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 3emk_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMFDLTGRKA LVTGATGGLG EAIARALHAQ GAIVGLHGTR EXXLKELAAE DATA SEQUENCE LGERIFVFPA NLSDREAVKA LGQKAEEEMG GVDILVNNAG ITRDGLFVRM DATA SEQUENCE SDEDWDAVLT VNLTSVFNLT RELTHPMMRR RNGRIINITS IVGVTGNPGQ DATA SEQUENCE ANYCASKAGL IGFSKSLAQE IASRNVTVNC IAPGFIXXXX XXXXXXXXKD DATA SEQUENCE AIMGNIPMKR MGVGADIAAA VVYLASDEAA YVTGQTLHVN GGMAMI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.581 174.600 -0.031 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 0 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 1 M N 2.141 121.717 119.600 -0.041 0.000 2.228 1 M HA 0.275 4.753 4.480 -0.003 0.000 0.351 1 M C -0.659 175.618 176.300 -0.037 0.000 1.233 1 M CA 0.663 55.849 55.300 -0.189 0.000 1.129 1 M CB -0.174 32.264 32.600 -0.270 0.000 1.604 1 M HN 0.479 nan 8.290 nan 0.000 0.457 2 F N 0.296 120.267 119.950 0.035 0.000 3.058 2 F HA -0.225 4.300 4.527 -0.003 0.000 0.295 2 F C 0.112 175.925 175.800 0.023 0.000 0.875 2 F CA 0.276 58.298 58.000 0.038 0.000 1.150 2 F CB -2.281 36.759 39.000 0.067 0.000 1.175 2 F HN 0.526 nan 8.300 nan 0.000 0.599 3 D N 1.298 121.757 120.400 0.098 0.000 2.264 3 D HA 0.521 5.159 4.640 -0.003 0.000 0.250 3 D C 0.500 176.829 176.300 0.048 0.000 1.113 3 D CA -0.190 53.847 54.000 0.062 0.000 0.871 3 D CB 0.750 41.563 40.800 0.021 0.000 1.167 3 D HN 0.309 nan 8.370 nan 0.000 0.447 4 L N 2.864 124.113 121.223 0.043 0.000 3.168 4 L HA 0.184 4.522 4.340 -0.003 0.000 0.277 4 L C 0.589 177.469 176.870 0.017 0.000 1.245 4 L CA -0.518 54.341 54.840 0.032 0.000 1.035 4 L CB 0.022 42.107 42.059 0.042 0.000 1.399 4 L HN 0.413 nan 8.230 nan 0.000 0.580 5 T N -1.527 113.032 114.554 0.008 0.000 2.871 5 T HA 0.319 4.667 4.350 -0.003 0.000 0.296 5 T C 1.405 176.108 174.700 0.005 0.000 0.998 5 T CA 0.614 62.713 62.100 -0.002 0.000 1.162 5 T CB 1.184 70.048 68.868 -0.007 0.000 0.947 5 T HN 0.552 nan 8.240 nan 0.000 0.536 6 G N 3.050 111.856 108.800 0.010 0.000 2.199 6 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.254 6 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.254 6 G C 0.218 175.133 174.900 0.025 0.000 0.982 6 G CA -0.015 45.097 45.100 0.020 0.000 0.632 6 G HN 0.922 nan 8.290 nan 0.000 0.529 7 R N 0.482 120.996 120.500 0.023 0.000 2.357 7 R HA 0.529 4.867 4.340 -0.003 0.000 0.296 7 R C -0.052 176.271 176.300 0.038 0.000 1.052 7 R CA -0.268 55.846 56.100 0.024 0.000 0.988 7 R CB 0.660 30.970 30.300 0.017 0.000 1.025 7 R HN 0.171 nan 8.270 nan 0.000 0.469 8 K N 1.590 122.010 120.400 0.033 0.000 2.234 8 K HA 0.438 4.756 4.320 -0.003 0.000 0.277 8 K C -0.883 175.741 176.600 0.039 0.000 1.038 8 K CA -0.285 56.029 56.287 0.044 0.000 0.888 8 K CB 1.992 34.502 32.500 0.016 0.000 1.091 8 K HN 0.556 nan 8.250 nan 0.000 0.467 9 A N 3.106 125.967 122.820 0.069 0.000 2.365 9 A HA 0.643 4.961 4.320 -0.003 0.000 0.318 9 A C -1.636 176.006 177.584 0.097 0.000 1.091 9 A CA -0.744 51.334 52.037 0.067 0.000 0.763 9 A CB 0.919 19.960 19.000 0.069 0.000 1.248 9 A HN 0.591 nan 8.150 nan 0.000 0.442 10 L N 2.945 124.214 121.223 0.077 0.000 2.333 10 L HA 0.697 5.035 4.340 -0.003 0.000 0.280 10 L C -1.114 175.813 176.870 0.095 0.000 1.004 10 L CA -0.273 54.633 54.840 0.110 0.000 0.820 10 L CB 1.813 43.909 42.059 0.061 0.000 1.247 10 L HN 0.410 nan 8.230 nan 0.000 0.416 11 V N 3.644 123.636 119.914 0.131 0.000 2.409 11 V HA 0.495 4.613 4.120 -0.003 0.000 0.291 11 V C 0.323 176.511 176.094 0.156 0.000 1.020 11 V CA -0.454 61.913 62.300 0.112 0.000 0.848 11 V CB 1.635 33.521 31.823 0.105 0.000 0.990 11 V HN 0.883 nan 8.190 nan 0.000 0.430 12 T N 0.809 115.431 114.554 0.113 0.000 2.904 12 T HA 0.533 4.882 4.350 -0.003 0.000 0.290 12 T C 1.048 175.899 174.700 0.252 0.000 1.018 12 T CA 0.328 62.534 62.100 0.177 0.000 1.075 12 T CB 1.343 70.163 68.868 -0.079 0.000 0.986 12 T HN 1.921 nan 8.240 nan 0.000 0.523 13 G N 0.782 109.849 108.800 0.445 0.000 2.273 13 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.280 13 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.280 13 G C 0.800 175.766 174.900 0.110 0.000 1.047 13 G CA 0.051 45.273 45.100 0.203 0.000 0.869 13 G HN 1.517 nan 8.290 nan 0.000 0.502 14 A N -0.594 122.286 122.820 0.099 0.000 2.206 14 A HA 0.297 4.615 4.320 -0.003 0.000 0.211 14 A C 2.469 180.066 177.584 0.023 0.000 1.158 14 A CA 2.207 54.281 52.037 0.061 0.000 0.761 14 A CB -0.489 18.553 19.000 0.071 0.000 0.801 14 A HN 1.465 nan 8.150 nan 0.000 0.473 15 T N -2.670 111.887 114.554 0.004 0.000 2.770 15 T HA 0.266 4.614 4.350 -0.003 0.000 0.263 15 T C 1.099 175.799 174.700 -0.000 0.000 1.039 15 T CA 0.932 63.026 62.100 -0.011 0.000 1.142 15 T CB -0.395 68.456 68.868 -0.028 0.000 0.868 15 T HN 0.452 nan 8.240 nan 0.000 0.435 16 G N -0.980 107.827 108.800 0.010 0.000 2.568 16 G HA2 0.538 4.496 3.960 -0.003 0.000 0.313 16 G HA3 0.538 4.496 3.960 -0.003 0.000 0.313 16 G C 0.711 175.624 174.900 0.021 0.000 1.227 16 G CA -0.252 44.855 45.100 0.013 0.000 0.979 16 G HN 0.746 nan 8.290 nan 0.000 0.486 17 G N -0.394 108.418 108.800 0.020 0.000 2.665 17 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.326 17 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.326 17 G C 1.428 176.344 174.900 0.028 0.000 1.231 17 G CA 0.987 46.102 45.100 0.025 0.000 0.992 17 G HN 1.007 nan 8.290 nan 0.000 0.549 18 L N 1.556 122.799 121.223 0.033 0.000 2.109 18 L HA 0.146 4.484 4.340 -0.003 0.000 0.207 18 L C 3.345 180.237 176.870 0.037 0.000 1.086 18 L CA 1.572 56.432 54.840 0.033 0.000 0.760 18 L CB -1.022 41.058 42.059 0.034 0.000 0.910 18 L HN 0.677 nan 8.230 nan 0.000 0.437 19 G N -0.240 108.586 108.800 0.043 0.000 2.459 19 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.217 19 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.217 19 G C 1.456 176.383 174.900 0.044 0.000 1.183 19 G CA 0.891 46.021 45.100 0.051 0.000 0.776 19 G HN 0.408 nan 8.290 nan 0.000 0.552 20 E N 0.441 120.660 120.200 0.032 0.000 2.058 20 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 20 E C 2.840 179.454 176.600 0.023 0.000 0.997 20 E CA 1.082 57.494 56.400 0.021 0.000 0.801 20 E CB -0.246 29.460 29.700 0.011 0.000 0.746 20 E HN 0.343 nan 8.360 nan 0.000 0.450 21 A N 0.938 123.773 122.820 0.025 0.000 1.902 21 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 21 A C 2.163 179.767 177.584 0.034 0.000 1.181 21 A CA 1.204 53.256 52.037 0.026 0.000 0.623 21 A CB -0.588 18.427 19.000 0.024 0.000 0.818 21 A HN 0.311 nan 8.150 nan 0.000 0.443 22 I N -0.214 120.378 120.570 0.037 0.000 2.163 22 I HA -0.316 3.852 4.170 -0.003 0.000 0.243 22 I C 2.985 179.135 176.117 0.056 0.000 1.085 22 I CA 1.197 62.523 61.300 0.044 0.000 1.347 22 I CB -0.291 37.736 38.000 