0.032 0.000 1.028 35 V CA -0.362 61.923 62.300 -0.024 0.000 0.860 35 V CB 1.364 33.169 31.823 -0.030 0.000 0.990 35 V HN 0.994 nan 8.190 nan 0.000 0.453 36 A N 5.732 128.533 122.820 -0.031 0.000 2.280 36 A HA 0.736 5.202 4.320 0.243 0.000 0.320 36 A C -0.496 177.067 177.584 -0.035 0.000 1.366 36 A CA -0.418 51.598 52.037 -0.035 0.000 0.938 36 A CB 0.682 19.659 19.000 -0.038 0.000 1.157 36 A HN 0.640 nan 8.150 nan 0.000 0.536 37 V N 2.515 122.407 119.914 -0.037 0.000 2.398 37 V HA 0.784 5.050 4.120 0.243 0.000 0.286 37 V C 0.448 176.522 176.094 -0.033 0.000 1.026 37 V CA -0.097 62.181 62.300 -0.036 0.000 0.868 37 V CB 1.182 32.980 31.823 -0.042 0.000 0.982 37 V HN 0.980 nan 8.190 nan 0.000 0.443 38 T N 3.061 117.597 114.554 -0.030 0.000 2.769 38 T HA 0.330 4.826 4.350 0.243 0.000 0.306 38 T C 0.562 175.249 174.700 -0.022 0.000 1.400 38 T CA -0.524 61.560 62.100 -0.026 0.000 1.007 38 T CB 2.084 70.936 68.868 -0.026 0.000 1.392 38 T HN 0.654 nan 8.240 nan 0.000 0.500 39 R N 0.128 120.617 120.500 -0.019 0.000 2.093 39 R HA 0.146 4.632 4.340 0.243 0.000 0.224 39 R C 0.112 176.403 176.300 -0.014 0.000 1.101 39 R CA 0.950 57.040 56.100 -0.015 0.000 0.979 39 R CB -0.049 30.244 30.300 -0.013 0.000 0.877 39 R HN 0.560 nan 8.270 nan 0.000 0.441 40 T N 0.629 115.174 114.554 -0.015 0.000 2.743 40 T HA 0.076 4.572 4.350 0.243 0.000 0.292 40 T C 0.183 174.874 174.700 -0.016 0.000 0.972 40 T CA -0.453 61.639 62.100 -0.014 0.000 0.967 40 T CB 1.499 70.358 68.868 -0.014 0.000 0.926 40 T HN 0.188 nan 8.240 nan 0.000 0.459 41 N N 2.694 121.385 118.700 -0.014 0.000 2.149 41 N HA -0.168 4.717 4.740 0.243 0.000 0.188 41 N C 2.141 177.641 175.510 -0.016 0.000 1.019 41 N CA 1.775 54.816 53.050 -0.015 0.000 0.857 41 N CB 0.021 38.500 38.487 -0.013 0.000 0.997 41 N HN 0.583 nan 8.380 nan 0.000 0.426 42 S N -0.650 115.041 115.700 -0.015 0.000 2.419 42 S HA -0.136 4.479 4.470 0.243 0.000 0.235 42 S C 1.368 175.957 174.600 -0.018 0.000 1.019 42 S CA 1.240 59.431 58.200 -0.015 0.000 0.982 42 S CB -0.312 62.881 63.200 -0.013 0.000 0.789 42 S HN 0.274 nan 8.310 nan 0.000 0.490 43 D N 1.731 122.119 120.400 -0.019 0.000 2.178 43 D HA 0.072 4.858 4.640 0.243 0.000 0.202 43 D C 1.846 178.130 176.300 -0.026 0.000 0.974 43 D CA 0.788 54.775 54.000 -0.022 0.000 0.841 43 D CB -0.275 40.512 40.800 -0.022 0.000 0.953 43 D HN 0.420 nan 8.370 nan 0.000 0.478 44 L N 0.012 121.219 121.223 -0.026 0.000 2.240 44 L HA -0.060 4.426 4.340 0.243 0.000 0.211 44 L C 2.414 179.265 176.870 -0.031 0.000 1.106 44 L CA 0.222 55.044 54.840 -0.030 0.000 0.793 44 L CB -0.087 41.956 42.059 -0.027 0.000 0.927 44 L HN -0.094 nan 8.230 nan 0.000 0.446 45 V N -0.065 119.834 119.914 -0.025 0.000 2.295 45 V HA -0.271 3.994 4.120 0.243 0.000 0.246 45 V C 2.696 178.774 176.094 -0.027 0.000 1.049 45 V CA 2.156 64.442 62.300 -0.024 0.000 1.024 45 V CB -0.526 31.286 31.823 -0.018 0.000 0.648 45 V HN 0.628 nan 8.190 nan 0.000 0.447 46 S N 0.153 115.837 115.700 -0.026 0.000 2.383 46 S HA -0.164 4.451 4.470 0.243 0.000 0.227 46 S C 1.961 176.539 174.600 -0.037 0.000 1.026 46 S CA 1.463 59.647 58.200 -0.027 0.000 0.981 46 S CB -0.605 62.582 63.200 -0.022 0.000 0.818 46 S HN 0.359 nan 8.310 nan 0.000 0.472 47 L N 2.338 123.536 121.223 -0.043 0.000 2.046 47 L HA 0.175 4.661 4.340 0.243 0.000 0.208 47 L C 2.682 179.503 176.870 -0.082 0.000 1.077 47 L CA 1.699 56.503 54.840 -0.060 0.000 0.747 47 L CB -1.308 40.717 42.059 -0.057 0.000 0.896 47 L HN 0.380 nan 8.230 nan 0.000 0.432 48 A N -1.063 121.716 122.820 -0.069 0.000 2.019 48 A HA -0.201 4.265 4.320 0.243 0.000 0.219 48 A C 2.285 179.829 177.584 -0.067 0.000 1.164 48 A CA 1.690 53.682 52.037 -0.074 0.000 0.644 48 A CB -0.449 18.521 19.000 -0.049 0.000 0.805 48 A HN 0.515 nan 8.150 nan 0.000 0.449 49 K N -0.370 119.999 120.400 -0.051 0.000 2.167 49 K HA -0.065 4.400 4.320 0.243 0.000 0.203 49 K C 1.783 178.357 176.600 -0.044 0.000 1.052 49 K CA 1.387 57.652 56.287 -0.038 0.000 0.956 49 K CB -0.055 32.429 32.500 -0.026 0.000 0.735 49 K HN 0.614 nan 8.250 nan 0.000 0.451 50 E N -0.424 119.740 120.200 -0.059 0.000 2.170 50 E HA -0.037 4.459 4.350 0.243 0.000 0.191 50 E C 0.037 176.576 176.600 -0.102 0.000 0.981 50 E CA 0.489 56.854 56.400 -0.059 0.000 0.830 50 E CB 0.317 29.985 29.700 -0.052 0.000 0.775 50 E HN 0.150 nan 8.360 nan 0.000 0.470 51 C N 2.344 121.522 119.300 -0.203 0.000 2.816 51 C HA 0.345 4.951 4.460 0.243 0.000 0.255 51 C C -2.529 172.218 174.990 -0.405 0.000 1.141 51 C CA -1.844 56.876 59.018 -0.497 0.000 1.554 51 C CB -0.204 27.080 27.740 -0.760 0.000 1.778 51 C HN 0.100 nan 8.230 nan 0.000 0.429 52 P HA 0.289 nan 4.420 nan 0.000 0.264 52 P C 1.016 178.347 177.300 0.053 0.000 1.193 52 P CA 1.743 64.828 63.100 -0.025 0.000 0.763 52 P CB 0.413 32.134 31.700 0.034 0.000 0.810 53 G N 2.456 111.275 108.800 0.032 0.000 2.201 53 G HA2 -0.196 3.910 3.960 0.243 0.000 0.212 53 G HA3 -0.196 3.910 3.960 0.243 0.000 0.212 53 G C 0.217 175.154 174.900 0.061 0.000 0.994 53 G CA 0.049 45.197 45.100 0.079 0.000 0.644 53 G HN 0.625 nan 8.290 nan 0.000 0.508 54 I N -1.123 119.445 120.570 -0.004 0.000 2.823 54 I HA 0.713 5.029 4.170 0.243 0.000 0.290 54 I C 0.065 176.175 176.117 -0.011 0.000 1.091 54 I CA -0.679 60.616 61.300 -0.009 0.000 1.365 54 I CB 0.724 38.683 38.000 -0.069 0.000 1.427 54 I HN 0.060 nan 8.210 nan 0.000 0.583 55 E N 5.144 125.339 120.200 -0.009 0.000 2.063 55 E HA 0.346 4.842 4.350 0.243 0.000 0.265 55 E C -2.397 174.190 176.600 -0.021 0.000 0.919 55 E CA -1.936 54.456 56.400 -0.013 0.000 0.756 55 E CB 0.882 30.576 29.700 -0.009 0.000 1.120 55 E HN 0.503 nan 8.360 nan 0.000 0.414 56 P HA 0.132 nan 4.420 nan 0.000 0.279 56 P C -0.555 176.731 177.300 -0.024 0.000 1.239 56 P CA -0.353 62.731 63.100 -0.027 0.000 0.789 56 P CB 1.399 33.083 31.700 -0.027 0.000 0.933 57 V N 3.434 123.332 119.914 -0.026 0.000 2.532 57 V HA 0.138 4.403 4.120 0.243 0.000 0.294 57 V C -0.089 175.989 176.094 -0.026 0.000 1.036 57 V CA -0.542 61.742 62.300 -0.026 0.000 0.876 57 V CB 1.827 33.631 31.823 -0.031 0.000 1.012 57 V HN 0.744 nan 8.190 nan 0.000 0.432 58 C N 6.383 125.670 119.300 -0.022 0.000 2.285 58 C HA 0.890 5.496 4.460 0.243 0.000 0.335 58 C C -0.178 174.800 174.990 -0.020 0.000 1.267 58 C CA 0.010 59.016 59.018 -0.020 0.000 1.762 58 C CB 0.072 27.802 27.740 -0.017 0.000 2.365 58 C HN 0.862 nan 8.230 nan 0.000 0.527 59 V N 5.732 125.633 119.914 -0.021 0.000 3.167 59 V HA 0.420 4.686 4.120 0.243 0.000 0.293 59 V C -1.536 174.547 176.094 -0.017 0.000 1.379 59 V CA -0.398 61.890 62.300 -0.020 0.000 1.019 59 V CB 2.226 34.031 31.823 -0.029 0.000 1.115 59 V HN 0.861 nan 8.190 nan 0.000 0.442 60 D N 4.082 124.476 120.400 -0.009 0.000 2.380 60 D HA 0.304 5.090 4.640 0.243 0.000 0.230 60 D C 1.015 177.312 176.300 -0.004 0.000 1.154 60 D CA -0.050 53.949 54.000 -0.003 0.000 0.859 60 D CB 1.293 42.097 40.800 0.008 0.000 1.045 60 D HN 0.543 nan 8.370 nan 0.000 0.495 61 L N 2.887 124.103 121.223 -0.011 0.000 2.549 61 L HA 0.035 4.521 4.340 0.243 0.000 0.229 61 L C 2.207 179.085 176.870 0.012 0.000 1.158 61 L CA 0.667 55.497 54.840 -0.018 0.000 0.842 61 L CB 0.073 42.116 42.059 -0.027 0.000 0.952 61 L HN 0.461 nan 8.230 nan 0.000 0.452 62 G N -1.559 107.259 108.800 0.029 