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 2bkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.393 174.600 -0.345 0.000 1.055 1 S CA 0.000 58.100 58.200 -0.167 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 2 F N 2.538 122.504 119.950 0.027 0.000 2.492 2 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 2 F C 0.666 176.470 175.800 0.006 0.000 1.079 2 F CA -0.631 57.385 58.000 0.026 0.000 0.967 2 F CB 1.450 40.474 39.000 0.039 0.000 1.169 2 F HN 0.404 nan 8.300 nan 0.000 0.472 3 E N 1.797 122.110 120.200 0.189 0.000 2.207 3 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 3 E C -1.181 175.453 176.600 0.057 0.000 0.927 3 E CA -1.116 55.334 56.400 0.082 0.000 0.799 3 E CB 2.656 32.383 29.700 0.044 0.000 1.172 3 E HN 0.423 nan 8.360 nan 0.000 0.404 4 L N 4.018 125.219 121.223 -0.036 0.000 2.369 4 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 4 L C -2.317 174.524 176.870 -0.048 0.000 1.108 4 L CA -1.127 53.625 54.840 -0.148 0.000 0.852 4 L CB 0.042 41.915 42.059 -0.310 0.000 1.169 4 L HN 0.198 nan 8.230 nan 0.000 0.452 5 P HA 0.217 nan 4.420 nan 0.000 0.268 5 P C -0.803 176.548 177.300 0.086 0.000 1.205 5 P CA -0.261 62.873 63.100 0.055 0.000 0.771 5 P CB 0.626 32.375 31.700 0.082 0.000 0.858 6 A N 2.872 125.703 122.820 0.019 0.000 2.520 6 A HA 0.145 4.465 4.320 -0.000 0.000 0.235 6 A C 0.074 177.523 177.584 -0.226 0.000 1.065 6 A CA -0.163 51.843 52.037 -0.052 0.000 0.764 6 A CB -0.359 18.586 19.000 -0.091 0.000 1.002 6 A HN 0.591 nan 8.150 nan 0.000 0.502 7 L N 2.843 123.732 121.223 -0.556 0.000 2.456 7 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 7 L C -1.482 174.943 176.870 -0.741 0.000 1.189 7 L CA -1.045 53.246 54.840 -0.914 0.000 0.846 7 L CB 0.483 41.734 42.059 -1.346 0.000 1.111 7 L HN 0.489 nan 8.230 nan 0.000 0.475 8 P HA 0.024 nan 4.420 nan 0.000 0.239 8 P C -1.694 175.288 177.300 -0.530 0.000 1.184 8 P CA 0.841 63.556 63.100 -0.643 0.000 0.760 8 P CB -0.142 31.256 31.700 -0.504 0.000 0.884 9 Y N -4.737 115.436 120.300 -0.213 0.000 2.750 9 Y HA 0.688 5.238 4.550 -0.000 0.000 0.335 9 Y C -0.460 175.315 175.900 -0.209 0.000 1.252 9 Y CA -2.347 55.648 58.100 -0.174 0.000 1.064 9 Y CB 0.105 38.480 38.460 -0.142 0.000 1.321 9 Y HN -0.274 nan 8.280 nan 0.000 0.451 10 A N 1.077 123.940 122.820 0.071 0.000 2.366 10 A HA 0.312 4.632 4.320 -0.000 0.000 0.249 10 A C 1.040 178.645 177.584 0.035 0.000 1.084 10 A CA -0.145 51.886 52.037 -0.010 0.000 0.794 10 A CB 0.310 19.305 19.000 -0.008 0.000 1.034 10 A HN 0.915 nan 8.150 nan 0.000 0.491 11 K N -0.134 120.243 120.400 -0.038 0.000 2.515 11 K HA -0.115 4.205 4.320 -0.000 0.000 0.196 11 K C -0.015 176.593 176.600 0.012 0.000 1.038 11 K CA 1.598 57.869 56.287 -0.026 0.000 0.967 11 K CB -0.039 32.431 32.500 -0.051 0.000 0.780 11 K HN 0.671 nan 8.250 nan 0.000 0.483 12 D N 0.393 120.795 120.400 0.004 0.000 2.369 12 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 12 D C 1.610 177.893 176.300 -0.028 0.000 1.077 12 D CA 0.277 54.275 54.000 -0.005 0.000 0.842 12 D CB 0.314 41.109 40.800 -0.009 0.000 0.947 12 D HN 0.211 nan 8.370 nan 0.000 0.509 13 A N 0.829 123.619 122.820 -0.050 0.000 2.024 13 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 13 A C 2.096 179.571 177.584 -0.182 0.000 1.164 13 A CA 0.874 52.830 52.037 -0.135 0.000 0.643 13 A CB -0.604 18.265 19.000 -0.219 0.000 0.806 13 A HN 0.351 nan 8.150 nan 0.000 0.451 14 L N -0.986 120.144 121.223 -0.155 0.000 2.607 14 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 14 L C 1.156 178.054 176.870 0.046 0.000 1.123 14 L CA -0.136 54.664 54.840 -0.067 0.000 0.890 14 L CB -0.415 41.611 42.059 -0.054 0.000 1.103 14 L HN 0.327 nan 8.230 nan 0.000 0.468 15 A N 1.654 124.472 122.820 -0.004 0.000 2.407 15 A HA 0.323 4.643 4.320 -0.000 0.000 0.248 15 A C -1.176 176.325 177.584 -0.138 0.000 1.082 15 A CA -0.745 51.267 52.037 -0.041 0.000 0.785 15 A CB -0.180 18.800 19.000 -0.033 0.000 1.020 15 A HN 0.073 nan 8.150 nan 0.000 0.489 16 P HA -0.002 nan 4.420 nan 0.000 0.255 16 P C 0.493 177.670 177.300 -0.205 0.000 1.248 16 P CA 0.491 63.458 63.100 -0.222 0.000 0.807 16 P CB 0.049 31.619 31.700 -0.218 0.000 1.150 17 H N 0.684 119.814 119.070 0.100 0.000 2.352 17 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 17 H C 1.042 176.536 175.328 0.276 0.000 1.097 17 H CA 0.989 57.155 56.048 0.197 0.000 1.311 17 H CB 0.071 29.979 29.762 0.243 0.000 1.377 17 H HN 0.239 nan 8.280 nan 0.000 0.504 18 I N 1.380 122.141 120.570 0.318 0.000 2.512 18 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 18 I C 0.085 176.323 176.117 0.202 0.000 1.069 18 I CA -0.629 60.879 61.300 0.346 0.000 1.056 18 I CB 2.077 40.327 38.000 0.417 0.000 1.229 18 I HN 0.058 nan 8.210 nan 0.000 0.429 19 S N 4.466 120.263 115.700 0.163 0.000 2.600 19 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 19 S C 1.251 175.925 174.600 0.123 0.000 1.325 19 S CA 0.065 58.322 58.200 0.096 0.000 1.002 19 S CB 1.702 64.936 63.200 0.056 0.000 0.921 19 S HN 0.729 nan 8.310 nan 0.000 0.554 20 A N 0.510 123.377 122.820 0.079 0.000 1.933 20 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 20 A C 2.137 179.786 177.584 0.109 0.000 1.175 20 A CA 1.639 53.720 52.037 0.073 0.000 0.628 20 A CB -1.131 17.890 19.000 0.036 0.000 0.814 20 A HN 1.015 nan 8.150 nan 0.000 0.444 21 E N -0.764 119.514 120.200 0.131 0.000 2.106 21 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 21 E C 1.900 178.692 176.600 0.320 0.000 0.984 21 E CA 1.534 58.057 56.400 0.205 0.000 0.806 21 E CB -0.136 29.687 29.700 0.204 0.000 0.750 21 E HN 0.527 nan 8.360 nan 0.000 0.458 22 T N 1.448 116.172 114.554 0.283 0.000 2.746 22 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 22 T C 1.762 176.729 174.700 0.445 0.000 1.039 22 T CA 1.067 63.383 62.100 0.360 0.000 1.142 22 T CB -0.053 69.020 68.868 0.342 0.000 0.866 22 T HN 0.169 nan 8.240 nan 0.000 0.444 23 I N 1.415 122.191 120.570 0.343 0.000 2.226 23 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 23 I C 2.544 178.798 176.117 0.228 0.000 1.100 23 I CA 1.216 62.680 61.300 0.273 0.000 1.374 23 I CB -1.226 36.825 38.000 0.085 0.000 1.057 23 I HN 0.430 nan 8.210 nan 0.000 0.413 24 E N 0.593 120.886 120.200 0.155 0.000 2.070 24 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 24 E C 2.340 178.939 176.600 -0.002 0.000 1.004 24 E CA 1.867 58.281 56.400 0.022 0.000 0.805 24 E CB -0.139 29.507 29.700 -0.090 0.000 0.744 24 E HN 0.473 nan 8.360 nan 0.000 0.451 25 Y N -0.701 119.717 120.300 0.196 0.000 2.206 25 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 25 Y C 2.441 178.567 175.900 0.377 0.000 1.123 25 Y CA 1.671 59.898 58.100 0.211 0.000 1.142 25 Y CB -0.629 37.947 38.460 0.193 0.000 1.006 25 Y HN 0.253 nan 8.280 nan 0.000 0.518 26 H N -1.809 117.567 119.070 0.511 0.000 2.321 26 H HA -0.269 4.287 4.556 -0.000 0.000 0.300 26 H C 2.009 177.700 175.328 0.604 0.000 1.087 26 H CA 1.816 58.181 56.048 0.527 0.000 1.319 26 H CB -0.133 30.045 29.762 0.694 0.000 1.379 26 H HN 0.420 nan 8.280 nan 0.000 0.501 27 Y N -0.058 120.539 120.300 0.495 0.000 2.177 27 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 27 Y C 2.633 178.615 175.900 0.137 0.000 1.117 27 Y CA 1.209 59.478 58.100 0.282 0.000 1.114 27 Y CB -0.494 37.814 38.460 -0.254 0.000 1.017 27 Y HN 0.164 nan 8.280 nan 0.000 0.505 28 G N 0.319 109.180 108.800 0.102 0.000 2.448 28 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 28 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 28 G C 1.528 176.351 174.900 -0.129 0.000 1.127 28 G CA 0.914 45.967 45.100 -0.078 0.000 0.766 28 G HN 0.230 nan 8.290 nan 0.000 0.552 29 K N -0.909 119.456 120.400 -0.059 0.000 2.354 29 K HA 0.185 4.505 4.320 -0.000 0.000 0.210 29 K C 2.049 178.507 176.600 -0.236 0.000 1.184 29 K CA 0.135 56.333 56.287 -0.148 0.000 0.880 29 K CB -0.596 31.830 32.500 -0.124 0.000 1.328 29 K HN 0.224 nan 8.250 nan 0.000 0.466 30 H N 0.534 119.524 119.070 -0.134 0.000 2.270 30 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 30 H C 2.177 177.319 175.328 -0.309 0.000 1.077 30 H CA 1.841 57.681 56.048 -0.347 0.000 1.294 30 H CB -0.215 29.287 29.762 -0.434 0.000 1.371 30 H HN 0.407 nan 8.280 nan 0.000 0.491 31 H N 0.281 119.316 119.070 -0.059 0.000 2.321 31 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 31 H C 2.575 177.849 175.328 -0.090 0.000 1.087 31 H CA 1.260 57.288 56.048 -0.034 0.000 1.319 31 H CB 0.411 30.228 29.762 0.091 0.000 1.379 31 H HN 0.170 nan 8.280 nan 0.000 0.501 32 Q N 0.200 119.919 119.800 -0.135 0.000 2.096 32 Q HA -0.119 4.220 4.340 -0.000 0.000 0.204 32 Q C 2.249 178.173 176.000 -0.126 0.000 0.982 32 Q CA 2.342 58.023 55.803 -0.205 0.000 0.850 32 Q CB -0.506 28.086 28.738 -0.243 0.000 0.901 32 Q HN 0.337 nan 8.270 nan 0.000 0.422 33 T N -0.070 114.378 114.554 -0.177 0.000 2.788 33 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 33 T C 1.066 175.693 174.700 -0.121 0.000 1.044 33 T CA 1.321 63.303 62.100 -0.196 0.000 1.139 33 T CB -0.380 68.296 68.868 -0.320 0.000 0.867 33 T HN 0.330 nan 8.240 nan 0.000 0.454 34 Y N 0.933 121.203 120.300 -0.050 0.000 2.181 34 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 34 Y C 2.525 178.414 175.900 -0.019 0.000 1.146 34 Y CA 0.017 58.100 58.100 -0.028 0.000 1.164 34 Y CB -1.007 37.443 38.460 -0.017 0.000 0.982 34 Y HN 0.019 nan 8.280 nan 0.000 0.515 35 V N -0.876 119.123 119.914 0.141 0.000 2.295 35 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 35 V C 2.227 178.360 176.094 0.066 0.000 1.049 35 V CA 2.403 64.749 62.300 0.076 0.000 1.024 35 V CB -1.096 30.737 31.823 0.016 0.000 0.648 35 V HN 0.410 nan 8.190 nan 0.000 0.447 36 T N 0.421 114.991 114.554 0.027 0.000 2.708 36 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 36 T C 1.834 176.555 174.700 0.036 0.000 1.037 36 T CA 1.751 63.862 62.100 0.018 0.000 1.146 36 T CB -0.386 68.469 68.868 -0.021 0.000 0.865 36 T HN 0.422 nan 8.240 nan 0.000 0.435 37 N N 1.143 119.866 118.700 0.037 0.000 2.188 37 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 37 N C 1.712 177.259 175.510 0.063 0.000 1.018 37 N CA 0.529 53.608 53.050 0.049 0.000 0.858 37 N CB -0.629 37.893 38.487 0.057 0.000 0.989 37 N HN 0.219 nan 8.380 nan 0.000 0.426 38 L N 1.540 122.804 121.223 0.068 0.000 1.994 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 38 L C 1.455 178.385 176.870 0.099 0.000 1.071 38 L CA 1.724 56.592 54.840 0.048 0.000 0.745 38 L CB -1.021 41.035 42.059 -0.005 0.000 0.892 38 L HN 0.158 nan 8.230 nan 0.000 0.431 39 N N -0.452 118.328 118.700 0.133 0.000 2.094 39 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 39 N C 1.418 176.989 175.510 0.102 0.000 1.023 39 N CA 1.445 54.584 53.050 0.147 0.000 0.857 39 N CB -0.212 38.347 38.487 0.121 0.000 1.013 39 N HN 0.458 nan 8.380 nan 0.000 0.426 40 N N 0.888 119.634 118.700 0.076 0.000 2.244 40 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 40 N C 1.685 177.239 175.510 0.073 0.000 1.016 40 N CA 0.687 53.775 53.050 0.063 0.000 0.866 40 N CB -0.225 38.290 38.487 0.046 0.000 0.980 40 N HN 0.293 nan 8.380 nan 0.000 0.430 41 L N 0.849 122.119 121.223 0.078 0.000 2.156 41 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 41 L C 2.098 179.043 176.870 0.126 0.000 1.095 41 L CA 0.674 55.566 54.840 0.087 0.000 0.770 41 L CB -0.253 41.844 42.059 0.063 0.000 0.914 41 L HN 0.181 nan 8.230 nan 0.000 0.439 42 I N -3.584 117.071 120.570 0.141 0.000 3.427 42 I HA 0.042 4.212 4.170 -0.000 0.000 0.288 42 I C 0.610 176.828 176.117 0.169 0.000 1.249 42 I CA -0.118 61.307 61.300 0.208 0.000 1.421 42 I CB -0.131 38.016 38.000 0.245 0.000 1.086 42 I HN -0.067 nan 8.210 nan 0.000 0.448 43 K N 2.847 123.319 120.400 0.120 0.000 2.472 43 K HA 0.170 4.490 4.320 -0.000 0.000 0.280 43 K C 1.126 177.773 176.600 0.077 0.000 1.028 43 K CA 0.999 57.337 56.287 0.085 0.000 1.045 43 K CB 0.176 32.714 32.500 0.063 0.000 0.902 43 K HN 0.562 nan 8.250 nan 0.000 0.478 44 G N 2.033 110.870 108.800 0.062 0.000 2.162 44 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 44 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 44 G C 0.279 175.210 174.900 0.052 0.000 0.976 44 G CA 0.735 45.864 45.100 0.048 0.000 0.655 44 G HN 0.724 nan 8.290 nan 0.000 0.533 45 T N -3.612 110.990 114.554 0.080 0.000 2.938 45 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 45 T C 1.508 176.227 174.700 0.031 0.000 1.028 45 T CA 0.357 62.498 62.100 0.068 0.000 1.005 45 T CB 1.730 70.686 68.868 0.146 0.000 1.157 45 T HN 1.342 nan 8.240 nan 0.000 0.550 46 A N -0.331 122.444 122.820 -0.074 0.000 2.216 46 A HA 0.196 4.515 4.320 -0.000 0.000 0.214 46 A C 1.404 178.906 177.584 -0.137 0.000 1.160 46 A CA 0.466 52.420 52.037 -0.139 0.000 0.725 46 A CB -1.175 17.685 19.000 -0.233 0.000 0.784 46 A HN 0.721 nan 8.150 nan 0.000 0.472 47 F N 0.770 120.757 119.950 0.061 0.000 2.802 47 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 47 F C 0.996 176.854 175.800 0.098 0.000 1.168 47 F CA -0.029 58.023 58.000 0.087 0.000 1.433 47 F CB -0.096 38.967 39.000 0.104 0.000 1.115 47 F HN 0.260 nan 8.300 nan 0.000 0.582 48 E N -0.531 119.791 120.200 0.203 0.000 2.354 48 E HA 0.373 4.723 4.350 -0.000 0.000 0.269 48 E C 1.226 177.873 176.600 0.078 0.000 1.036 48 E CA 0.542 57.013 56.400 0.119 0.000 0.876 48 E CB 0.665 30.404 29.700 0.066 0.000 1.009 48 E HN 0.283 nan 8.360 nan 0.000 0.416 49 G N 2.858 111.682 108.800 0.039 0.000 2.217 49 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 49 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 49 G C 0.168 175.112 174.900 0.074 0.000 0.990 49 G CA -0.041 45.078 45.100 0.031 0.000 0.627 49 G HN 0.421 nan 8.290 nan 0.000 