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 2nn6_1_G DATA FIRST_RESID 16 DATA SEQUENCE ARAARTVLGQ VVLPGEELLL PEQEDAEGPG GAVERXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGD RLLVTKCGRL RHKEPGSGSG GGVYWVDSQQ KRYVPVKGDH DATA SEQUENCE VIGIVTAKSG DIFKVDVGGS EPASLSYLSF EGATKRNRPN VQVGDLIYGQ DATA SEQUENCE FVVANKDMEP EMVCIDSCGR ANGMGVIGQD GLLFKVTLGL IRKLLAPDCE DATA SEQUENCE IIQEVGKLYP LEIVFGMNGR IWVKAKTIQQ TLILANILEA CEHMTSDQRK DATA SEQUENCE QIFSRLAES 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.581 177.584 -0.005 0.000 1.274 16 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 16 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 17 R N 0.281 120.778 120.500 -0.004 0.000 2.725 17 R HA 0.731 5.071 4.340 -0.000 0.000 0.276 17 R C -0.855 175.444 176.300 -0.001 0.000 1.189 17 R CA -0.006 56.092 56.100 -0.004 0.000 1.083 17 R CB 0.892 31.190 30.300 -0.003 0.000 1.262 17 R HN 2.299 nan 8.270 nan 0.000 0.415 18 A N 1.787 124.606 122.820 -0.002 0.000 2.599 18 A HA 0.956 5.276 4.320 -0.000 0.000 0.290 18 A C -1.633 175.952 177.584 0.003 0.000 1.101 18 A CA -0.283 51.756 52.037 0.004 0.000 0.674 18 A CB 1.820 20.824 19.000 0.006 0.000 1.277 18 A HN 1.109 nan 8.150 nan 0.000 0.419 19 A N -0.227 122.600 122.820 0.012 0.000 2.532 19 A HA 0.779 5.099 4.320 -0.000 0.000 0.290 19 A C 1.027 178.634 177.584 0.037 0.000 1.143 19 A CA 0.134 52.181 52.037 0.016 0.000 0.728 19 A CB 0.689 19.701 19.000 0.019 0.000 1.317 19 A HN 1.366 nan 8.150 nan 0.000 0.414 20 R N -0.429 120.106 120.500 0.058 0.000 2.271 20 R HA -0.269 4.071 4.340 -0.000 0.000 0.235 20 R C 1.440 177.796 176.300 0.092 0.000 1.112 20 R CA 3.185 59.347 56.100 0.103 0.000 0.886 20 R CB -1.002 29.394 30.300 0.160 0.000 0.934 20 R HN 0.761 nan 8.270 nan 0.000 0.420 21 T N 0.452 115.056 114.554 0.082 0.000 3.043 21 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 21 T C 1.826 176.556 174.700 0.049 0.000 1.094 21 T CA 0.838 62.979 62.100 0.067 0.000 1.127 21 T CB 0.038 68.942 68.868 0.060 0.000 0.905 21 T HN 0.153 nan 8.240 nan 0.000 0.490 22 V N 1.158 121.097 119.914 0.041 0.000 2.311 22 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 22 V C 0.934 177.045 176.094 0.030 0.000 1.077 22 V CA 1.545 63.863 62.300 0.030 0.000 1.067 22 V CB -0.568 31.268 31.823 0.023 0.000 0.659 22 V HN 0.471 nan 8.190 nan 0.000 0.451 23 L N -0.546 120.699 121.223 0.036 0.000 2.529 23 L HA 0.512 4.852 4.340 -0.000 0.000 0.258 23 L C 0.769 177.668 176.870 0.049 0.000 1.032 23 L CA 0.103 54.964 54.840 0.035 0.000 0.899 23 L CB 1.259 43.334 42.059 0.026 0.000 1.174 23 L HN 0.058 nan 8.230 nan 0.000 0.458 24 G N 0.610 109.442 108.800 0.053 0.000 3.314 24 G HA2 0.253 4.213 3.960 -0.000 0.000 0.238 24 G HA3 0.253 4.213 3.960 -0.000 0.000 0.238 24 G C 0.355 175.292 174.900 0.062 0.000 1.184 24 G CA 0.091 45.232 45.100 0.069 0.000 0.806 24 G HN 0.492 nan 8.290 nan 0.000 0.536 25 Q N -0.591 119.238 119.800 0.048 0.000 3.078 25 Q HA 0.583 4.923 4.340 -0.000 0.000 0.202 25 Q C -0.161 175.859 176.000 0.032 0.000 1.165 25 Q CA -0.604 55.223 55.803 0.040 0.000 0.377 25 Q CB 0.131 28.888 28.738 0.031 0.000 5.614 25 Q HN -0.043 nan 8.270 nan 0.000 0.305 26 V N 2.170 122.097 119.914 0.022 0.000 2.427 26 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 26 V C -0.155 175.942 176.094 0.005 0.000 1.034 26 V CA -0.527 61.780 62.300 0.011 0.000 0.893 26 V CB 1.113 32.941 31.823 0.009 0.000 0.982 26 V HN 0.511 nan 8.190 nan 0.000 0.452 27 V N 4.038 123.950 119.914 -0.003 0.000 3.164 27 V HA 0.717 4.837 4.120 -0.000 0.000 0.313 27 V C -1.066 175.019 176.094 -0.014 0.000 1.188 27 V CA -0.888 61.408 62.300 -0.007 0.000 1.058 27 V CB 2.369 34.188 31.823 -0.008 0.000 1.110 27 V HN 0.505 nan 8.190 nan 0.000 0.453 28 L N 1.126 122.341 121.223 -0.015 0.000 2.319 28 L HA 0.655 4.995 4.340 -0.000 0.000 0.267 28 L C -2.619 174.238 176.870 -0.022 0.000 1.011 28 L CA -1.929 52.901 54.840 -0.017 0.000 0.818 28 L CB 1.675 43.726 42.059 -0.013 0.000 1.316 28 L HN 0.572 nan 8.230 nan 0.000 0.432 29 P HA 0.214 nan 4.420 nan 0.000 0.274 29 P C 0.158 177.445 177.300 -0.022 0.000 1.291 29 P CA 0.238 63.322 63.100 -0.027 0.000 0.815 29 P CB 0.493 32.177 31.700 -0.027 0.000 0.897 30 G N 2.506 111.293 108.800 -0.022 0.000 2.905 30 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.210 30 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.210 30 G C -0.886 174.004 174.900 -0.016 0.000 0.991 30 G CA -0.723 44.366 45.100 -0.019 0.000 1.210 30 G HN 0.498 nan 8.290 nan 0.000 0.602 31 E N -0.221 119.969 120.200 -0.018 0.000 2.372 31 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 31 E C -0.798 175.791 176.600 -0.018 0.000 0.946 31 E CA -0.880 55.511 56.400 -0.015 0.000 0.769 31 E CB 2.172 31.864 29.700 -0.013 0.000 1.230 31 E HN 0.388 nan 8.360 nan 0.000 0.442 32 E N 3.057 123.247 120.200 -0.016 0.000 2.199 32 E HA 0.560 4.910 4.350 -0.000 0.000 0.269 32 E C -0.664 175.925 176.600 -0.018 0.000 0.899 32 E CA -0.843 55.545 56.400 -0.019 0.000 0.772 32 E CB 1.738 31.427 29.700 -0.018 0.000 1.155 32 E HN 0.238 nan 8.360 nan 0.000 0.408 33 L N 0.508 121.716 121.223 -0.024 0.000 2.653 33 L HA 0.686 5.026 4.340 -0.000 0.000 0.257 33 L C -1.008 175.839 176.870 -0.039 0.000 0.969 33 L CA -1.079 53.747 54.840 -0.022 0.000 0.869 33 L CB 0.451 42.502 42.059 -0.013 0.000 1.439 33 L HN 0.777 nan 8.230 nan 0.000 0.414 34 L N -0.662 120.539 121.223 -0.037 0.000 3.041 34 L HA 0.807 5.147 4.340 -0.000 0.000 0.278 34 L C -2.080 174.764 176.870 -0.043 0.000 1.051 34 L CA -0.984 53.819 54.840 -0.062 0.000 0.957 34 L CB 1.951 43.972 42.059 -0.063 0.000 1.538 34 L HN 0.428 nan 8.230 nan 0.000 0.393 35 L N 0.564 121.751 121.223 -0.061 0.000 2.333 35 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 35 L C -2.378 174.477 176.870 -0.025 0.000 1.014 35 L CA -1.579 53.247 54.840 -0.023 0.000 0.820 35 L CB 1.942 44.003 42.059 0.003 0.000 1.352 35 L HN 0.540 nan 8.230 nan 0.000 0.421 36 P HA 0.101 nan 4.420 nan 0.000 0.238 36 P C -0.600 176.699 177.300 -0.002 0.000 1.729 36 P CA 0.108 63.206 63.100 -0.003 0.000 1.055 36 P CB 0.036 31.741 31.700 0.008 0.000 1.980 37 E N 0.605 120.792 120.200 -0.022 0.000 2.950 37 E HA 0.368 4.718 4.350 -0.000 0.000 0.234 37 E C 0.985 177.572 176.600 -0.021 0.000 0.936 37 E CA -0.742 55.645 56.400 -0.020 0.000 1.114 37 E CB 0.543 30.208 29.700 -0.058 0.000 1.555 37 E HN 0.061 nan 8.360 nan 0.000 0.488 38 Q N -0.271 119.516 119.800 -0.021 0.000 2.232 38 Q HA 0.047 4.387 4.340 -0.000 0.000 0.167 38 Q C -0.835 175.153 176.000 -0.021 0.000 0.632 38 Q CA 0.365 56.159 55.803 -0.015 0.000 0.873 38 Q CB 0.791 29.530 28.738 0.001 0.000 1.172 38 Q HN 0.593 nan 8.270 nan 0.000 0.381 39 E N 0.856 121.051 120.200 -0.008 0.000 2.340 39 E HA 0.564 4.914 4.350 -0.000 0.000 0.273 39 E C -1.441 175.168 176.600 0.014 0.000 0.891 39 E CA -0.580 55.818 56.400 -0.003 0.000 0.757 39 E CB 2.292 32.002 29.700 0.016 0.000 1.231 39 E HN 0.279 nan 8.360 nan 0.000 0.439 40 D N 0.549 120.953 120.400 0.007 0.000 2.713 40 D HA 0.534 5.174 4.640 -0.000 0.000 0.306 40 D C -1.702 174.638 176.300 0.066 0.000 1.299 40 D CA -0.970 53.069 54.000 0.066 0.000 0.823 40 D CB 0.965 41.696 40.800 -0.116 0.000 1.353 40 D HN 0.618 nan 8.370 nan 0.000 0.447 41 A N 0.329 123.233 122.820 0.140 0.000 2.273 41 A HA 0.504 4.824 4.320 -0.000 0.000 0.315 41 A C -0.222 177.439 177.584 0.128 0.000 1.256 41 A CA -0.644 51.461 52.037 0.112 0.000 0.851 41 A CB 0.817 19.890 19.000 0.123 0.000 1.172 41 A HN 0.564 nan 8.150 nan 0.000 0.508 42 E N 2.499 122.741 120.200 0.069 0.000 2.465 42 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 42 E C 1.179 177.843 176.600 0.107 0.000 0.980 42 E CA 0.491 56.928 56.400 0.061 0.000 0.927 42 E CB 0.638 30.349 29.700 0.019 0.000 0.934 42 E HN 0.742 nan 8.360 nan 0.000 0.459 43 G N 4.553 113.439 108.800 0.142 0.000 2.961 43 G HA2 0.023 3.983 3.960 -0.000 0.000 0.150 43 G HA3 0.023 3.983 3.960 -0.000 0.000 0.150 43 G C -1.560 173.390 174.900 0.083 0.000 1.864 43 G CA 0.125 45.343 45.100 0.196 0.000 0.992 43 G HN 0.541 nan 8.290 nan 0.000 0.458 44 P HA 0.199 nan 4.420 nan 0.000 0.203 44 P C 1.369 178.602 177.300 -0.112 0.000 1.106 44 P CA 1.090 64.124 63.100 -0.109 0.000 0.918 44 P CB 0.160 31.698 31.700 -0.270 0.000 0.754 45 G N -0.424 108.282 108.800 -0.156 0.000 