0.044 0.000 1.044 22 I HN 0.363 nan 8.210 nan 0.000 0.408 23 A N 0.551 123.406 122.820 0.057 0.000 1.933 23 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 23 A C 2.378 180.011 177.584 0.082 0.000 1.175 23 A CA 1.519 53.598 52.037 0.070 0.000 0.628 23 A CB -0.573 18.460 19.000 0.056 0.000 0.814 23 A HN 0.322 nan 8.150 nan 0.000 0.444 24 R N -0.693 119.843 120.500 0.059 0.000 2.081 24 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 24 R C 2.455 178.821 176.300 0.109 0.000 1.131 24 R CA 1.262 57.403 56.100 0.069 0.000 0.960 24 R CB -0.407 29.915 30.300 0.037 0.000 0.856 24 R HN 0.519 nan 8.270 nan 0.000 0.436 25 A N 0.939 123.807 122.820 0.080 0.000 1.929 25 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 25 A C 2.145 179.777 177.584 0.080 0.000 1.176 25 A CA 0.857 52.936 52.037 0.070 0.000 0.628 25 A CB -0.363 18.665 19.000 0.046 0.000 0.816 25 A HN 0.147 nan 8.150 nan 0.000 0.444 26 L N -1.518 119.759 121.223 0.090 0.000 2.017 26 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 26 L C 2.627 179.558 176.870 0.101 0.000 1.073 26 L CA 1.904 56.797 54.840 0.089 0.000 0.745 26 L CB -0.731 41.382 42.059 0.091 0.000 0.894 26 L HN 0.621 nan 8.230 nan 0.000 0.432 27 H N 0.078 119.172 119.070 0.041 0.000 2.319 27 H HA -0.182 4.372 4.556 -0.003 0.000 0.299 27 H C 2.141 177.488 175.328 0.033 0.000 1.092 27 H CA 1.739 57.809 56.048 0.036 0.000 1.302 27 H CB 0.024 29.803 29.762 0.028 0.000 1.373 27 H HN 0.301 nan 8.280 nan 0.000 0.497 28 A N 0.047 122.924 122.820 0.095 0.000 2.024 28 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 28 A C 1.885 179.464 177.584 -0.009 0.000 1.164 28 A CA 1.572 53.633 52.037 0.039 0.000 0.643 28 A CB -0.144 18.902 19.000 0.076 0.000 0.806 28 A HN 0.539 nan 8.150 nan 0.000 0.451 29 Q N -1.638 118.164 119.800 0.002 0.000 2.246 29 Q HA 0.246 4.585 4.340 -0.003 0.000 0.202 29 Q C 1.172 177.166 176.000 -0.010 0.000 0.883 29 Q CA 0.695 56.508 55.803 0.016 0.000 0.952 29 Q CB 0.501 29.271 28.738 0.054 0.000 1.078 29 Q HN 0.905 nan 8.270 nan 0.000 0.493 30 G N 0.595 109.352 108.800 -0.070 0.000 2.254 30 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.225 30 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.225 30 G C 0.500 175.367 174.900 -0.056 0.000 1.003 30 G CA -0.079 44.974 45.100 -0.078 0.000 0.622 30 G HN 0.586 nan 8.290 nan 0.000 0.507 31 A N 0.373 123.183 122.820 -0.017 0.000 2.555 31 A HA 0.511 4.829 4.320 -0.003 0.000 0.233 31 A C 0.621 178.236 177.584 0.051 0.000 1.060 31 A CA 0.633 52.687 52.037 0.028 0.000 0.759 31 A CB 0.061 19.093 19.000 0.054 0.000 0.995 31 A HN 0.894 nan 8.150 nan 0.000 0.506 32 I N 2.222 122.848 120.570 0.094 0.000 2.337 32 I HA 0.203 4.371 4.170 -0.003 0.000 0.291 32 I C -0.542 175.696 176.117 0.202 0.000 1.046 32 I CA -0.170 61.230 61.300 0.166 0.000 1.324 32 I CB 1.145 39.262 38.000 0.196 0.000 1.409 32 I HN 0.256 nan 8.210 nan 0.000 0.494 33 V N 6.171 126.228 119.914 0.238 0.000 2.328 33 V HA 0.393 4.511 4.120 -0.003 0.000 0.278 33 V C 0.737 176.980 176.094 0.249 0.000 1.021 33 V CA -0.639 61.789 62.300 0.214 0.000 0.838 33 V CB 1.295 33.229 31.823 0.185 0.000 0.999 33 V HN 0.875 nan 8.190 nan 0.000 0.447 34 G N 5.514 114.476 108.800 0.271 0.000 2.349 34 G HA2 0.532 4.490 3.960 -0.003 0.000 0.281 34 G HA3 0.532 4.490 3.960 -0.003 0.000 0.281 34 G C -0.491 174.566 174.900 0.262 0.000 1.182 34 G CA -0.417 44.879 45.100 0.326 0.000 0.899 34 G HN 0.651 nan 8.290 nan 0.000 0.455 35 L N 2.960 124.271 121.223 0.147 0.000 2.255 35 L HA 0.287 4.626 4.340 -0.003 0.000 0.289 35 L C 0.305 177.282 176.870 0.178 0.000 1.046 35 L CA -0.993 53.920 54.840 0.123 0.000 0.816 35 L CB 0.942 43.017 42.059 0.026 0.000 1.197 35 L HN 0.693 nan 8.230 nan 0.000 0.427 36 H N 2.667 121.831 119.070 0.156 0.000 2.487 36 H HA 0.771 5.325 4.556 -0.003 0.000 0.333 36 H C -0.095 175.284 175.328 0.085 0.000 1.114 36 H CA 0.130 56.266 56.048 0.148 0.000 1.310 36 H CB 1.619 31.459 29.762 0.131 0.000 1.462 36 H HN 0.654 nan 8.280 nan 0.000 0.516 37 G N 1.111 109.356 108.800 -0.924 0.000 2.550 37 G HA2 0.219 4.177 3.960 -0.003 0.000 0.293 37 G HA3 0.219 4.177 3.960 -0.003 0.000 0.293 37 G C 0.138 174.712 174.900 -0.545 0.000 1.402 37 G CA -0.202 44.504 45.100 -0.656 0.000 0.784 37 G HN 0.693 nan 8.290 nan 0.000 0.482 38 T N -2.517 111.894 114.554 -0.238 0.000 3.057 38 T HA 0.306 4.655 4.350 -0.003 0.000 0.254 38 T C 0.760 175.423 174.700 -0.061 0.000 1.094 38 T CA 0.531 62.572 62.100 -0.099 0.000 1.088 38 T CB -0.104 68.751 68.868 -0.023 0.000 0.934 38 T HN 0.838 nan 8.240 nan 0.000 0.497 39 R N -0.044 120.414 120.500 -0.069 0.000 2.626 39 R HA 0.765 5.103 4.340 -0.003 0.000 0.274 39 R C -1.592 174.681 176.300 -0.043 0.000 1.031 39 R CA -0.950 55.126 56.100 -0.041 0.000 0.898 39 R CB 1.134 31.417 30.300 -0.028 0.000 1.222 39 R HN -0.088 nan 8.270 nan 0.000 0.455 44 K N 1.021 121.388 120.400 -0.054 0.000 2.209 44 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 44 K C 1.620 178.186 176.600 -0.057 0.000 1.048 44 K CA 1.596 57.849 56.287 -0.058 0.000 0.940 44 K CB -0.079 32.392 32.500 -0.049 0.000 0.729 44 K HN 0.550 nan 8.250 nan 0.000 0.451 45 E N 0.814 120.985 120.200 -0.048 0.000 2.031 45 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 45 E C 2.146 178.713 176.600 -0.054 0.000 0.994 45 E CA 0.652 57.025 56.400 -0.046 0.000 0.800 45 E CB -0.152 29.527 29.700 -0.036 0.000 0.752 45 E HN 0.161 nan 8.360 nan 0.000 0.447 46 L N 0.726 121.915 121.223 -0.056 0.000 2.012 46 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 46 L C 2.548 179.363 176.870 -0.091 0.000 1.073 46 L CA 1.222 56.022 54.840 -0.066 0.000 0.748 46 L CB -0.422 41.604 42.059 -0.055 0.000 0.891 46 L HN 0.131 nan 8.230 nan 0.000 0.431 47 A N -0.161 122.605 122.820 -0.089 0.000 1.903 47 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 47 A C 2.374 179.894 177.584 -0.106 0.000 1.191 47 A CA 2.177 54.150 52.037 -0.106 0.000 0.638 47 A CB -0.868 18.069 19.000 -0.107 0.000 0.823 47 A HN 0.558 nan 8.150 nan 0.000 0.451 48 A N -1.015 121.753 122.820 -0.085 0.000 2.014 48 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 48 A C 1.999 179.540 177.584 -0.073 0.000 1.163 48 A CA 1.606 53.599 52.037 -0.073 0.000 0.652 48 A CB -0.408 18.557 19.000 -0.057 0.000 0.808 48 A HN 0.702 nan 8.150 nan 0.000 0.449 49 E N -0.135 120.016 120.200 -0.082 0.000 2.107 49 E HA -0.083 4.265 4.350 -0.003 0.000 0.191 49 E C 1.688 178.220 176.600 -0.114 0.000 0.982 49 E CA 0.901 57.252 56.400 -0.080 0.000 0.809 49 E CB -0.105 29.552 29.700 -0.072 0.000 0.756 49 E HN 0.641 nan 8.360 nan 0.000 0.459 50 L N -0.683 120.427 121.223 -0.188 0.000 2.375 50 L HA 0.214 4.553 4.340 -0.003 0.000 0.215 50 L C 1.765 178.515 176.870 -0.200 0.000 