0.000 2.712 62 G HA2 -0.140 3.965 3.960 0.243 0.000 0.212 62 G HA3 -0.140 3.965 3.960 0.243 0.000 0.212 62 G C 0.277 175.231 174.900 0.090 0.000 1.142 62 G CA -0.082 45.053 45.100 0.059 0.000 0.789 62 G HN 0.193 nan 8.290 nan 0.000 0.535 63 D N -0.405 120.040 120.400 0.076 0.000 2.412 63 D HA 0.057 4.842 4.640 0.243 0.000 0.224 63 D C 0.768 177.147 176.300 0.133 0.000 1.093 63 D CA -1.090 52.972 54.000 0.103 0.000 0.850 63 D CB 0.370 41.208 40.800 0.063 0.000 1.046 63 D HN 0.113 nan 8.370 nan 0.000 0.507 64 W N 4.383 125.687 121.300 0.007 0.000 2.335 64 W HA -0.187 4.618 4.660 0.241 0.000 0.311 64 W C 0.697 177.220 176.519 0.006 0.000 1.213 64 W CA 1.183 58.533 57.345 0.007 0.000 1.274 64 W CB 0.135 29.597 29.460 0.004 0.000 1.148 64 W HN 0.458 nan 8.180 nan 0.000 0.498 65 D N 0.245 120.823 120.400 0.295 0.000 2.097 65 D HA -0.139 4.646 4.640 0.243 0.000 0.195 65 D C 2.321 178.657 176.300 0.061 0.000 0.989 65 D CA 1.986 56.095 54.000 0.182 0.000 0.827 65 D CB -0.844 40.044 40.800 0.147 0.000 0.966 65 D HN 0.160 nan 8.370 nan 0.000 0.456 66 A N 0.634 123.481 122.820 0.045 0.000 1.902 66 A HA -0.162 4.304 4.320 0.243 0.000 0.217 66 A C 2.395 179.960 177.584 -0.032 0.000 1.181 66 A CA 2.117 54.159 52.037 0.009 0.000 0.623 66 A CB -0.944 18.064 19.000 0.014 0.000 0.818 66 A HN 0.204 nan 8.150 nan 0.000 0.443 67 T N -0.571 113.942 114.554 -0.067 0.000 2.788 67 T HA -0.153 4.343 4.350 0.243 0.000 0.268 67 T C 1.848 176.452 174.700 -0.160 0.000 1.044 67 T CA 1.539 63.561 62.100 -0.130 0.000 1.139 67 T CB -0.205 68.543 68.868 -0.200 0.000 0.867 67 T HN 0.705 nan 8.240 nan 0.000 0.454 68 E N 0.861 120.951 120.200 -0.184 0.000 2.072 68 E HA -0.160 4.336 4.350 0.243 0.000 0.191 68 E C 2.328 178.886 176.600 -0.069 0.000 0.985 68 E CA 0.935 57.245 56.400 -0.149 0.000 0.801 68 E CB -0.025 29.615 29.700 -0.100 0.000 0.750 68 E HN 0.316 nan 8.360 nan 0.000 0.452 69 K N 0.073 120.450 120.400 -0.039 0.000 2.097 69 K HA -0.096 4.370 4.320 0.243 0.000 0.205 69 K C 1.952 178.534 176.600 -0.030 0.000 1.050 69 K CA 1.045 57.319 56.287 -0.021 0.000 0.938 69 K CB -0.078 32.419 32.500 -0.005 0.000 0.718 69 K HN 0.139 nan 8.250 nan 0.000 0.442 70 A N 0.961 123.757 122.820 -0.040 0.000 1.929 70 A HA -0.009 4.457 4.320 0.243 0.000 0.216 70 A C 1.936 179.492 177.584 -0.046 0.000 1.176 70 A CA 0.954 52.968 52.037 -0.039 0.000 0.628 70 A CB -0.137 18.838 19.000 -0.041 0.000 0.816 70 A HN 0.311 nan 8.150 nan 0.000 0.444 71 L N -1.572 119.613 121.223 -0.064 0.000 2.638 71 L HA 0.179 4.665 4.340 0.243 0.000 0.232 71 L C 2.473 179.306 176.870 -0.061 0.000 1.099 71 L CA 0.426 55.227 54.840 -0.065 0.000 0.883 71 L CB -0.355 41.653 42.059 -0.085 0.000 1.136 71 L HN 0.422 nan 8.230 nan 0.000 0.492 72 G N 0.854 109.618 108.800 -0.060 0.000 2.545 72 G HA2 -0.252 3.853 3.960 0.243 0.000 0.222 72 G HA3 -0.252 3.853 3.960 0.243 0.000 0.222 72 G C 1.178 176.057 174.900 -0.034 0.000 1.126 72 G CA 1.002 46.074 45.100 -0.047 0.000 0.754 72 G HN 0.482 nan 8.290 nan 0.000 0.583 73 G N -0.014 108.768 108.800 -0.029 0.000 4.331 73 G HA2 0.384 4.490 3.960 0.243 0.000 0.299 73 G HA3 0.384 4.490 3.960 0.243 0.000 0.299 73 G C 0.908 175.794 174.900 -0.023 0.000 1.158 73 G CA 0.154 45.240 45.100 -0.023 0.000 0.916 73 G HN 0.353 nan 8.290 nan 0.000 0.553 74 I N -1.403 119.150 120.570 -0.029 0.000 3.176 74 I HA 0.394 4.710 4.170 0.243 0.000 0.275 74 I C 1.366 177.470 176.117 -0.022 0.000 1.298 74 I CA -0.209 61.075 61.300 -0.026 0.000 1.445 74 I CB -0.955 37.026 38.000 -0.032 0.000 1.075 74 I HN 0.352 nan 8.210 nan 0.000 0.482 75 G N 1.041 109.828 108.800 -0.022 0.000 2.627 75 G HA2 -0.112 3.994 3.960 0.243 0.000 0.214 75 G HA3 -0.112 3.994 3.960 0.243 0.000 0.214 75 G C -2.727 172.161 174.900 -0.020 0.000 1.331 75 G CA -0.528 44.561 45.100 -0.018 0.000 0.891 75 G HN 0.332 nan 8.290 nan 0.000 0.539 76 P HA 0.421 nan 4.420 nan 0.000 0.267 76 P C -0.398 176.890 177.300 -0.020 0.000 1.209 76 P CA 0.194 63.284 63.100 -0.017 0.000 0.763 76 P CB 1.156 32.850 31.700 -0.011 0.000 0.816 77 V N 4.142 124.040 119.914 -0.025 0.000 2.531 77 V HA 0.176 4.441 4.120 0.243 0.000 0.301 77 V C 0.726 176.802 176.094 -0.029 0.000 1.034 77 V CA -0.211 62.071 62.300 -0.031 0.000 0.865 77 V CB 1.854 33.653 31.823 -0.040 0.000 0.995 77 V HN 0.505 nan 8.190 nan 0.000 0.424 78 D N 3.463 123.846 120.400 -0.028 0.000 2.380 78 D HA 0.238 5.024 4.640 0.243 0.000 0.212 78 D C 0.110 176.389 176.300 -0.035 0.000 1.021 78 D CA 0.767 54.755 54.000 -0.020 0.000 0.884 78 D CB 1.221 42.020 40.800 -0.002 0.000 1.001 78 D HN 0.308 nan 8.370 nan 0.000 0.506 79 L N 1.220 122.406 121.223 -0.062 0.000 2.410 79 L HA 0.453 4.939 4.340 0.243 0.000 0.270 79 L C -1.260 175.555 176.870 -0.092 0.000 0.983 79 L CA -0.952 53.833 54.840 -0.092 0.000 0.822 79 L CB 2.853 44.809 42.059 -0.171 0.000 1.285 79 L HN -0.179 nan 8.230 nan 0.000 0.409 80 L N 3.837 125.011 121.223 -0.082 0.000 2.410 80 L HA 0.701 5.187 4.340 0.243 0.000 0.270 80 L C -1.189 175.637 176.870 -0.072 0.000 0.983 80 L CA -0.375 54.421 54.840 -0.074 0.000 0.822 80 L CB 2.164 44.186 42.059 -0.063 0.000 1.285 80 L HN 0.285 nan 8.230 nan 0.000 0.409 81 V N 5.008 124.880 119.914 -0.070 0.000 2.326 81 V HA 0.457 4.723 4.120 0.243 0.000 0.281 81 V C -0.306 175.757 176.094 -0.051 0.000 1.015 81 V CA -0.703 61.561 62.300 -0.060 0.000 0.823 81 V CB 1.126 32.912 31.823 -0.061 0.000 1.009 81 V HN 0.720 nan 8.190 nan 0.000 0.436 82 N N 4.657 123.328 118.700 -0.048 0.000 2.482 82 N HA 0.132 5.018 4.740 0.243 0.000 0.242 82 N C 0.786 176.272 175.510 -0.040 0.000 1.100 82 N CA 0.095 53.117 53.050 -0.046 0.000 0.946 82 N CB 0.825 39.283 38.487 -0.048 0.000 1.227 82 N HN 0.737 nan 8.380 nan 0.000 0.508 83 N N 1.325 120.004 118.700 -0.036 0.000 2.397 83 N HA 0.007 4.893 4.740 0.243 0.000 0.190 83 N C 0.038 175.533 175.510 -0.025 0.000 1.099 83 N CA -0.149 52.884 53.050 -0.029 0.000 0.876 83 N CB 0.522 38.993 38.487 -0.027 0.000 1.143 83 N HN 0.345 nan 8.380 nan 0.000 0.468 84 A N 1.224 124.028 122.820 -0.027 0.000 2.546 84 A HA 0.516 4.982 4.320 0.243 0.000 0.243 84 A C 0.101 177.674 177.584 -0.019 0.000 1.063 84 A CA 0.459 52.483 52.037 -0.022 0.000 0.757 84 A CB -0.010 18.976 19.000 -0.024 0.000 0.991 84 A HN 0.492 nan 8.150 nan 0.000 0.503 85 A N 1.735 124.552 122.820 -0.006 0.000 2.601 85 A HA 0.684 5.150 4.320 0.243 0.000 0.291 85 A C -0.890 176.707 177.584 0.023 0.000 1.075 85 A CA -0.081 51.964 52.037 0.012 0.000 0.671 85 A CB 0.695 19.725 19.000 0.050 0.000 1.277 85 A HN 2.205 nan 8.150 nan 0.000 0.417 86 L N -1.078 120.168 121.223 0.039 0.000 2.409 86 L HA 0.965 5.450 4.340 0.243 0.000 0.262 86 L C -1.615 175.263 176.870 0.013 0.000 0.992 86 L CA -1.068 53.775 54.840 0.005 0.000 0.817 86 L CB 2.110 44.163 42.059 -0.010 0.000 1.350 86 L HN 0.443 nan 8.230 nan 0.000 0.411 87 V N 3.903 123.758 119.914 -0.098 0.000 2.384 87 V HA 0.462 4.727 4.120 0.243 0.000 0.287 87 V C 0.031 176.063 176.094 -0.104 0.000 1.020 87 V CA -0.120 62.066 62.300 -0.191 0.000 0.850 87 V CB 1.438 33.001 31.823 -0.433 0.000 0.987 87 V HN 0.591 nan 8.190 nan 0.000 0.436 88 I N 5.790 126.332 120.570 -0.047 0.000 2.428 88 I HA 0.380 4.696 4.170 0.243 0.000 0.279 88 I C -0.027 176.085 176.117 -0.009 0.000 1.040 88 I CA -0.196 