3.440 45 G HA2 0.442 4.402 3.960 -0.000 0.000 0.263 45 G HA3 0.442 4.402 3.960 -0.000 0.000 0.263 45 G C 0.309 175.164 174.900 -0.075 0.000 1.236 45 G CA 0.015 45.047 45.100 -0.114 0.000 0.927 45 G HN 0.410 nan 8.290 nan 0.000 0.530 46 G N -1.071 107.697 108.800 -0.053 0.000 2.481 46 G HA2 0.704 4.664 3.960 -0.000 0.000 0.315 46 G HA3 0.704 4.664 3.960 -0.000 0.000 0.315 46 G C -0.958 173.926 174.900 -0.028 0.000 1.231 46 G CA -0.212 44.869 45.100 -0.033 0.000 0.968 46 G HN 0.520 nan 8.290 nan 0.000 0.482 47 A N 0.335 123.136 122.820 -0.031 0.000 2.365 47 A HA 0.756 5.076 4.320 -0.000 0.000 0.318 47 A C -0.937 176.625 177.584 -0.038 0.000 1.091 47 A CA -0.596 51.423 52.037 -0.030 0.000 0.763 47 A CB 2.049 21.032 19.000 -0.029 0.000 1.248 47 A HN 1.061 nan 8.150 nan 0.000 0.442 48 V N 2.938 122.830 119.914 -0.037 0.000 2.349 48 V HA 0.632 4.752 4.120 -0.000 0.000 0.284 48 V C -1.088 174.982 176.094 -0.040 0.000 1.014 48 V CA -0.294 61.977 62.300 -0.048 0.000 0.826 48 V CB 0.557 32.347 31.823 -0.056 0.000 1.009 48 V HN 1.071 nan 8.190 nan 0.000 0.431 49 E N 4.738 124.914 120.200 -0.040 0.000 2.401 49 E HA 0.755 5.105 4.350 -0.000 0.000 0.283 49 E C -0.981 175.599 176.600 -0.033 0.000 1.053 49 E CA -1.130 55.251 56.400 -0.033 0.000 0.842 49 E CB 1.678 31.363 29.700 -0.026 0.000 1.222 49 E HN 0.474 nan 8.360 nan 0.000 0.429 75 D N -1.029 119.348 120.400 -0.039 0.000 3.024 75 D HA 0.737 5.377 4.640 -0.000 0.000 0.354 75 D C -0.481 175.786 176.300 -0.055 0.000 1.431 75 D CA -0.415 53.553 54.000 -0.053 0.000 0.842 75 D CB 1.392 42.146 40.800 -0.077 0.000 1.437 75 D HN 0.634 nan 8.370 nan 0.000 0.507 76 R N -0.416 120.043 120.500 -0.068 0.000 3.012 76 R HA 0.608 4.948 4.340 -0.000 0.000 0.287 76 R C -2.134 174.122 176.300 -0.073 0.000 0.990 76 R CA -0.556 55.507 56.100 -0.063 0.000 0.839 76 R CB 0.280 30.554 30.300 -0.043 0.000 1.317 76 R HN 0.431 nan 8.270 nan 0.000 0.518 77 L N 1.798 122.982 121.223 -0.064 0.000 2.424 77 L HA 0.625 4.965 4.340 -0.000 0.000 0.258 77 L C -1.409 175.436 176.870 -0.042 0.000 0.995 77 L CA -0.874 53.929 54.840 -0.062 0.000 0.821 77 L CB 2.183 44.193 42.059 -0.081 0.000 1.383 77 L HN 0.556 nan 8.230 nan 0.000 0.410 78 L N 1.965 123.166 121.223 -0.037 0.000 2.354 78 L HA 0.786 5.126 4.340 -0.000 0.000 0.269 78 L C -1.219 175.632 176.870 -0.030 0.000 1.005 78 L CA -0.484 54.338 54.840 -0.030 0.000 0.819 78 L CB 2.239 44.282 42.059 -0.028 0.000 1.311 78 L HN 0.255 nan 8.230 nan 0.000 0.423 79 V N 3.439 123.336 119.914 -0.028 0.000 2.427 79 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 79 V C 0.867 176.940 176.094 -0.034 0.000 1.034 79 V CA 0.353 62.634 62.300 -0.033 0.000 0.893 79 V CB 0.937 32.743 31.823 -0.029 0.000 0.982 79 V HN 1.033 nan 8.190 nan 0.000 0.452 80 T N 1.977 116.505 114.554 -0.042 0.000 3.111 80 T HA 0.272 4.622 4.350 -0.000 0.000 0.236 80 T C 0.800 175.473 174.700 -0.045 0.000 0.984 80 T CA -0.014 62.061 62.100 -0.041 0.000 1.195 80 T CB 0.161 69.003 68.868 -0.043 0.000 0.929 80 T HN 0.445 nan 8.240 nan 0.000 0.431 81 K N -0.059 120.306 120.400 -0.059 0.000 2.627 81 K HA 0.592 4.912 4.320 -0.000 0.000 0.269 81 K C -0.768 175.797 176.600 -0.059 0.000 1.029 81 K CA -0.736 55.514 56.287 -0.062 0.000 1.026 81 K CB 0.618 33.068 32.500 -0.083 0.000 1.350 81 K HN 0.309 nan 8.250 nan 0.000 0.506 82 C N 0.942 120.207 119.300 -0.059 0.000 2.321 82 C HA 0.789 5.249 4.460 -0.000 0.000 0.323 82 C C -0.117 174.836 174.990 -0.061 0.000 1.191 82 C CA -0.001 58.988 59.018 -0.049 0.000 1.455 82 C CB -0.860 26.860 27.740 -0.034 0.000 2.083 82 C HN 0.781 nan 8.230 nan 0.000 0.442 83 G N 4.639 113.400 108.800 -0.065 0.000 2.645 83 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 83 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 83 G C -1.677 173.195 174.900 -0.046 0.000 1.415 83 G CA -0.770 44.285 45.100 -0.075 0.000 0.785 83 G HN 0.885 nan 8.290 nan 0.000 0.483 84 R N -1.174 119.307 120.500 -0.033 0.000 2.549 84 R HA 0.689 5.029 4.340 -0.000 0.000 0.259 84 R C -0.485 175.825 176.300 0.018 0.000 1.095 84 R CA -0.622 55.482 56.100 0.006 0.000 1.148 84 R CB 1.023 31.341 30.300 0.030 0.000 1.181 84 R HN 0.505 nan 8.270 nan 0.000 0.571 85 L N 1.240 122.496 121.223 0.055 0.000 2.312 85 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 85 L C -0.811 176.153 176.870 0.157 0.000 1.070 85 L CA 0.009 54.903 54.840 0.090 0.000 0.805 85 L CB 1.314 43.425 42.059 0.086 0.000 1.174 85 L HN 0.622 nan 8.230 nan 0.000 0.434 86 R N 2.263 122.910 120.500 0.244 0.000 2.744 86 R HA 0.632 4.972 4.340 -0.000 0.000 0.279 86 R C -1.754 174.745 176.300 0.332 0.000 0.977 86 R CA -0.622 55.679 56.100 0.336 0.000 0.906 86 R CB 1.048 31.745 30.300 0.663 0.000 1.197 86 R HN 0.841 nan 8.270 nan 0.000 0.463 87 H N 1.618 120.728 119.070 0.066 0.000 3.042 87 H HA 0.414 4.970 4.556 0.000 0.000 0.345 87 H C -1.619 173.621 175.328 -0.148 0.000 1.052 87 H CA -0.787 55.213 56.048 -0.079 0.000 1.311 87 H CB 1.062 30.747 29.762 -0.128 0.000 1.810 87 H HN 0.550 nan 8.280 nan 0.000 0.505 88 K N 3.716 124.054 120.400 -0.104 0.000 2.292 88 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 88 K C -0.551 175.808 176.600 -0.402 0.000 0.940 88 K CA -0.766 55.360 56.287 -0.268 0.000 0.811 88 K CB 2.213 34.599 32.500 -0.189 0.000 1.120 88 K HN 0.528 nan 8.250 nan 0.000 0.428 89 E N 3.527 123.484 120.200 -0.405 0.000 2.216 89 E HA 0.116 4.466 4.350 -0.000 0.000 0.279 89 E C -1.620 174.887 176.600 -0.154 0.000 0.997 89 E CA -1.845 54.358 56.400 -0.329 0.000 0.817 89 E CB 1.220 30.727 29.700 -0.322 0.000 1.096 89 E HN 0.374 nan 8.360 nan 0.000 0.393 90 P HA 0.052 nan 4.420 nan 0.000 0.232 90 P C 0.995 178.279 177.300 -0.026 0.000 1.170 90 P CA 0.876 63.954 63.100 -0.037 0.000 0.824 90 P CB 0.675 32.378 31.700 0.005 0.000 0.896 91 G N 0.961 109.747 108.800 -0.025 0.000 4.825 91 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.224 91 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.224 91 G C 1.076 175.979 174.900 0.006 0.000 1.356 91 G CA 2.263 47.355 45.100 -0.013 0.000 0.966 91 G HN 0.724 nan 8.290 nan 0.000 0.690 92 S N -3.051 112.651 115.700 0.004 0.000 4.419 92 S HA 0.274 4.744 4.470 -0.000 0.000 0.161 92 S C 2.269 176.873 174.600 0.006 0.000 1.008 92 S CA 1.305 59.512 58.200 0.010 0.000 1.336 92 S CB -0.815 62.390 63.200 0.009 0.000 1.536 92 S HN 1.931 nan 8.310 nan 0.000 0.429 93 G N 2.229 111.028 108.800 -0.001 0.000 2.404 93 G HA2 0.088 4.048 3.960 -0.000 0.000 0.214 93 G HA3 0.088 4.048 3.960 -0.000 0.000 0.214 93 G C 0.735 175.632 174.900 -0.005 0.000 1.189 93 G CA 0.898 45.996 45.100 -0.003 0.000 0.789 93 G HN 0.981 nan 8.290 nan 0.000 0.533 94 S N 1.359 117.053 115.700 -0.011 0.000 2.714 94 S HA 0.280 4.750 4.470 -0.000 0.000 0.318 94 S C 1.562 176.158 174.600 -0.007 0.000 1.219 94 S CA 0.297 58.487 58.200 -0.016 0.000 1.175 94 S CB 0.189 63.371 63.200 -0.029 0.000 0.961 94 S HN 0.445 nan 8.310 nan 0.000 0.518 95 G N 3.869 112.666 108.800 -0.004 0.000 3.135 95 G HA2 0.355 4.315 3.960 -0.000 0.000 0.208 95 G HA3 0.355 4.315 3.960 -0.000 0.000 0.208 95 G C 0.473 175.377 174.900 0.007 0.000 1.212 95 G CA 0.042 45.144 45.100 0.005 0.000 0.928 95 G HN 0.949 nan 8.290 nan 0.000 0.500 96 G N -0.936 107.864 108.800 -0.001 0.000 2.753 96 G HA2 0.588 4.548 3.960 -0.000 0.000 0.282 96 G HA3 0.588 4.548 3.960 -0.000 0.000 0.282 96 G C -0.546 174.348 174.900 -0.009 0.000 1.512 96 G CA -0.002 45.097 45.100 -0.003 0.000 1.076 96 G HN 0.624 nan 8.290 nan 0.000 0.545 97 G N 0.082 108.897 108.800 0.024 0.000 2.739 97 G HA2 0.686 4.646 3.960 -0.000 0.000 0.292 97 G HA3 0.686 4.646 3.960 -0.000 0.000 0.292 97 G C -1.407 173.561 174.900 0.114 0.000 1.444 97 G CA -0.407 44.714 45.100 0.035 0.000 1.144 97 G HN 0.990 nan 8.290 nan 0.000 0.550 98 V N 1.153 121.119 119.914 0.087 0.000 3.232 98 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 98 V C -1.659 174.445 176.094 0.017 0.000 1.311 98 V CA -1.129 61.292 62.300 0.201 0.000 1.061 98 V CB 2.308 34.252 31.823 0.202 0.000 1.085 98 V HN 0.675 nan 8.190 nan 0.000 0.447 99 Y N 0.297 120.623 120.300 0.044 0.000 2.334 99 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 99 Y C -0.571 175.429 175.900 0.166 0.000 0.960 99 Y CA -0.781 57.267 58.100 -0.087 0.000 1.164 99 Y CB 1.335 39.631 38.460 -0.273 0.000 1.155 99 Y HN 0.668 