1.108 50 L CA 0.352 54.981 54.840 -0.350 0.000 0.830 50 L CB -0.268 41.377 42.059 -0.690 0.000 0.959 50 L HN 0.395 nan 8.230 nan 0.000 0.457 51 G N 1.417 110.145 108.800 -0.120 0.000 2.687 51 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.303 51 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.303 51 G C 0.207 175.090 174.900 -0.028 0.000 1.209 51 G CA 0.414 45.481 45.100 -0.056 0.000 0.968 51 G HN 0.553 nan 8.290 nan 0.000 0.549 52 E N 1.707 121.927 120.200 0.034 0.000 2.422 52 E HA 0.524 4.873 4.350 -0.003 0.000 0.260 52 E C 0.614 177.279 176.600 0.108 0.000 1.108 52 E CA 0.168 56.592 56.400 0.041 0.000 0.943 52 E CB 0.124 29.854 29.700 0.049 0.000 0.961 52 E HN 0.830 nan 8.360 nan 0.000 0.443 53 R N -0.553 119.967 120.500 0.033 0.000 3.531 53 R HA -0.190 4.148 4.340 -0.003 0.000 0.280 53 R C -0.991 175.372 176.300 0.106 0.000 1.130 53 R CA 0.473 56.619 56.100 0.078 0.000 0.757 53 R CB -2.111 28.244 30.300 0.092 0.000 1.218 53 R HN 0.502 nan 8.270 nan 0.000 0.454 54 I N 0.052 120.581 120.570 -0.068 0.000 2.545 54 I HA 0.485 4.653 4.170 -0.003 0.000 0.292 54 I C -0.083 175.815 176.117 -0.364 0.000 1.040 54 I CA -0.429 60.822 61.300 -0.081 0.000 1.068 54 I CB 1.454 39.401 38.000 -0.089 0.000 1.251 54 I HN -0.086 nan 8.210 nan 0.000 0.424 55 F N 4.453 124.316 119.950 -0.146 0.000 2.556 55 F HA 0.737 5.263 4.527 -0.003 0.000 0.327 55 F C -0.347 175.152 175.800 -0.501 0.000 1.059 55 F CA -1.002 56.774 58.000 -0.373 0.000 0.953 55 F CB 1.856 40.552 39.000 -0.506 0.000 1.227 55 F HN -0.086 nan 8.300 nan 0.000 0.478 56 V N 2.377 121.998 119.914 -0.488 0.000 2.483 56 V HA 0.399 4.517 4.120 -0.003 0.000 0.297 56 V C -1.297 174.511 176.094 -0.475 0.000 1.027 56 V CA -0.712 61.371 62.300 -0.362 0.000 0.855 56 V CB 1.467 33.178 31.823 -0.188 0.000 0.995 56 V HN 0.491 nan 8.190 nan 0.000 0.424 57 F N 6.481 126.486 119.950 0.091 0.000 2.691 57 F HA 0.447 4.972 4.527 -0.002 0.000 0.371 57 F C -2.269 173.573 175.800 0.069 0.000 1.159 57 F CA -2.792 55.265 58.000 0.095 0.000 1.174 57 F CB 1.537 40.610 39.000 0.123 0.000 1.419 57 F HN 0.295 nan 8.300 nan 0.000 0.514 58 P HA 0.501 nan 4.420 nan 0.000 0.271 58 P C -0.739 176.650 177.300 0.148 0.000 1.218 58 P CA 0.013 63.150 63.100 0.061 0.000 0.780 58 P CB 1.982 33.702 31.700 0.034 0.000 0.901 59 A N 2.119 125.028 122.820 0.149 0.000 2.599 59 A HA 0.344 4.663 4.320 -0.003 0.000 0.294 59 A C -1.108 176.605 177.584 0.216 0.000 1.055 59 A CA -0.782 51.377 52.037 0.204 0.000 0.683 59 A CB 0.915 20.059 19.000 0.240 0.000 1.278 59 A HN 0.638 nan 8.150 nan 0.000 0.412 60 N N 2.316 121.093 118.700 0.127 0.000 2.420 60 N HA 0.274 5.012 4.740 -0.003 0.000 0.249 60 N C 0.306 175.867 175.510 0.086 0.000 1.033 60 N CA -0.490 52.621 53.050 0.103 0.000 0.944 60 N CB 0.617 39.140 38.487 0.060 0.000 1.113 60 N HN 0.633 nan 8.380 nan 0.000 0.502 61 L N 2.396 123.676 121.223 0.096 0.000 2.456 61 L HA -0.079 4.259 4.340 -0.003 0.000 0.224 61 L C 1.742 178.620 176.870 0.014 0.000 1.148 61 L CA 0.592 55.450 54.840 0.030 0.000 0.825 61 L CB -0.120 41.946 42.059 0.011 0.000 0.937 61 L HN 0.526 nan 8.230 nan 0.000 0.450 62 S N -1.521 114.195 115.700 0.026 0.000 2.603 62 S HA -0.039 4.429 4.470 -0.003 0.000 0.220 62 S C 0.571 175.180 174.600 0.016 0.000 0.967 62 S CA 0.224 58.435 58.200 0.017 0.000 0.920 62 S CB -0.194 63.019 63.200 0.021 0.000 0.773 62 S HN 0.305 nan 8.310 nan 0.000 0.529 63 D N 1.386 121.797 120.400 0.017 0.000 2.464 63 D HA 0.186 4.824 4.640 -0.003 0.000 0.243 63 D C 0.985 177.291 176.300 0.009 0.000 1.104 63 D CA -0.553 53.457 54.000 0.016 0.000 0.883 63 D CB 0.613 41.426 40.800 0.022 0.000 1.050 63 D HN 0.063 nan 8.370 nan 0.000 0.524 64 R N 3.054 123.560 120.500 0.010 0.000 2.133 64 R HA -0.186 4.152 4.340 -0.003 0.000 0.247 64 R C 0.896 177.194 176.300 -0.003 0.000 1.151 64 R CA 1.409 57.514 56.100 0.008 0.000 0.971 64 R CB 0.198 30.514 30.300 0.026 0.000 0.866 64 R HN 0.318 nan 8.270 nan 0.000 0.447 65 E N 0.557 120.758 120.200 0.002 0.000 2.051 65 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 65 E C 2.007 178.602 176.600 -0.008 0.000 0.991 65 E CA 1.438 57.836 56.400 -0.003 0.000 0.799 65 E CB -0.425 29.277 29.700 0.003 0.000 0.748 65 E HN 0.536 nan 8.360 nan 0.000 0.449 66 A N 1.425 124.246 122.820 0.001 0.000 1.972 66 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 66 A C 2.505 180.083 177.584 -0.010 0.000 1.169 66 A CA 1.768 53.809 52.037 0.008 0.000 0.635 66 A CB -0.773 18.245 19.000 0.029 0.000 0.810 66 A HN 0.216 nan 8.150 nan 0.000 0.446 67 V N -0.913 118.985 119.914 -0.027 0.000 2.515 67 V HA -0.203 3.915 4.120 -0.003 0.000 0.250 67 V C 1.987 178.029 176.094 -0.086 0.000 1.058 67 V CA 2.479 64.739 62.300 -0.065 0.000 1.064 67 V CB -0.657 31.118 31.823 -0.080 0.000 0.675 67 V HN 0.543 nan 8.190 nan 0.000 0.461 68 K N 0.917 121.275 120.400 -0.070 0.000 2.002 68 K HA 0.000 4.318 4.320 -0.003 0.000 0.209 68 K C 2.525 179.075 176.600 -0.083 0.000 1.048 68 K CA 1.656 57.895 56.287 -0.081 0.000 0.930 68 K CB -0.683 31.781 32.500 -0.060 0.000 0.714 68 K HN 0.587 nan 8.250 nan 0.000 0.438 69 A N 2.076 124.859 122.820 -0.061 0.000 1.892 69 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 69 A C 2.119 179.645 177.584 -0.098 0.000 1.188 69 A CA 1.360 53.361 52.037 -0.060 0.000 0.631 69 A CB -0.881 18.103 19.000 -0.027 0.000 0.822 69 A HN 0.317 nan 8.150 nan 0.000 0.447 70 L N -0.728 120.440 121.223 -0.092 0.000 2.010 70 L HA -0.264 4.074 4.340 -0.003 0.000 0.219 70 L C 2.497 179.213 176.870 -0.257 0.000 1.077 70 L CA 2.371 57.125 54.840 -0.145 0.000 0.773 70 L CB -0.988 41.014 42.059 -0.095 0.000 0.892 70 L HN 0.487 nan 8.230 nan 0.000 0.436 71 G N -1.630 107.051 108.800 -0.199 0.000 2.394 71 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.215 71 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.215 71 G C 1.364 176.142 174.900 -0.202 0.000 1.165 71 G CA 0.518 45.496 45.100 -0.204 0.000 0.784 71 G HN 0.472 nan 8.290 nan 0.000 0.535 72 Q N -0.192 119.512 119.800 -0.160 0.000 2.124 72 Q HA -0.011 4.328 4.340 -0.003 0.000 0.202 72 Q C 2.475 178.376 176.000 -0.164 0.000 0.977 72 Q CA 1.256 56.980 55.803 -0.132 0.000 0.850 72 Q CB -0.078 28.606 28.738 -0.090 0.000 0.901 72 Q HN 0.407 nan 8.270 nan 0.000 0.429 73 K N -0.062 120.205 120.400 -0.220 0.000 2.062 73 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 73 K C 2.019 178.365 176.600 -0.423 0.000 1.051 73 K CA 0.992 57.132 56.287 -0.246 0.000 0.941 73 K CB -0.065 32.310 32.500 -0.208 0.000 0.719 73 K HN 0.173 nan 8.250 nan 0.000 0.440 74 A N 1.261 123.643 122.820 -0.731 0.000 1.898 74 A HA -0.199 4.119 4.320 -0.003 0.000 0.216 74 A C 1.947 179.323 177.584 -0.346 0.000 1.181 74 A CA 1.881 53.434 52.037 -0.806 