0.522 50 K N 1.416 121.902 120.400 0.143 0.000 2.118 50 K HA 0.551 4.871 4.320 -0.000 0.000 0.267 50 K C 1.041 177.801 176.600 0.265 0.000 0.991 50 K CA 0.227 56.632 56.287 0.196 0.000 0.916 50 K CB 1.208 33.867 32.500 0.265 0.000 1.041 50 K HN 0.429 nan 8.250 nan 0.000 0.455 51 S N 1.683 117.521 115.700 0.231 0.000 2.624 51 S HA 0.044 4.514 4.470 -0.000 0.000 0.263 51 S C 1.155 175.933 174.600 0.297 0.000 1.287 51 S CA -0.631 57.740 58.200 0.285 0.000 0.990 51 S CB 0.630 63.946 63.200 0.193 0.000 0.950 51 S HN 0.569 nan 8.310 nan 0.000 0.561 52 L N 1.021 122.411 121.223 0.278 0.000 2.042 52 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 52 L C 2.375 179.232 176.870 -0.021 0.000 1.076 52 L CA 1.986 56.832 54.840 0.011 0.000 0.749 52 L CB -1.271 40.803 42.059 0.025 0.000 0.893 52 L HN 0.848 nan 8.230 nan 0.000 0.432 53 E N -0.335 119.876 120.200 0.018 0.000 2.077 53 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 53 E C 2.123 178.690 176.600 -0.055 0.000 0.989 53 E CA 1.534 57.868 56.400 -0.110 0.000 0.800 53 E CB -0.190 29.471 29.700 -0.066 0.000 0.746 53 E HN 0.553 nan 8.360 nan 0.000 0.452 54 E N 0.130 120.352 120.200 0.037 0.000 2.110 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 54 E C 2.057 178.720 176.600 0.105 0.000 0.988 54 E CA 0.855 57.300 56.400 0.074 0.000 0.804 54 E CB -0.122 29.646 29.700 0.114 0.000 0.745 54 E HN 0.291 nan 8.360 nan 0.000 0.458 55 I N 0.838 121.464 120.570 0.094 0.000 2.202 55 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 55 I C 2.316 178.422 176.117 -0.017 0.000 1.091 55 I CA 0.983 62.314 61.300 0.052 0.000 1.368 55 I CB -0.208 37.742 38.000 -0.083 0.000 1.058 55 I HN 0.103 nan 8.210 nan 0.000 0.410 56 I N 0.482 121.001 120.570 -0.085 0.000 2.335 56 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 56 I C 2.120 178.295 176.117 0.097 0.000 1.129 56 I CA 1.451 62.703 61.300 -0.081 0.000 1.402 56 I CB -0.333 37.501 38.000 -0.278 0.000 1.069 56 I HN 0.162 nan 8.210 nan 0.000 0.424 57 R N 0.143 120.660 120.500 0.029 0.000 2.334 57 R HA 0.071 4.411 4.340 -0.000 0.000 0.220 57 R C 0.878 177.221 176.300 0.072 0.000 0.917 57 R CA 0.650 56.769 56.100 0.032 0.000 1.073 57 R CB 0.149 30.438 30.300 -0.020 0.000 1.056 57 R HN 0.348 nan 8.270 nan 0.000 0.506 58 S N -1.569 114.215 115.700 0.140 0.000 3.073 58 S HA 0.152 4.622 4.470 -0.000 0.000 0.252 58 S C -0.095 174.688 174.600 0.304 0.000 0.953 58 S CA -0.646 57.669 58.200 0.192 0.000 1.105 58 S CB 0.435 63.767 63.200 0.220 0.000 1.070 58 S HN 0.094 nan 8.310 nan 0.000 0.574 59 S N 0.639 116.475 115.700 0.226 0.000 2.697 59 S HA 0.876 5.346 4.470 -0.000 0.000 0.289 59 S C -0.939 173.743 174.600 0.136 0.000 1.149 59 S CA -0.702 57.626 58.200 0.213 0.000 0.850 59 S CB 2.026 65.201 63.200 -0.041 0.000 1.151 59 S HN 0.637 nan 8.310 nan 0.000 0.491 60 E N -0.518 119.758 120.200 0.126 0.000 2.442 60 E HA 0.666 5.016 4.350 -0.000 0.000 0.271 60 E C 0.568 177.241 176.600 0.122 0.000 1.002 60 E CA -1.000 55.428 56.400 0.047 0.000 0.864 60 E CB 0.282 29.980 29.700 -0.003 0.000 1.573 60 E HN 1.459 nan 8.360 nan 0.000 0.456 61 G N -0.197 108.659 108.800 0.094 0.000 2.594 61 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.297 61 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.297 61 G C 0.914 175.906 174.900 0.153 0.000 1.273 61 G CA 0.894 46.062 45.100 0.115 0.000 0.974 61 G HN 1.093 nan 8.290 nan 0.000 0.552 62 G N -1.121 107.749 108.800 0.116 0.000 2.422 62 G HA2 0.052 4.011 3.960 -0.000 0.000 0.218 62 G HA3 0.052 4.011 3.960 -0.000 0.000 0.218 62 G C 1.898 176.836 174.900 0.064 0.000 1.146 62 G CA 2.411 47.574 45.100 0.104 0.000 0.769 62 G HN 1.231 nan 8.290 nan 0.000 0.547 63 V N 0.353 120.280 119.914 0.022 0.000 2.287 63 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 63 V C 2.314 178.339 176.094 -0.115 0.000 1.053 63 V CA 1.986 64.221 62.300 -0.109 0.000 1.027 63 V CB -0.646 31.002 31.823 -0.291 0.000 0.646 63 V HN 0.412 nan 8.190 nan 0.000 0.447 64 F N 1.672 121.540 119.950 -0.137 0.000 2.102 64 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 64 F C 2.376 178.133 175.800 -0.072 0.000 1.105 64 F CA 1.967 59.897 58.000 -0.116 0.000 1.239 64 F CB -0.386 38.572 39.000 -0.070 0.000 0.991 64 F HN 0.165 nan 8.300 nan 0.000 0.474 65 N N 0.978 119.716 118.700 0.063 0.000 2.069 65 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 65 N C 1.408 176.828 175.510 -0.150 0.000 1.031 65 N CA 1.999 55.057 53.050 0.014 0.000 0.852 65 N CB -0.910 37.697 38.487 0.200 0.000 1.018 65 N HN 0.457 nan 8.380 nan 0.000 0.423 66 N N 0.570 119.223 118.700 -0.078 0.000 2.171 66 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 66 N C 1.788 177.166 175.510 -0.220 0.000 1.021 66 N CA 1.207 54.218 53.050 -0.066 0.000 0.854 66 N CB -0.176 38.344 38.487 0.056 0.000 0.994 66 N HN 0.213 nan 8.380 nan 0.000 0.426 67 A N 1.024 123.673 122.820 -0.285 0.000 1.883 67 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 67 A C 2.293 179.655 177.584 -0.369 0.000 1.186 67 A CA 1.860 53.689 52.037 -0.346 0.000 0.624 67 A CB -1.117 17.659 19.000 -0.373 0.000 0.822 67 A HN 0.334 nan 8.150 nan 0.000 0.444 68 A N -0.668 121.810 122.820 -0.570 0.000 1.902 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 68 A C 1.963 179.340 177.584 -0.345 0.000 1.181 68 A CA 1.697 53.396 52.037 -0.564 0.000 0.623 68 A CB -0.453 17.960 19.000 -0.979 0.000 0.818 68 A HN 0.464 nan 8.150 nan 0.000 0.443 69 E N -0.141 119.799 120.200 -0.433 0.000 2.153 69 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 69 E C 2.189 178.641 176.600 -0.247 0.000 0.988 69 E CA 1.150 57.248 56.400 -0.503 0.000 0.811 69 E CB -0.414 28.438 29.700 -1.414 0.000 0.746 69 E HN 0.405 nan 8.360 nan 0.000 0.466 70 V N -0.004 119.809 119.914 -0.168 0.000 2.295 70 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 70 V C 2.012 178.197 176.094 0.152 0.000 1.049 70 V CA 1.864 64.225 62.300 0.101 0.000 1.024 70 V CB -0.568 31.278 31.823 0.038 0.000 0.648 70 V HN 0.371 nan 8.190 nan 0.000 0.447 71 W N 1.324 122.555 121.300 -0.115 0.000 2.381 71 W HA -0.155 4.505 4.660 -0.000 0.000 0.301 71 W C 2.419 178.887 176.519 -0.086 0.000 1.205 71 W CA 1.764 59.068 57.345 -0.069 0.000 1.285 71 W CB -0.248 29.123 29.460 -0.149 0.000 1.133 71 W HN 0.241 nan 8.180 nan 0.000 0.521 72 N N -0.514 118.216 118.700 0.051 0.000 2.104 72 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 72 N C 1.270 176.453 175.510 -0.545 0.000 1.024 72 N CA 2.100 54.919 53.050 -0.385 0.000 0.853 72 N CB -1.033 36.769 38.487 -1.143 0.000 1.008 72 N HN 0.351 nan 8.380 nan 0.000 0.424 73 H N -0.261 118.558 119.070 -0.418 0.000 2.363 73 H HA 0.070 4.626 4.556 -0.000 0.000 0.301 73 H C 1.946 177.014 175.328 -0.433 0.000 1.074 73 H CA 1.570 57.286 56.048 -0.555 0.000 1.354 73 H CB -0.372 28.769 29.762 -1.035 0.000 1.397 