nan 8.280 nan 0.000 0.478 100 W N 3.352 124.695 121.300 0.073 0.000 2.639 100 W HA 0.775 5.435 4.660 0.000 0.000 0.347 100 W C -1.436 175.113 176.519 0.050 0.000 1.067 100 W CA -1.237 56.145 57.345 0.063 0.000 1.218 100 W CB 1.709 31.204 29.460 0.058 0.000 1.393 100 W HN 0.167 nan 8.180 nan 0.000 0.557 101 V N 5.781 125.529 119.914 -0.277 0.000 2.488 101 V HA 0.199 4.319 4.120 -0.000 0.000 0.293 101 V C -0.362 175.329 176.094 -0.671 0.000 1.027 101 V CA -0.866 61.253 62.300 -0.301 0.000 0.862 101 V CB 1.095 32.803 31.823 -0.192 0.000 1.008 101 V HN 0.546 nan 8.190 nan 0.000 0.428 102 D N 3.307 123.350 120.400 -0.595 0.000 2.385 102 D HA 0.755 5.395 4.640 -0.000 0.000 0.254 102 D C -0.599 175.528 176.300 -0.288 0.000 1.053 102 D CA -0.724 52.873 54.000 -0.672 0.000 0.992 102 D CB 2.254 42.740 40.800 -0.523 0.000 1.145 102 D HN 0.379 nan 8.370 nan 0.000 0.523 103 S N -0.315 115.261 115.700 -0.206 0.000 2.570 103 S HA 0.110 4.580 4.470 -0.000 0.000 0.286 103 S C -0.871 173.698 174.600 -0.053 0.000 1.143 103 S CA -0.875 57.263 58.200 -0.103 0.000 0.921 103 S CB 1.607 64.742 63.200 -0.108 0.000 1.108 103 S HN 0.435 nan 8.310 nan 0.000 0.456 104 Q N 2.760 122.550 119.800 -0.017 0.000 2.513 104 Q HA 0.139 4.479 4.340 -0.000 0.000 0.227 104 Q C -0.213 175.790 176.000 0.005 0.000 1.257 104 Q CA 0.116 55.923 55.803 0.008 0.000 0.915 104 Q CB 0.205 28.955 28.738 0.021 0.000 1.507 104 Q HN 0.674 nan 8.270 nan 0.000 0.543 105 Q N -0.112 119.690 119.800 0.004 0.000 2.416 105 Q HA 0.415 4.755 4.340 -0.000 0.000 0.279 105 Q C 0.289 176.304 176.000 0.024 0.000 1.101 105 Q CA -0.902 54.903 55.803 0.005 0.000 0.830 105 Q CB 1.556 30.285 28.738 -0.014 0.000 1.402 105 Q HN -0.031 nan 8.270 nan 0.000 0.445 106 K N 0.583 120.998 120.400 0.026 0.000 1.975 106 K HA -0.102 4.218 4.320 -0.000 0.000 0.224 106 K C 0.544 177.181 176.600 0.061 0.000 1.038 106 K CA 0.918 57.230 56.287 0.041 0.000 1.009 106 K CB -0.345 32.174 32.500 0.033 0.000 0.750 106 K HN 0.666 nan 8.250 nan 0.000 0.445 107 R N 1.294 121.825 120.500 0.051 0.000 2.503 107 R HA -0.182 4.158 4.340 -0.000 0.000 0.271 107 R C -0.655 175.709 176.300 0.107 0.000 0.960 107 R CA 0.348 56.489 56.100 0.068 0.000 1.104 107 R CB -0.008 30.308 30.300 0.027 0.000 0.879 107 R HN 0.217 nan 8.270 nan 0.000 0.420 108 Y N 4.627 124.939 120.300 0.019 0.000 2.310 108 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 108 Y C -0.763 175.154 175.900 0.028 0.000 1.151 108 Y CA -0.835 57.285 58.100 0.032 0.000 1.195 108 Y CB 1.310 39.799 38.460 0.049 0.000 1.210 108 Y HN 0.300 nan 8.280 nan 0.000 0.483 109 V N 5.966 125.347 119.914 -0.888 0.000 2.350 109 V HA 0.525 4.645 4.120 -0.000 0.000 0.285 109 V C -2.604 172.835 176.094 -1.093 0.000 1.014 109 V CA -2.212 59.630 62.300 -0.763 0.000 0.831 109 V CB 0.688 32.321 31.823 -0.317 0.000 1.000 109 V HN 0.754 nan 8.190 nan 0.000 0.433 110 P HA 0.353 nan 4.420 nan 0.000 0.272 110 P C -0.289 176.986 177.300 -0.042 0.000 1.223 110 P CA 0.113 63.036 63.100 -0.296 0.000 0.784 110 P CB 2.304 33.462 31.700 -0.904 0.000 0.923 111 V N 0.977 121.135 119.914 0.406 0.000 6.943 111 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 111 V C 1.255 177.560 176.094 0.352 0.000 1.688 111 V CA -0.323 62.145 62.300 0.280 0.000 0.601 111 V CB -0.500 31.461 31.823 0.231 0.000 1.621 111 V HN 0.334 nan 8.190 nan 0.000 0.359 112 K N 1.133 121.676 120.400 0.238 0.000 3.063 112 K HA 0.361 4.681 4.320 -0.000 0.000 0.353 112 K C 0.760 177.473 176.600 0.188 0.000 1.008 112 K CA 0.756 57.150 56.287 0.178 0.000 1.228 112 K CB -0.876 31.681 32.500 0.094 0.000 1.165 112 K HN 0.785 nan 8.250 nan 0.000 0.495 113 G N 1.484 110.321 108.800 0.061 0.000 2.494 113 G HA2 0.089 4.049 3.960 -0.000 0.000 0.297 113 G HA3 0.089 4.049 3.960 -0.000 0.000 0.297 113 G C -0.774 174.046 174.900 -0.133 0.000 0.971 113 G CA -0.046 45.017 45.100 -0.061 0.000 1.378 113 G HN 0.225 nan 8.290 nan 0.000 0.456 114 D N 0.180 120.327 120.400 -0.423 0.000 2.326 114 D HA 0.344 4.984 4.640 -0.000 0.000 0.248 114 D C 0.085 176.129 176.300 -0.426 0.000 1.001 114 D CA -0.381 53.442 54.000 -0.296 0.000 0.961 114 D CB 1.004 41.682 40.800 -0.202 0.000 1.183 114 D HN 0.538 nan 8.370 nan 0.000 0.502 115 H N -0.596 118.291 119.070 -0.304 0.000 2.541 115 H HA 0.656 5.212 4.556 0.000 0.000 0.316 115 H C -0.717 174.531 175.328 -0.134 0.000 1.043 115 H CA -0.817 55.063 56.048 -0.279 0.000 1.232 115 H CB 0.097 29.800 29.762 -0.099 0.000 1.406 115 H HN -0.072 nan 8.280 nan 0.000 0.469 116 V N 4.201 124.046 119.914 -0.116 0.000 3.078 116 V HA 0.360 4.480 4.120 -0.000 0.000 0.311 116 V C 0.011 176.175 176.094 0.117 0.000 1.138 116 V CA -0.928 61.361 62.300 -0.019 0.000 1.007 116 V CB 2.986 34.862 31.823 0.087 0.000 1.045 116 V HN 0.702 nan 8.190 nan 0.000 0.432 117 I N 1.648 122.278 120.570 0.100 0.000 2.525 117 I HA 0.714 4.884 4.170 -0.000 0.000 0.301 117 I C 0.510 176.680 176.117 0.087 0.000 0.992 117 I CA -0.329 61.047 61.300 0.126 0.000 1.162 117 I CB 1.959 40.012 38.000 0.089 0.000 1.332 117 I HN 0.734 nan 8.210 nan 0.000 0.458 118 G N 5.007 113.853 108.800 0.078 0.000 2.537 118 G HA2 0.778 4.738 3.960 -0.000 0.000 0.308 118 G HA3 0.778 4.738 3.960 -0.000 0.000 0.308 118 G C -1.333 173.588 174.900 0.034 0.000 1.237 118 G CA -0.411 44.729 45.100 0.066 0.000 0.968 118 G HN 0.323 nan 8.290 nan 0.000 0.481 119 I N -0.150 120.442 120.570 0.038 0.000 2.545 119 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 119 I C -0.098 176.028 176.117 0.015 0.000 1.040 119 I CA -1.211 60.101 61.300 0.020 0.000 1.068 119 I CB 2.047 40.067 38.000 0.033 0.000 1.251 119 I HN 0.207 nan 8.210 nan 0.000 0.424 120 V N 4.188 124.092 119.914 -0.017 0.000 2.334 120 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 120 V C 1.107 177.206 176.094 0.007 0.000 1.040 120 V CA -0.342 61.942 62.300 -0.027 0.000 0.866 120 V CB 0.220 31.970 31.823 -0.121 0.000 1.019 120 V HN 0.941 nan 8.190 nan 0.000 0.468 121 T N 3.066 117.645 114.554 0.041 0.000 2.684 121 T HA 0.124 4.474 4.350 -0.000 0.000 0.267 121 T C 0.744 175.477 174.700 0.056 0.000 1.036 121 T CA 1.854 63.984 62.100 0.049 0.000 1.148 121 T CB 0.069 68.973 68.868 0.061 0.000 0.863 121 T HN 1.088 nan 8.240 nan 0.000 0.436 122 A N 0.243 123.114 122.820 0.086 0.000 2.569 122 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 122 A C -1.718 175.986 177.584 0.201 0.000 1.032 122 A CA -1.046 51.055 52.037 0.105 0.000 0.669 122 A CB 1.078 20.129 19.000 0.084 0.000 1.290 122 A HN 0.107 nan 8.150 nan 0.000 0.422 123 K N 0.532 121.062 120.400 0.217 0.000 2.449 123 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 123 K C -0.931 175.778 176.600 0.181 0.000 0.989 123 K CA 0.210 56.712 56.287 0.358 0.000 0.916 123 K CB 1.421 34.208 32.500 0.478 0.000 1.136 123 K HN 0.905 nan 8.250 nan 0.000 0.439 124 S N 3.905 119.674 115.700 0.115 0.000 2.640 124 S HA 0.684 5.154 4.470 -0.000 0.000 0.320 124 S C 0.221 174.811 174.600 -0.016 0.000 1.097 124 S CA 0.386 58.611 58.200 0.042 0.000 1.092 124 S CB -0.162 63.059 63.200 0.035 0.000 0.988 124 S HN 1.241 nan 8.310 nan 0.000 0.470 125 G N 4.932 113.708 108.800 -0.040 0.000 2.601 125 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 125 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 125 G C 0.223 175.019 174.900 -0.173 0.000 1.289 125 G CA 0.343 45.380 45.100 -0.105 0.000 0.920 125 G HN 0.660 nan 8.290 nan 0.000 0.571 126 D N 0.068 120.341 120.400 -0.212 0.000 2.357 126 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 126 D C 1.263 177.404 176.300 -0.266 0.000 0.973 126 D CA 1.533 55.398 54.000 -0.226 0.000 0.912 126 D CB -0.056 40.652 40.800 -0.154 0.000 0.900 126 D HN 0.492 nan 8.370 nan 0.000 0.501 127 I N -0.394 119.986 120.570 -0.317 0.000 2.769 127 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 127 I C -1.030 174.859 176.117 -0.379 0.000 1.128 127 I CA -1.182 59.841 61.300 -0.461 0.000 1.031 127 I CB 2.186 40.076 38.000 -0.183 0.000 1.235 127 I HN -0.336 nan 8.210 nan 0.000 0.423 128 F N 1.428 121.438 119.950 0.099 0.000 2.577 128 F HA 0.701 5.228 4.527 -0.000 0.000 0.318 128 F C -0.635 175.209 175.800 0.075 0.000 1.065 128 F CA -1.646 56.403 58.000 0.080 0.000 0.929 128 F CB 0.737 39.790 39.000 0.088 0.000 1.237 128 F HN 0.157 nan 8.300 nan 0.000 0.468 129 K N 1.516 122.104 120.400 0.313 