0.000 0.620 74 A CB -0.556 17.964 19.000 -0.800 0.000 0.819 74 A HN 0.433 nan 8.150 nan 0.000 0.442 75 E N 0.405 120.452 120.200 -0.255 0.000 2.049 75 E HA -0.257 4.091 4.350 -0.003 0.000 0.198 75 E C 1.902 178.424 176.600 -0.130 0.000 1.007 75 E CA 2.061 58.367 56.400 -0.157 0.000 0.809 75 E CB -0.325 29.302 29.700 -0.121 0.000 0.749 75 E HN 0.540 nan 8.360 nan 0.000 0.450 76 E N 0.666 120.793 120.200 -0.122 0.000 2.023 76 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 76 E C 1.900 178.463 176.600 -0.063 0.000 1.003 76 E CA 2.131 58.487 56.400 -0.074 0.000 0.809 76 E CB -0.281 29.386 29.700 -0.054 0.000 0.755 76 E HN 0.494 nan 8.360 nan 0.000 0.449 77 E N -1.021 119.134 120.200 -0.076 0.000 2.299 77 E HA 0.011 4.359 4.350 -0.003 0.000 0.193 77 E C 1.820 178.273 176.600 -0.245 0.000 0.998 77 E CA 0.638 57.010 56.400 -0.045 0.000 0.851 77 E CB 0.018 29.785 29.700 0.112 0.000 0.795 77 E HN 0.366 nan 8.360 nan 0.000 0.492 78 M N -0.861 118.525 119.600 -0.356 0.000 2.502 78 M HA 0.170 4.649 4.480 -0.003 0.000 0.243 78 M C 0.998 177.218 176.300 -0.134 0.000 1.130 78 M CA 0.495 55.550 55.300 -0.409 0.000 1.055 78 M CB 0.808 33.176 32.600 -0.386 0.000 1.457 78 M HN 0.186 nan 8.290 nan 0.000 0.488 79 G N 1.529 110.275 108.800 -0.090 0.000 2.182 79 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.248 79 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.248 79 G C 0.361 175.234 174.900 -0.045 0.000 1.042 79 G CA 0.052 45.127 45.100 -0.040 0.000 0.775 79 G HN 0.950 nan 8.290 nan 0.000 0.501 80 G N -2.411 106.349 108.800 -0.068 0.000 3.367 80 G HA2 0.296 4.254 3.960 -0.003 0.000 0.686 80 G HA3 0.296 4.254 3.960 -0.003 0.000 0.686 80 G C -0.359 174.506 174.900 -0.059 0.000 1.146 80 G CA -0.176 44.887 45.100 -0.060 0.000 0.913 80 G HN 1.510 nan 8.290 nan 0.000 0.554 81 V N 3.573 123.448 119.914 -0.066 0.000 2.455 81 V HA 0.271 4.389 4.120 -0.003 0.000 0.273 81 V C 0.872 176.945 176.094 -0.036 0.000 1.045 81 V CA 0.229 62.499 62.300 -0.050 0.000 0.976 81 V CB 1.419 33.204 31.823 -0.063 0.000 0.993 81 V HN 0.787 nan 8.190 nan 0.000 0.475 82 D N 3.729 124.117 120.400 -0.020 0.000 2.277 82 D HA 0.130 4.768 4.640 -0.003 0.000 0.209 82 D C 0.266 176.558 176.300 -0.014 0.000 0.970 82 D CA 0.990 54.980 54.000 -0.018 0.000 0.874 82 D CB 0.786 41.580 40.800 -0.010 0.000 0.982 82 D HN 0.408 nan 8.370 nan 0.000 0.504 83 I N 1.557 122.125 120.570 -0.003 0.000 2.410 83 I HA 0.165 4.333 4.170 -0.003 0.000 0.286 83 I C -0.853 175.267 176.117 0.005 0.000 1.009 83 I CA -0.762 60.539 61.300 0.002 0.000 1.111 83 I CB 2.271 40.279 38.000 0.015 0.000 1.262 83 I HN -0.212 nan 8.210 nan 0.000 0.443 84 L N 8.466 129.687 121.223 -0.003 0.000 2.287 84 L HA 0.649 4.987 4.340 -0.003 0.000 0.287 84 L C -0.844 176.030 176.870 0.008 0.000 1.022 84 L CA -0.329 54.509 54.840 -0.002 0.000 0.814 84 L CB 1.471 43.521 42.059 -0.015 0.000 1.217 84 L HN 0.338 nan 8.230 nan 0.000 0.420 85 V N 5.560 125.485 119.914 0.017 0.000 2.313 85 V HA 0.394 4.512 4.120 -0.003 0.000 0.278 85 V C -0.102 176.003 176.094 0.017 0.000 1.017 85 V CA -0.732 61.581 62.300 0.022 0.000 0.823 85 V CB 0.931 32.775 31.823 0.035 0.000 1.010 85 V HN 0.708 nan 8.190 nan 0.000 0.443 86 N N 4.119 122.827 118.700 0.013 0.000 2.448 86 N HA 0.078 4.816 4.740 -0.003 0.000 0.250 86 N C 0.714 176.230 175.510 0.010 0.000 1.136 86 N CA 0.137 53.188 53.050 0.003 0.000 0.953 86 N CB 0.979 39.471 38.487 0.009 0.000 1.251 86 N HN 0.750 nan 8.380 nan 0.000 0.502 87 N N 1.859 120.571 118.700 0.020 0.000 2.571 87 N HA 0.054 4.792 4.740 -0.003 0.000 0.195 87 N C 0.245 175.782 175.510 0.044 0.000 1.040 87 N CA -0.057 53.014 53.050 0.035 0.000 0.890 87 N CB 0.137 38.655 38.487 0.051 0.000 1.233 87 N HN 0.404 nan 8.380 nan 0.000 0.435 88 A N -0.459 122.394 122.820 0.054 0.000 2.555 88 A HA 0.505 4.823 4.320 -0.003 0.000 0.233 88 A C 0.559 178.174 177.584 0.052 0.000 1.060 88 A CA 0.738 52.818 52.037 0.071 0.000 0.759 88 A CB -0.583 18.479 19.000 0.103 0.000 0.995 88 A HN 0.554 nan 8.150 nan 0.000 0.506 89 G N 0.025 108.867 108.800 0.071 0.000 2.556 89 G HA2 0.551 4.509 3.960 -0.003 0.000 0.294 89 G HA3 0.551 4.509 3.960 -0.003 0.000 0.294 89 G C -0.778 174.185 174.900 0.105 0.000 1.516 89 G CA -0.123 45.028 45.100 0.085 0.000 0.824 89 G HN 1.570 nan 8.290 nan 0.000 0.535 90 I N -1.675 118.963 120.570 0.113 0.000 3.294 90 I HA 0.988 5.156 4.170 -0.003 0.000 0.311 90 I C -0.116 176.047 176.117 0.077 0.000 1.111 90 I CA -1.124 60.219 61.300 0.072 0.000 0.976 90 I CB 2.518 40.542 38.000 0.040 0.000 1.260 90 I HN 0.712 nan 8.210 nan 0.000 0.474 91 T N -0.110 114.427 114.554 -0.029 0.000 2.900 91 T HA 0.603 4.951 4.350 -0.003 0.000 0.295 91 T C -0.446 174.236 174.700 -0.030 0.000 1.044 91 T CA -0.935 61.110 62.100 -0.092 0.000 0.995 91 T CB 1.964 70.665 68.868 -0.280 0.000 1.072 91 T HN 0.682 nan 8.240 nan 0.000 0.473 92 R N 2.396 122.896 120.500 0.000 0.000 2.585 92 R HA 0.316 4.654 4.340 -0.003 0.000 0.278 92 R C -1.190 175.130 176.300 0.034 0.000 1.663 92 R CA -0.608 55.503 56.100 0.018 0.000 1.592 92 R CB 0.434 30.756 30.300 0.037 0.000 1.200 92 R HN 0.700 nan 8.270 nan 0.000 0.611 93 D N 0.648 121.054 120.400 0.009 0.000 2.368 93 D HA 0.518 5.156 4.640 -0.003 0.000 0.240 93 D C 0.936 177.264 176.300 0.047 0.000 1.169 93 D CA 0.939 54.955 54.000 0.026 0.000 0.906 93 D CB 1.079 41.877 40.800 -0.004 0.000 1.187 93 D HN 0.588 nan 8.370 nan 0.000 0.435 94 G N -0.516 108.324 108.800 0.067 0.000 2.345 94 G HA2 0.150 4.108 3.960 -0.003 0.000 0.310 94 G HA3 0.150 4.108 3.960 -0.003 0.000 0.310 94 G C -1.151 173.807 174.900 0.096 0.000 1.476 94 G CA -1.081 44.058 45.100 0.065 0.000 0.978 94 G HN 0.391 nan 8.290 nan 0.000 0.656 95 L N 0.840 122.113 121.223 0.084 0.000 2.483 95 L HA 0.218 4.557 4.340 -0.003 0.000 0.276 95 L C 1.872 178.830 176.870 0.146 0.000 1.213 95 L CA -0.406 54.503 54.840 0.114 0.000 0.843 95 L CB 0.383 42.490 42.059 0.081 0.000 1.107 95 L HN 0.656 nan 8.230 nan 0.000 0.487 96 F N 2.568 122.552 119.950 0.057 0.000 2.095 96 F HA -0.210 4.314 4.527 -0.006 0.000 0.298 96 F C 2.089 177.910 175.800 0.035 0.000 1.104 96 F CA 2.003 60.038 58.000 0.059 0.000 1.232 96 F CB -0.204 38.829 39.000 0.054 0.000 0.987 96 F HN 0.327 nan 8.300 nan 0.000 0.475 97 V N 1.148 121.031 119.914 -0.052 0.000 2.317 97 V HA -0.337 3.781 4.120 -0.003 0.000 0.251 97 V C 2.223 178.204 176.094 -0.187 0.000 1.065 97 V CA 2.569 64.778 62.300 -0.151 0.000 1.049 97 V CB -0.558 31.259 31.823 -0.009 0.000 0.651 97 V HN 0.432 nan 8.190 nan 0.000 0.450 98 R N -0.411 120.028 120.500 -0.101 0.000 2.310 98 R HA 0.335 4.673 4.340 -0.003 0.000 0.202 98 R C 1.105 177.358 176.300 -0.079 0.000 0.933 98 R CA 0.126 56.182 56.100 -0.073 0.000 1.054 98 R CB -0.235 30.051 30.300 -0.024 0.000 0.985 98 R HN 0.620 nan 8.270 nan 0.000 0.489 99 M N 1.528 121.052 119.600 -0.126 0.000 2.251 99 M HA 0.073 4.551 4.480 -0.003 0.000 0.346 99 M C -0.462 175.804 176.300 -0.057 0.000 1.499 99 M CA 0.348 55.615 55.300 -0.056 0.000 1.128 99 M CB 0.697 33.292 32.600 -0.007 0.000 1.809 99 M HN -0.009 nan 8.290 nan 0.000 0.464 100 S N 3.711 119.412 115.700 0.003 0.000 2.563 100 S HA -0.045 4.423 4.470 -0.003 0.000 0.284 100 S C 0.811 175.447 174.600 0.061 0.000 1.331 100 S CA -0.498 57.712 58.200 0.017 0.000 1.047 100 S CB 0.462 63.683 63.200 0.034 0.000 0.859 100 S HN 0.730 nan 8.310 nan 0.000 0.514 101 D N 1.739 122.164 120.400 0.041 0.000 2.182 101 D HA -0.142 4.496 4.640 -0.003 0.000 0.201 101 D C 1.734 178.116 176.300 0.137 0.000 0.986 101 D CA 1.032 55.083 54.000 0.085 0.000 0.847 101 D CB -0.032 40.792 40.800 0.039 0.000 0.942 101 D HN 0.757 nan 8.370 nan 0.000 0.467 102 E N 0.678 120.934 120.200 0.092 0.000 2.046 102 E HA -0.161 4.187 4.350 -0.003 0.000 0.190 102 E C 1.206 177.865 176.600 0.098 0.000 0.982 102 E CA 0.910 57.359 56.400 0.082 0.000 0.800 102 E CB 0.230 29.960 29.700 0.051 0.000 0.756 102 E HN 0.006 nan 8.360 nan 0.000 0.449 103 D N 0.230 120.694 120.400 0.107 0.000 2.178 103 D HA -0.177 4.461 4.640 -0.003 0.000 0.201 103 D C 1.373 177.764 176.300 0.150 0.000 0.980 103 D CA 0.674 54.739 54.000 0.109 0.000 0.842 103 D CB -0.442 40.420 40.800 0.104 0.000 0.948 103 D HN 0.407 nan 8.370 nan 0.000 0.472 104 W N 1.866 123.188 121.300 0.037 0.000 2.381 104 W HA -0.171 4.485 4.660 -0.006 0.000 0.321 104 W C 1.333 177.875 176.519 0.037 0.000 1.196 104 W CA 1.269 58.644 57.345 0.049 0.000 1.304 104 W CB -0.377 29.112 29.460 0.049 0.000 1.166 104 W HN -0.107 nan 8.180 nan 0.000 0.473 105 D N 0.629 121.176 120.400 0.245 0.000 2.154 105 D HA -0.240 4.398 4.640 -0.003 0.000 0.190 105 D C 2.291 178.585 176.300 -0.010 0.000 1.003 105 D CA 2.808 56.876 54.000 0.114 0.000 0.849 105 D CB -0.962 39.917 40.800 0.132 0.000 0.942 105 D HN 0.161 nan 8.370 nan 0.000 0.446 106 A N 0.216 123.039 122.820 0.005 0.000 1.858 106 A HA -0.159 4.160 4.320 -0.003 0.000 0.216 106 A C 2.550 180.105 177.584 -0.048 0.000 1.190 106 A CA 1.633 53.664 52.037 -0.009 0.000 0.617 106 A CB -0.941 18.067 19.000 0.014 0.000 0.827 106 A HN 0.157 nan 8.150 nan 0.000 0.443 107 V N 0.288 120.156 119.914 -0.077 0.000 2.332 107 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 107 V C 2.548 178.542 176.094 -0.167 0.000 1.055 107 V CA 1.782 64.024 62.300 -0.096 0.000 1.038 107 V CB -0.625 31.137 31.823 -0.101 0.000 0.651 107 V HN 0.503 nan 8.190 nan 0.000 0.450 108 L N -0.447 120.610 121.223 -0.276 0.000 2.093 108 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 108 L C 2.569 179.350 176.870 -0.148 0.000 1.085 108 L CA 2.187 56.867 54.840 -0.268 0.000 0.755 108 L CB -1.798 40.050 42.059 -0.350 0.000 0.904 108 L HN 0.398 nan 8.230 nan 0.000 0.435 109 T N -0.140 114.354 114.554 -0.100 0.000 2.746 109 T HA -0.126 4.223 4.350 -0.003 0.000 0.267 109 T C 2.106 176.776 174.700 -0.050 0.000 1.039 109 T CA 1.301 63.368 62.100 -0.055 0.000 1.142 109 T CB -0.064 68.789 68.868 -0.025 0.000 0.866 109 T HN 0.079 nan 8.240 nan 0.000 0.444 110 V N 2.020 121.906 119.914 -0.047 0.000 2.273 110 V HA -0.085 4.033 4.120 -0.003 0.000 0.242 110 V C 2.075 178.136 176.094 -0.055 0.000 1.035 110 V CA 1.520 63.799 62.300 -0.035 0.000 1.013 110 V CB -0.645 31.174 31.823 -0.006 0.000 0.652 110 V HN 0.518 nan 8.190 nan 0.000 0.452 111 N N -0.434 118.225 118.700 -0.069 0.000 2.396 111 N HA -0.081 4.657 4.740 -0.003 0.000 0.180 111 N C 1.380 176.815 175.510 -0.125 0.000 1.028 111 N CA 0.775 53.773 53.050 -0.087 0.000 0.893 111 N CB 0.190 38.615 38.487 -0.103 0.000 0.967 111 N HN 0.257 nan 8.380 nan 0.000 0.440 112 L N -0.556 120.583 121.223 -0.141 0.000 2.675 112 L HA 0.067 4.405 4.340 -0.003 0.000 0.178 112 L C 2.443 179.213 176.870 -0.166 0.000 1.135 112 L CA 1.149 55.882 54.840 -0.179 0.000 0.855 112 L CB -0.859 41.093 42.059 -0.179 0.000 1.235 112 L HN -0.045 nan 8.230 nan 0.000 0.499 113 T N -1.895 112.594 114.554 -0.108 0.000 2.904 113 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 113 T C 2.123 176.841 174.700 0.031 0.000 1.059 113 T CA 1.826 63.908 62.100 -0.030 0.000 1.137 113 T CB -0.331 68.512 68.868 -0.041 0.000 0.879 113 T HN 0.419 nan 8.240 nan 0.000 0.467 114 S N 0.514 116.196 115.700 -0.030 0.000 2.402 114 S HA -0.049 4.419 4.470 -0.003 0.000 0.229 114 S C 2.041 176.587 174.600 -0.090 0.000 1.021 114 S CA 1.234 59.406 58.200 -0.047 0.000 0.974 114 S CB -0.862 62.305 63.200 -0.056 0.000 0.800 114 S HN 0.389 nan 8.310 nan 0.000 0.484 115 V N 1.396 121.242 119.914 -0.114 0.000 2.358 115 V HA -0.049 4.069 4.120 -0.003 0.000 0.246 115 V C 2.108 178.071 176.094 -0.218 0.000 1.047 115 V CA 1.858 64.067 62.300 -0.152 0.000 1.035 115 V CB -1.188 30.534 31.823 -0.169 0.000 0.658 115 V HN 0.601 nan 8.190 nan 0.000 0.452 116 F N 2.146 121.838 119.950 -0.431 0.000 2.043 116 F HA -0.262 4.268 4.527 0.004 0.000 0.297 116 F C 2.361 178.071 175.800 -0.150 0.000 1.121 116 F CA 2.333 60.095 58.000 -0.398 0.000 1.199 116 F CB -0.677 38.117 39.000 -0.343 0.000 0.968 116 F HN 0.151 nan 8.300 nan 0.000 0.478 117 N N 0.965 119.414 118.700 -0.419 0.000 2.084 117 N HA -0.199 4.539 4.740 -0.003 0.000 0.190 117 N C 2.236 177.550 175.510 -0.327 0.000 1.030 117 N CA 1.621 54.394 53.050 -0.462 0.000 0.849 117 N CB -0.754 37.645 38.487 -0.148 0.000 1.012 117 N HN 0.407 nan 8.380 nan 0.000 0.423 118 L N 1.136 122.230 121.223 -0.215 0.000 2.046 118 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 118 L C 1.925 178.705 176.870 -0.151 0.000 1.077 118 L CA 1.280 56.019 54.840 -0.169 0.000 0.747 118 L CB -0.603 41.368 42.059 -0.147 0.000 0.896 118 L HN 0.189 nan 8.230 nan 0.000 0.432 119 T N -0.985 113.494 114.554 -0.126 0.000 2.746 119 T HA -0.220 4.128 4.350 -0.003 0.000 0.267 119 T C 1.977 176.623 174.700 -0.089 0.000 1.039 119 T CA 0.938 63.011 62.100 -0.045 0.000 1.142 119 T CB -0.248 68.693 68.868 0.122 0.000 0.866 119 T HN 0.257 nan 8.240 nan 0.000 0.444 120 R N 0.703 121.073 120.500 -0.217 0.000 2.127 120 R HA -0.114 4.224 4.340 -0.003 0.000 0.238 120 R C 2.272 178.480 176.300 -0.154 0.000 1.134 120 R CA 1.277 57.236 56.100 -0.235 0.000 0.975 120 R CB -0.162 29.846 30.300 -0.488 0.000 0.865 120 R HN 0.317 nan 8.270 nan 0.000 0.447 121 E N 0.115 120.220 120.200 -0.159 0.000 2.150 121 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 121 E C 1.635 178.187 176.600 -0.079 0.000 0.985 121 E CA 0.994 57.324 56.400 -0.117 0.000 0.814 121 E CB 0.100 29.721 29.700 -0.132 0.000 0.752 121 E HN 0.317 nan 8.360 nan 0.000 0.466 122 L N -1.009 120.171 121.223 -0.072 0.000 