73 H HN 0.135 nan 8.280 nan 0.000 0.516 74 T N 0.436 114.994 114.554 0.006 0.000 2.788 74 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 74 T C 1.729 176.379 174.700 -0.084 0.000 1.044 74 T CA 1.286 63.501 62.100 0.192 0.000 1.139 74 T CB -0.441 68.502 68.868 0.124 0.000 0.867 74 T HN 0.256 nan 8.240 nan 0.000 0.454 75 F N 0.607 120.299 119.950 -0.429 0.000 2.146 75 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 75 F C 2.167 177.863 175.800 -0.173 0.000 1.096 75 F CA 1.031 58.805 58.000 -0.377 0.000 1.275 75 F CB -0.370 38.277 39.000 -0.588 0.000 1.008 75 F HN 0.154 nan 8.300 nan 0.000 0.480 76 Y N -0.346 119.838 120.300 -0.193 0.000 2.128 76 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 76 Y C 1.932 177.670 175.900 -0.270 0.000 1.154 76 Y CA 1.865 59.820 58.100 -0.242 0.000 1.149 76 Y CB -1.143 37.096 38.460 -0.367 0.000 0.976 76 Y HN 0.183 nan 8.280 nan 0.000 0.505 77 W N 0.618 121.859 121.300 -0.099 0.000 2.374 77 W HA -0.200 4.460 4.660 -0.000 0.000 0.288 77 W C 2.102 178.434 176.519 -0.312 0.000 1.218 77 W CA 0.698 57.928 57.345 -0.193 0.000 1.245 77 W CB -0.368 29.021 29.460 -0.118 0.000 1.126 77 W HN 0.041 nan 8.180 nan 0.000 0.545 78 N N -0.494 117.979 118.700 -0.379 0.000 2.457 78 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 78 N C 1.130 176.153 175.510 -0.812 0.000 1.050 78 N CA 0.988 53.532 53.050 -0.843 0.000 0.906 78 N CB -0.460 36.965 38.487 -1.770 0.000 0.968 78 N HN 0.160 nan 8.380 nan 0.000 0.445 79 C N 0.640 119.623 119.300 -0.528 0.000 2.562 79 C HA 0.259 4.719 4.460 -0.000 0.000 0.266 79 C C 1.052 175.856 174.990 -0.309 0.000 1.382 79 C CA -0.249 58.609 59.018 -0.267 0.000 1.742 79 C CB -1.115 26.551 27.740 -0.124 0.000 1.812 79 C HN 0.191 nan 8.230 nan 0.000 0.559 80 L N 0.304 121.368 121.223 -0.266 0.000 2.333 80 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 80 L C -0.166 176.592 176.870 -0.187 0.000 1.010 80 L CA -0.188 54.495 54.840 -0.261 0.000 0.818 80 L CB 1.376 43.300 42.059 -0.224 0.000 1.306 80 L HN 0.050 nan 8.230 nan 0.000 0.430 81 A N 2.088 124.735 122.820 -0.288 0.000 2.597 81 A HA 0.782 5.102 4.320 -0.000 0.000 0.292 81 A C -2.983 174.436 177.584 -0.275 0.000 1.057 81 A CA -0.931 50.932 52.037 -0.290 0.000 0.674 81 A CB 1.652 20.578 19.000 -0.123 0.000 1.278 81 A HN 0.390 nan 8.150 nan 0.000 0.416 82 P HA 0.238 nan 4.420 nan 0.000 0.276 82 P C -0.531 176.721 177.300 -0.080 0.000 1.244 82 P CA -0.022 62.987 63.100 -0.152 0.000 0.801 82 P CB 0.390 32.005 31.700 -0.140 0.000 1.006 83 N N -1.501 117.175 118.700 -0.040 0.000 2.714 83 N HA -0.191 4.549 4.740 -0.000 0.000 0.252 83 N C 0.273 175.771 175.510 -0.020 0.000 1.014 83 N CA 1.326 54.366 53.050 -0.017 0.000 0.735 83 N CB -1.363 37.117 38.487 -0.010 0.000 0.924 83 N HN 0.644 nan 8.380 nan 0.000 0.540 84 A N -0.876 121.920 122.820 -0.041 0.000 3.891 84 A HA 0.939 5.259 4.320 -0.000 0.000 0.173 84 A C 1.125 178.695 177.584 -0.022 0.000 0.735 84 A CA 0.724 52.738 52.037 -0.037 0.000 0.892 84 A CB 0.157 19.093 19.000 -0.106 0.000 1.601 84 A HN 1.196 nan 8.150 nan 0.000 0.796 85 G N -1.792 106.973 108.800 -0.058 0.000 2.562 85 G HA2 0.394 4.353 3.960 -0.000 0.000 0.250 85 G HA3 0.394 4.353 3.960 -0.000 0.000 0.250 85 G C 1.536 176.574 174.900 0.229 0.000 1.269 85 G CA 0.969 46.081 45.100 0.020 0.000 0.919 85 G HN 2.938 nan 8.290 nan 0.000 0.574 86 G N -1.128 107.782 108.800 0.184 0.000 2.539 86 G HA2 0.119 4.079 3.960 -0.000 0.000 0.256 86 G HA3 0.119 4.079 3.960 -0.000 0.000 0.256 86 G C -0.085 174.841 174.900 0.043 0.000 1.233 86 G CA 1.211 46.370 45.100 0.098 0.000 0.936 86 G HN 1.715 nan 8.290 nan 0.000 0.571 87 E N 1.405 121.422 120.200 -0.305 0.000 2.277 87 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 87 E C -2.377 173.597 176.600 -1.044 0.000 0.901 87 E CA -1.699 54.131 56.400 -0.949 0.000 0.782 87 E CB 2.543 31.661 29.700 -0.971 0.000 1.228 87 E HN 0.516 nan 8.360 nan 0.000 0.424 88 P HA 0.033 nan 4.420 nan 0.000 0.274 88 P C -0.441 176.520 177.300 -0.566 0.000 1.246 88 P CA -0.124 62.312 63.100 -1.108 0.000 0.795 88 P CB 0.951 31.889 31.700 -1.269 0.000 1.006 89 T N -3.736 110.627 114.554 -0.319 0.000 2.724 89 T HA 0.628 4.978 4.350 -0.000 0.000 0.274 89 T C 0.751 175.371 174.700 -0.132 0.000 0.984 89 T CA 0.020 62.001 62.100 -0.198 0.000 1.024 89 T CB 0.762 69.551 68.868 -0.132 0.000 1.320 89 T HN 0.712 nan 8.240 nan 0.000 0.555 90 G N 1.088 109.835 108.800 -0.088 0.000 2.627 90 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.312 90 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.312 90 G C 0.748 175.617 174.900 -0.052 0.000 1.299 90 G CA 0.927 45.994 45.100 -0.056 0.000 0.989 90 G HN 0.999 nan 8.290 nan 0.000 0.547 91 K N -0.408 119.974 120.400 -0.030 0.000 2.103 91 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 91 K C 2.651 179.237 176.600 -0.023 0.000 1.048 91 K CA 1.605 57.881 56.287 -0.019 0.000 0.930 91 K CB -0.381 32.118 32.500 -0.002 0.000 0.716 91 K HN 0.282 nan 8.250 nan 0.000 0.444 92 V N 1.364 121.259 119.914 -0.032 0.000 2.307 92 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 92 V C 2.386 178.419 176.094 -0.102 0.000 1.045 92 V CA 2.023 64.300 62.300 -0.040 0.000 1.024 92 V CB -0.730 31.082 31.823 -0.019 0.000 0.651 92 V HN 0.383 nan 8.190 nan 0.000 0.449 93 A N -0.068 122.659 122.820 -0.156 0.000 1.883 93 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 93 A C 2.156 179.697 177.584 -0.073 0.000 1.186 93 A CA 2.055 53.991 52.037 -0.168 0.000 0.624 93 A CB -0.530 18.353 19.000 -0.195 0.000 0.822 93 A HN 0.648 nan 8.150 nan 0.000 0.444 94 E N -0.193 119.975 120.200 -0.053 0.000 2.058 94 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 94 E C 2.328 178.924 176.600 -0.006 0.000 0.997 94 E CA 1.067 57.453 56.400 -0.025 0.000 0.801 94 E CB -0.348 29.339 29.700 -0.022 0.000 0.746 94 E HN 0.623 nan 8.360 nan 0.000 0.450 95 A N 1.262 124.080 122.820 -0.004 0.000 1.902 95 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 95 A C 2.208 179.816 177.584 0.039 0.000 1.181 95 A CA 1.096 53.140 52.037 0.012 0.000 0.623 95 A CB -0.560 18.452 19.000 0.020 0.000 0.818 95 A HN 0.136 nan 8.150 nan 0.000 0.443 96 I N -0.435 120.164 120.570 0.049 0.000 2.252 96 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 96 I C 2.956 179.201 176.117 0.212 0.000 1.102 96 I CA 0.971 62.360 61.300 0.148 0.000 1.385 96 I CB -0.295 37.694 38.000 -0.019 0.000 1.064 96 I HN 0.368 nan 8.210 nan 0.000 0.414 97 A N 0.688 123.574 122.820 0.110 0.000 1.902 97 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 97 A C 2.511 180.136 177.584 0.068 0.000 1.181 97 A CA 1.760 53.858 52.037 0.101 0.000 0.623 97 A CB -0.732 18.298 19.000 0.051 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.443 98 A N -1.142 121.696 122.820 0.030 0.000 1.969 98 