0.000 2.185 129 K HA 0.683 5.003 4.320 -0.000 0.000 0.269 129 K C -1.002 175.699 176.600 0.168 0.000 0.987 129 K CA -0.978 55.430 56.287 0.202 0.000 0.865 129 K CB 2.537 35.111 32.500 0.123 0.000 1.090 129 K HN 0.633 nan 8.250 nan 0.000 0.450 130 V N 1.119 121.120 119.914 0.145 0.000 2.919 130 V HA 0.402 4.522 4.120 -0.000 0.000 0.316 130 V C -1.307 174.844 176.094 0.095 0.000 1.077 130 V CA -0.572 61.786 62.300 0.097 0.000 0.977 130 V CB 2.104 33.989 31.823 0.104 0.000 1.039 130 V HN 0.850 nan 8.190 nan 0.000 0.441 131 D N 2.124 122.571 120.400 0.079 0.000 2.228 131 D HA 0.608 5.248 4.640 -0.000 0.000 0.247 131 D C -0.029 176.331 176.300 0.100 0.000 0.995 131 D CA -0.094 53.954 54.000 0.081 0.000 0.903 131 D CB 2.188 43.027 40.800 0.065 0.000 1.205 131 D HN 0.307 nan 8.370 nan 0.000 0.459 132 V N 1.427 121.412 119.914 0.119 0.000 3.432 132 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 132 V C 1.177 177.380 176.094 0.182 0.000 1.591 132 V CA 0.023 62.420 62.300 0.161 0.000 1.069 132 V CB 0.445 32.419 31.823 0.251 0.000 0.892 132 V HN 0.920 nan 8.190 nan 0.000 0.436 133 G N 0.918 109.798 108.800 0.134 0.000 2.147 133 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 133 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 133 G C 0.605 175.593 174.900 0.147 0.000 1.005 133 G CA 0.504 45.681 45.100 0.129 0.000 0.713 133 G HN 0.926 nan 8.290 nan 0.000 0.515 134 G N -0.718 108.153 108.800 0.119 0.000 2.546 134 G HA2 0.453 4.413 3.960 -0.000 0.000 0.239 134 G HA3 0.453 4.413 3.960 -0.000 0.000 0.239 134 G C 1.270 176.178 174.900 0.013 0.000 1.476 134 G CA 0.976 46.100 45.100 0.040 0.000 1.064 134 G HN 0.953 nan 8.290 nan 0.000 0.561 135 S N -0.553 115.134 115.700 -0.021 0.000 2.593 135 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 135 S C 0.488 175.085 174.600 -0.006 0.000 0.966 135 S CA 0.899 59.091 58.200 -0.013 0.000 0.914 135 S CB -0.425 62.758 63.200 -0.028 0.000 0.776 135 S HN 0.689 nan 8.310 nan 0.000 0.523 136 E N 0.240 120.437 120.200 -0.004 0.000 2.315 136 E HA 0.430 4.780 4.350 -0.000 0.000 0.256 136 E C -3.170 173.439 176.600 0.014 0.000 1.148 136 E CA -1.184 55.218 56.400 0.004 0.000 0.898 136 E CB -0.092 29.603 29.700 -0.007 0.000 1.708 136 E HN 0.075 nan 8.360 nan 0.000 0.473 137 P HA 0.658 nan 4.420 nan 0.000 0.346 137 P C -0.610 176.703 177.300 0.021 0.000 1.325 137 P CA 0.016 63.140 63.100 0.040 0.000 0.803 137 P CB 0.768 32.501 31.700 0.056 0.000 1.856 138 A N -1.251 121.599 122.820 0.049 0.000 3.065 138 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 138 A C -1.045 176.591 177.584 0.087 0.000 1.213 138 A CA -0.356 51.703 52.037 0.037 0.000 0.667 138 A CB 0.624 19.650 19.000 0.043 0.000 1.412 138 A HN 0.370 nan 8.150 nan 0.000 0.601 139 S N -0.562 115.202 115.700 0.107 0.000 2.543 139 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 139 S C -1.684 173.024 174.600 0.180 0.000 1.148 139 S CA -0.378 57.907 58.200 0.141 0.000 0.914 139 S CB 1.423 64.668 63.200 0.074 0.000 1.096 139 S HN 0.684 nan 8.310 nan 0.000 0.471 140 L N 3.071 124.473 121.223 0.298 0.000 2.365 140 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 140 L C 0.359 177.267 176.870 0.065 0.000 1.000 140 L CA -0.527 54.518 54.840 0.342 0.000 0.819 140 L CB 2.043 44.500 42.059 0.664 0.000 1.284 140 L HN 0.899 nan 8.230 nan 0.000 0.418 141 S N 2.347 118.081 115.700 0.057 0.000 2.584 141 S HA -0.041 4.429 4.470 -0.000 0.000 0.270 141 S C 0.423 175.017 174.600 -0.010 0.000 1.346 141 S CA -0.182 57.998 58.200 -0.033 0.000 1.018 141 S CB 0.455 63.678 63.200 0.039 0.000 0.899 141 S HN 0.617 nan 8.310 nan 0.000 0.542 142 Y N 2.225 122.419 120.300 -0.176 0.000 2.519 142 Y HA 0.358 4.908 4.550 -0.000 0.000 0.311 142 Y C 0.075 176.052 175.900 0.129 0.000 1.207 142 Y CA -0.562 57.502 58.100 -0.060 0.000 1.289 142 Y CB -0.628 37.773 38.460 -0.099 0.000 1.059 142 Y HN 0.610 nan 8.280 nan 0.000 0.507 143 L N -2.640 118.689 121.223 0.176 0.000 2.752 143 L HA 0.534 4.874 4.340 -0.000 0.000 0.257 143 L C -0.312 176.612 176.870 0.089 0.000 0.968 143 L CA -0.418 54.509 54.840 0.145 0.000 0.953 143 L CB 1.181 43.300 42.059 0.100 0.000 1.286 143 L HN -0.197 nan 8.230 nan 0.000 0.443 144 S N 1.802 117.524 115.700 0.037 0.000 2.967 144 S HA 0.379 4.849 4.470 -0.000 0.000 0.236 144 S C -0.294 173.927 174.600 -0.631 0.000 0.804 144 S CA -0.232 57.787 58.200 -0.302 0.000 1.223 144 S CB 0.002 62.970 63.200 -0.387 0.000 1.268 144 S HN 0.652 nan 8.310 nan 0.000 0.573 145 F N 2.556 122.503 119.950 -0.005 0.000 2.810 145 F HA 0.264 4.791 4.527 -0.000 0.000 0.353 145 F C 0.732 176.518 175.800 -0.024 0.000 1.227 145 F CA -0.447 57.543 58.000 -0.017 0.000 1.210 145 F CB 0.082 39.066 39.000 -0.027 0.000 1.039 145 F HN 0.307 nan 8.300 nan 0.000 0.509 146 E N -0.241 120.005 120.200 0.078 0.000 2.328 146 E HA -0.179 4.171 4.350 -0.000 0.000 0.233 146 E C -0.026 176.606 176.600 0.055 0.000 1.219 146 E CA 0.536 56.966 56.400 0.049 0.000 0.717 146 E CB -1.720 28.000 29.700 0.033 0.000 1.210 146 E HN 0.486 nan 8.360 nan 0.000 0.381 147 G N -0.578 108.258 108.800 0.061 0.000 2.620 147 G HA2 0.721 4.681 3.960 -0.000 0.000 0.301 147 G HA3 0.721 4.681 3.960 -0.000 0.000 0.301 147 G C -0.605 174.306 174.900 0.019 0.000 1.347 147 G CA -0.429 44.689 45.100 0.029 0.000 0.971 147 G HN 0.592 nan 8.290 nan 0.000 0.488 148 A N 0.796 123.628 122.820 0.020 0.000 2.252 148 A HA 0.821 5.141 4.320 -0.000 0.000 0.305 148 A C 1.039 178.650 177.584 0.044 0.000 1.097 148 A CA -0.219 51.842 52.037 0.040 0.000 0.849 148 A CB 0.101 19.125 19.000 0.040 0.000 1.142 148 A HN 0.926 nan 8.150 nan 0.000 0.499 149 T N 0.715 115.338 114.554 0.114 0.000 2.672 149 T HA 0.106 4.456 4.350 -0.000 0.000 0.367 149 T C 0.109 174.869 174.700 0.100 0.000 1.064 149 T CA 1.561 63.778 62.100 0.195 0.000 1.113 149 T CB -0.272 68.735 68.868 0.231 0.000 1.036 149 T HN 0.804 nan 8.240 nan 0.000 0.538 150 K N -0.297 120.184 120.400 0.134 0.000 3.244 150 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 150 K C -0.265 176.336 176.600 0.001 0.000 1.016 150 K CA 0.666 56.995 56.287 0.070 0.000 0.754 150 K CB -1.025 31.507 32.500 0.052 0.000 1.326 150 K HN 0.305 nan 8.250 nan 0.000 0.465 151 R N 0.396 120.854 120.500 -0.070 0.000 2.739 151 R HA 0.274 4.614 4.340 -0.000 0.000 0.271 151 R C 0.027 176.199 176.300 -0.214 0.000 1.010 151 R CA -0.714 55.311 56.100 -0.126 0.000 0.897 151 R CB 1.067 31.296 30.300 -0.118 0.000 1.236 151 R HN 0.412 nan 8.270 nan 0.000 0.466 152 N N -0.493 118.086 118.700 -0.202 0.000 2.654 152 N HA -0.315 4.425 4.740 -0.000 0.000 0.248 152 N C 0.533 175.904 175.510 -0.232 0.000 1.116 152 N CA 1.530 54.406 53.050 -0.289 0.000 0.730 152 N CB -0.670 37.502 38.487 -0.526 0.000 1.040 152 N HN 0.588 nan 8.380 nan 0.000 0.548 153 R N 1.265 121.688 120.500 -0.128 0.000 2.107 153 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 153 R C -0.772 175.492 176.300 -0.060 0.000 1.138 153 R CA 1.957 58.032 56.100 -0.042 0.000 0.900 153 R CB -1.357 28.949 30.300 0.011 0.000 0.814 153 R HN 0.413 nan 8.270 nan 0.000 0.437 154 P HA -0.042 nan 4.420 nan 0.000 0.236 154 P C -0.826 176.411 177.300 -0.105 0.000 1.172 154 P CA 0.904 63.967 63.100 -0.062 0.000 0.759 154 P CB -0.121 31.552 31.700 -0.045 0.000 0.843 155 N N 0.611 119.220 118.700 -0.153 0.000 3.131 155 N HA 0.260 5.000 4.740 -0.000 0.000 0.312 155 N C -0.668 174.635 175.510 -0.345 0.000 1.433 155 N CA -0.126 52.786 53.050 -0.230 0.000 1.141 155 N CB 0.948 39.285 38.487 -0.249 0.000 1.431 155 N HN -0.075 nan 8.380 nan 0.000 0.523 156 V N 1.116 120.867 119.914 -0.272 0.000 2.925 156 V HA 0.021 4.141 4.120 -0.000 0.000 0.244 156 V C -1.649 174.314 176.094 -0.217 0.000 1.801 156 V CA -0.683 61.415 62.300 -0.336 0.000 0.828 156 V CB 1.655 33.276 31.823 -0.335 0.000 1.220 156 V HN 0.215 nan 8.190 nan 0.000 0.506 157 Q N 2.490 122.163 119.800 -0.211 0.000 2.353 157 Q HA 0.565 4.905 4.340 -0.000 0.000 0.275 157 Q C -0.540 175.395 176.000 -0.108 0.000 1.029 157 Q CA -0.628 55.100 55.803 -0.125 0.000 0.848 157 Q CB 2.719 31.406 28.738 -0.085 0.000 1.390 157 Q HN 0.656 nan 8.270 nan 0.000 0.401 158 V N 0.507 120.384 119.914 -0.061 0.000 2.953 158 V HA 0.213 4.333 4.120 -0.000 0.000 0.304 158 V C 1.551 177.626 176.094 -0.032 0.000 1.138 158 V CA 1.341 63.620 62.300 -0.035 0.000 1.266 158 V CB -0.185 31.636 31.823 -0.004 0.000 0.923 158 V HN 1.070 nan 8.190 nan 0.000 0.505 159 G N 1.662 110.449 108.800 -0.021 0.000 2.189 159 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 159 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 159 G C 0.121 175.007 174.900 -0.022 0.000 0.975 159 G CA 0.429 45.523 45.100 -0.011 0.000 0.644 159 G HN 0.782 nan 8.290 nan 0.000 0.537 160 D N -0.610 119.759 120.400 -0.051 0.000 2.447 160 D HA 0.605 5.245 4.640 -0.000 0.000 0.265 160 D C 0.510 176.774 176.300 -0.060 0.000 1.250 160 D CA 0.065 54.025 54.000 -0.067 0.000 1.046 160 D CB 0.809 41.544 40.800 -0.109 0.000 1.095 160 D HN 0.106 nan 8.370 nan 0.000 0.555 161 L N 0.189 121.361 121.223 -0.084 0.000 2.341 161 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 161 L C -0.625 176.196 176.870 -0.082 0.000 1.009 161 L CA -0.569 54.221 54.840 -0.084 0.000 0.819 161 L CB 1.597 43.572 42.059 -0.140 0.000 1.323 161 L HN 0.228 nan 8.230 nan 0.000 0.425 162 I N 0.792 121.346 120.570 -0.028 0.000 2.841 162 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 162 I C -1.509 174.676 176.117 0.114 0.000 1.304 162 I CA -0.530 60.790 61.300 0.033 0.000 1.019 162 I CB 1.937 39.977 38.000 0.067 0.000 1.282 162 I HN 0.310 nan 8.210 nan 0.000 0.432 163 Y N 3.104 123.373 120.300 -0.051 0.000 2.328 163 Y HA 0.869 5.419 4.550 -0.000 0.000 0.337 163 Y C -0.026 175.852 175.900 -0.037 0.000 0.966 163 Y CA -1.112 56.959 58.100 -0.049 0.000 1.136 163 Y CB 1.533 39.950 38.460 -0.071 0.000 1.170 163 Y HN 0.710 nan 8.280 nan 0.000 0.470 164 G N 5.015 113.679 108.800 -0.228 0.000 2.718 164 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 164 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 164 G C -2.030 172.643 174.900 -0.378 0.000 1.421 164 G CA -0.956 43.983 45.100 -0.267 0.000 0.902 164 G HN 0.380 nan 8.290 nan 0.000 0.501 165 Q N 0.705 120.294 119.800 -0.353 0.000 2.331 165 Q HA 0.419 4.759 4.340 -0.000 0.000 0.267 165 Q C -1.018 174.821 176.000 -0.269 0.000 1.006 165 Q CA -0.537 55.011 55.803 -0.424 0.000 0.818 165 Q CB 2.219 30.768 28.738 -0.315 0.000 1.276 165 Q HN 0.603 nan 8.270 nan 0.000 0.450 166 F N -0.958 118.988 119.950 -0.007 0.000 2.421 166 F HA 0.468 4.995 4.527 0.000 0.000 0.337 166 F C 1.182 176.986 175.800 0.007 0.000 1.105 166 F CA -1.161 56.842 58.000 0.005 0.000 1.049 166 F CB 0.569 39.588 39.000 0.033 0.000 1.139 166 F HN 0.222 nan 8.300 nan 0.000 0.479 167 V N 0.058 120.104 119.914 0.221 0.000 3.174 167 V HA 0.111 4.231 4.120 -0.000 0.000 0.254 167 V C 0.357 176.546 176.094 0.158 0.000 1.120 167 V CA 0.371 62.757 62.300 0.144 0.000 1.114 167 V CB -0.251 31.611 31.823 0.066 0.000 0.756 167 V HN 0.654 nan 8.190 nan 0.000 0.467 168 V N -0.554 119.456 119.914 0.160 0.000 2.326 168 V HA 0.964 5.084 4.120 -0.000 0.000 0.281 168 V C -0.200 175.898 176.094 0.006 0.000 1.015 168 V CA -0.346 62.000 62.300 0.077 0.000 0.823 168 V CB 0.314 32.163 31.823 0.043 0.000 1.009 168 V HN 0.637 nan 8.190 nan 0.000 0.436 169 A N 4.733 127.547 122.820 -0.010 0.000 2.547 169 A HA 0.797 5.117 4.320 -0.000 0.000 0.279 169 A C -0.636 176.923 177.584 -0.041 0.000 1.088 169 A CA -0.402 51.570 52.037 -0.109 0.000 0.796 169 A CB 0.867 19.726 19.000 -0.236 0.000 1.308 169 A HN 1.284 nan 8.150 nan 0.000 0.415 170 N N 1.107 119.782 118.700 -0.042 0.000 2.397 170 N HA 0.392 5.132 4.740 -0.000 0.000 0.291 170 N C 0.517 176.010 175.510 -0.029 0.000 1.065 170 N CA -0.974 52.065 53.050 -0.019 0.000 0.884 170 N CB 1.600 40.085 38.487 -0.004 0.000 1.551 170 N HN 0.341 nan 8.380 nan 0.000 0.487 171 K N 0.805 121.192 120.400 -0.023 0.000 2.113 171 K HA -0.322 3.998 4.320 -0.000 0.000 0.224 171 K C 0.144 176.727 176.600 -0.029 0.000 0.975 171 K CA 2.462 58.734 56.287 -0.026 0.000 0.973 171 K CB -0.537 31.954 32.500 -0.015 0.000 0.867 171 K HN 0.673 nan 8.250 nan 0.000 0.470 172 D N 0.071 120.458 120.400 -0.021 0.000 2.349 172 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 172 D C 0.850 177.138 176.300 -0.021 0.000 1.029 172 D CA 0.461 54.450 54.000 -0.020 0.000 0.879 172 D CB 0.175 40.967 40.800 -0.014 0.000 0.906 172 D HN 0.284 nan 8.370 nan 0.000 0.528 173 M N 0.325 119.910 119.600 -0.025 0.000 2.761 173 M HA 0.258 4.738 4.480 -0.000 0.000 0.305 173 M C -0.616 175.660 176.300 -0.039 0.000 1.235 173 M CA -0.708 54.577 55.300 -0.026 0.000 0.850 173 M CB 3.020 35.608 32.600 -0.019 0.000 1.744 173 M HN -0.311 nan 8.290 nan 0.000 0.480 174 E N 2.106 122.284 120.200 -0.037 0.000 2.283 174 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 174 E C -2.607 173.953 176.600 -0.066 0.000 1.045 174 E CA -1.943 54.427 56.400 -0.051 0.000 0.884 174 E CB 1.381 31.061 29.700 -0.034 0.000 1.106 174 E HN 0.343 nan 8.360 nan 0.000 0.408 175 P HA 0.302 nan 4.420 nan 0.000 0.292 175 P C -1.555 175.702 177.300 -0.072 0.000 1.300 175 P CA -0.543 62.473 63.100 -0.140 0.000 0.900 175 P CB 1.508 33.005 31.700 -0.338 0.000 1.139 176 E N 1.562 121.758 120.200 -0.007 0.000 2.340 176 E HA 0.560 4.910 4.350 -0.000 0.000 0.273 176 E C -0.338 176.362 176.600 0.168 0.000 0.891 176 E CA -0.884 55.559 56.400 0.070 0.000 0.757 176 E CB 2.310 32.042 29.700 0.055 0.000 1.231 176 E HN 0.463 nan 8.360 nan 0.000 0.439 177 M N -0.405 119.314 119.600 0.198 0.000 2.761 177 M HA 0.820 5.300 4.480 -0.000 0.000 0.305 177 M C -1.092 175.262 176.300 0.090 0.000 1.235 177 M CA -0.893 54.538 55.300 0.217 0.000 0.850 177 M CB 1.702 34.471 32.600 0.282 0.000 1.744 177 M HN 0.293 nan 8.290 nan 0.000 0.480 178 V N -0.797 119.118 119.914 0.001 0.000 3.158 178 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 178 V C -0.330 175.639 176.094 -0.207 0.000 1.181 178 V CA -0.629 61.607 62.300 -0.106 0.000 1.054 178 V CB 2.010 33.771 31.823 -0.103 0.000 1.085 178 V HN 1.190 nan 8.190 nan 0.000 0.446 179 C N 0.149 119.236 119.300 -0.355 0.000 3.757 179 C HA 0.399 4.859 4.460 -0.000 0.000 0.358 179 C C 0.801 175.615 174.990 -0.293 0.000 1.484 179 C CA -0.246 58.538 59.018 -0.389 0.000 1.862 179 C CB -0.670 26.649 27.740 -0.703 0.000 2.654 179 C HN 0.752 nan 8.230 nan 0.000 0.699 180 I N -0.679 119.736 120.570 -0.259 0.000 3.276 180 I HA 0.425 4.595 4.170 -0.000 0.000 0.306 180 I C -0.007 176.040 176.117 -0.117 0.000 1.060 180 I CA 0.375 61.581 61.300 -0.157 0.000 1.133 180 I CB 0.356 38.284 38.000 -0.121 0.000 1.473 180 I HN -0.132 nan 8.210 nan 0.000 0.649 181 D N 1.156 121.509 120.400 -0.080 0.000 3.088 181 D HA 0.113 4.753 4.640 -0.000 0.000 0.310 181 D C 1.468 177.737 176.300 -0.052 0.000 1.351 181 D CA 0.135 54.095 54.000 -0.066 0.000 0.921 181 D CB 0.444 41.214 40.800 -0.049 0.000 1.045 181 D HN 0.740 nan 8.370 nan 0.000 0.504 182 S N -1.015 114.653 115.700 -0.054 0.000 2.421 182 S HA -0.311 4.159 4.470 -0.000 0.000 0.239 182 S C 2.164 176.746 174.600 -0.030 0.000 1.054 182 S CA 1.061 59.238 58.200 -0.039 0.000 1.035 182 S CB -0.814 62.364 63.200 -0.036 0.000 0.840 182 S HN 0.525 nan 8.310 nan 0.000 0.475 183 C N 1.133 120.413 119.300 -0.033 0.000 2.403 183 C HA 0.153 4.613 4.460 -0.000 0.000 0.279 183 C C 2.322 177.299 174.990 -0.022 0.000 1.269 183 C CA 0.778 59.780 59.018 -0.027 0.000 1.774 183 C CB -1.689 26.033 27.740 -0.030 0.000 1.993 183 C HN 0.877 nan 8.230 nan 0.000 0.496 184 G N -2.307 106.479 108.800 -0.023 0.000 4.750 184 G HA2 0.331 4.291 3.960 -0.000 0.000 0.266 184 G HA3 0.331 4.291 3.960 -0.000 0.000 0.266 184 G C 0.460 175.348 174.900 -0.019 0.000 1.000 184 G CA -0.134 44.955 45.100 -0.018 0.000 0.776 184 G HN 0.157 nan 8.290 nan 0.000 0.357 185 R N -0.654 119.832 120.500 -0.025 0.000 3.932 185 R HA -0.240 4.100 4.340 -0.000 0.000 0.318 185 R C 1.412 177.698 176.300 -0.025 0.000 1.219 185 R CA 1.018 57.102 56.100 -0.026 0.000 0.889 185 R CB -2.018 28.271 30.300 -0.018 0.000 1.309 185 R HN 0.857 nan 8.270 nan 0.000 0.537 186 A N -0.057 122.748 122.820 -0.025 0.000 2.404 186 A HA 0.378 4.698 4.320 -0.000 0.000 0.258 186 A C 0.263 177.832 177.584 -0.024 0.000 1.644 186 A CA 0.419 52.444 52.037 -0.019 0.000 0.847 186 A CB 0.179 19.169 19.000 -0.017 0.000 1.473 186 A HN 0.347 nan 8.150 nan 0.000 0.602 187 N N -1.486 117.204 118.700 -0.017 0.000 2.653 187 N HA 0.316 5.056 4.740 -0.000 0.000 0.261 187 N C 0.138 175.646 175.510 -0.004 0.000 1.216 187 N CA 0.433 53.474 53.050 -0.015 0.000 0.784 187 N CB 1.428 39.918 38.487 0.005 0.000 