61.093 61.300 -0.018 0.000 1.171 88 I CB 1.246 39.255 38.000 0.015 0.000 1.312 88 I HN 0.482 nan 8.210 nan 0.000 0.470 89 M N 6.338 125.920 119.600 -0.030 0.000 2.184 89 M HA 0.302 4.928 4.480 0.243 0.000 0.351 89 M C -0.509 175.796 176.300 0.009 0.000 1.395 89 M CA 0.619 55.910 55.300 -0.016 0.000 1.117 89 M CB 0.434 33.011 32.600 -0.037 0.000 1.708 89 M HN 0.500 nan 8.290 nan 0.000 0.468 90 Q N 3.479 123.300 119.800 0.035 0.000 2.352 90 Q HA 0.404 4.889 4.340 0.243 0.000 0.270 90 Q C -2.657 173.382 176.000 0.065 0.000 1.006 90 Q CA -1.882 53.945 55.803 0.039 0.000 0.880 90 Q CB 2.346 31.110 28.738 0.043 0.000 1.392 90 Q HN 0.335 nan 8.270 nan 0.000 0.401 91 P HA -0.004 nan 4.420 nan 0.000 0.270 91 P C 0.022 177.395 177.300 0.121 0.000 1.223 91 P CA -0.266 62.885 63.100 0.084 0.000 0.785 91 P CB 0.439 32.168 31.700 0.049 0.000 0.923 92 F N 2.278 122.256 119.950 0.046 0.000 2.087 92 F HA -0.208 4.331 4.527 0.020 0.000 0.299 92 F C 1.581 177.408 175.800 0.045 0.000 1.100 92 F CA 1.782 59.815 58.000 0.055 0.000 1.226 92 F CB -0.897 38.136 39.000 0.054 0.000 0.983 92 F HN 0.149 nan 8.300 nan 0.000 0.479 93 L N -0.208 120.874 121.223 -0.235 0.000 2.549 93 L HA -0.117 4.369 4.340 0.243 0.000 0.229 93 L C 1.337 178.070 176.870 -0.229 0.000 1.158 93 L CA 1.087 55.728 54.840 -0.332 0.000 0.842 93 L CB -0.579 41.412 42.059 -0.113 0.000 0.952 93 L HN 0.273 nan 8.230 nan 0.000 0.452 94 E N -1.036 119.075 120.200 -0.147 0.000 2.538 94 E HA 0.113 4.609 4.350 0.243 0.000 0.207 94 E C 0.077 176.639 176.600 -0.063 0.000 1.002 94 E CA -0.261 56.088 56.400 -0.085 0.000 0.952 94 E CB 0.965 30.643 29.700 -0.036 0.000 1.031 94 E HN 0.090 nan 8.360 nan 0.000 0.476 95 V N 2.912 122.776 119.914 -0.084 0.000 2.599 95 V HA -0.015 4.251 4.120 0.243 0.000 0.300 95 V C 0.784 176.875 176.094 -0.004 0.000 1.034 95 V CA 0.436 62.737 62.300 0.002 0.000 1.115 95 V CB 0.621 32.485 31.823 0.068 0.000 0.934 95 V HN 0.263 nan 8.190 nan 0.000 0.485 96 T N 1.777 116.356 114.554 0.042 0.000 2.952 96 T HA 0.371 4.867 4.350 0.243 0.000 0.286 96 T C 0.926 175.672 174.700 0.078 0.000 1.024 96 T CA -0.750 61.370 62.100 0.033 0.000 1.029 96 T CB 1.711 70.597 68.868 0.030 0.000 1.094 96 T HN 0.580 nan 8.240 nan 0.000 0.515 97 K N 0.085 120.511 120.400 0.044 0.000 2.032 97 K HA -0.187 4.278 4.320 0.243 0.000 0.209 97 K C 2.092 178.768 176.600 0.127 0.000 1.048 97 K CA 1.422 57.742 56.287 0.056 0.000 0.927 97 K CB -0.151 32.353 32.500 0.006 0.000 0.712 97 K HN 0.737 nan 8.250 nan 0.000 0.441 98 E N 0.634 120.889 120.200 0.092 0.000 2.085 98 E HA -0.195 4.300 4.350 0.243 0.000 0.194 98 E C 1.766 178.442 176.600 0.127 0.000 0.994 98 E CA 1.396 57.854 56.400 0.096 0.000 0.801 98 E CB -0.158 29.577 29.700 0.059 0.000 0.743 98 E HN 0.411 nan 8.360 nan 0.000 0.453 99 A N 0.641 123.538 122.820 0.129 0.000 1.877 99 A HA -0.189 4.276 4.320 0.243 0.000 0.216 99 A C 2.148 179.849 177.584 0.195 0.000 1.186 99 A CA 1.500 53.615 52.037 0.131 0.000 0.620 99 A CB -1.018 18.051 19.000 0.116 0.000 0.822 99 A HN 0.421 nan 8.150 nan 0.000 0.443 100 F N 1.365 121.390 119.950 0.126 0.000 2.075 100 F HA -0.196 4.472 4.527 0.236 0.000 0.297 100 F C 1.841 177.789 175.800 0.247 0.000 1.113 100 F CA 2.206 60.337 58.000 0.219 0.000 1.218 100 F CB -0.343 38.751 39.000 0.157 0.000 0.984 100 F HN 0.246 nan 8.300 nan 0.000 0.472 101 D N 0.061 120.743 120.400 0.469 0.000 2.092 101 D HA -0.226 4.560 4.640 0.243 0.000 0.193 101 D C 2.312 178.714 176.300 0.170 0.000 0.994 101 D CA 1.747 55.938 54.000 0.319 0.000 0.828 101 D CB -0.526 40.406 40.800 0.220 0.000 0.963 101 D HN 0.237 nan 8.370 nan 0.000 0.450 102 R N 0.776 121.349 120.500 0.122 0.000 2.073 102 R HA -0.071 4.414 4.340 0.243 0.000 0.234 102 R C 2.207 178.521 176.300 0.023 0.000 1.134 102 R CA 1.718 57.859 56.100 0.068 0.000 0.952 102 R CB -0.340 29.992 30.300 0.053 0.000 0.850 102 R HN -0.040 nan 8.270 nan 0.000 0.433 103 S N -0.164 115.528 115.700 -0.014 0.000 2.359 103 S HA -0.120 4.496 4.470 0.243 0.000 0.224 103 S C 1.609 176.032 174.600 -0.294 0.000 1.035 103 S CA 1.562 59.672 58.200 -0.149 0.000 1.018 103 S CB -0.365 62.715 63.200 -0.201 0.000 0.876 103 S HN 0.299 nan 8.310 nan 0.000 0.448 104 F N 1.661 121.466 119.950 -0.242 0.000 2.325 104 F HA 0.015 4.684 4.527 0.236 0.000 0.299 104 F C 2.674 178.428 175.800 -0.076 0.000 1.090 104 F CA 0.592 58.460 58.000 -0.220 0.000 1.392 104 F CB -0.433 38.343 39.000 -0.374 0.000 1.053 104 F HN 0.091 nan 8.300 nan 0.000 0.521 105 S N -0.274 115.488 115.700 0.103 0.000 2.355 105 S HA -0.122 4.494 4.470 0.243 0.000 0.222 105 S C 2.238 176.881 174.600 0.071 0.000 1.031 105 S CA 1.355 59.619 58.200 0.107 0.000 0.993 105 S CB -0.402 62.861 63.200 0.105 0.000 0.859 105 S HN 0.103 nan 8.310 nan 0.000 0.453 106 V N 2.632 122.559 119.914 0.022 0.000 2.302 106 V HA -0.060 4.205 4.120 0.243 0.000 0.243 106 V C 1.881 177.959 176.094 -0.027 0.000 1.036 106 V CA 1.439 63.740 62.300 0.001 0.000 1.020 106 V CB -0.800 31.018 31.823 -0.008 0.000 0.657 106 V HN 0.362 nan 8.190 nan 0.000 0.453 107 N N -0.301 118.345 118.700 -0.091 0.000 2.309 107 N HA -0.060 4.825 4.740 0.243 0.000 0.182 107 N C 1.335 176.780 175.510 -0.107 0.000 1.018 107 N CA 1.127 54.090 53.050 -0.144 0.000 0.876 107 N CB 0.083 38.396 38.487 -0.289 0.000 0.972 107 N HN 0.410 nan 8.380 nan 0.000 0.434 108 L N -0.914 120.287 121.223 -0.035 0.000 2.678 108 L HA 0.308 4.793 4.340 0.243 0.000 0.211 108 L C 1.914 178.955 176.870 0.284 0.000 1.043 108 L CA 0.317 55.229 54.840 0.121 0.000 0.881 108 L CB -0.129 42.029 42.059 0.165 0.000 1.361 108 L HN -0.210 nan 8.230 nan 0.000 0.484 109 R N -0.245 120.380 120.500 0.208 0.000 2.096 109 R HA -0.151 4.334 4.340 0.243 0.000 0.235 109 R C 2.221 178.683 176.300 0.270 0.000 1.127 109 R CA 1.807 58.046 56.100 0.231 0.000 0.968 109 R CB -0.139 30.286 30.300 0.208 0.000 0.861 109 R HN 0.620 nan 8.270 nan 0.000 0.440 110 S N -0.585 115.206 115.700 0.153 0.000 2.402 110 S HA -0.079 4.536 4.470 0.243 0.000 0.229 110 S C 1.991 176.623 174.600 0.053 0.000 1.021 110 S CA 1.236 59.466 58.200 0.050 0.000 0.974 110 S CB -0.347 62.859 63.200 0.010 0.000 0.800 110 S HN 0.140 nan 8.310 nan 0.000 0.484 111 V N 0.825 120.805 119.914 0.111 0.000 2.427 111 V HA -0.085 4.181 4.120 0.243 0.000 0.248 111 V C 2.218 178.364 176.094 0.086 0.000 1.051 111 V CA 1.698 64.035 62.300 0.062 0.000 1.048 111 V CB -1.090 30.750 31.823 0.029 0.000 0.666 111 V HN 0.394 nan 8.190 nan 0.000 0.456 112 F N 0.305 120.271 119.950 0.028 0.000 2.075 112 F HA -0.194 4.478 4.527 0.241 0.000 0.297 112 F C 2.657 178.460 175.800 0.005 0.000 1.113 112 F CA 2.161 60.196 58.000 0.058 0.000 1.218 112 F CB -0.690 38.403 39.000 0.155 0.000 0.984 112 F HN 0.094 nan 8.300 nan 0.000 0.472 113 Q N 0.344 120.225 119.800 0.135 0.000 2.002 113 Q HA -0.188 4.297 4.340 0.243 0.000 0.204 113 Q C 2.238 178.135 176.000 -0.172 0.000 0.988 113 Q CA 2.472 58.144 55.803 -0.220 0.000 0.843 113 Q CB -0.361 27.910 28.738 -0.779 0.000 0.908 113 Q HN 0.245 nan 8.270 nan 0.000 0.420 114 V N 0.506 120.336 119.914 -0.141 0.000 2.343 114 V HA -0.254 4.012 4.120 0.243 0.000 0.247 114 V C 2.340 178.387 176.094 -0.077 0.000 1.051 114 V CA 1.963 64.195 62.300 -0.114 0.000 1.036 114 V CB -0.614 31.153 31.823 -0.094 0.000 0.654 114 V HN 0.341 nan 8.190 nan 0.000 0.451 115 S N 0.337 116.003 115.700 -0.057 0.000 2.382 115 S HA -0.268 4.347 4.470 0.243 0.000 0.228 115 S C 2.006 176.580 174.600 -0.044 0.000 1.027 115 S CA 1.852 60.018 58.200 -0.056 0.000 0.991 115 S CB -0.332 62.822 63.200 -0.075 0.000 0.823 115 S HN 0.881 nan 8.310 nan 0.000 0.469 116 Q N 0.618 120.406 119.800 -0.020 0.000 2.172 116 Q HA 0.041 4.527 4.340 0.243 0.000 0.200 116 Q C 2.022 178.007 176.000 -0.026 0.000 0.964 116 Q CA 1.061 56.861 55.803 -0.004 0.000 0.855 116 Q CB -0.500 28.271 28.738 0.055 0.000 0.918 116 Q HN 0.461 nan 8.270 nan 0.000 0.444 117 M N 0.742 120.313 119.600 -0.047 0.000 2.099 117 M HA -0.125 4.500 4.480 0.243 0.000 0.262 117 M C 2.217 178.487 176.300 -0.050 0.000 1.067 117 M CA 1.181 56.449 55.300 -0.054 0.000 1.124 117 M CB -0.189 32.363 32.600 -0.079 0.000 1.353 117 M HN 0.085 nan 8.290 nan 0.000 0.410 118 V N 0.422 120.304 119.914 -0.054 0.000 2.358 118 V HA -0.216 4.050 4.120 0.243 0.000 0.246 118 V C 2.643 178.708 176.094 -0.049 0.000 1.047 118 V CA 1.976 64.246 62.300 -0.050 0.000 1.035 118 V CB -1.169 30.622 31.823 -0.053 0.000 0.658 118 V HN 0.507 nan 8.190 nan 0.000 0.452 119 A N -0.154 122.635 122.820 -0.052 0.000 1.933 119 A HA -0.210 4.255 4.320 0.243 0.000 0.218 119 A C 2.369 179.906 177.584 -0.079 0.000 1.175 119 A CA 1.668 53.668 52.037 -0.061 0.000 0.628 119 A CB -0.482 18.482 19.000 -0.060 0.000 0.814 119 A HN 0.493 nan 8.150 nan 0.000 0.444 120 R N -0.578 119.882 120.500 -0.067 0.000 2.083 120 R HA -0.189 4.297 4.340 0.243 0.000 0.237 120 R C 2.046 178.309 176.300 -0.062 0.000 1.137 120 R CA 1.738 57.796 56.100 -0.069 0.000 0.951 120 R CB -0.483 29.791 30.300 -0.042 0.000 0.851 120 R HN 0.700 nan 8.270 nan 0.000 0.434 121 D N 0.356 120.727 120.400 -0.048 0.000 2.092 121 D HA -0.174 4.611 4.640 0.243 0.000 0.193 121 D C 1.947 178.224 176.300 -0.038 0.000 0.994 121 D CA 1.567 55.544 54.000 -0.038 0.000 0.828 121 D CB 0.039 40.819 40.800 -0.034 0.000 0.963 121 D HN 0.084 nan 8.370 nan 0.000 0.450 122 M N -0.245 119.330 119.600 -0.041 0.000 2.082 122 M HA -0.151 4.474 4.480 0.243 0.000 0.258 122 M C 2.358 178.637 176.300 -0.036 0.000 1.069 122 M CA 1.321 56.602 55.300 -0.032 0.000 1.102 122 M CB -0.361 32.221 32.600 -0.031 0.000 1.336 122 M HN 0.166 nan 8.290 nan 0.000 0.404 123 I N 0.207 120.732 120.570 -0.074 0.000 2.226 123 I HA -0.325 3.991 4.170 0.243 0.000 0.245 123 I C 1.912 177.999 176.117 -0.050 0.000 1.100 123 I CA 1.561 62.800 61.300 -0.101 0.000 1.374 123 I CB -0.690 37.160 38.000 -0.251 0.000 1.057 123 I HN 0.433 nan 8.210 nan 0.000 0.413 124 N N 0.620 119.292 118.700 -0.046 0.000 2.120 124 N HA -0.175 4.711 4.740 0.243 0.000 0.188 124 N C 1.849 177.352 175.510 -0.012 0.000 1.024 124 N CA 1.010 54.045 53.050 -0.025 0.000 0.852 124 N CB -0.075 38.397 38.487 -0.024 0.000 1.003 124 N HN 0.312 nan 8.380 nan 0.000 0.424 125 R N 0.003 120.496 120.500 -0.011 0.000 2.236 125 R HA 0.078 4.563 4.340 0.243 0.000 0.208 125 R C 0.936 177.238 176.300 0.003 0.000 1.036 125 R CA 0.517 56.615 56.100 -0.004 0.000 1.001 125 R CB 0.239 30.535 30.300 -0.006 0.000 0.896 125 R HN 0.218 nan 8.270 nan 0.000 0.464 126 G N 1.189 109.993 108.800 0.007 0.000 2.212 126 G HA2 -0.233 3.873 3.960 0.243 0.000 0.255 126 G HA3 -0.233 3.873 3.960 0.243 0.000 0.255 126 G C 0.016 174.927 174.900 0.020 0.000 1.062 126 G CA 0.225 45.337 45.100 0.020 0.000 0.815 126 G HN 0.275 nan 8.290 nan 0.000 0.497 127 V N -2.734 117.188 119.914 0.014 0.000 2.769 127 V HA 0.971 5.237 4.120 0.243 0.000 0.312 127 V C -1.485 174.620 176.094 0.018 0.000 1.058 127 V CA -2.233 60.075 62.300 0.014 0.000 0.952 127 V CB 2.090 33.918 31.823 0.007 0.000 1.019 127 V HN 0.170 nan 8.190 nan 0.000 0.445 128 P HA 0.624 nan 4.420 nan 0.000 0.275 128 P C -0.124 177.183 177.300 0.011 0.000 1.266 128 P CA 0.126 63.237 63.100 0.018 0.000 0.793 128 P CB 1.429 33.137 31.700 0.013 0.000 1.074 129 G N -1.378 107.426 108.800 0.008 0.000 2.623 129 G HA2 0.488 4.593 3.960 0.243 0.000 0.290 129 G HA3 0.488 4.593 3.960 0.243 0.000 0.290 129 G C -1.813 173.082 174.900 -0.008 0.000 1.437 129 G CA -0.394 44.705 45.100 -0.002 0.000 0.798 129 G HN 0.539 nan 8.290 nan 0.000 0.488 130 S N -0.612 115.077 115.700 -0.018 0.000 2.614 130 S HA 0.719 5.335 4.470 0.243 0.000 0.288 130 S C -0.975 173.601 174.600 -0.039 0.000 1.137 130 S CA -0.613 57.572 58.200 -0.025 0.000 0.992 130 S CB 0.727 63.914 63.200 -0.021 0.000 1.026 130 S HN 0.524 nan 8.310 nan 0.000 0.486 131 I N 4.216 124.764 120.570 -0.038 0.000 2.465 131 I HA 0.522 4.838 4.170 0.243 0.000 0.291 131 I C -0.875 175.217 176.117 -0.040 0.000 1.014 131 I CA -0.917 60.356 61.300 -0.045 0.000 1.093 131 I CB 2.135 40.106 38.000 -0.048 0.000 1.267 131 I HN 0.301 nan 8.210 nan 0.000 0.431 132 V N 5.670 125.558 119.914 -0.042 0.000 2.448 132 V HA 0.388 4.653 4.120 0.243 0.000 0.295 132 V C -0.429 175.644 176.094 -0.035 0.000 1.025 132 V CA -0.779 61.503 62.300 -0.030 0.000 0.859 132 V CB 1.792 33.602 31.823 -0.021 0.000 0.988 132 V HN 0.612 nan 8.190 nan 0.000 0.431 133 N N 3.396 122.077 118.700 -0.032 0.000 2.437 133 N HA 0.348 5.234 4.740 0.243 0.000 0.259 133 N C -0.486 175.005 175.510 -0.031 0.000 0.983 133 N CA -0.320 52.706 53.050 -0.041 0.000 0.937 133 N CB 2.032 40.488 38.487 -0.053 0.000 1.122 133 N HN 0.394 nan 8.380 nan 0.000 0.499 134 V N 1.684 121.578 119.914 -0.032 0.000 2.387 134 V HA 0.107 4.372 4.120 0.243 0.000 0.260 134 V C 1.085 177.154 176.094 -0.041 0.000 1.054 134 V CA 0.101 62.387 62.300 -0.023 0.000 0.967 134 V CB 0.310 32.123 31.823 -0.017 0.000 1.036 134 V HN 0.619 nan 8.190 nan 0.000 0.481 135 S N 3.628 119.306 115.700 -0.037 0.000 2.626 135 S HA 0.759 5.374 4.470 0.243 0.000 0.243 135 S C 0.151 174.722 174.600 -0.048 0.000 1.116 135 S CA 0.127 58.283 58.200 -0.073 0.000 1.089 135 S CB 1.634 64.796 63.200 -0.064 0.000 1.180 135 S HN 0.785 nan 8.310 nan 0.000 0.523 136 S N -1.066 114.605 115.700 -0.050 0.000 2.587 136 S HA 0.300 4.915 4.470 0.243 0.000 0.269 136 S C 0.548 175.168 174.600 0.034 0.000 1.154 136 S CA -0.110 58.089 58.200 -0.001 0.000 0.824 136 S CB 0.881 64.087 63.200 0.011 0.000 1.118 136 S HN 0.748 nan 8.310 nan 0.000 0.462 137 M N 2.141 121.787 119.600 0.075 0.000 2.374 137 M HA 0.101 4.726 4.480 0.243 0.000 0.264 137 M C 1.477 177.859 176.300 0.135 0.000 1.067 137 M CA 2.037 57.430 55.300 0.155 0.000 1.103 137 M CB -0.855 31.827 32.600 0.137 0.000 1.402 137 M HN 0.469 nan 8.290 nan 0.000 0.444 138 V N -1.405 118.547 119.914 0.062 0.000 3.541 138 V HA 0.203 4.469 4.120 0.243 0.000 0.272 138 V C 2.073 178.146 176.094 -0.034 0.000 1.215 138 V CA 1.010 63.350 62.300 0.066 0.000 1.176 138 V CB -1.630 30.250 31.823 0.096 0.000 0.854 138 V HN 0.480 nan 8.190 nan 0.000 0.496 139 A N -0.510 122.215 122.820 -0.158 0.000 2.169 139 A HA 0.130 4.596 4.320 0.243 0.000 0.212 139 A C 1.740 179.044 177.584 -0.468 0.000 1.153 139 A CA 1.332 53.164 52.037 -0.342 0.000 0.756 139 A CB -0.511 18.206 19.000 -0.472 0.000 0.813 139 A HN 0.786 nan 8.150 nan 0.000 0.471 140 H N -2.011 117.093 119.070 0.056 0.000 2.545 140 H HA 0.278 4.980 4.556 0.243 0.000 0.251 140 H C 0.454 175.841 175.328 0.100 0.000 0.934 140 H CA 0.496 56.587 56.048 0.071 