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 98 A C 2.427 179.980 177.584 -0.051 0.000 1.169 98 A CA 2.078 54.112 52.037 -0.006 0.000 0.635 98 A CB -0.608 18.383 19.000 -0.015 0.000 0.810 98 A HN 0.550 nan 8.150 nan 0.000 0.445 99 S N -2.143 113.498 115.700 -0.099 0.000 2.456 99 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 99 S C 0.982 175.280 174.600 -0.503 0.000 1.035 99 S CA 0.554 58.553 58.200 -0.334 0.000 0.940 99 S CB -0.251 62.649 63.200 -0.500 0.000 0.799 99 S HN 0.432 nan 8.310 nan 0.000 0.508 100 F N 0.565 120.559 119.950 0.073 0.000 2.682 100 F HA 0.441 4.968 4.527 -0.000 0.000 0.308 100 F C 1.837 177.679 175.800 0.069 0.000 1.093 100 F CA 0.192 58.252 58.000 0.100 0.000 1.244 100 F CB 0.610 39.718 39.000 0.180 0.000 1.052 100 F HN 0.336 nan 8.300 nan 0.000 0.573 101 G N 0.568 109.465 108.800 0.161 0.000 2.579 101 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.222 101 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.222 101 G C 0.355 175.324 174.900 0.114 0.000 1.201 101 G CA 0.249 45.415 45.100 0.109 0.000 0.710 101 G HN 0.794 nan 8.290 nan 0.000 0.516 102 S N -1.343 114.451 115.700 0.156 0.000 2.588 102 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 102 S C 0.275 174.979 174.600 0.173 0.000 1.157 102 S CA 0.401 58.682 58.200 0.136 0.000 0.824 102 S CB 1.189 64.442 63.200 0.088 0.000 1.126 102 S HN 1.302 nan 8.310 nan 0.000 0.464 103 F N 2.007 121.971 119.950 0.024 0.000 2.171 103 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 103 F C 2.455 178.257 175.800 0.003 0.000 1.090 103 F CA 2.017 60.027 58.000 0.017 0.000 1.293 103 F CB -0.825 38.118 39.000 -0.095 0.000 1.013 103 F HN 0.848 nan 8.300 nan 0.000 0.486 104 A N 0.013 122.800 122.820 -0.054 0.000 1.940 104 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 104 A C 2.086 179.535 177.584 -0.225 0.000 1.176 104 A CA 2.093 54.023 52.037 -0.178 0.000 0.631 104 A CB -1.011 17.959 19.000 -0.050 0.000 0.814 104 A HN 0.501 nan 8.150 nan 0.000 0.446 105 D N -1.318 119.025 120.400 -0.095 0.000 2.117 105 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 105 D C 1.692 177.920 176.300 -0.120 0.000 0.982 105 D CA 1.410 55.382 54.000 -0.046 0.000 0.828 105 D CB -0.295 40.555 40.800 0.082 0.000 0.967 105 D HN 0.520 nan 8.370 nan 0.000 0.464 106 F N 2.540 122.295 119.950 -0.325 0.000 2.102 106 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 106 F C 2.248 177.737 175.800 -0.518 0.000 1.105 106 F CA 1.410 59.033 58.000 -0.629 0.000 1.239 106 F CB -0.201 38.346 39.000 -0.756 0.000 0.991 106 F HN -0.269 nan 8.300 nan 0.000 0.474 107 K N 0.446 120.204 120.400 -1.070 0.000 2.063 107 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 107 K C 2.238 178.459 176.600 -0.633 0.000 1.048 107 K CA 1.425 56.967 56.287 -1.242 0.000 0.928 107 K CB -0.543 31.099 32.500 -1.430 0.000 0.713 107 K HN 0.366 nan 8.250 nan 0.000 0.442 108 A N 0.937 123.498 122.820 -0.432 0.000 1.902 108 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 108 A C 2.035 179.534 177.584 -0.141 0.000 1.181 108 A CA 1.547 53.452 52.037 -0.219 0.000 0.623 108 A CB -0.521 18.386 19.000 -0.156 0.000 0.818 108 A HN 0.486 nan 8.150 nan 0.000 0.443 109 Q N -1.915 117.783 119.800 -0.169 0.000 2.079 109 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 109 Q C 1.915 177.872 176.000 -0.073 0.000 0.974 109 Q CA 1.582 57.334 55.803 -0.085 0.000 0.840 109 Q CB -0.276 28.445 28.738 -0.028 0.000 0.898 109 Q HN 0.743 nan 8.270 nan 0.000 0.430 110 F N 1.031 120.774 119.950 -0.345 0.000 2.102 110 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 110 F C 2.220 177.982 175.800 -0.063 0.000 1.105 110 F CA 1.619 59.486 58.000 -0.221 0.000 1.239 110 F CB -0.245 38.522 39.000 -0.389 0.000 0.991 110 F HN -0.052 nan 8.300 nan 0.000 0.474 111 T N -0.401 114.302 114.554 0.248 0.000 2.684 111 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 111 T C 1.465 176.156 174.700 -0.015 0.000 1.036 111 T CA 1.848 64.057 62.100 0.181 0.000 1.148 111 T CB -0.543 68.465 68.868 0.233 0.000 0.863 111 T HN 0.360 nan 8.240 nan 0.000 0.436 112 D N 0.949 121.331 120.400 -0.031 0.000 2.123 112 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 112 D C 2.206 178.461 176.300 -0.074 0.000 0.992 112 D CA 1.261 55.234 54.000 -0.045 0.000 0.833 112 D CB -0.310 40.471 40.800 -0.031 0.000 0.954 112 D HN 0.350 nan 8.370 nan 0.000 0.455 113 A N 0.363 123.117 122.820 -0.111 0.000 1.902 113 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 113 A C 2.363 179.835 177.584 -0.188 0.000 1.181 113 A CA 2.160 54.117 52.037 -0.133 0.000 0.623 113 A CB -1.045 17.860 19.000 -0.157 0.000 0.818 113 A HN 0.322 nan 8.150 nan 0.000 0.443 114 A N -0.120 122.521 122.820 -0.297 0.000 1.902 114 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 114 A C 2.112 179.582 177.584 -0.189 0.000 1.181 114 A CA 1.501 53.348 52.037 -0.316 0.000 0.623 114 A CB -0.574 18.167 19.000 -0.432 0.000 0.818 114 A HN 0.493 nan 8.150 nan 0.000 0.443 115 I N -0.689 119.798 120.570 -0.139 0.000 2.315 115 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 115 I C 2.211 178.298 176.117 -0.049 0.000 1.117 115 I CA 1.399 62.644 61.300 -0.092 0.000 1.404 115 I CB -0.185 37.776 38.000 -0.064 0.000 1.071 115 I HN 0.270 nan 8.210 nan 0.000 0.419 116 K N 0.207 120.583 120.400 -0.040 0.000 2.366 116 K HA -0.046 4.273 4.320 -0.000 0.000 0.198 116 K C 0.700 177.319 176.600 0.031 0.000 1.044 116 K CA 0.017 56.305 56.287 0.002 0.000 0.973 116 K CB -0.225 32.271 32.500 -0.006 0.000 0.767 116 K HN 0.126 nan 8.250 nan 0.000 0.475 117 N N 1.655 120.348 118.700 -0.011 0.000 2.418 117 N HA -0.098 4.642 4.740 -0.000 0.000 0.277 117 N C -1.076 174.454 175.510 0.034 0.000 1.317 117 N CA 0.214 53.265 53.050 0.002 0.000 0.922 117 N CB -0.132 38.318 38.487 -0.061 0.000 1.194 117 N HN -0.064 nan 8.380 nan 0.000 0.485 118 F N 3.725 123.632 119.950 -0.072 0.000 2.456 118 F HA 0.430 4.957 4.527 -0.000 0.000 0.358 118 F C 1.342 177.073 175.800 -0.115 0.000 1.095 118 F CA 1.107 59.060 58.000 -0.078 0.000 1.216 118 F CB 0.107 39.072 39.000 -0.059 0.000 1.125 118 F HN 0.716 nan 8.300 nan 0.000 0.549 119 G N 3.423 111.715 108.800 -0.847 0.000 2.542 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.235 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.235 119 G C -0.704 173.870 174.900 -0.543 0.000 1.286 119 G CA -0.422 44.254 45.100 -0.707 0.000 0.904 119 G HN 0.854 nan 8.290 nan 0.000 0.577 120 S N 0.524 115.826 115.700 -0.663 0.000 2.562 120 S HA 0.765 5.235 4.470 -0.000 0.000 0.275 120 S C 0.757 174.909 174.600 -0.746 0.000 1.281 120 S CA 0.870 58.445 58.200 -1.041 0.000 1.045 120 S CB 1.149 63.188 63.200 -1.936 0.000 0.962 120 S HN 2.222 nan 8.310 nan 0.000 0.503 121 G N 0.772 109.193 108.800 -0.632 0.000 2.323 121 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 121 