1.327 187 N HN 0.682 nan 8.380 nan 0.000 0.539 188 G N 0.796 109.586 108.800 -0.016 0.000 2.921 188 G HA2 0.081 4.041 3.960 -0.000 0.000 0.213 188 G HA3 0.081 4.041 3.960 -0.000 0.000 0.213 188 G C 0.555 175.495 174.900 0.067 0.000 1.143 188 G CA 0.120 45.228 45.100 0.015 0.000 0.764 188 G HN 0.378 nan 8.290 nan 0.000 0.542 189 M N 1.271 120.883 119.600 0.021 0.000 2.093 189 M HA 0.592 5.072 4.480 -0.000 0.000 0.297 189 M C -0.343 176.007 176.300 0.083 0.000 0.938 189 M CA -0.904 54.449 55.300 0.087 0.000 0.920 189 M CB 1.237 33.753 32.600 -0.141 0.000 1.517 189 M HN -0.075 nan 8.290 nan 0.000 0.427 190 G N 1.562 110.438 108.800 0.127 0.000 2.489 190 G HA2 0.514 4.474 3.960 -0.000 0.000 0.327 190 G HA3 0.514 4.474 3.960 -0.000 0.000 0.327 190 G C 0.290 175.236 174.900 0.077 0.000 1.189 190 G CA -0.864 44.304 45.100 0.113 0.000 0.962 190 G HN 0.544 nan 8.290 nan 0.000 0.486 191 V N 1.520 121.482 119.914 0.079 0.000 3.354 191 V HA -0.041 4.079 4.120 -0.000 0.000 0.271 191 V C 1.213 177.208 176.094 -0.164 0.000 1.242 191 V CA 0.806 63.095 62.300 -0.018 0.000 1.230 191 V CB -2.817 28.963 31.823 -0.071 0.000 1.000 191 V HN 0.566 nan 8.190 nan 0.000 0.519 192 I N -1.672 118.744 120.570 -0.257 0.000 9.256 192 I HA -0.179 3.991 4.170 -0.000 0.000 0.140 192 I C 1.084 176.829 176.117 -0.620 0.000 1.871 192 I CA 0.497 61.440 61.300 -0.595 0.000 2.039 192 I CB -1.015 36.606 38.000 -0.632 0.000 3.985 192 I HN 0.391 nan 8.210 nan 0.000 0.170 193 G N 0.935 109.097 108.800 -1.062 0.000 2.611 193 G HA2 0.300 4.260 3.960 -0.000 0.000 0.273 193 G HA3 0.300 4.260 3.960 -0.000 0.000 0.273 193 G C 0.417 175.261 174.900 -0.093 0.000 1.305 193 G CA 0.074 44.903 45.100 -0.451 0.000 1.010 193 G HN 0.780 nan 8.290 nan 0.000 0.509 194 Q N -0.637 119.207 119.800 0.074 0.000 2.096 194 Q HA 0.056 4.396 4.340 -0.000 0.000 0.197 194 Q C 0.080 176.158 176.000 0.131 0.000 0.964 194 Q CA 1.284 57.133 55.803 0.076 0.000 0.838 194 Q CB 0.117 28.899 28.738 0.074 0.000 0.906 194 Q HN 0.761 nan 8.270 nan 0.000 0.444 195 D N -2.233 118.317 120.400 0.249 0.000 2.596 195 D HA 0.614 5.254 4.640 -0.000 0.000 0.262 195 D C -0.005 176.548 176.300 0.421 0.000 1.210 195 D CA -0.323 53.816 54.000 0.232 0.000 0.873 195 D CB 1.427 42.297 40.800 0.117 0.000 1.408 195 D HN 0.113 nan 8.370 nan 0.000 0.441 196 G N -1.382 107.579 108.800 0.268 0.000 2.351 196 G HA2 0.484 4.444 3.960 -0.000 0.000 0.279 196 G HA3 0.484 4.444 3.960 -0.000 0.000 0.279 196 G C -2.374 172.495 174.900 -0.052 0.000 1.297 196 G CA -0.296 44.805 45.100 0.002 0.000 0.886 196 G HN 0.883 nan 8.290 nan 0.000 0.493 197 L N -0.922 120.079 121.223 -0.369 0.000 2.505 197 L HA 0.935 5.275 4.340 -0.000 0.000 0.259 197 L C -1.859 175.165 176.870 0.256 0.000 0.952 197 L CA -0.726 54.112 54.840 -0.003 0.000 0.840 197 L CB 1.997 43.986 42.059 -0.117 0.000 1.358 197 L HN 0.984 nan 8.230 nan 0.000 0.409 198 L N 4.927 126.392 121.223 0.404 0.000 2.386 198 L HA 0.838 5.178 4.340 -0.000 0.000 0.271 198 L C -1.507 175.662 176.870 0.499 0.000 0.993 198 L CA -0.235 54.865 54.840 0.432 0.000 0.819 198 L CB 1.785 44.018 42.059 0.290 0.000 1.294 198 L HN 0.578 nan 8.230 nan 0.000 0.414 199 F N 1.433 121.424 119.950 0.069 0.000 2.581 199 F HA 0.619 5.146 4.527 -0.000 0.000 0.311 199 F C -0.092 175.736 175.800 0.046 0.000 1.113 199 F CA -1.227 56.801 58.000 0.046 0.000 0.935 199 F CB 1.120 40.136 39.000 0.026 0.000 1.232 199 F HN 0.308 nan 8.300 nan 0.000 0.445 200 K N 1.263 121.707 120.400 0.074 0.000 2.274 200 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 200 K C -0.823 175.759 176.600 -0.031 0.000 1.005 200 K CA 0.158 56.446 56.287 0.001 0.000 0.864 200 K CB 0.731 33.259 32.500 0.047 0.000 1.013 200 K HN 0.687 nan 8.250 nan 0.000 0.519 201 V N -2.199 117.692 119.914 -0.038 0.000 2.966 201 V HA 0.124 4.244 4.120 -0.000 0.000 0.288 201 V C -0.552 175.532 176.094 -0.017 0.000 1.380 201 V CA -1.288 60.991 62.300 -0.035 0.000 0.966 201 V CB 1.304 33.061 31.823 -0.109 0.000 1.115 201 V HN 0.729 nan 8.190 nan 0.000 0.436 202 T N 4.381 118.936 114.554 0.002 0.000 2.871 202 T HA 0.204 4.554 4.350 -0.000 0.000 0.296 202 T C 1.285 175.988 174.700 0.004 0.000 0.998 202 T CA 0.233 62.340 62.100 0.012 0.000 1.162 202 T CB 0.492 69.369 68.868 0.015 0.000 0.947 202 T HN 0.610 nan 8.240 nan 0.000 0.536 203 L N 4.442 125.680 121.223 0.026 0.000 2.013 203 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 203 L C 2.807 179.697 176.870 0.035 0.000 1.073 203 L CA 2.188 57.053 54.840 0.042 0.000 0.753 203 L CB -1.566 40.545 42.059 0.087 0.000 0.890 203 L HN 0.886 nan 8.230 nan 0.000 0.432 204 G N -0.635 108.185 108.800 0.035 0.000 2.597 204 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 204 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 204 G C 1.573 176.469 174.900 -0.005 0.000 1.135 204 G CA 1.424 46.539 45.100 0.025 0.000 0.759 204 G HN 0.300 nan 8.290 nan 0.000 0.595 205 L N 0.539 121.747 121.223 -0.025 0.000 2.023 205 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 205 L C 2.878 179.711 176.870 -0.062 0.000 1.073 205 L CA 0.980 55.787 54.840 -0.055 0.000 0.745 205 L CB -0.727 41.297 42.059 -0.059 0.000 0.900 205 L HN 0.244 nan 8.230 nan 0.000 0.435 206 I N -0.686 119.848 120.570 -0.059 0.000 2.185 206 I HA -0.390 3.780 4.170 -0.000 0.000 0.246 206 I C 2.630 178.727 176.117 -0.035 0.000 1.088 206 I CA 1.459 62.714 61.300 -0.075 0.000 1.347 206 I CB -0.568 37.399 38.000 -0.056 0.000 1.041 206 I HN 0.241 nan 8.210 nan 0.000 0.415 207 R N 1.181 121.685 120.500 0.006 0.000 2.082 207 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 207 R C 2.387 178.689 176.300 0.004 0.000 1.140 207 R CA 1.503 57.622 56.100 0.032 0.000 0.920 207 R CB -0.517 29.821 30.300 0.064 0.000 0.828 207 R HN 0.276 nan 8.270 nan 0.000 0.430 208 K N 0.740 121.134 120.400 -0.010 0.000 2.160 208 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 208 K C 2.029 178.602 176.600 -0.044 0.000 1.047 208 K CA 1.172 57.443 56.287 -0.027 0.000 0.930 208 K CB -0.150 32.325 32.500 -0.043 0.000 0.720 208 K HN 0.147 nan 8.250 nan 0.000 0.450 209 L N -0.059 121.121 121.223 -0.071 0.000 2.313 209 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 209 L C 1.715 178.524 176.870 -0.101 0.000 1.119 209 L CA 0.303 55.073 54.840 -0.117 0.000 0.809 209 L CB 0.055 41.988 42.059 -0.209 0.000 0.933 209 L HN 0.096 nan 8.230 nan 0.000 0.449 210 L N -0.378 120.819 121.223 -0.042 0.000 2.693 210 L HA 0.385 4.725 4.340 -0.000 0.000 0.235 210 L C 1.177 178.065 176.870 0.030 0.000 1.127 210 L CA -0.121 54.731 54.840 0.020 0.000 0.914 210 L CB -0.225 41.889 42.059 0.092 0.000 1.193 210 L HN 0.002 nan 8.230 nan 0.000 0.502 211 A N 1.307 124.133 122.820 0.010 0.000 2.545 211 A HA 0.252 4.572 4.320 -0.000 0.000 0.253 211 A C -1.164 176.424 177.584 0.008 0.000 1.074 211 A CA -0.560 51.481 52.037 0.006 0.000 0.760 211 A CB -0.430 18.568 19.000 -0.003 0.000 1.005 211 A HN 0.267 nan 8.150 nan 0.000 0.506 212 P HA -0.224 nan 4.420 nan 0.000 0.217 212 P C 0.408 177.711 177.300 0.006 0.000 1.151 212 P CA 1.778 64.883 63.100 0.007 0.000 0.849 212 P CB -0.113 31.586 31.700 -0.002 0.000 0.787 213 D N -0.266 120.134 120.400 -0.000 0.000 2.344 213 D HA 0.007 4.647 4.640 -0.000 0.000 0.242 213 D C 0.295 176.594 176.300 -0.002 0.000 1.159 213 D CA -0.564 53.435 54.000 -0.002 0.000 0.859 213 D CB -1.544 39.252 40.800 -0.007 0.000 0.925 213 D HN 0.218 nan 8.370 nan 0.000 0.510 214 C N -1.110 118.192 119.300 0.002 0.000 2.369 214 C HA 0.522 4.982 4.460 -0.000 0.000 0.322 214 C C 1.120 176.119 174.990 0.015 0.000 1.258 214 C CA -0.766 58.252 59.018 -0.001 0.000 1.487 214 C CB 1.731 29.466 27.740 -0.009 0.000 2.165 214 C HN 0.216 nan 8.230 nan 0.000 0.483 215 E N 1.570 121.780 120.200 0.016 0.000 2.299 215 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 215 E C 1.474 178.121 176.600 0.077 0.000 0.998 215 E CA 0.710 57.133 56.400 0.039 0.000 0.851 215 E CB 0.044 29.762 29.700 0.029 0.000 0.795 215 E HN 0.834 nan 8.360 nan 0.000 0.492 216 I N 1.789 122.404 120.570 0.076 0.000 2.147 216 I HA -0.385 3.785 4.170 -0.000 0.000 0.245 216 I C 2.298 178.527 176.117 0.186 0.000 1.059 216 I CA 1.606 63.009 61.300 0.171 0.000 1.320 216 I CB -0.852 37.214 38.000 0.110 0.000 1.021 216 I HN 0.159 nan 8.210 nan 0.000 0.415 217 I N 0.230 120.874 120.570 