0.000 1.116 140 H CB 0.585 30.391 29.762 0.073 0.000 1.439 140 H HN 0.324 nan 8.280 nan 0.000 0.445 141 V N 0.482 120.543 119.914 0.245 0.000 2.881 141 V HA 0.533 4.798 4.120 0.243 0.000 0.316 141 V C 0.580 176.810 176.094 0.227 0.000 1.070 141 V CA -0.793 61.655 62.300 0.247 0.000 0.976 141 V CB 1.768 33.808 31.823 0.361 0.000 1.038 141 V HN 0.356 nan 8.190 nan 0.000 0.446 142 T N 0.013 114.697 114.554 0.217 0.000 2.849 142 T HA 0.684 5.179 4.350 0.243 0.000 0.284 142 T C -0.892 173.993 174.700 0.308 0.000 1.004 142 T CA -0.151 62.077 62.100 0.214 0.000 1.021 142 T CB 1.087 70.042 68.868 0.145 0.000 1.013 142 T HN 0.919 nan 8.240 nan 0.000 0.527 143 F N 2.182 122.199 119.950 0.112 0.000 2.604 143 F HA 0.458 5.127 4.527 0.237 0.000 0.316 143 F C -2.467 173.375 175.800 0.070 0.000 1.136 143 F CA -2.060 56.015 58.000 0.125 0.000 0.989 143 F CB 1.985 41.048 39.000 0.105 0.000 1.258 143 F HN 0.512 nan 8.300 nan 0.000 0.451 144 P HA 0.152 nan 4.420 nan 0.000 0.268 144 P C -0.659 176.692 177.300 0.085 0.000 1.204 144 P CA 0.493 63.595 63.100 0.004 0.000 0.768 144 P CB 0.579 32.140 31.700 -0.232 0.000 0.842 145 N N -0.452 118.290 118.700 0.070 0.000 2.909 145 N HA -0.194 4.692 4.740 0.243 0.000 0.242 145 N C 0.021 175.587 175.510 0.095 0.000 0.975 145 N CA 0.190 53.279 53.050 0.065 0.000 0.921 145 N CB -1.231 37.260 38.487 0.007 0.000 1.112 145 N HN 0.255 nan 8.380 nan 0.000 0.581 146 L N 0.387 121.701 121.223 0.152 0.000 3.066 146 L HA 0.418 4.904 4.340 0.243 0.000 0.265 146 L C 1.353 178.335 176.870 0.186 0.000 1.232 146 L CA 0.014 54.943 54.840 0.148 0.000 1.031 146 L CB 0.189 42.334 42.059 0.144 0.000 1.379 146 L HN 0.285 nan 8.230 nan 0.000 0.563 147 I N -0.597 120.082 120.570 0.182 0.000 2.151 147 I HA -0.373 3.942 4.170 0.243 0.000 0.243 147 I C 2.006 178.239 176.117 0.193 0.000 1.080 147 I CA 1.783 63.197 61.300 0.189 0.000 1.339 147 I CB 0.298 38.436 38.000 0.231 0.000 1.039 147 I HN 0.331 nan 8.210 nan 0.000 0.409 148 T N -0.309 114.366 114.554 0.203 0.000 2.737 148 T HA -0.246 4.249 4.350 0.243 0.000 0.265 148 T C 1.636 176.356 174.700 0.033 0.000 1.038 148 T CA 1.764 63.971 62.100 0.178 0.000 1.144 148 T CB -0.598 68.376 68.868 0.178 0.000 0.866 148 T HN 0.506 nan 8.240 nan 0.000 0.434 149 Y N 2.151 122.400 120.300 -0.085 0.000 2.145 149 Y HA -0.180 4.512 4.550 0.238 0.000 0.286 149 Y C 2.655 178.466 175.900 -0.147 0.000 1.145 149 Y CA 1.460 59.463 58.100 -0.162 0.000 1.148 149 Y CB -0.503 37.875 38.460 -0.136 0.000 0.981 149 Y HN 0.097 nan 8.280 nan 0.000 0.507 150 S N -0.418 115.294 115.700 0.020 0.000 2.383 150 S HA -0.220 4.395 4.470 0.243 0.000 0.229 150 S C 2.135 176.670 174.600 -0.107 0.000 1.030 150 S CA 1.475 59.643 58.200 -0.053 0.000 1.002 150 S CB -0.513 62.732 63.200 0.075 0.000 0.829 150 S HN 0.524 nan 8.310 nan 0.000 0.467 151 S N 1.120 116.805 115.700 -0.025 0.000 2.382 151 S HA -0.115 4.501 4.470 0.243 0.000 0.228 151 S C 2.380 176.963 174.600 -0.029 0.000 1.027 151 S CA 1.579 59.824 58.200 0.074 0.000 0.991 151 S CB -0.633 62.746 63.200 0.299 0.000 0.823 151 S HN 0.883 nan 8.310 nan 0.000 0.469 152 T N 0.281 114.594 114.554 -0.401 0.000 2.867 152 T HA 0.032 4.527 4.350 0.243 0.000 0.268 152 T C 1.641 176.122 174.700 -0.364 0.000 1.057 152 T CA 0.728 62.452 62.100 -0.626 0.000 1.136 152 T CB -0.134 68.169 68.868 -0.942 0.000 0.874 152 T HN 0.114 nan 8.240 nan 0.000 0.466 153 K N 1.254 121.410 120.400 -0.406 0.000 2.167 153 K HA 0.211 4.677 4.320 0.243 0.000 0.203 153 K C 2.637 179.109 176.600 -0.213 0.000 1.052 153 K CA 1.147 57.232 56.287 -0.336 0.000 0.956 153 K CB -1.118 31.128 32.500 -0.423 0.000 0.735 153 K HN 0.527 nan 8.250 nan 0.000 0.451 154 G N 1.307 110.010 108.800 -0.162 0.000 2.422 154 G HA2 -0.213 3.892 3.960 0.243 0.000 0.218 154 G HA3 -0.213 3.892 3.960 0.243 0.000 0.218 154 G C 1.679 176.555 174.900 -0.040 0.000 1.146 154 G CA 1.057 46.093 45.100 -0.106 0.000 0.769 154 G HN 0.359 nan 8.290 nan 0.000 0.547 155 A N 0.389 123.215 122.820 0.011 0.000 1.930 155 A HA 0.121 4.587 4.320 0.243 0.000 0.217 155 A C 2.296 179.902 177.584 0.037 0.000 1.175 155 A CA 1.658 53.743 52.037 0.081 0.000 0.627 155 A CB -0.337 18.785 19.000 0.204 0.000 0.815 155 A HN 0.395 nan 8.150 nan 0.000 0.443 156 M N -0.400 119.184 119.600 -0.028 0.000 2.213 156 M HA -0.136 4.489 4.480 0.243 0.000 0.263 156 M C 1.948 178.217 176.300 -0.052 0.000 1.062 156 M CA 1.971 57.239 55.300 -0.053 0.000 1.105 156 M CB -0.326 32.214 32.600 -0.101 0.000 1.385 156 M HN 0.429 nan 8.290 nan 0.000 0.417 157 T N 0.803 115.324 114.554 -0.056 0.000 2.684 157 T HA -0.166 4.330 4.350 0.243 0.000 0.267 157 T C 1.721 176.419 174.700 -0.003 0.000 1.036 157 T CA 1.492 63.575 62.100 -0.028 0.000 1.148 157 T CB -0.117 68.727 68.868 -0.040 0.000 0.863 157 T HN 0.346 nan 8.240 nan 0.000 0.436 158 M N 0.508 120.111 119.600 0.005 0.000 2.254 158 M HA 0.146 4.772 4.480 0.243 0.000 0.265 158 M C 2.194 178.489 176.300 -0.008 0.000 1.066 158 M CA 0.747 56.056 55.300 0.015 0.000 1.123 158 M CB -1.244 31.378 32.600 0.037 0.000 1.388 158 M HN 0.212 nan 8.290 nan 0.000 0.425 159 L N 0.232 121.436 121.223 -0.031 0.000 2.017 159 L HA -0.135 4.350 4.340 0.243 0.000 0.208 159 L C 2.117 178.914 176.870 -0.121 0.000 1.073 159 L CA 1.980 56.747 54.840 -0.122 0.000 0.745 159 L CB -1.147 40.798 42.059 -0.190 0.000 0.894 159 L HN 0.243 nan 8.230 nan 0.000 0.432 160 T N -0.476 114.030 114.554 -0.079 0.000 2.746 160 T HA -0.231 4.265 4.350 0.243 0.000 0.267 160 T C 1.905 176.583 174.700 -0.036 0.000 1.039 160 T CA 1.809 63.874 62.100 -0.058 0.000 1.142 160 T CB -0.204 68.645 68.868 -0.032 0.000 0.866 160 T HN 0.337 nan 8.240 nan 0.000 0.444 161 K N 0.879 121.268 120.400 -0.018 0.000 2.025 161 K HA 0.015 4.480 4.320 0.243 0.000 0.207 161 K C 2.528 179.122 176.600 -0.009 0.000 1.049 161 K CA 1.168 57.453 56.287 -0.004 0.000 0.933 161 K CB -0.286 32.221 32.500 0.012 0.000 0.714 161 K HN 0.274 nan 8.250 nan 0.000 0.438 162 A N 0.834 123.643 122.820 -0.017 0.000 1.930 162 A HA -0.124 4.341 4.320 0.243 0.000 0.217 162 A C 2.083 179.651 177.584 -0.026 0.000 1.175 162 A CA 1.353 53.382 52.037 -0.014 0.000 0.627 162 A CB -0.385 18.610 19.000 -0.008 0.000 0.815 162 A HN 0.321 nan 8.150 nan 0.000 0.443 163 M N -0.647 118.919 119.600 -0.056 0.000 2.132 163 M HA -0.130 4.495 4.480 0.243 0.000 0.263 163 M C 2.539 178.825 176.300 -0.024 0.000 1.065 163 M CA 1.387 56.651 55.300 -0.059 0.000 1.122 163 M CB -0.342 32.199 32.600 -0.099 0.000 1.365 163 M HN 0.484 nan 8.290 nan 0.000 0.411 164 A N 0.145 122.952 122.820 -0.021 0.000 1.902 164 A HA -0.205 4.261 4.320 0.243 0.000 0.217 164 A C 2.202 179.787 177.584 0.001 0.000 1.181 164 A CA 1.566 53.598 52.037 -0.007 0.000 0.623 164 A CB -0.689 18.308 19.000 -0.006 0.000 0.818 164 A HN 0.505 nan 8.150 nan 0.000 0.443 165 M N -0.022 119.579 119.600 0.002 0.000 2.099 165 M HA -0.128 4.497 4.480 0.243 0.000 0.262 165 M C 1.738 178.046 176.300 0.013 0.000 1.067 165 M CA 2.085 57.388 55.300 0.006 0.000 1.124 165 M CB -0.836 31.769 32.600 0.007 0.000 1.353 165 M HN 0.567 nan 8.290 nan 0.000 0.410 166 E N -0.072 120.141 120.200 0.022 0.000 2.152 166 E HA -0.097 4.398 4.350 0.243 0.000 0.192 166 E C 1.985 178.641 176.600 0.093 0.000 0.983 166 E CA 1.003 57.431 