2.609 122 L HA 0.113 4.451 4.340 -0.003 0.000 0.230 122 L C 1.829 178.680 176.870 -0.031 0.000 1.087 122 L CA 0.403 55.210 54.840 -0.055 0.000 0.874 122 L CB 0.057 42.077 42.059 -0.065 0.000 1.114 122 L HN 0.072 nan 8.230 nan 0.000 0.488 123 T N -1.501 113.043 114.554 -0.016 0.000 2.668 123 T HA -0.227 4.121 4.350 -0.003 0.000 0.262 123 T C 1.778 176.487 174.700 0.014 0.000 1.045 123 T CA 1.687 63.785 62.100 -0.003 0.000 1.152 123 T CB -0.266 68.607 68.868 0.007 0.000 0.864 123 T HN 0.314 nan 8.240 nan 0.000 0.419 124 H N 2.338 121.382 119.070 -0.044 0.000 2.289 124 H HA -0.072 4.483 4.556 -0.002 0.000 0.296 124 H C -0.814 174.491 175.328 -0.037 0.000 1.091 124 H CA 1.931 57.956 56.048 -0.037 0.000 1.274 124 H CB -1.133 28.608 29.762 -0.035 0.000 1.364 124 H HN 0.266 nan 8.280 nan 0.000 0.490 125 P HA -0.184 nan 4.420 nan 0.000 0.216 125 P C 1.554 178.793 177.300 -0.102 0.000 1.150 125 P CA 1.859 64.915 63.100 -0.074 0.000 0.843 125 P CB -0.110 31.569 31.700 -0.035 0.000 0.787 126 M N -2.445 117.106 119.600 -0.081 0.000 2.200 126 M HA -0.095 4.383 4.480 -0.003 0.000 0.265 126 M C 2.174 178.416 176.300 -0.096 0.000 1.066 126 M CA 1.713 56.968 55.300 -0.075 0.000 1.127 126 M CB -0.610 31.956 32.600 -0.056 0.000 1.379 126 M HN -0.065 nan 8.290 nan 0.000 0.420 127 M N -0.570 118.954 119.600 -0.126 0.000 2.067 127 M HA -0.215 4.263 4.480 -0.003 0.000 0.260 127 M C 2.189 178.381 176.300 -0.180 0.000 1.069 127 M CA 1.818 57.031 55.300 -0.145 0.000 1.117 127 M CB -0.677 31.829 32.600 -0.157 0.000 1.334 127 M HN 0.183 nan 8.290 nan 0.000 0.407 128 R N -0.010 120.322 120.500 -0.281 0.000 2.127 128 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 128 R C 2.072 178.298 176.300 -0.125 0.000 1.134 128 R CA 1.219 57.182 56.100 -0.229 0.000 0.975 128 R CB -0.261 29.874 30.300 -0.276 0.000 0.865 128 R HN 0.409 nan 8.270 nan 0.000 0.447 129 R N 0.089 120.526 120.500 -0.104 0.000 2.299 129 R HA 0.120 4.458 4.340 -0.003 0.000 0.197 129 R C 0.200 176.466 176.300 -0.057 0.000 0.971 129 R CA -0.008 56.051 56.100 -0.068 0.000 1.030 129 R CB 0.232 30.497 30.300 -0.057 0.000 0.932 129 R HN 0.088 nan 8.270 nan 0.000 0.477 130 R N 0.422 120.883 120.500 -0.064 0.000 3.651 130 R HA -0.182 4.157 4.340 -0.003 0.000 0.292 130 R C -0.896 175.380 176.300 -0.040 0.000 1.161 130 R CA 0.843 56.914 56.100 -0.049 0.000 0.787 130 R CB -2.366 27.911 30.300 -0.039 0.000 1.249 130 R HN 0.385 nan 8.270 nan 0.000 0.476 131 N N -0.952 117.721 118.700 -0.044 0.000 2.452 131 N HA 0.579 5.317 4.740 -0.003 0.000 0.277 131 N C -1.116 174.370 175.510 -0.040 0.000 1.078 131 N CA 0.362 53.390 53.050 -0.037 0.000 0.947 131 N CB 2.121 40.589 38.487 -0.031 0.000 1.655 131 N HN 0.296 nan 8.380 nan 0.000 0.490 132 G N 1.812 110.590 108.800 -0.037 0.000 2.473 132 G HA2 0.415 4.373 3.960 -0.003 0.000 0.298 132 G HA3 0.415 4.373 3.960 -0.003 0.000 0.298 132 G C -1.945 172.932 174.900 -0.038 0.000 1.575 132 G CA -0.802 44.276 45.100 -0.037 0.000 0.846 132 G HN 0.390 nan 8.290 nan 0.000 0.585 133 R N 0.608 121.088 120.500 -0.033 0.000 2.534 133 R HA 0.607 4.945 4.340 -0.003 0.000 0.301 133 R C -0.967 175.315 176.300 -0.029 0.000 0.961 133 R CA -0.778 55.301 56.100 -0.035 0.000 0.871 133 R CB 2.093 32.374 30.300 -0.032 0.000 1.170 133 R HN 0.482 nan 8.270 nan 0.000 0.446 134 I N 4.136 124.686 120.570 -0.033 0.000 2.436 134 I HA 0.449 4.617 4.170 -0.003 0.000 0.289 134 I C -0.308 175.798 176.117 -0.019 0.000 1.010 134 I CA -0.536 60.752 61.300 -0.019 0.000 1.098 134 I CB 1.734 39.725 38.000 -0.016 0.000 1.266 134 I HN 0.382 nan 8.210 nan 0.000 0.434 135 I N 6.425 126.993 120.570 -0.005 0.000 2.447 135 I HA 0.366 4.534 4.170 -0.003 0.000 0.287 135 I C -0.816 175.307 176.117 0.009 0.000 1.023 135 I CA -0.490 60.808 61.300 -0.004 0.000 1.083 135 I CB 1.480 39.478 38.000 -0.003 0.000 1.245 135 I HN 0.469 nan 8.210 nan 0.000 0.434 136 N N 6.857 125.562 118.700 0.009 0.000 2.372 136 N HA 0.473 5.211 4.740 -0.003 0.000 0.285 136 N C -0.829 174.678 175.510 -0.005 0.000 1.008 136 N CA -0.546 52.514 53.050 0.018 0.000 0.880 136 N CB 2.351 40.868 38.487 0.049 0.000 1.239 136 N HN 0.349 nan 8.380 nan 0.000 0.484 137 I N 1.250 121.817 120.570 -0.004 0.000 2.308 137 I HA 0.084 4.252 4.170 -0.003 0.000 0.293 137 I C 1.501 177.597 176.117 -0.035 0.000 1.078 137 I CA 0.171 61.462 61.300 -0.015 0.000 1.292 137 I CB 0.616 38.617 38.000 0.003 0.000 1.423 137 I HN 0.447 nan 8.210 nan 0.000 0.493 138 T N 3.157 117.674 114.554 -0.062 0.000 3.405 138 T HA 0.633 4.981 4.350 -0.003 0.000 0.282 138 T C 0.036 174.678 174.700 -0.097 0.000 1.198 138 T CA -0.127 61.913 62.100 -0.099 0.000 0.959 138 T CB 0.785 69.591 68.868 -0.103 0.000 2.368 138 T HN 0.546 nan 8.240 nan 0.000 0.519 139 S N -1.418 114.217 115.700 -0.109 0.000 2.567 139 S HA 0.331 4.799 4.470 -0.003 0.000 0.270 139 S C 0.643 175.212 174.600 -0.053 0.000 1.152 139 S CA -0.301 57.852 58.200 -0.078 0.000 0.835 139 S CB 0.759 63.938 63.200 -0.037 0.000 1.115 139 S HN 0.712 nan 8.310 nan 0.000 0.459 140 I N 3.111 123.645 120.570 -0.060 0.000 2.315 140 I HA -0.068 4.100 4.170 -0.003 0.000 0.251 140 I C 1.415 177.533 176.117 0.001 0.000 1.125 140 I CA 1.637 62.941 61.300 0.008 0.000 1.392 140 I CB -0.058 37.896 38.000 -0.078 0.000 1.065 140 I HN 0.561 nan 8.210 nan 0.000 0.424 141 V N 1.075 120.969 119.914 -0.032 0.000 3.217 141 V HA -0.055 4.063 4.120 -0.003 0.000 0.264 141 V C 2.272 178.373 176.094 0.011 0.000 1.135 141 V CA 1.426 63.743 62.300 0.029 0.000 1.142 141 V CB -0.354 31.533 31.823 0.106 0.000 0.754 141 V HN 0.648 nan 8.190 nan 0.000 0.484 142 G N -0.775 108.005 108.800 -0.034 0.000 2.448 142 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.218 142 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.218 142 G C 1.478 176.378 174.900 0.001 0.000 1.135 142 G CA 1.179 46.247 45.100 -0.053 0.000 0.784 142 G HN 0.414 nan 8.290 nan 0.000 0.543 143 V N 0.961 120.899 119.914 0.040 0.000 2.672 143 V HA -0.033 4.085 4.120 -0.003 0.000 0.242 143 V C 3.101 179.216 176.094 0.034 0.000 1.059 143 V CA 2.135 64.470 62.300 0.058 0.000 1.081 143 V CB -0.007 31.896 31.823 0.133 0.000 0.752 143 V HN 0.557 nan 8.190 nan 0.000 0.472 144 T N -2.135 112.439 114.554 0.034 0.000 3.043 144 T HA 0.359 4.707 4.350 -0.003 0.000 0.263 144 T C 1.160 175.884 174.700 0.040 0.000 1.094 144 T CA 0.756 62.875 62.100 0.031 0.000 1.127 144 T CB 0.054 68.945 68.868 0.039 0.000 0.905 144 T HN 1.116 nan 8.240 nan 0.000 0.490 145 G N 0.921 109.749 108.800 0.046 0.000 2.814 145 G HA2 0.053 4.011 3.960 -0.003 0.000 0.677 145 G HA3 0.053 4.011 3.960 -0.003 0.000 0.677 145 G C -0.770 174.181 174.900 0.085 0.000 1.429 145 G CA -0.371 44.763 45.100 0.056 0.000 0.868 145 G HN 0.910 nan 8.290 nan 