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 121 G C -2.603 172.164 174.900 -0.222 0.000 1.278 121 G CA -0.898 44.139 45.100 -0.105 0.000 0.860 121 G HN 0.562 nan 8.290 nan 0.000 0.504 122 W N -0.783 120.527 121.300 0.017 0.000 3.033 122 W HA 0.700 5.360 4.660 -0.000 0.000 0.336 122 W C -0.392 175.959 176.519 -0.281 0.000 1.173 122 W CA -0.600 56.605 57.345 -0.234 0.000 1.185 122 W CB 2.388 31.620 29.460 -0.379 0.000 1.425 122 W HN 0.497 nan 8.180 nan 0.000 0.536 123 T N 1.640 116.013 114.554 -0.302 0.000 2.812 123 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 123 T C -1.444 173.105 174.700 -0.252 0.000 0.990 123 T CA -0.434 61.497 62.100 -0.282 0.000 0.960 123 T CB 0.652 69.177 68.868 -0.571 0.000 0.948 123 T HN 0.251 nan 8.240 nan 0.000 0.438 124 W N 2.389 123.777 121.300 0.147 0.000 2.882 124 W HA 0.743 5.403 4.660 -0.000 0.000 0.345 124 W C -0.918 175.919 176.519 0.530 0.000 1.125 124 W CA -1.157 56.425 57.345 0.395 0.000 1.167 124 W CB 0.853 30.473 29.460 0.266 0.000 1.431 124 W HN 0.404 nan 8.180 nan 0.000 0.543 125 L N 3.931 125.690 121.223 0.894 0.000 2.305 125 L HA 0.822 5.161 4.340 -0.000 0.000 0.284 125 L C -0.546 176.650 176.870 0.544 0.000 1.013 125 L CA -0.913 54.370 54.840 0.738 0.000 0.819 125 L CB 0.671 43.148 42.059 0.698 0.000 1.227 125 L HN 0.387 nan 8.230 nan 0.000 0.417 126 V N 2.026 122.188 119.914 0.414 0.000 3.126 126 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 126 V C -0.907 175.311 176.094 0.206 0.000 1.138 126 V CA -0.973 61.485 62.300 0.263 0.000 1.034 126 V CB 1.857 33.769 31.823 0.150 0.000 1.075 126 V HN 0.881 nan 8.190 nan 0.000 0.442 127 K N 2.327 122.808 120.400 0.135 0.000 2.394 127 K HA 0.458 4.778 4.320 -0.000 0.000 0.260 127 K C -0.732 175.901 176.600 0.055 0.000 0.967 127 K CA -0.592 55.752 56.287 0.096 0.000 0.855 127 K CB 1.148 33.699 32.500 0.086 0.000 1.101 127 K HN 0.891 nan 8.250 nan 0.000 0.433 128 N N 1.051 119.776 118.700 0.042 0.000 2.399 128 N HA -0.051 4.689 4.740 -0.000 0.000 0.250 128 N C 1.079 176.596 175.510 0.011 0.000 1.272 128 N CA 0.102 53.163 53.050 0.019 0.000 0.928 128 N CB 1.210 39.706 38.487 0.015 0.000 1.158 128 N HN 0.715 nan 8.380 nan 0.000 0.463 129 S N -0.683 115.018 115.700 0.001 0.000 2.469 129 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 129 S C 0.731 175.332 174.600 0.002 0.000 0.998 129 S CA 1.037 59.237 58.200 -0.000 0.000 0.957 129 S CB -0.256 62.940 63.200 -0.007 0.000 0.764 129 S HN 0.681 nan 8.310 nan 0.000 0.514 130 D N -0.121 120.280 120.400 0.001 0.000 2.339 130 D HA 0.292 4.932 4.640 -0.000 0.000 0.217 130 D C 1.404 177.704 176.300 0.000 0.000 1.050 130 D CA 0.516 54.515 54.000 -0.001 0.000 0.856 130 D CB -0.466 40.332 40.800 -0.004 0.000 0.922 130 D HN 0.541 nan 8.370 nan 0.000 0.518 131 G N 0.195 108.998 108.800 0.005 0.000 2.217 131 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 131 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 131 G C 0.191 175.093 174.900 0.003 0.000 0.990 131 G CA -0.010 45.094 45.100 0.007 0.000 0.627 131 G HN 0.439 nan 8.290 nan 0.000 0.522 132 K N 0.543 120.941 120.400 -0.003 0.000 2.326 132 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 132 K C 0.552 177.154 176.600 0.003 0.000 1.018 132 K CA -0.183 56.092 56.287 -0.019 0.000 0.962 132 K CB 0.918 33.404 32.500 -0.024 0.000 0.953 132 K HN 0.240 nan 8.250 nan 0.000 0.475 133 L N 1.765 122.973 121.223 -0.025 0.000 2.343 133 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 133 L C -0.102 176.817 176.870 0.083 0.000 1.056 133 L CA -0.646 54.232 54.840 0.063 0.000 0.804 133 L CB 1.596 43.716 42.059 0.102 0.000 1.203 133 L HN 0.766 nan 8.230 nan 0.000 0.440 134 A N 3.005 125.995 122.820 0.284 0.000 2.606 134 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 134 A C -1.262 176.621 177.584 0.498 0.000 1.082 134 A CA -0.498 51.749 52.037 0.350 0.000 0.685 134 A CB 1.409 20.524 19.000 0.192 0.000 1.284 134 A HN 0.580 nan 8.150 nan 0.000 0.408 135 I N 1.634 122.502 120.570 0.497 0.000 2.354 135 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 135 I C -0.424 175.867 176.117 0.289 0.000 0.989 135 I CA -0.846 60.721 61.300 0.445 0.000 1.188 135 I CB 1.724 39.961 38.000 0.395 0.000 1.342 135 I HN 0.592 nan 8.210 nan 0.000 0.457 136 V N 1.858 121.948 119.914 0.294 0.000 2.876 136 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 136 V C -0.389 175.885 176.094 0.299 0.000 1.085 136 V CA -0.421 62.016 62.300 0.229 0.000 0.945 136 V CB 1.868 33.792 31.823 0.169 0.000 1.017 136 V HN 0.623 nan 8.190 nan 0.000 0.428 137 S N 1.930 117.762 115.700 0.221 0.000 2.503 137 S HA 0.879 5.349 4.470 -0.000 0.000 0.301 137 S C 0.013 174.776 174.600 0.271 0.000 1.087 137 S CA -0.286 58.059 58.200 0.243 0.000 1.042 137 S CB 1.903 65.161 63.200 0.096 0.000 1.043 137 S HN 1.282 nan 8.310 nan 0.000 0.489 138 T N -1.012 113.776 114.554 0.390 0.000 2.930 138 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 138 T C -0.291 174.588 174.700 0.298 0.000 1.052 138 T CA -0.836 61.472 62.100 0.346 0.000 1.017 138 T CB 1.681 70.831 68.868 0.470 0.000 1.137 138 T HN 0.396 nan 8.240 nan 0.000 0.511 139 S N 0.976 116.817 115.700 0.235 0.000 2.509 139 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 139 S C 0.539 175.283 174.600 0.240 0.000 1.118 139 S CA -0.298 57.996 58.200 0.156 0.000 1.074 139 S CB -0.184 63.068 63.200 0.087 0.000 1.038 139 S HN 0.899 nan 8.310 nan 0.000 0.498 140 N N 2.532 121.319 118.700 0.146 0.000 1.518 140 N HA -0.297 4.443 4.740 -0.000 0.000 0.146 140 N C 1.014 177.019 175.510 0.825 0.000 0.621 140 N CA 2.326 55.579 53.050 0.338 0.000 1.108 140 N CB -1.665 36.968 38.487 0.243 0.000 1.310 140 N HN 0.929 nan 8.380 nan 0.000 0.457 141 A N 1.092 124.276 122.820 0.605 0.000 2.275 141 A HA 0.434 4.754 4.320 -0.000 0.000 0.212 141 A C 1.196 178.961 177.584 0.302 0.000 1.201 141 A CA 0.917 53.203 52.037 0.416 0.000 0.843 141 A CB -0.728 18.384 19.000 0.186 0.000 0.873 141 A HN 0.788 nan 8.150 nan 0.000 0.492 142 G N -0.143 108.899 108.800 0.404 0.000 2.257 142 G HA2 0.336 4.296 3.960 -0.000 0.000 0.235 142 G HA3 0.336 4.296 3.960 -0.000 0.000 0.235 142 G C 0.024 175.037 174.900 0.188 0.000 1.225 142 G CA 1.131 46.422 45.100 0.317 0.000 0.878 142 G HN 0.451 nan 8.290 nan 0.000 0.505 143 T N 2.362 116.904 114.554 -0.020 0.000 2.916 143 T HA 0.559 4.909 4.350 -0.000 0.000 0.305 143 T C -1.989 172.361 174.700 -0.582 0.000 1.119 143 T CA -1.379 60.461 62.100 -0.435 0.000 1.008 143 T CB 2.165 70.756 68.868 -0.462 0.000 1.129 143 T HN 0.132 nan 8.240 nan 0.000 0.480 144 P HA 0.115 nan 4.420 nan 0.000 0.228 144 P C 1.574 178.579 177.300 -0.492 0.000 1.151 144 P CA 0.549 63.254 63.100 -0.659 0.000 0.770 144 P CB 0.051 31.298 31.700 -0.755 0.000 0.786 145 L N -0.867 119.998 121.223 -0.596 0.000 2.191 145 