56.400 0.046 0.000 0.818 166 E CB 0.012 29.738 29.700 0.043 0.000 0.758 166 E HN 0.519 nan 8.360 nan 0.000 0.467 167 L N -0.101 121.172 121.223 0.083 0.000 2.554 167 L HA 0.166 4.651 4.340 0.243 0.000 0.225 167 L C 2.374 179.307 176.870 0.105 0.000 1.104 167 L CA 0.180 55.105 54.840 0.143 0.000 0.866 167 L CB -0.174 41.926 42.059 0.068 0.000 1.047 167 L HN 0.147 nan 8.230 nan 0.000 0.468 168 G N 1.970 110.792 108.800 0.038 0.000 2.513 168 G HA2 -0.222 3.884 3.960 0.243 0.000 0.219 168 G HA3 -0.222 3.884 3.960 0.243 0.000 0.219 168 G C -0.685 174.198 174.900 -0.028 0.000 1.160 168 G CA 0.824 45.927 45.100 0.006 0.000 0.767 168 G HN 0.307 nan 8.290 nan 0.000 0.571 169 P HA -0.010 nan 4.420 nan 0.000 0.228 169 P C 0.467 177.594 177.300 -0.290 0.000 1.151 169 P CA 0.895 63.876 63.100 -0.197 0.000 0.770 169 P CB -0.050 31.490 31.700 -0.267 0.000 0.786 170 H N -1.245 117.821 119.070 -0.005 0.000 2.505 170 H HA 0.251 4.953 4.556 0.242 0.000 0.289 170 H C 0.323 175.646 175.328 -0.008 0.000 1.052 170 H CA -0.190 55.855 56.048 -0.006 0.000 1.156 170 H CB -0.185 29.574 29.762 -0.006 0.000 1.507 170 H HN -0.100 nan 8.280 nan 0.000 0.548 171 K N 0.164 120.596 120.400 0.054 0.000 3.160 171 K HA -0.182 4.284 4.320 0.243 0.000 0.280 171 K C -0.763 175.858 176.600 0.034 0.000 1.154 171 K CA 0.557 56.863 56.287 0.032 0.000 0.822 171 K CB -1.764 30.752 32.500 0.026 0.000 1.239 171 K HN 0.385 nan 8.250 nan 0.000 0.489 172 I N 1.620 122.218 120.570 0.047 0.000 2.339 172 I HA 0.214 4.529 4.170 0.243 0.000 0.290 172 I C 0.487 176.610 176.117 0.010 0.000 0.994 172 I CA -0.644 60.672 61.300 0.027 0.000 1.191 172 I CB 1.204 39.222 38.000 0.031 0.000 1.343 172 I HN 0.048 nan 8.210 nan 0.000 0.458 173 R N 5.033 125.531 120.500 -0.004 0.000 2.486 173 R HA 0.748 5.234 4.340 0.243 0.000 0.286 173 R C -1.164 175.125 176.300 -0.017 0.000 0.999 173 R CA -0.798 55.295 56.100 -0.012 0.000 0.993 173 R CB 2.141 32.429 30.300 -0.020 0.000 1.084 173 R HN 0.327 nan 8.270 nan 0.000 0.487 174 V N 2.997 122.900 119.914 -0.017 0.000 2.623 174 V HA 0.415 4.680 4.120 0.243 0.000 0.304 174 V C -0.521 175.564 176.094 -0.016 0.000 1.054 174 V CA -0.908 61.378 62.300 -0.024 0.000 0.882 174 V CB 1.742 33.545 31.823 -0.034 0.000 1.002 174 V HN 0.817 nan 8.190 nan 0.000 0.424 175 N N 1.633 120.325 118.700 -0.013 0.000 2.647 175 N HA 0.678 5.564 4.740 0.243 0.000 0.266 175 N C -0.949 174.564 175.510 0.004 0.000 1.373 175 N CA -0.499 52.553 53.050 0.004 0.000 0.807 175 N CB 2.595 41.092 38.487 0.017 0.000 1.513 175 N HN 0.765 nan 8.380 nan 0.000 0.505 176 S N -0.973 114.740 115.700 0.021 0.000 2.671 176 S HA 0.752 5.368 4.470 0.243 0.000 0.299 176 S C -0.960 173.665 174.600 0.042 0.000 1.116 176 S CA -0.566 57.645 58.200 0.019 0.000 0.912 176 S CB 1.611 64.820 63.200 0.014 0.000 1.130 176 S HN 0.213 nan 8.310 nan 0.000 0.501 177 V N 2.037 121.974 119.914 0.037 0.000 2.487 177 V HA 0.497 4.763 4.120 0.243 0.000 0.298 177 V C -0.768 175.356 176.094 0.049 0.000 1.028 177 V CA -0.761 61.570 62.300 0.051 0.000 0.860 177 V CB 1.619 33.471 31.823 0.047 0.000 0.991 177 V HN 0.973 nan 8.190 nan 0.000 0.427 178 N N 5.828 124.571 118.700 0.071 0.000 2.800 178 N HA 0.361 5.247 4.740 0.243 0.000 0.240 178 N C -2.918 172.642 175.510 0.083 0.000 1.096 178 N CA -1.154 51.946 53.050 0.083 0.000 0.877 178 N CB 2.468 41.044 38.487 0.148 0.000 1.138 178 N HN 0.389 nan 8.380 nan 0.000 0.509 179 P HA 0.181 nan 4.420 nan 0.000 0.281 179 P C 0.431 177.763 177.300 0.053 0.000 1.264 179 P CA -0.229 62.906 63.100 0.059 0.000 0.824 179 P CB 1.122 32.843 31.700 0.034 0.000 1.092 180 T N -0.283 114.318 114.554 0.078 0.000 2.914 180 T HA 0.230 4.726 4.350 0.243 0.000 0.313 180 T C -0.061 174.619 174.700 -0.034 0.000 1.137 180 T CA -0.639 61.508 62.100 0.078 0.000 0.946 180 T CB 0.081 69.125 68.868 0.292 0.000 1.558 180 T HN 0.040 nan 8.240 nan 0.000 0.565 181 V N 1.813 121.647 119.914 -0.132 0.000 2.599 181 V HA 0.281 4.547 4.120 0.243 0.000 0.300 181 V C -0.118 175.818 176.094 -0.263 0.000 1.034 181 V CA 0.055 62.138 62.300 -0.362 0.000 1.115 181 V CB 0.771 32.078 31.823 -0.860 0.000 0.934 181 V HN 0.575 nan 8.190 nan 0.000 0.485 182 V N 6.160 125.957 119.914 -0.196 0.000 2.525 182 V HA 0.252 4.518 4.120 0.243 0.000 0.299 182 V C 0.107 176.139 176.094 -0.104 0.000 1.034 182 V CA -0.710 61.535 62.300 -0.091 0.000 0.863 182 V CB 1.786 33.580 31.823 -0.048 0.000 0.999 182 V HN 0.586 nan 8.190 nan 0.000 0.423 183 L N 5.306 126.496 121.223 -0.056 0.000 3.566 183 L HA 0.064 4.550 4.340 0.243 0.000 0.256 183 L C 1.424 178.274 176.870 -0.034 0.000 1.404 183 L CA 0.839 55.654 54.840 -0.041 0.000 1.080 183 L CB -2.074 39.997 42.059 0.019 0.000 1.522 183 L HN 0.957 nan 8.230 nan 0.000 0.430 184 T N -5.370 109.154 114.554 -0.051 0.000 2.865 184 T HA 0.166 4.661 4.350 0.243 0.000 0.302 184 T C 1.187 175.857 174.700 -0.050 0.000 1.078 184 T CA -0.683 61.392 62.100 -0.042 0.000 0.942 184 T CB 1.144 69.985 68.868 -0.046 0.000 1.387 184 T HN 0.144 nan 8.240 nan 0.000 0.557 185 D N -0.343 120.030 120.400 -0.046 0.000 2.149 185 D HA -0.111 4.675 4.640 0.243 0.000 0.198 185 D C 1.837 178.095 176.300 -0.070 0.000 0.990 185 D CA 1.142 55.114 54.000 -0.048 0.000 0.839 185 D CB -0.181 40.594 40.800 -0.041 0.000 0.948 185 D HN 0.528 nan 8.370 nan 0.000 0.460 186 M N 0.294 119.840 119.600 -0.089 0.000 2.132 186 M HA -0.061 4.565 4.480 0.243 0.000 0.263 186 M C 2.070 178.273 176.300 -0.162 0.000 1.065 186 M CA 1.783 57.003 55.300 -0.134 0.000 1.122 186 M CB -0.099 32.412 32.600 -0.148 0.000 1.365 186 M HN -0.048 nan 8.290 nan 0.000 0.411 187 G N 0.554 109.264 108.800 -0.149 0.000 2.408 187 G HA2 -0.194 3.911 3.960 0.243 0.000 0.217 187 G HA3 -0.194 3.911 3.960 0.243 0.000 0.217 187 G C 1.500 176.317 174.900 -0.138 0.000 1.150 187 G CA 0.722 45.713 45.100 -0.182 0.000 0.776 187 G HN 0.475 nan 8.290 nan 0.000 0.542 188 K N 0.255 120.605 120.400 -0.085 0.000 2.148 188 K HA 0.015 4.480 4.320 0.243 0.000 0.204 188 K C 2.332 178.915 176.600 -0.029 0.000 1.050 188 K CA 0.963 57.227 56.287 -0.040 0.000 0.942 188 K CB -0.059 32.428 32.500 -0.022 0.000 0.724 188 K HN 0.266 nan 8.250 nan 0.000 0.446 189 K N 1.489 121.856 120.400 -0.055 0.000 2.001 189 K HA -0.134 4.331 4.320 0.243 0.000 0.208 189 K C 2.120 178.697 176.600 -0.038 0.000 1.048 189 K CA 1.640 57.896 56.287 -0.052 0.000 0.932 189 K CB -0.028 32.422 32.500 -0.084 0.000 0.715 189 K HN 0.115 nan 8.250 nan 0.000 0.437 190 V N -0.552 119.320 119.914 -0.070 0.000 2.667 190 V HA -0.056 4.210 4.120 0.243 0.000 0.252 190 V C 1.454 177.659 176.094 0.184 0.000 1.065 190 V CA 1.763 64.056 62.300 -0.013 0.000 1.083 190 V CB -0.213 31.502 31.823 -0.180 0.000 0.692 190 V HN 0.390 nan 8.190 nan 0.000 0.468 191 S N -0.409 115.378 115.700 0.144 0.000 2.561 191 S HA 0.597 5.213 4.470 0.243 0.000 0.245 191 S C 1.628 176.349 174.600 0.202 0.000 1.001 191 S CA 0.228 58.586 58.200 0.264 0.000 1.002 191 S CB 0.506 63.757 63.200 0.085 0.000 0.805 191 S HN 0.911 nan 8.310 nan 0.000 0.458 192 A N 1.880 124.782 122.820 0.136 0.000 1.917 192 A HA -0.120 4.346 4.320 0.243 0.000 0.219 192 A C 1.219 178.872 177.584 0.116 0.000 1.182 192 A CA 1.550 53.643 52.037 0.093 0.000 0.633 192 A CB -0.798 18.232 19.000 0.050 0.000 