0.124 0.000 2.091 217 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 217 I C 2.599 178.797 176.117 0.135 0.000 1.061 217 I CA 1.866 63.263 61.300 0.162 0.000 1.317 217 I CB -1.180 36.905 38.000 0.142 0.000 1.031 217 I HN 0.377 nan 8.210 nan 0.000 0.401 218 Q N 1.107 120.967 119.800 0.101 0.000 2.137 218 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 218 Q C 1.860 177.914 176.000 0.090 0.000 0.960 218 Q CA 1.160 57.011 55.803 0.079 0.000 0.847 218 Q CB -0.823 27.954 28.738 0.064 0.000 0.915 218 Q HN 0.576 nan 8.270 nan 0.000 0.448 219 E N 0.799 121.073 120.200 0.125 0.000 2.130 219 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 219 E C 1.996 178.721 176.600 0.210 0.000 0.998 219 E CA 1.501 58.013 56.400 0.186 0.000 0.806 219 E CB 0.174 30.016 29.700 0.237 0.000 0.738 219 E HN 0.230 nan 8.360 nan 0.000 0.459 220 V N 0.049 120.050 119.914 0.144 0.000 3.129 220 V HA -0.070 4.050 4.120 -0.000 0.000 0.259 220 V C 2.233 178.271 176.094 -0.094 0.000 1.116 220 V CA 1.129 63.401 62.300 -0.047 0.000 1.127 220 V CB -0.302 31.491 31.823 -0.049 0.000 0.742 220 V HN 0.308 nan 8.190 nan 0.000 0.474 221 G N 0.533 109.322 108.800 -0.018 0.000 2.605 221 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 221 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 221 G C 1.339 176.153 174.900 -0.143 0.000 1.092 221 G CA 0.958 46.037 45.100 -0.036 0.000 0.730 221 G HN 0.478 nan 8.290 nan 0.000 0.588 222 K N -0.455 119.852 120.400 -0.155 0.000 2.011 222 K HA 0.130 4.450 4.320 -0.000 0.000 0.215 222 K C 0.566 176.758 176.600 -0.679 0.000 0.978 222 K CA -0.313 55.838 56.287 -0.226 0.000 1.028 222 K CB -0.683 31.766 32.500 -0.085 0.000 0.968 222 K HN 0.106 nan 8.250 nan 0.000 0.511 223 L N 1.177 122.128 121.223 -0.453 0.000 4.459 223 L HA -0.239 4.101 4.340 -0.000 0.000 0.554 223 L C -0.678 175.709 176.870 -0.805 0.000 1.098 223 L CA 1.402 55.967 54.840 -0.458 0.000 0.521 223 L CB -1.053 40.808 42.059 -0.329 0.000 0.599 223 L HN 0.261 nan 8.230 nan 0.000 1.090 224 Y N 2.414 122.687 120.300 -0.045 0.000 2.524 224 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 224 Y C -1.816 174.059 175.900 -0.041 0.000 1.005 224 Y CA -1.766 56.310 58.100 -0.040 0.000 1.025 224 Y CB 1.643 40.088 38.460 -0.026 0.000 1.275 224 Y HN 0.502 nan 8.280 nan 0.000 0.460 225 P HA 0.461 nan 4.420 nan 0.000 0.303 225 P C -1.669 175.643 177.300 0.019 0.000 1.350 225 P CA -0.405 62.789 63.100 0.156 0.000 0.880 225 P CB 2.238 34.004 31.700 0.111 0.000 1.018 226 L N 2.363 123.574 121.223 -0.020 0.000 2.376 226 L HA 0.556 4.896 4.340 -0.000 0.000 0.258 226 L C -1.192 175.632 176.870 -0.077 0.000 1.013 226 L CA -0.671 54.111 54.840 -0.096 0.000 0.822 226 L CB 2.701 44.653 42.059 -0.178 0.000 1.388 226 L HN 0.643 nan 8.230 nan 0.000 0.413 227 E N 3.501 123.633 120.200 -0.113 0.000 2.281 227 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 227 E C -1.292 175.208 176.600 -0.166 0.000 0.893 227 E CA -0.743 55.623 56.400 -0.057 0.000 0.798 227 E CB 2.121 31.879 29.700 0.097 0.000 1.245 227 E HN 0.429 nan 8.360 nan 0.000 0.410 228 I N -0.734 119.742 120.570 -0.156 0.000 2.969 228 I HA 0.707 4.877 4.170 -0.000 0.000 0.307 228 I C -1.055 174.837 176.117 -0.374 0.000 1.149 228 I CA -1.415 59.747 61.300 -0.230 0.000 1.008 228 I CB 1.715 39.550 38.000 -0.275 0.000 1.232 228 I HN 0.332 nan 8.210 nan 0.000 0.435 229 V N 2.675 122.389 119.914 -0.334 0.000 2.823 229 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 229 V C -1.007 174.848 176.094 -0.399 0.000 1.072 229 V CA -0.500 61.486 62.300 -0.523 0.000 0.937 229 V CB 1.970 33.574 31.823 -0.366 0.000 1.013 229 V HN 0.628 nan 8.190 nan 0.000 0.430 230 F N 1.710 121.600 119.950 -0.100 0.000 2.434 230 F HA 0.625 5.152 4.527 -0.000 0.000 0.355 230 F C 0.880 176.735 175.800 0.090 0.000 1.115 230 F CA -0.808 57.186 58.000 -0.010 0.000 1.010 230 F CB 1.849 40.867 39.000 0.030 0.000 1.234 230 F HN 0.642 nan 8.300 nan 0.000 0.439 231 G N 3.653 112.572 108.800 0.198 0.000 2.339 231 G HA2 0.248 4.208 3.960 -0.000 0.000 0.287 231 G HA3 0.248 4.208 3.960 -0.000 0.000 0.287 231 G C 0.864 175.699 174.900 -0.109 0.000 1.163 231 G CA -0.520 44.623 45.100 0.072 0.000 0.872 231 G HN 0.526 nan 8.290 nan 0.000 0.464 232 M N 2.490 121.918 119.600 -0.285 0.000 2.082 232 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 232 M C 2.218 178.208 176.300 -0.517 0.000 1.069 232 M CA 1.158 56.217 55.300 -0.402 0.000 1.102 232 M CB -0.886 31.424 32.600 -0.483 0.000 1.336 232 M HN 0.762 nan 8.290 nan 0.000 0.404 233 N N 1.021 119.191 118.700 -0.883 0.000 2.680 233 N HA 0.008 4.748 4.740 -0.000 0.000 0.197 233 N C 0.571 175.866 175.510 -0.359 0.000 1.288 233 N CA 1.019 53.456 53.050 -1.022 0.000 0.924 233 N CB -1.166 36.831 38.487 -0.817 0.000 1.025 233 N HN 0.459 nan 8.380 nan 0.000 0.447 234 G N 0.896 109.550 108.800 -0.243 0.000 2.462 234 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.283 234 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.283 234 G C -0.899 173.916 174.900 -0.141 0.000 1.043 234 G CA -0.474 44.538 45.100 -0.146 0.000 1.300 234 G HN 0.458 nan 8.290 nan 0.000 0.518 235 R N 1.048 121.468 120.500 -0.133 0.000 2.531 235 R HA 0.411 4.751 4.340 -0.000 0.000 0.293 235 R C -0.573 175.653 176.300 -0.125 0.000 1.124 235 R CA -0.878 55.151 56.100 -0.118 0.000 0.945 235 R CB 1.404 31.686 30.300 -0.031 0.000 1.195 235 R HN 0.263 nan 8.270 nan 0.000 0.433 236 I N 2.328 122.660 120.570 -0.396 0.000 2.382 236 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 236 I C -0.286 175.830 176.117 -0.001 0.000 1.002 236 I CA -1.142 59.988 61.300 -0.283 0.000 1.135 236 I CB 1.362 38.895 38.000 -0.778 0.000 1.288 236 I HN 0.613 nan 8.210 nan 0.000 0.448 237 W N 8.672 129.959 121.300 -0.022 0.000 2.376 237 W HA 0.614 5.274 4.660 -0.000 0.000 0.312 237 W C -0.559 175.994 176.519 0.057 0.000 1.060 237 W CA -0.568 56.808 57.345 0.051 0.000 1.221 237 W CB 1.223 30.661 29.460 -0.037 0.000 1.281 237 W HN 0.395 nan 8.180 nan 0.000 0.456 238 V N 3.271 122.726 119.914 -0.765 0.000 3.284 238 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 238 V C -0.606 174.741 176.094 -1.245 0.000 1.190 238 V CA -1.209 60.624 62.300 -0.777 0.000 1.038 238 V CB 1.989 33.645 31.823 -0.279 0.000 1.198 238 V HN 0.466 nan 8.190 nan 0.000 0.465 239 K N 0.414 120.390 120.400 -0.707 0.000 2.165 239 K HA 0.549 4.869 4.320 -0.000 0.000 0.385 239 K C -0.980 175.452 176.600 -0.281 0.000 1.630 239 K CA 0.656 56.636 56.287 -0.511 0.000 1.165 239 K CB 0.753 32.896 32.500 -0.596 0.000 1.401 239 K HN 1.559 nan 8.250 nan 0.000 0.471 240 A N 2.298 124.994 122.820 -0.206 0.000 2.312 240 A HA 0.644 4.964 4.320 -0.000 0.000 0.310 240 A C 1.174 178.703 177.584 -0.092 0.000 1.139 240 A CA -0.018 51.936 52.037 -0.139 0.000 0.886 240 A CB 0.893 19.806 19.000 -0.144 0.000 1.350 240 A HN 0.586 nan 8.150 nan 0.000 0.479 241 K N -0.184 120.178 120.400 -0.063 0.000 1.988 241 K HA -0.162 4.158 4.320 -0.000 0.000 0.231 241 K C 0.883 177.456 176.600 -0.045 0.000 1.044 241 K CA 2.723 58.986 56.287 -0.039 0.000 1.013 241 K CB -0.790 31.693 32.500 -0.029 0.000 0.736 241 K HN 0.748 nan 8.250 nan 0.000 0.446 242 T N -1.473 113.050 114.554 -0.052 0.000 2.940 242 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 242 T C 1.239 175.898 174.700 -0.068 0.000 1.045 242 T CA -0.158 61.912 62.100 -0.050 0.000 1.018 242 T CB 0.543 69.387 68.868 -0.039 0.000 1.151 242 T HN 0.331 nan 8.240 nan 0.000 0.529 243 I N 1.380 121.912 120.570 -0.062 0.000 2.103 243 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 243 I C 2.238 178.303 176.117 -0.086 0.000 1.036 243 I CA 1.874 63.129 61.300 -0.074 0.000 1.300 243 I CB -0.110 37.856 38.000 -0.056 0.000 1.010 243 I HN 0.606 nan 8.210 nan 0.000 0.406 244 Q N 0.652 120.410 119.800 -0.069 0.000 1.895 244 Q HA -0.308 4.032 4.340 -0.000 0.000 0.217 244 Q C 2.151 178.101 176.000 -0.083 0.000 1.003 244 Q CA 2.735 58.497 55.803 -0.069 0.000 0.871 244 Q CB -0.837 27.870 28.738 -0.050 0.000 0.941 244 Q HN 0.700 nan 8.270 nan 0.000 0.421 245 Q N -0.446 119.307 119.800 -0.077 0.000 2.242 245 Q HA -0.150 4.190 4.340 -0.000 0.000 0.211 245 Q C 1.985 177.912 176.000 -0.121 0.000 0.992 245 Q CA 2.146 57.896 55.803 -0.088 0.000 0.889 245 Q CB -0.896 27.793 28.738 -0.082 0.000 0.913 245 Q HN 0.390 nan 8.270 nan 