0.000 0.553 146 N N -0.115 118.645 118.700 0.099 0.000 3.186 146 N HA 0.479 5.217 4.740 -0.003 0.000 0.230 146 N C -2.792 172.788 175.510 0.117 0.000 1.062 146 N CA -0.443 52.682 53.050 0.125 0.000 1.084 146 N CB 1.931 40.527 38.487 0.182 0.000 1.662 146 N HN 0.521 nan 8.380 nan 0.000 0.627 147 P HA 0.272 nan 4.420 nan 0.000 0.269 147 P C 0.747 178.108 177.300 0.102 0.000 1.209 147 P CA 0.754 63.909 63.100 0.091 0.000 0.776 147 P CB 0.606 32.347 31.700 0.070 0.000 0.876 148 G N 1.607 110.476 108.800 0.114 0.000 2.179 148 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.260 148 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.260 148 G C 0.390 175.368 174.900 0.131 0.000 0.977 148 G CA 0.073 45.241 45.100 0.112 0.000 0.641 148 G HN 0.609 nan 8.290 nan 0.000 0.533 149 Q N -0.937 118.958 119.800 0.159 0.000 2.074 149 Q HA 0.586 4.924 4.340 -0.003 0.000 0.265 149 Q C 1.949 178.078 176.000 0.215 0.000 0.855 149 Q CA 0.390 56.306 55.803 0.189 0.000 1.083 149 Q CB 0.796 29.658 28.738 0.207 0.000 1.260 149 Q HN 0.610 nan 8.270 nan 0.000 0.427 150 A N 1.876 124.836 122.820 0.233 0.000 1.903 150 A HA -0.308 4.010 4.320 -0.003 0.000 0.219 150 A C 1.872 179.634 177.584 0.297 0.000 1.191 150 A CA 2.438 54.634 52.037 0.265 0.000 0.638 150 A CB -0.448 18.766 19.000 0.356 0.000 0.823 150 A HN 0.593 nan 8.150 nan 0.000 0.451 151 N N -1.523 117.343 118.700 0.276 0.000 2.135 151 N HA -0.192 4.546 4.740 -0.003 0.000 0.186 151 N C 1.687 177.133 175.510 -0.106 0.000 1.027 151 N CA 1.901 54.911 53.050 -0.065 0.000 0.849 151 N CB -0.984 37.483 38.487 -0.033 0.000 1.002 151 N HN 0.523 nan 8.380 nan 0.000 0.425 152 Y N 1.223 121.478 120.300 -0.075 0.000 2.145 152 Y HA -0.138 4.410 4.550 -0.003 0.000 0.286 152 Y C 2.401 178.267 175.900 -0.056 0.000 1.145 152 Y CA 1.126 59.186 58.100 -0.068 0.000 1.148 152 Y CB -0.641 37.811 38.460 -0.014 0.000 0.981 152 Y HN 0.171 nan 8.280 nan 0.000 0.507 153 C N 0.023 119.347 119.300 0.040 0.000 2.425 153 C HA -0.132 4.326 4.460 -0.003 0.000 0.277 153 C C 3.036 177.974 174.990 -0.087 0.000 1.280 153 C CA 0.974 59.969 59.018 -0.039 0.000 1.744 153 C CB -1.803 25.971 27.740 0.057 0.000 1.989 153 C HN 0.721 nan 8.230 nan 0.000 0.491 154 A N 1.597 124.381 122.820 -0.061 0.000 1.865 154 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 154 A C 2.343 179.835 177.584 -0.153 0.000 1.191 154 A CA 2.815 54.810 52.037 -0.070 0.000 0.623 154 A CB -1.106 17.849 19.000 -0.076 0.000 0.826 154 A HN 0.714 nan 8.150 nan 0.000 0.444 155 S N -0.452 115.099 115.700 -0.249 0.000 2.359 155 S HA -0.200 4.268 4.470 -0.003 0.000 0.224 155 S C 1.906 176.363 174.600 -0.238 0.000 1.035 155 S CA 1.580 59.627 58.200 -0.255 0.000 1.018 155 S CB -0.306 62.727 63.200 -0.279 0.000 0.876 155 S HN 0.405 nan 8.310 nan 0.000 0.448 156 K N 2.073 122.273 120.400 -0.332 0.000 2.097 156 K HA 0.273 4.591 4.320 -0.003 0.000 0.205 156 K C 2.515 179.022 176.600 -0.155 0.000 1.050 156 K CA 1.325 57.431 56.287 -0.301 0.000 0.938 156 K CB -1.362 30.859 32.500 -0.465 0.000 0.718 156 K HN 0.518 nan 8.250 nan 0.000 0.442 157 A N 0.819 123.568 122.820 -0.118 0.000 1.898 157 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 157 A C 2.463 180.031 177.584 -0.027 0.000 1.181 157 A CA 1.992 53.998 52.037 -0.053 0.000 0.620 157 A CB -1.083 17.899 19.000 -0.029 0.000 0.819 157 A HN 0.358 nan 8.150 nan 0.000 0.442 158 G N -0.381 108.398 108.800 -0.035 0.000 2.432 158 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.219 158 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.219 158 G C 1.439 176.365 174.900 0.043 0.000 1.135 158 G CA 1.125 46.226 45.100 0.000 0.000 0.767 158 G HN 0.444 nan 8.290 nan 0.000 0.550 159 L N 0.842 122.067 121.223 0.003 0.000 2.017 159 L HA 0.034 4.373 4.340 -0.003 0.000 0.208 159 L C 2.673 179.614 176.870 0.120 0.000 1.073 159 L CA 1.363 56.243 54.840 0.067 0.000 0.745 159 L CB -0.487 41.563 42.059 -0.015 0.000 0.894 159 L HN 0.272 nan 8.230 nan 0.000 0.432 160 I N -0.622 119.970 120.570 0.036 0.000 2.127 160 I HA -0.258 3.910 4.170 -0.003 0.000 0.241 160 I C 2.522 178.659 176.117 0.033 0.000 1.075 160 I CA 1.496 62.806 61.300 0.017 0.000 1.334 160 I CB -1.244 36.750 38.000 -0.011 0.000 1.040 160 I HN 0.413 nan 8.210 nan 0.000 0.405 161 G N 0.811 109.640 108.800 0.047 0.000 2.476 161 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.218 161 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.218 161 G C 1.633 176.575 174.900 0.070 0.000 1.164 161 G CA 0.958 46.086 45.100 0.046 0.000 0.768 161 G HN 0.400 nan 8.290 nan 0.000 0.560 162 F N 2.404 122.345 119.950 -0.016 0.000 2.120 162 F HA -0.149 4.376 4.527 -0.003 0.000 0.300 162 F C 2.788 178.587 175.800 -0.002 0.000 1.095 162 F CA 2.034 60.033 58.000 -0.001 0.000 1.249 162 F CB -0.423 38.582 39.000 0.008 0.000 0.995 162 F HN 0.159 nan 8.300 nan 0.000 0.480 163 S N 0.411 115.969 115.700 -0.237 0.000 2.368 163 S HA -0.183 4.285 4.470 -0.003 0.000 0.224 163 S C 1.843 176.283 174.600 -0.267 0.000 1.029 163 S CA 1.478 59.473 58.200 -0.342 0.000 0.988 163 S CB -0.332 62.804 63.200 -0.107 0.000 0.838 163 S HN 0.404 nan 8.310 nan 0.000 0.462 164 K N 1.228 121.535 120.400 -0.155 0.000 2.032 164 K HA -0.086 4.233 4.320 -0.003 0.000 0.209 164 K C 2.588 179.106 176.600 -0.137 0.000 1.048 164 K CA 1.498 57.714 56.287 -0.119 0.000 0.927 164 K CB -0.350 32.108 32.500 -0.069 0.000 0.712 164 K HN 0.291 nan 8.250 nan 0.000 0.441 165 S N 0.941 116.551 115.700 -0.149 0.000 2.355 165 S HA -0.123 4.345 4.470 -0.003 0.000 0.222 165 S C 1.968 176.469 174.600 -0.164 0.000 1.031 165 S CA 0.946 59.073 58.200 -0.121 0.000 0.993 165 S CB -0.225 62.932 63.200 -0.072 0.000 0.859 165 S HN 0.251 nan 8.310 nan 0.000 0.453 166 L N 2.056 123.100 121.223 -0.298 0.000 2.083 166 L HA 0.157 4.495 4.340 -0.003 0.000 0.209 166 L C 2.554 179.303 176.870 -0.202 0.000 1.083 166 L CA 1.974 56.640 54.840 -0.291 0.000 0.752 166 L CB -1.281 40.466 42.059 -0.521 0.000 0.899 166 L HN 0.362 nan 8.230 nan 0.000 0.433 167 A N -1.016 121.681 122.820 -0.204 0.000 1.917 167 A HA -0.310 4.008 4.320 -0.003 0.000 0.219 167 A C 2.221 179.739 177.584 -0.110 0.000 1.182 167 A CA 2.178 54.128 52.037 -0.144 0.000 0.633 167 A CB -0.614 18.306 19.000 -0.134 0.000 0.819 167 A HN 0.686 nan 8.150 nan 0.000 0.448 168 Q N -1.010 118.730 119.800 -0.100 0.000 2.123 168 Q HA -0.144 4.194 4.340 -0.003 0.000 0.199 168 Q C 2.041 178.005 176.000 -0.059 0.000 0.966 168 Q CA 1.342 57.101 55.803 -0.073 0.000 0.845 168 Q CB -0.123 28.579 28.738 -0.061 0.000 0.907 168 Q HN 0.773 nan 8.270 nan 0.000 0.439 169 E N 0.660 120.823 120.200 -0.060 0.000 2.047 169 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 169 E C 1.787 178.365 176.600 -0.038 0.000 0.987 