0.819 192 A HN 0.601 nan 8.150 nan 0.000 0.448 193 D N -0.136 120.359 120.400 0.157 0.000 2.363 193 D HA 0.128 4.913 4.640 0.243 0.000 0.263 193 D C -1.089 175.326 176.300 0.193 0.000 1.258 193 D CA -1.953 52.142 54.000 0.158 0.000 0.907 193 D CB 0.931 41.826 40.800 0.157 0.000 1.107 193 D HN 0.148 nan 8.370 nan 0.000 0.495 194 P HA -0.188 nan 4.420 nan 0.000 0.216 194 P C 1.012 178.379 177.300 0.112 0.000 1.150 194 P CA 0.929 64.095 63.100 0.110 0.000 0.837 194 P CB 0.544 32.289 31.700 0.075 0.000 0.786 195 E N -0.826 119.447 120.200 0.122 0.000 2.107 195 E HA -0.108 4.388 4.350 0.243 0.000 0.191 195 E C 1.807 178.497 176.600 0.150 0.000 0.982 195 E CA 0.609 57.076 56.400 0.111 0.000 0.809 195 E CB -1.093 28.666 29.700 0.100 0.000 0.756 195 E HN 0.113 nan 8.360 nan 0.000 0.459 196 F N 0.729 120.709 119.950 0.050 0.000 2.084 196 F HA -0.051 4.627 4.527 0.252 0.000 0.296 196 F C 2.016 177.876 175.800 0.100 0.000 1.111 196 F CA 1.642 59.671 58.000 0.049 0.000 1.224 196 F CB -0.861 38.158 39.000 0.032 0.000 0.991 196 F HN 0.060 nan 8.300 nan 0.000 0.471 197 A N 0.941 123.780 122.820 0.031 0.000 1.917 197 A HA -0.256 4.210 4.320 0.243 0.000 0.219 197 A C 2.467 180.072 177.584 0.035 0.000 1.182 197 A CA 1.968 54.039 52.037 0.058 0.000 0.633 197 A CB -0.998 18.127 19.000 0.208 0.000 0.819 197 A HN 0.511 nan 8.150 nan 0.000 0.448 198 R N 0.506 121.015 120.500 0.015 0.000 2.082 198 R HA -0.230 4.256 4.340 0.243 0.000 0.234 198 R C 2.229 178.505 176.300 -0.039 0.000 1.136 198 R CA 2.204 58.295 56.100 -0.015 0.000 0.935 198 R CB -0.321 29.983 30.300 0.007 0.000 0.842 198 R HN 0.645 nan 8.270 nan 0.000 0.430 199 K N 0.355 120.731 120.400 -0.039 0.000 2.211 199 K HA -0.095 4.371 4.320 0.243 0.000 0.203 199 K C 2.212 178.782 176.600 -0.049 0.000 1.050 199 K CA 1.203 57.469 56.287 -0.035 0.000 0.945 199 K CB -0.456 32.039 32.500 -0.008 0.000 0.732 199 K HN 0.202 nan 8.250 nan 0.000 0.451 200 L N 1.403 122.539 121.223 -0.145 0.000 2.017 200 L HA -0.128 4.357 4.340 0.243 0.000 0.208 200 L C 2.624 179.662 176.870 0.279 0.000 1.073 200 L CA 1.737 56.543 54.840 -0.056 0.000 0.745 200 L CB -0.311 41.548 42.059 -0.334 0.000 0.894 200 L HN 0.357 nan 8.230 nan 0.000 0.432 201 K N 0.033 120.488 120.400 0.092 0.000 2.057 201 K HA -0.280 4.186 4.320 0.243 0.000 0.207 201 K C 1.928 178.538 176.600 0.016 0.000 1.049 201 K CA 1.808 57.990 56.287 -0.175 0.000 0.931 201 K CB -0.066 32.062 32.500 -0.619 0.000 0.714 201 K HN 0.357 nan 8.250 nan 0.000 0.440 202 E N 0.502 120.702 120.200 -0.001 0.000 2.118 202 E HA -0.232 4.264 4.350 0.243 0.000 0.195 202 E C 2.067 178.690 176.600 0.038 0.000 0.992 202 E CA 1.034 57.435 56.400 0.003 0.000 0.804 202 E CB 0.032 29.723 29.700 -0.015 0.000 0.741 202 E HN 0.207 nan 8.360 nan 0.000 0.458 203 R N -0.198 120.343 120.500 0.069 0.000 2.189 203 R HA -0.072 4.413 4.340 0.243 0.000 0.223 203 R C 0.025 176.304 176.300 -0.035 0.000 1.092 203 R CA 0.477 56.569 56.100 -0.014 0.000 0.989 203 R CB -0.129 30.140 30.300 -0.052 0.000 0.876 203 R HN 0.164 nan 8.270 nan 0.000 0.457 204 H N 0.701 119.809 119.070 0.063 0.000 2.848 204 H HA 0.069 4.770 4.556 0.243 0.000 0.317 204 H C -1.760 173.577 175.328 0.014 0.000 1.046 204 H CA -1.615 54.489 56.048 0.095 0.000 1.470 204 H CB 1.323 31.162 29.762 0.129 0.000 1.483 204 H HN 0.049 nan 8.280 nan 0.000 0.548 205 P HA -0.193 nan 4.420 nan 0.000 0.216 205 P C 1.078 178.409 177.300 0.053 0.000 1.153 205 P CA 0.925 64.049 63.100 0.041 0.000 0.858 205 P CB 0.304 32.018 31.700 0.023 0.000 0.789 206 L N -1.345 119.930 121.223 0.087 0.000 2.610 206 L HA 0.088 4.574 4.340 0.243 0.000 0.232 206 L C 0.615 177.493 176.870 0.014 0.000 1.149 206 L CA 0.925 55.794 54.840 0.049 0.000 0.872 206 L CB -1.115 40.979 42.059 0.059 0.000 0.992 206 L HN -0.022 nan 8.230 nan 0.000 0.447 207 R N 0.685 121.201 120.500 0.027 0.000 3.416 207 R HA -0.215 4.271 4.340 0.243 0.000 0.263 207 R C 0.026 176.226 176.300 -0.166 0.000 1.053 207 R CA 0.869 56.939 56.100 -0.050 0.000 0.705 207 R CB -2.309 27.960 30.300 -0.051 0.000 1.124 207 R HN 0.638 nan 8.270 nan 0.000 0.444 208 K N -2.284 117.974 120.400 -0.237 0.000 2.615 208 K HA 0.588 5.054 4.320 0.243 0.000 0.291 208 K C -0.996 175.343 176.600 -0.435 0.000 1.017 208 K CA -1.008 55.069 56.287 -0.350 0.000 0.882 208 K CB 0.970 33.380 32.500 -0.151 0.000 1.522 208 K HN -0.185 nan 8.250 nan 0.000 0.412 209 F N 0.786 120.599 119.950 -0.228 0.000 2.457 209 F HA 0.658 5.330 4.527 0.243 0.000 0.330 209 F C 0.607 176.343 175.800 -0.107 0.000 1.069 209 F CA -0.924 56.937 58.000 -0.233 0.000 1.009 209 F CB 1.587 40.491 39.000 -0.159 0.000 1.276 209 F HN 0.801 nan 8.300 nan 0.000 0.492 210 A N 0.743 123.657 122.820 0.157 0.000 2.322 210 A HA 0.488 4.954 4.320 0.243 0.000 0.269 210 A C -0.088 177.537 177.584 0.067 0.000 1.094 210 A CA -0.526 51.564 52.037 0.088 0.000 0.807 210 A CB 0.181 19.226 19.000 0.075 0.000 1.047 210 A HN 0.610 nan 8.150 nan 0.000 0.487 211 E N 0.926 121.155 120.200 0.047 0.000 2.283 211 E HA 0.249 4.744 4.350 0.243 0.000 0.271 211 E C 1.269 177.885 176.600 0.026 0.000 1.031 211 E CA -0.574 55.847 56.400 0.035 0.000 0.868 211 E CB 1.443 31.160 29.700 0.028 0.000 1.094 211 E HN 0.306 nan 8.360 nan 0.000 0.401 212 V N 1.749 121.674 119.914 0.019 0.000 2.332 212 V HA -0.288 3.978 4.120 0.243 0.000 0.248 212 V C 2.306 178.412 176.094 0.020 0.000 1.055 212 V CA 2.318 64.626 62.300 0.014 0.000 1.038 212 V CB -0.422 31.406 31.823 0.008 0.000 0.651 212 V HN 0.752 nan 8.190 nan 0.000 0.450 213 E N -0.009 120.205 120.200 0.022 0.000 2.118 213 E HA -0.283 4.212 4.350 0.243 0.000 0.195 213 E C 1.834 178.452 176.600 0.030 0.000 0.992 213 E CA 1.640 58.055 56.400 0.026 0.000 0.804 213 E CB -0.086 29.628 29.700 0.024 0.000 0.741 213 E HN 0.639 nan 8.360 nan 0.000 0.458 214 D N -0.067 120.350 120.400 0.028 0.000 2.117 214 D HA -0.138 4.647 4.640 0.243 0.000 0.197 214 D C 2.076 178.398 176.300 0.036 0.000 0.987 214 D CA 1.061 55.078 54.000 0.030 0.000 0.829 214 D CB -0.128 40.691 40.800 0.032 0.000 0.961 214 D HN 0.151 nan 8.370 nan 0.000 0.460 215 V N 0.905 120.840 119.914 0.035 0.000 2.307 215 V HA -0.179 4.086 4.120 0.243 0.000 0.245 215 V C 2.738 178.858 176.094 0.043 0.000 1.045 215 V CA 0.897 63.220 62.300 0.037 0.000 1.024 215 V CB -0.522 31.317 31.823 0.027 0.000 0.651 215 V HN 0.034 nan 8.190 nan 0.000 0.449 216 V N 0.887 120.825 119.914 0.039 0.000 2.332 216 V HA -0.274 3.991 4.120 0.243 0.000 0.248 216 V C 2.398 178.533 176.094 0.069 0.000 1.055 216 V CA 2.197 64.524 62.300 0.045 0.000 1.038 216 V CB -0.956 30.891 31.823 0.040 0.000 0.651 216 V HN 0.562 nan 8.190 nan 0.000 0.450 217 N N 0.241 118.982 118.700 0.068 0.000 2.104 217 N HA -0.149 4.736 4.740 0.243 0.000 0.190 217 N C 2.115 177.700 175.510 0.126 0.000 1.024 217 N CA 1.897 54.999 53.050 0.087 0.000 0.853 217 N CB -0.490 38.028 38.487 0.051 0.000 1.008 217 N HN 0.410 nan 8.380 nan 0.000 0.424 218 S N 0.816 116.580 115.700 0.106 0.000 2.383 218 S HA 0.065 4.681 4.470 0.243 0.000 0.227 218 S C 2.092 176.798 174.600 0.177 0.000 1.026 218 S CA 0.431 58.720 58.200 0.149 0.000 0.981 218 S CB -0.088 63.172 63.200 0.100 0.000 0.818 218 S HN 0.256 nan 8.310 nan 0.000 0.472 219 I N 0.960 121.598 120.570 0.113 0.000 2.127 219 