0.000 0.422 246 T N 0.795 115.269 114.554 -0.133 0.000 2.737 246 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 246 T C 1.620 176.201 174.700 -0.198 0.000 1.038 246 T CA 0.800 62.795 62.100 -0.175 0.000 1.144 246 T CB -0.154 68.608 68.868 -0.177 0.000 0.866 246 T HN 0.115 nan 8.240 nan 0.000 0.434 247 L N 0.551 121.672 121.223 -0.170 0.000 2.017 247 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 247 L C 2.493 179.263 176.870 -0.167 0.000 1.073 247 L CA 1.669 56.401 54.840 -0.181 0.000 0.745 247 L CB -1.039 40.944 42.059 -0.128 0.000 0.894 247 L HN 0.330 nan 8.230 nan 0.000 0.432 248 I N -0.501 119.996 120.570 -0.121 0.000 2.069 248 I HA -0.386 3.784 4.170 -0.000 0.000 0.237 248 I C 2.557 178.613 176.117 -0.101 0.000 1.053 248 I CA 1.102 62.349 61.300 -0.088 0.000 1.311 248 I CB -0.428 37.533 38.000 -0.064 0.000 1.030 248 I HN 0.201 nan 8.210 nan 0.000 0.398 249 L N 1.155 122.300 121.223 -0.130 0.000 2.034 249 L HA -0.301 4.039 4.340 -0.000 0.000 0.217 249 L C 2.528 179.326 176.870 -0.120 0.000 1.077 249 L CA 2.419 57.172 54.840 -0.145 0.000 0.769 249 L CB -0.975 40.973 42.059 -0.185 0.000 0.890 249 L HN 0.297 nan 8.230 nan 0.000 0.435 250 A N -1.038 121.637 122.820 -0.241 0.000 1.877 250 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 250 A C 2.211 179.662 177.584 -0.223 0.000 1.186 250 A CA 1.988 53.759 52.037 -0.444 0.000 0.620 250 A CB -1.013 17.360 19.000 -1.044 0.000 0.822 250 A HN 0.620 nan 8.150 nan 0.000 0.443 251 N N -0.444 118.147 118.700 -0.181 0.000 2.104 251 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 251 N C 1.588 177.103 175.510 0.009 0.000 1.024 251 N CA 1.514 54.518 53.050 -0.077 0.000 0.853 251 N CB -0.274 38.172 38.487 -0.069 0.000 1.008 251 N HN 0.525 nan 8.380 nan 0.000 0.424 252 I N 0.208 120.796 120.570 0.030 0.000 2.208 252 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 252 I C 1.611 177.826 176.117 0.164 0.000 1.097 252 I CA 0.993 62.364 61.300 0.118 0.000 1.363 252 I CB -0.002 38.102 38.000 0.173 0.000 1.051 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 L N 0.111 121.429 121.223 0.158 0.000 2.027 253 L HA -0.228 4.112 4.340 -0.000 0.000 0.206 253 L C 2.326 179.298 176.870 0.170 0.000 1.074 253 L CA 1.423 56.387 54.840 0.206 0.000 0.745 253 L CB -0.708 41.537 42.059 0.311 0.000 0.898 253 L HN 0.198 nan 8.230 nan 0.000 0.433 254 E N -0.009 120.294 120.200 0.173 0.000 2.253 254 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 254 E C 1.907 178.562 176.600 0.091 0.000 1.014 254 E CA 1.294 57.778 56.400 0.140 0.000 0.823 254 E CB -0.143 29.616 29.700 0.098 0.000 0.736 254 E HN 0.573 nan 8.360 nan 0.000 0.478 255 A N -0.245 122.624 122.820 0.081 0.000 2.167 255 A HA 0.073 4.393 4.320 -0.000 0.000 0.208 255 A C 2.113 179.723 177.584 0.043 0.000 1.198 255 A CA -0.037 52.039 52.037 0.065 0.000 0.863 255 A CB -0.249 18.787 19.000 0.060 0.000 0.904 255 A HN 0.319 nan 8.150 nan 0.000 0.484 256 C N -0.034 119.296 119.300 0.051 0.000 2.316 256 C HA -0.343 4.117 4.460 -0.000 0.000 0.251 256 C C 2.401 177.358 174.990 -0.054 0.000 1.055 256 C CA 2.068 61.093 59.018 0.013 0.000 1.862 256 C CB -1.381 26.388 27.740 0.048 0.000 2.070 256 C HN 0.814 nan 8.230 nan 0.000 0.418 257 E N -0.102 120.047 120.200 -0.086 0.000 2.059 257 E HA -0.244 4.106 4.350 -0.000 0.000 0.237 257 E C 0.591 177.051 176.600 -0.234 0.000 1.023 257 E CA 1.685 57.960 56.400 -0.209 0.000 0.918 257 E CB -0.363 29.136 29.700 -0.335 0.000 0.824 257 E HN 0.720 nan 8.360 nan 0.000 0.534 258 H N 0.774 119.834 119.070 -0.016 0.000 3.289 258 H HA 0.196 4.752 4.556 0.000 0.000 0.248 258 H C -0.167 175.141 175.328 -0.033 0.000 1.175 258 H CA 0.733 56.769 56.048 -0.020 0.000 1.496 258 H CB -0.462 29.293 29.762 -0.011 0.000 1.571 258 H HN 0.221 nan 8.280 nan 0.000 0.495 259 M N 0.605 120.223 119.600 0.030 0.000 2.643 259 M HA 0.077 4.557 4.480 -0.000 0.000 0.276 259 M C -0.184 176.096 176.300 -0.033 0.000 1.200 259 M CA -0.616 54.674 55.300 -0.016 0.000 0.863 259 M CB 2.399 34.955 32.600 -0.073 0.000 1.711 259 M HN 0.225 nan 8.290 nan 0.000 0.492 260 T N 1.239 115.769 114.554 -0.039 0.000 2.933 260 T HA -0.012 4.338 4.350 -0.000 0.000 0.306 260 T C 1.144 175.809 174.700 -0.058 0.000 1.045 260 T CA 0.417 62.494 62.100 -0.039 0.000 1.143 260 T CB 0.517 69.360 68.868 -0.041 0.000 1.003 260 T HN 0.730 nan 8.240 nan 0.000 0.540 261 S N 2.035 117.708 115.700 -0.045 0.000 2.444 261 S HA -0.189 4.280 4.470 -0.000 0.000 0.244 261 S C 1.990 176.549 174.600 -0.070 0.000 1.025 261 S CA 1.540 59.709 58.200 -0.052 0.000 0.995 261 S CB -0.201 62.979 63.200 -0.034 0.000 0.781 261 S HN 0.932 nan 8.310 nan 0.000 0.496 262 D N 0.516 120.877 120.400 -0.066 0.000 2.202 262 D HA -0.109 4.531 4.640 -0.000 0.000 0.214 262 D C 1.886 178.117 176.300 -0.116 0.000 0.967 262 D CA 1.068 55.024 54.000 -0.073 0.000 0.871 262 D CB -0.589 40.182 40.800 -0.048 0.000 1.020 262 D HN 0.174 nan 8.370 nan 0.000 0.474 263 Q N 1.176 120.910 119.800 -0.109 0.000 2.160 263 Q HA -0.311 4.029 4.340 -0.000 0.000 0.219 263 Q C 2.320 178.193 176.000 -0.213 0.000 1.051 263 Q CA 2.862 58.588 55.803 -0.128 0.000 0.929 263 Q CB -0.541 28.129 28.738 -0.112 0.000 1.059 263 Q HN 0.323 nan 8.270 nan 0.000 0.428 264 R N 0.084 120.366 120.500 -0.364 0.000 2.140 264 R HA -0.245 4.095 4.340 -0.000 0.000 0.250 264 R C 2.201 178.155 176.300 -0.576 0.000 1.150 264 R CA 1.877 57.511 56.100 -0.777 0.000 0.966 264 R CB -0.414 29.193 30.300 -1.154 0.000 0.869 264 R HN 0.369 nan 8.270 nan 0.000 0.445 265 K N 0.686 120.902 120.400 -0.306 0.000 1.976 265 K HA -0.372 3.948 4.320 -0.000 0.000 0.233 265 K C 2.023 178.619 176.600 -0.007 0.000 1.032 265 K CA 2.668 58.893 56.287 -0.103 0.000 1.032 265 K CB -0.144 32.320 32.500 -0.060 0.000 0.733 265 K HN 0.096 nan 8.250 nan 0.000 0.448 266 Q N 0.364 120.157 119.800 -0.012 0.000 2.020 266 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 266 Q C 2.121 178.156 176.000 0.058 0.000 0.982 266 Q CA 1.562 57.382 55.803 0.028 0.000 0.838 266 Q CB -0.491 28.254 28.738 0.010 0.000 0.899 266 Q HN 0.393 nan 8.270 nan 0.000 0.423 267 I N 0.006 120.582 120.570 0.009 0.000 2.285 267 I HA -0.311 3.859 4.170 -0.000 0.000 0.253 267 I C 1.884 178.163 176.117 0.270 0.000 1.104 267 I CA 1.720 63.053 61.300 0.054 0.000 1.372 267 I CB -0.721 37.236 38.000 -0.071 0.000 1.057 267 I HN 0.251 nan 8.210 nan 0.000 0.431 268 F N -0.240 119.703 119.950 -0.011 0.000 2.188 268 F HA -0.087 4.440 4.527 -0.000 0.000 0.289 268 F C 2.524 178.313 175.800 -0.019 0.000 1.082 268 F CA 0.416 58.405 58.000 -0.018 0.000 1.282 268 F CB -0.254 38.736 39.000 -0.018 0.000 1.060 268 F HN -0.120 nan 8.300 nan 0.000 0.493 269 S N 0.121 115.941 115.700 0.201 0.000 2.493 269 S HA -0.129 4.341 4.470 -0.000 0.000 0.243 269 S C 1.890 176.536 174.600 0.076 0.000 0.991 269 S CA 0.509 58.772 58.200 0.104 0.000 0.957 269 S CB -0.334 62.912 63.200 0.078 0.000 0.756 269 S HN 0.188 nan 8.310 nan 0.000 0.521 270 R N 1.210 121.765 120.500 0.092 0.000 2.061 270 R HA 0.124 4.464 4.340 -0.000 0.000 0.230 270 R C 2.223 178.549 176.300 0.043 0.000 1.140 270 R CA 1.023 57.159 56.100 0.061 0.000 0.940 270 R CB -1.191 29.149 30.300 0.066 0.000 0.839 270 R HN 0.393 nan 8.270 nan 0.000 0.429 271 L N 0.334 121.585 121.223 0.048 0.000 1.989 271 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 271 L C 2.596 179.452 176.870 -0.024 0.000 1.071 271 L CA 1.512 56.348 54.840 -0.008 0.000 0.749 271 L CB -0.741 41.283 42.059 -0.058 0.000 0.890 271 L HN 0.195 nan 8.230 nan 0.000 0.431 272 A N -0.017 122.790 122.820 -0.022 0.000 1.909 272 A HA -0.373 3.947 4.320 -0.000 0.000 0.221 272 A C 2.101 179.691 177.584 0.011 0.000 1.223 272 A CA 2.543 54.565 52.037 -0.025 0.000 0.658 272 A CB -0.849 18.157 19.000 0.009 0.000 0.831 272 A HN 0.501 nan 8.150 nan 0.000 0.462 273 E N 0.240 120.454 120.200 0.023 0.000 2.097 273 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 273 E C 1.481 178.093 176.600 0.020 0.000 1.000 273 E CA 1.198 57.614 56.400 0.027 0.000 0.804 273 E CB -0.144 29.571 29.700 0.026 0.000 0.740 273 E HN 0.821 nan 8.360 nan 0.000 0.454 274 S N 0.000 115.705 115.700 0.009 0.000 2.498 274 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 274 S CA 0.000 58.202 58.200 0.003 0.000 1.107 274 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517