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 145 L C 1.993 178.683 176.870 -0.300 0.000 1.103 145 L CA 1.989 56.525 54.840 -0.507 0.000 0.769 145 L CB -1.392 40.227 42.059 -0.734 0.000 0.908 145 L HN 0.178 nan 8.230 nan 0.000 0.438 146 T N -4.690 109.729 114.554 -0.225 0.000 3.148 146 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 146 T C 0.887 175.509 174.700 -0.130 0.000 1.134 146 T CA 0.388 62.411 62.100 -0.128 0.000 1.051 146 T CB -0.478 68.347 68.868 -0.071 0.000 0.959 146 T HN 0.404 nan 8.240 nan 0.000 0.525 147 T N -1.388 113.070 114.554 -0.160 0.000 2.844 147 T HA 0.443 4.793 4.350 -0.000 0.000 0.274 147 T C 0.366 174.996 174.700 -0.115 0.000 0.991 147 T CA -0.375 61.651 62.100 -0.125 0.000 0.983 147 T CB 1.443 70.235 68.868 -0.127 0.000 1.310 147 T HN -0.073 nan 8.240 nan 0.000 0.596 148 D N -0.343 120.006 120.400 -0.085 0.000 2.339 148 D HA 0.337 4.977 4.640 -0.000 0.000 0.217 148 D C 0.678 176.940 176.300 -0.064 0.000 1.050 148 D CA -0.028 53.932 54.000 -0.067 0.000 0.856 148 D CB -0.238 40.536 40.800 -0.044 0.000 0.922 148 D HN 0.834 nan 8.370 nan 0.000 0.518 149 A N -0.640 122.132 122.820 -0.081 0.000 2.302 149 A HA 0.579 4.899 4.320 -0.000 0.000 0.285 149 A C 0.120 177.653 177.584 -0.084 0.000 1.105 149 A CA -0.408 51.593 52.037 -0.062 0.000 0.816 149 A CB 0.755 19.726 19.000 -0.048 0.000 1.067 149 A HN 0.156 nan 8.150 nan 0.000 0.489 150 T N 3.655 118.192 114.554 -0.028 0.000 2.749 150 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 150 T C -2.653 172.072 174.700 0.042 0.000 0.970 150 T CA -0.798 61.297 62.100 -0.007 0.000 0.980 150 T CB 0.974 69.865 68.868 0.038 0.000 0.924 150 T HN 0.390 nan 8.240 nan 0.000 0.456 151 P HA 0.225 nan 4.420 nan 0.000 0.267 151 P C 0.157 177.684 177.300 0.379 0.000 1.205 151 P CA -0.065 63.102 63.100 0.112 0.000 0.765 151 P CB 0.668 32.258 31.700 -0.184 0.000 0.828 152 L N 2.123 123.649 121.223 0.505 0.000 2.547 152 L HA 0.359 4.699 4.340 -0.000 0.000 0.218 152 L C 0.406 177.618 176.870 0.570 0.000 1.048 152 L CA 0.262 55.379 54.840 0.462 0.000 0.859 152 L CB 0.129 42.379 42.059 0.318 0.000 1.128 152 L HN 0.279 nan 8.230 nan 0.000 0.483 153 L N -1.202 120.446 121.223 0.709 0.000 2.518 153 L HA 0.662 5.002 4.340 -0.000 0.000 0.257 153 L C -0.992 176.345 176.870 0.779 0.000 0.980 153 L CA 0.103 55.321 54.840 0.630 0.000 0.837 153 L CB 2.422 44.707 42.059 0.376 0.000 1.410 153 L HN -0.150 nan 8.230 nan 0.000 0.410 154 T N 1.964 116.903 114.554 0.642 0.000 2.853 154 T HA 0.721 5.071 4.350 -0.000 0.000 0.311 154 T C -2.168 172.710 174.700 0.297 0.000 1.307 154 T CA -0.273 62.031 62.100 0.340 0.000 1.019 154 T CB 1.572 70.328 68.868 -0.187 0.000 1.264 154 T HN 0.779 nan 8.240 nan 0.000 0.497 155 V N 2.860 122.766 119.914 -0.014 0.000 2.686 155 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 155 V C -1.242 174.620 176.094 -0.386 0.000 1.065 155 V CA -0.757 61.374 62.300 -0.281 0.000 0.894 155 V CB 1.902 33.144 31.823 -0.967 0.000 1.004 155 V HN 0.988 nan 8.190 nan 0.000 0.424 156 D N 4.332 124.339 120.400 -0.654 0.000 2.317 156 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 156 D C 0.630 176.571 176.300 -0.599 0.000 1.174 156 D CA 0.220 53.422 54.000 -1.330 0.000 0.866 156 D CB 1.830 41.528 40.800 -1.836 0.000 1.127 156 D HN 0.550 nan 8.370 nan 0.000 0.467 157 V N 1.414 121.000 119.914 -0.547 0.000 3.214 157 V HA 0.377 4.497 4.120 -0.000 0.000 0.330 157 V C 0.289 176.260 176.094 -0.204 0.000 1.403 157 V CA -0.985 61.195 62.300 -0.200 0.000 1.143 157 V CB -1.126 30.591 31.823 -0.177 0.000 1.098 157 V HN 0.277 nan 8.190 nan 0.000 0.463 158 W N 1.587 122.462 121.300 -0.708 0.000 2.170 158 W HA 0.309 4.969 4.660 -0.000 0.000 0.342 158 W C 1.599 177.605 176.519 -0.855 0.000 1.294 158 W CA 0.255 57.142 57.345 -0.764 0.000 1.246 158 W CB 0.461 29.264 29.460 -1.096 0.000 1.156 158 W HN 0.228 nan 8.180 nan 0.000 0.572 159 E N 0.445 120.297 120.200 -0.580 0.000 2.153 159 E HA -0.279 4.070 4.350 -0.000 0.000 0.194 159 E C 2.028 178.146 176.600 -0.803 0.000 0.988 159 E CA 1.552 57.425 56.400 -0.877 0.000 0.811 159 E CB -0.229 29.108 29.700 -0.604 0.000 0.746 159 E HN 0.621 nan 8.360 nan 0.000 0.466 160 H N -0.814 117.973 119.070 -0.473 0.000 2.489 160 H HA 0.064 4.620 4.556 -0.000 0.000 0.293 160 H C 1.818 176.799 175.328 -0.579 0.000 1.066 160 H CA 0.854 56.599 56.048 -0.506 0.000 1.305 160 H CB -0.048 29.273 29.762 -0.736 0.000 1.386 160 H HN 0.121 nan 8.280 nan 0.000 0.551 161 A N 1.081 123.511 122.820 -0.649 0.000 2.066 161 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 161 A C 1.592 179.041 177.584 -0.224 0.000 1.157 161 A CA 1.153 52.971 52.037 -0.365 0.000 0.670 161 A CB -0.633 18.163 19.000 -0.341 0.000 0.804 161 A HN 0.781 nan 8.150 nan 0.000 0.453 162 Y N -7.534 112.535 120.300 -0.385 0.000 2.515 162 Y HA 0.377 4.927 4.550 -0.000 0.000 0.267 162 Y C 1.525 177.426 175.900 0.003 0.000 1.058 162 Y CA -0.571 57.370 58.100 -0.266 0.000 1.231 162 Y CB -0.197 37.807 38.460 -0.759 0.000 1.350 162 Y HN 0.004 nan 8.280 nan 0.000 0.554 163 Y N 1.843 121.926 120.300 -0.361 0.000 2.207 163 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 163 Y C 2.060 177.930 175.900 -0.051 0.000 1.156 163 Y CA 2.136 60.126 58.100 -0.184 0.000 1.182 163 Y CB -0.164 38.123 38.460 -0.288 0.000 0.979 163 Y HN 0.228 nan 8.280 nan 0.000 0.521 164 I N -0.502 120.090 120.570 0.036 0.000 2.315 164 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 164 I C 1.525 177.598 176.117 -0.074 0.000 1.117 164 I CA 1.558 62.854 61.300 -0.006 0.000 1.404 164 I CB -0.274 37.742 38.000 0.027 0.000 1.071 164 I HN 0.170 nan 8.210 nan 0.000 0.419 165 D N -0.550 119.808 120.400 -0.070 0.000 2.277 165 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 165 D C 1.228 177.163 176.300 -0.607 0.000 0.970 165 D CA 1.293 55.103 54.000 -0.317 0.000 0.874 165 D CB 0.187 40.804 40.800 -0.306 0.000 0.982 165 D HN 0.393 nan 8.370 nan 0.000 0.504 166 Y N -0.176 120.114 120.300 -0.016 0.000 2.563 166 Y HA 0.246 4.796 4.550 -0.000 0.000 0.250 166 Y C 1.046 176.861 175.900 -0.141 0.000 1.126 166 Y CA -0.565 57.523 58.100 -0.019 0.000 1.231 166 Y CB 0.665 39.174 38.460 0.082 0.000 1.288 166 Y HN -0.322 nan 8.280 nan 0.000 0.537 167 R N 0.603 120.922 120.500 -0.301 0.000 3.835 167 R HA -0.356 3.984 4.340 -0.000 0.000 0.455 167 R C 1.108 177.047 176.300 -0.601 0.000 0.241 167 R CA 1.857 57.378 56.100 -0.964 0.000 1.439 167 R CB -1.620 28.362 30.300 -0.531 0.000 0.987 167 R HN 0.664 nan 8.270 nan 0.000 0.570 168 N N 0.853 119.415 118.700 -0.231 0.000 2.515 168 N HA 0.142 4.882 4.740 -0.000 0.000 0.185 168 N C 0.601 176.196 175.510 0.142 0.000 1.109 168 N CA 0.876 54.018 53.050 0.153 0.000 0.903 168 N CB 0.140 38.717 38.487 0.150 0.000 0.969 168 N HN 0.590 nan 8.380 nan 0.000 0.450 169 A N 1.153 124.028 122.820 