I HA -0.201 4.114 4.170 0.243 0.000 0.241 219 I C 1.952 178.129 176.117 0.100 0.000 1.075 219 I CA 0.989 62.336 61.300 0.079 0.000 1.334 219 I CB -0.334 37.687 38.000 0.036 0.000 1.040 219 I HN 0.229 nan 8.210 nan 0.000 0.405 220 L N -0.211 121.096 121.223 0.140 0.000 2.083 220 L HA -0.222 4.263 4.340 0.243 0.000 0.209 220 L C 2.286 179.323 176.870 0.279 0.000 1.083 220 L CA 1.756 56.726 54.840 0.217 0.000 0.752 220 L CB -1.027 41.190 42.059 0.264 0.000 0.899 220 L HN 0.172 nan 8.230 nan 0.000 0.433 221 F N -0.272 119.745 119.950 0.111 0.000 2.134 221 F HA -0.212 4.460 4.527 0.242 0.000 0.299 221 F C 2.136 177.986 175.800 0.084 0.000 1.097 221 F CA 1.527 59.579 58.000 0.087 0.000 1.264 221 F CB -0.246 38.787 39.000 0.055 0.000 1.001 221 F HN -0.027 nan 8.300 nan 0.000 0.479 222 L N -0.467 120.759 121.223 0.006 0.000 2.156 222 L HA -0.169 4.317 4.340 0.243 0.000 0.208 222 L C 2.351 179.179 176.870 -0.070 0.000 1.095 222 L CA 0.711 55.496 54.840 -0.090 0.000 0.770 222 L CB -0.565 41.510 42.059 0.026 0.000 0.914 222 L HN 0.201 nan 8.230 nan 0.000 0.439 223 L N -0.715 120.513 121.223 0.009 0.000 2.156 223 L HA -0.041 4.445 4.340 0.243 0.000 0.208 223 L C 1.722 178.681 176.870 0.149 0.000 1.095 223 L CA 0.131 54.989 54.840 0.031 0.000 0.770 223 L CB -0.348 41.673 42.059 -0.062 0.000 0.914 223 L HN 0.330 nan 8.230 nan 0.000 0.439 224 S N -0.326 115.479 115.700 0.174 0.000 2.608 224 S HA -0.010 4.605 4.470 0.243 0.000 0.261 224 S C 0.701 175.264 174.600 -0.061 0.000 1.314 224 S CA -0.210 58.054 58.200 0.106 0.000 0.992 224 S CB 0.936 64.130 63.200 -0.011 0.000 0.935 224 S HN 0.330 nan 8.310 nan 0.000 0.564 225 D N -0.248 120.111 120.400 -0.068 0.000 2.363 225 D HA 0.005 4.791 4.640 0.243 0.000 0.226 225 D C 1.197 177.426 176.300 -0.118 0.000 1.020 225 D CA 0.076 54.027 54.000 -0.081 0.000 0.892 225 D CB -0.176 40.593 40.800 -0.052 0.000 0.900 225 D HN 0.313 nan 8.370 nan 0.000 0.531 226 R N 0.322 120.716 120.500 -0.177 0.000 2.323 226 R HA 0.107 4.592 4.340 0.243 0.000 0.198 226 R C 0.809 176.908 176.300 -0.336 0.000 0.988 226 R CA 0.375 56.373 56.100 -0.170 0.000 1.041 226 R CB -0.730 29.540 30.300 -0.049 0.000 0.926 226 R HN 0.348 nan 8.270 nan 0.000 0.476 227 S N -1.638 113.796 115.700 -0.443 0.000 2.668 227 S HA 0.431 5.046 4.470 0.243 0.000 0.244 227 S C 1.071 175.564 174.600 -0.179 0.000 1.140 227 S CA -0.067 57.893 58.200 -0.400 0.000 1.134 227 S CB 0.991 63.778 63.200 -0.689 0.000 0.954 227 S HN 0.132 nan 8.310 nan 0.000 0.490 228 A N 1.346 124.097 122.820 -0.115 0.000 2.131 228 A HA 0.079 4.545 4.320 0.243 0.000 0.220 228 A C 1.724 179.285 177.584 -0.039 0.000 1.158 228 A CA 1.266 53.265 52.037 -0.064 0.000 0.665 228 A CB -0.419 18.553 19.000 -0.045 0.000 0.795 228 A HN 0.564 nan 8.150 nan 0.000 0.460 229 S N -0.592 115.090 115.700 -0.029 0.000 2.754 229 S HA 0.175 4.791 4.470 0.243 0.000 0.247 229 S C -0.139 174.458 174.600 -0.004 0.000 1.031 229 S CA -0.231 57.962 58.200 -0.011 0.000 1.014 229 S CB 0.455 63.655 63.200 -0.000 0.000 0.918 229 S HN 0.412 nan 8.310 nan 0.000 0.519 230 T N 1.989 116.534 114.554 -0.016 0.000 2.788 230 T HA 0.603 5.098 4.350 0.243 0.000 0.296 230 T C -0.570 174.125 174.700 -0.007 0.000 1.009 230 T CA -0.270 61.830 62.100 -0.000 0.000 0.949 230 T CB 1.288 70.161 68.868 0.008 0.000 0.946 230 T HN 0.060 nan 8.240 nan 0.000 0.453 231 S N 1.656 117.358 115.700 0.004 0.000 2.563 231 S HA 0.586 5.201 4.470 0.243 0.000 0.279 231 S C 0.660 175.264 174.600 0.007 0.000 1.155 231 S CA 0.405 58.605 58.200 0.001 0.000 0.928 231 S CB 0.840 64.037 63.200 -0.005 0.000 1.107 231 S HN 1.187 nan 8.310 nan 0.000 0.462 232 G N 2.526 111.330 108.800 0.007 0.000 2.259 232 G HA2 -0.054 4.052 3.960 0.243 0.000 0.217 232 G HA3 -0.054 4.052 3.960 0.243 0.000 0.217 232 G C 0.666 175.578 174.900 0.020 0.000 1.001 232 G CA 0.266 45.371 45.100 0.009 0.000 0.627 232 G HN 1.394 nan 8.290 nan 0.000 0.501 233 G N -0.680 108.137 108.800 0.028 0.000 3.122 233 G HA2 0.881 4.987 3.960 0.243 0.000 0.180 233 G HA3 0.881 4.987 3.960 0.243 0.000 0.180 233 G C 0.163 175.094 174.900 0.051 0.000 1.279 233 G CA 0.120 45.245 45.100 0.043 0.000 0.987 233 G HN 1.472 nan 8.290 nan 0.000 0.589 234 G N -1.598 107.240 108.800 0.063 0.000 2.727 234 G HA2 0.559 4.664 3.960 0.243 0.000 0.289 234 G HA3 0.559 4.664 3.960 0.243 0.000 0.289 234 G C -1.698 173.245 174.900 0.072 0.000 1.418 234 G CA -0.698 44.446 45.100 0.072 0.000 0.818 234 G HN 0.549 nan 8.290 nan 0.000 0.486 235 I N 0.736 121.353 120.570 0.080 0.000 2.418 235 I HA 0.313 4.629 4.170 0.243 0.000 0.287 235 I C -0.446 175.713 176.117 0.071 0.000 1.008 235 I CA -0.541 60.804 61.300 0.075 0.000 1.104 235 I CB 1.920 39.977 38.000 0.095 0.000 1.264 235 I HN 0.125 nan 8.210 nan 0.000 0.438 236 L N 6.957 128.216 121.223 0.060 0.000 2.319 236 L HA 0.259 4.745 4.340 0.243 0.000 0.280 236 L C 0.030 176.944 176.870 0.072 0.000 1.099 236 L CA -0.308 54.576 54.840 0.072 0.000 0.828 236 L CB 1.058 43.154 42.059 0.061 0.000 1.150 236 L HN 0.370 nan 8.230 nan 0.000 0.442 237 V N 2.425 122.389 119.914 0.083 0.000 2.592 237 V HA 0.099 4.365 4.120 0.243 0.000 0.278 237 V C 0.043 176.204 176.094 0.112 0.000 1.087 237 V CA -0.333 62.015 62.300 0.080 0.000 1.282 237 V CB 0.275 32.136 31.823 0.064 0.000 1.543 237 V HN 0.843 nan 8.190 nan 0.000 0.606 238 D N 1.354 121.840 120.400 0.142 0.000 2.424 238 D HA 0.227 5.012 4.640 0.243 0.000 0.220 238 D C 1.167 177.656 176.300 0.315 0.000 1.150 238 D CA 0.187 54.318 54.000 0.218 0.000 0.831 238 D CB 0.631 41.561 40.800 0.216 0.000 0.981 238 D HN 0.439 nan 8.370 nan 0.000 0.500 239 A N 0.054 123.015 122.820 0.234 0.000 2.774 239 A HA 0.004 4.469 4.320 0.243 0.000 0.290 239 A C 1.743 179.477 177.584 0.249 0.000 1.484 239 A CA 1.521 53.700 52.037 0.237 0.000 0.863 239 A CB -2.155 17.002 19.000 0.261 0.000 0.989 239 A HN 1.514 nan 8.150 nan 0.000 0.554 240 G N -3.566 105.345 108.800 0.185 0.000 2.143 240 G HA2 -0.384 3.721 3.960 0.243 0.000 0.249 240 G HA3 -0.384 3.721 3.960 0.243 0.000 0.249 240 G C 0.622 175.581 174.900 0.099 0.000 0.981 240 G CA 1.237 46.408 45.100 0.118 0.000 0.665 240 G HN 1.805 nan 8.290 nan 0.000 0.528 241 Y N 0.245 120.550 120.300 0.008 0.000 2.151 241 Y HA -0.014 4.680 4.550 0.240 0.000 0.284 241 Y C 2.569 178.432 175.900 -0.061 0.000 1.166 241 Y CA 2.335 60.355 58.100 -0.135 0.000 1.163 241 Y CB -0.132 38.194 38.460 -0.224 0.000 0.974 241 Y HN 0.288 nan 8.280 nan 0.000 0.511 242 L N -0.281 121.022 121.223 0.135 0.000 2.362 242 L HA -0.070 4.415 4.340 0.243 0.000 0.219 242 L C 2.211 179.057 176.870 -0.039 0.000 1.134 242 L CA 1.499 56.375 54.840 0.060 0.000 0.807 242 L CB -0.802 41.300 42.059 0.072 0.000 0.927 242 L HN 0.310 nan 8.230 nan 0.000 0.447 243 A N -1.817 120.970 122.820 -0.055 0.000 2.307 243 A HA 0.236 4.702 4.320 0.243 0.000 0.218 243 A C 1.229 178.744 177.584 -0.114 0.000 1.228 243 A CA 0.440 52.439 52.037 -0.064 0.000 0.857 243 A CB -0.464 18.516 19.000 -0.033 0.000 0.897 243 A HN 0.377 nan 8.150 nan 0.000 0.495 244 S N 0.000 115.572 115.700 -0.213 0.000 2.498 244 S HA 0.000 4.616 4.470 0.243 0.000 0.327 244 S CA 0.000 58.042 58.200 -0.264 0.000 1.107 244 S CB 0.000 62.930 63.200 -0.450 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517