0.092 0.000 3.048 169 A HA 0.138 4.458 4.320 -0.000 0.000 0.264 169 A C 1.529 179.072 177.584 -0.069 0.000 1.796 169 A CA -0.542 51.529 52.037 0.057 0.000 1.445 169 A CB -0.675 18.394 19.000 0.114 0.000 1.074 169 A HN 0.392 nan 8.150 nan 0.000 0.621 170 R N 0.946 121.309 120.500 -0.229 0.000 2.127 170 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 170 R C -1.084 175.035 176.300 -0.301 0.000 1.134 170 R CA 1.915 57.660 56.100 -0.592 0.000 0.975 170 R CB -0.729 29.249 30.300 -0.536 0.000 0.865 170 R HN 0.440 nan 8.270 nan 0.000 0.447 171 P HA -0.067 nan 4.420 nan 0.000 0.217 171 P C 1.004 178.259 177.300 -0.076 0.000 1.150 171 P CA 1.739 64.786 63.100 -0.088 0.000 0.832 171 P CB -0.263 31.418 31.700 -0.033 0.000 0.787 172 G N -1.051 107.716 108.800 -0.056 0.000 2.408 172 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 172 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 172 G C 1.568 176.320 174.900 -0.247 0.000 1.150 172 G CA 0.560 45.666 45.100 0.010 0.000 0.776 172 G HN 0.226 nan 8.290 nan 0.000 0.542 173 Y N 0.835 120.658 120.300 -0.794 0.000 2.181 173 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 173 Y C 2.413 178.109 175.900 -0.340 0.000 1.146 173 Y CA 0.908 58.443 58.100 -0.941 0.000 1.164 173 Y CB -0.284 37.691 38.460 -0.807 0.000 0.982 173 Y HN 0.061 nan 8.280 nan 0.000 0.515 174 L N 1.075 122.031 121.223 -0.445 0.000 2.083 174 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 174 L C 2.480 179.298 176.870 -0.086 0.000 1.083 174 L CA 2.335 56.938 54.840 -0.395 0.000 0.752 174 L CB -1.332 40.605 42.059 -0.202 0.000 0.899 174 L HN 0.509 nan 8.230 nan 0.000 0.433 175 E N -0.952 119.256 120.200 0.013 0.000 2.058 175 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 175 E C 2.043 178.654 176.600 0.019 0.000 0.997 175 E CA 1.234 57.699 56.400 0.108 0.000 0.801 175 E CB -0.084 29.609 29.700 -0.013 0.000 0.746 175 E HN 0.533 nan 8.360 nan 0.000 0.450 176 H N -0.833 118.256 119.070 0.031 0.000 2.457 176 H HA -0.103 4.453 4.556 -0.000 0.000 0.294 176 H C 1.960 177.240 175.328 -0.080 0.000 1.064 176 H CA 1.237 57.328 56.048 0.071 0.000 1.330 176 H CB -0.235 29.690 29.762 0.272 0.000 1.395 176 H HN 0.321 nan 8.280 nan 0.000 0.541 177 F N 0.616 120.392 119.950 -0.291 0.000 2.126 177 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 177 F C 1.821 177.368 175.800 -0.422 0.000 1.096 177 F CA 1.345 59.059 58.000 -0.476 0.000 1.255 177 F CB -0.703 37.811 39.000 -0.810 0.000 0.997 177 F HN 0.015 nan 8.300 nan 0.000 0.479 178 W N 0.392 121.550 121.300 -0.236 0.000 2.364 178 W HA -0.068 4.592 4.660 -0.000 0.000 0.281 178 W C 2.459 178.792 176.519 -0.310 0.000 1.219 178 W CA 1.050 58.217 57.345 -0.297 0.000 1.220 178 W CB -0.727 28.710 29.460 -0.040 0.000 1.127 178 W HN 0.125 nan 8.180 nan 0.000 0.556 179 A N -0.413 122.298 122.820 -0.181 0.000 2.206 179 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 179 A C 1.666 179.028 177.584 -0.370 0.000 1.158 179 A CA 0.808 52.650 52.037 -0.324 0.000 0.761 179 A CB -0.474 18.089 19.000 -0.728 0.000 0.801 179 A HN 0.381 nan 8.150 nan 0.000 0.473 180 L N -0.903 120.071 121.223 -0.416 0.000 2.701 180 L HA 0.152 4.492 4.340 -0.000 0.000 0.238 180 L C 0.035 176.609 176.870 -0.493 0.000 1.106 180 L CA -0.245 54.362 54.840 -0.388 0.000 0.898 180 L CB 0.383 42.248 42.059 -0.324 0.000 1.188 180 L HN -0.013 nan 8.230 nan 0.000 0.508 181 V N 2.324 121.822 119.914 -0.693 0.000 2.584 181 V HA -0.146 3.974 4.120 -0.000 0.000 0.303 181 V C 0.505 176.138 176.094 -0.769 0.000 1.035 181 V CA 0.369 62.126 62.300 -0.905 0.000 1.172 181 V CB 0.075 31.151 31.823 -1.245 0.000 0.896 181 V HN 0.320 nan 8.190 nan 0.000 0.486 182 N N 4.714 123.065 118.700 -0.581 0.000 2.602 182 N HA 0.157 4.897 4.740 -0.000 0.000 0.238 182 N C 0.452 175.809 175.510 -0.254 0.000 1.084 182 N CA -0.352 52.512 53.050 -0.310 0.000 0.952 182 N CB 0.179 38.570 38.487 -0.159 0.000 1.244 182 N HN 0.658 nan 8.380 nan 0.000 0.512 183 W N 1.337 122.639 121.300 0.003 0.000 2.421 183 W HA -0.025 4.635 4.660 -0.000 0.000 0.270 183 W C 1.946 178.480 176.519 0.024 0.000 1.233 183 W CA 0.036 57.388 57.345 0.010 0.000 1.226 183 W CB 0.225 29.668 29.460 -0.028 0.000 1.121 183 W HN 0.586 nan 8.180 nan 0.000 0.579 184 E N 0.144 120.465 120.200 0.201 0.000 2.106 184 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 184 E C 1.935 178.632 176.600 0.162 0.000 0.984 184 E CA 1.175 57.667 56.400 0.154 0.000 0.806 184 E CB -0.350 29.419 29.700 0.116 0.000 0.750 184 E HN 0.279 nan 8.360 nan 0.000 0.458 185 F N 0.672 120.617 119.950 -0.009 0.000 2.163 185 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 185 F C 1.965 177.767 175.800 0.003 0.000 1.094 185 F CA 0.926 58.899 58.000 -0.045 0.000 1.290 185 F CB -0.387 38.524 39.000 -0.149 0.000 1.017 185 F HN -0.135 nan 8.300 nan 0.000 0.483 186 V N 0.683 120.588 119.914 -0.015 0.000 2.332 186 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 186 V C 2.772 178.880 176.094 0.022 0.000 1.055 186 V CA 1.798 64.100 62.300 0.003 0.000 1.038 186 V CB -1.711 30.270 31.823 0.262 0.000 0.651 186 V HN 0.459 nan 8.190 nan 0.000 0.450 187 A N -0.171 122.695 122.820 0.077 0.000 1.933 187 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 187 A C 2.355 179.943 177.584 0.007 0.000 1.175 187 A CA 2.145 54.217 52.037 0.058 0.000 0.628 187 A CB -0.468 18.577 19.000 0.075 0.000 0.814 187 A HN 0.552 nan 8.150 nan 0.000 0.444 188 K N -0.011 120.368 120.400 -0.035 0.000 2.057 188 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 188 K C 1.723 178.274 176.600 -0.081 0.000 1.049 188 K CA 1.719 57.979 56.287 -0.045 0.000 0.931 188 K CB -0.331 32.148 32.500 -0.034 0.000 0.714 188 K HN 0.655 nan 8.250 nan 0.000 0.440 189 N N 0.458 119.042 118.700 -0.193 0.000 2.166 189 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 189 N C 1.713 177.230 175.510 0.012 0.000 1.019 189 N CA 0.890 53.879 53.050 -0.102 0.000 0.856 189 N CB -0.054 38.357 38.487 -0.127 0.000 0.993 189 N HN 0.093 nan 8.380 nan 0.000 0.426 190 L N 0.851 122.085 121.223 0.019 0.000 2.109 190 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 190 L C 2.027 178.918 176.870 0.035 0.000 1.086 190 L CA 1.122 55.989 54.840 0.045 0.000 0.760 190 L CB -0.468 41.623 42.059 0.053 0.000 0.910 190 L HN 0.051 nan 8.230 nan 0.000 0.437 191 A N -0.277 122.558 122.820 0.025 0.000 2.066 191 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 191 A C 1.589 179.191 177.584 0.030 0.000 1.157 191 A CA 0.667 52.720 52.037 0.026 0.000 0.670 191 A CB -0.977 18.038 19.000 0.024 0.000 0.804 191 A HN 0.495 nan 8.150 nan 0.000 0.453 192 A N 0.000 122.840 122.820 0.034 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.063 52.037 0.043 0.000 0.836 192 A CB 0.000 19.034 19.000 0.057 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486