169 E CA 1.203 57.579 56.400 -0.041 0.000 0.799 169 E CB 0.005 29.683 29.700 -0.036 0.000 0.752 169 E HN 0.475 nan 8.360 nan 0.000 0.449 170 I N -3.090 117.449 120.570 -0.052 0.000 3.904 170 I HA 0.354 4.522 4.170 -0.003 0.000 0.333 170 I C 1.811 177.899 176.117 -0.049 0.000 1.361 170 I CA -0.062 61.211 61.300 -0.045 0.000 1.116 170 I CB 0.460 38.431 38.000 -0.048 0.000 1.028 170 I HN -0.138 nan 8.210 nan 0.000 0.398 171 A N 2.171 124.959 122.820 -0.053 0.000 1.933 171 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 171 A C 2.499 180.063 177.584 -0.033 0.000 1.175 171 A CA 2.140 54.146 52.037 -0.052 0.000 0.628 171 A CB -0.776 18.186 19.000 -0.064 0.000 0.814 171 A HN 0.675 nan 8.150 nan 0.000 0.444 172 S N -1.448 114.237 115.700 -0.025 0.000 2.561 172 S HA 0.032 4.500 4.470 -0.003 0.000 0.225 172 S C 1.324 175.914 174.600 -0.016 0.000 0.977 172 S CA 0.337 58.529 58.200 -0.014 0.000 0.926 172 S CB -0.075 63.119 63.200 -0.010 0.000 0.769 172 S HN 0.410 nan 8.310 nan 0.000 0.533 173 R N 1.617 122.102 120.500 -0.026 0.000 2.466 173 R HA 0.299 4.637 4.340 -0.003 0.000 0.279 173 R C -0.125 176.154 176.300 -0.035 0.000 0.976 173 R CA -0.088 55.993 56.100 -0.033 0.000 1.081 173 R CB -0.947 29.327 30.300 -0.043 0.000 1.215 173 R HN 0.448 nan 8.270 nan 0.000 0.546 174 N N -0.370 118.313 118.700 -0.027 0.000 2.741 174 N HA -0.142 4.596 4.740 -0.003 0.000 0.251 174 N C -0.625 174.864 175.510 -0.034 0.000 1.112 174 N CA 0.774 53.810 53.050 -0.024 0.000 0.750 174 N CB -1.682 36.794 38.487 -0.017 0.000 1.119 174 N HN -0.003 nan 8.380 nan 0.000 0.561 175 V N 1.342 121.230 119.914 -0.043 0.000 2.370 175 V HA 0.383 4.502 4.120 -0.003 0.000 0.279 175 V C 1.116 177.175 176.094 -0.059 0.000 1.029 175 V CA -0.396 61.874 62.300 -0.049 0.000 0.870 175 V CB 1.603 33.395 31.823 -0.052 0.000 0.984 175 V HN 0.361 nan 8.190 nan 0.000 0.451 176 T N 2.381 116.899 114.554 -0.060 0.000 2.922 176 T HA 0.710 5.058 4.350 -0.003 0.000 0.285 176 T C -0.511 174.143 174.700 -0.077 0.000 1.005 176 T CA -0.667 61.389 62.100 -0.074 0.000 1.061 176 T CB 1.840 70.663 68.868 -0.076 0.000 1.007 176 T HN 0.814 nan 8.240 nan 0.000 0.502 177 V N 2.396 122.256 119.914 -0.090 0.000 2.711 177 V HA 0.685 4.803 4.120 -0.003 0.000 0.304 177 V C -1.957 174.084 176.094 -0.088 0.000 1.097 177 V CA -0.686 61.559 62.300 -0.091 0.000 0.906 177 V CB 1.687 33.436 31.823 -0.123 0.000 1.015 177 V HN 1.064 nan 8.190 nan 0.000 0.427 178 N N 4.078 122.739 118.700 -0.065 0.000 2.331 178 N HA 0.585 5.323 4.740 -0.003 0.000 0.280 178 N C -1.333 174.152 175.510 -0.042 0.000 1.155 178 N CA -0.213 52.804 53.050 -0.055 0.000 0.822 178 N CB 2.144 40.603 38.487 -0.048 0.000 1.619 178 N HN 0.777 nan 8.380 nan 0.000 0.476 179 C N 1.106 120.376 119.300 -0.050 0.000 2.397 179 C HA 0.656 5.114 4.460 -0.003 0.000 0.343 179 C C 0.449 175.394 174.990 -0.074 0.000 1.188 179 C CA -0.586 58.398 59.018 -0.056 0.000 1.992 179 C CB 0.365 28.064 27.740 -0.069 0.000 2.358 179 C HN 0.539 nan 8.230 nan 0.000 0.518 180 I N 2.083 122.610 120.570 -0.072 0.000 2.406 180 I HA 0.474 4.643 4.170 -0.003 0.000 0.290 180 I C 0.176 176.223 176.117 -0.116 0.000 0.999 180 I CA -0.128 61.122 61.300 -0.084 0.000 1.124 180 I CB 1.365 39.344 38.000 -0.035 0.000 1.289 180 I HN 0.755 nan 8.210 nan 0.000 0.441 181 A N 8.548 131.254 122.820 -0.189 0.000 2.444 181 A HA 0.658 4.976 4.320 -0.003 0.000 0.332 181 A C -2.554 174.986 177.584 -0.073 0.000 1.430 181 A CA -1.551 50.386 52.037 -0.167 0.000 0.975 181 A CB -0.271 18.535 19.000 -0.322 0.000 1.147 181 A HN 0.306 nan 8.150 nan 0.000 0.524 182 P HA 0.238 nan 4.420 nan 0.000 0.269 182 P C 0.915 178.169 177.300 -0.076 0.000 1.215 182 P CA 0.262 63.338 63.100 -0.040 0.000 0.780 182 P CB 1.044 32.725 31.700 -0.032 0.000 0.898 183 G N 0.798 109.558 108.800 -0.067 0.000 3.137 183 G HA2 0.322 4.280 3.960 -0.003 0.000 0.163 183 G HA3 0.322 4.280 3.960 -0.003 0.000 0.163 183 G C -0.842 173.893 174.900 -0.275 0.000 1.602 183 G CA -0.283 44.730 45.100 -0.144 0.000 1.067 183 G HN 0.322 nan 8.290 nan 0.000 0.568 184 F N -0.520 119.457 119.950 0.045 0.000 2.385 184 F HA 0.736 5.261 4.527 -0.003 0.000 0.336 184 F C 0.386 176.203 175.800 0.028 0.000 1.100 184 F CA -0.215 57.806 58.000 0.035 0.000 1.116 184 F CB 1.680 40.697 39.000 0.027 0.000 1.166 184 F HN 0.116 nan 8.300 nan 0.000 0.511 199 D N 2.295 122.662 120.400 -0.056 0.000 2.371 199 D HA 0.041 4.679 4.640 -0.003 0.000 0.221 199 D C 1.548 177.822 176.300 -0.043 0.000 0.986 199 D CA 0.913 54.889 54.000 -0.041 0.000 0.899 199 D CB 0.073 40.857 40.800 -0.027 0.000 0.902 199 D HN 0.370 nan 8.370 nan 0.000 0.530 200 A N 0.129 122.914 122.820 -0.058 0.000 1.930 200 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 200 A C 2.106 179.647 177.584 -0.071 0.000 1.175 200 A CA 0.858 52.860 52.037 -0.058 0.000 0.627 200 A CB -0.435 18.525 19.000 -0.066 0.000 0.815 200 A HN 0.222 nan 8.150 nan 0.000 0.443 201 I N -1.950 118.550 120.570 -0.116 0.000 2.277 201 I HA -0.157 4.011 4.170 -0.003 0.000 0.243 201 I C 2.521 178.605 176.117 -0.055 0.000 1.094 201 I CA 1.152 62.361 61.300 -0.152 0.000 1.393 201 I CB -0.246 37.560 38.000 -0.323 0.000 1.078 201 I HN 0.215 nan 8.210 nan 0.000 0.417 202 M N 1.179 120.753 119.600 -0.044 0.000 2.149 202 M HA -0.113 4.365 4.480 -0.003 0.000 0.261 202 M C 2.149 178.448 176.300 -0.001 0.000 1.064 202 M CA 1.737 57.031 55.300 -0.010 0.000 1.102 202 M CB -1.053 31.539 32.600 -0.013 0.000 1.369 202 M HN 0.283 nan 8.290 nan 0.000 0.408 203 G N -0.273 108.522 108.800 -0.009 0.000 2.476 203 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.218 203 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.218 203 G C 1.420 176.326 174.900 0.009 0.000 1.164 203 G CA 1.088 46.187 45.100 -0.002 0.000 0.768 203 G HN 0.483 nan 8.290 nan 0.000 0.560 204 N N 0.273 118.982 118.700 0.015 0.000 2.461 204 N HA 0.096 4.834 4.740 -0.003 0.000 0.188 204 N C 0.129 175.667 175.510 0.046 0.000 1.134 204 N CA 0.168 53.237 53.050 0.032 0.000 0.878 204 N CB 0.487 39.001 38.487 0.045 0.000 0.972 204 N HN 0.290 nan 8.380 nan 0.000 0.456 205 I N 1.828 122.425 120.570 0.045 0.000 2.307 205 I HA 0.176 4.345 4.170 -0.003 0.000 0.287 205 I C -1.518 174.618 176.117 0.031 0.000 1.054 205 I CA -1.929 59.401 61.300 0.051 0.000 1.218 205 I CB 1.898 39.937 38.000 0.065 0.000 1.398 205 I HN -0.278 nan 8.210 nan 0.000 0.475 206 P HA -0.146 nan 4.420 nan 0.000 0.218 206 P C 1.597 178.906 177.300 0.016 0.000 1.148 206 P CA 1.316 64.426 63.100 0.017 0.000 0.822 206 P CB 0.208 31.915 31.700 0.013 0.000 0.784 207 M N -1.522 118.090 119.600 0.020 0.000 2.558 207 M HA 0.032 4.510 4.480 -0.003 0.000 0.255 207 M C 0.178 176.489 176.300 0.018 0.000 1.113 207 M CA 0.937 56.247 55.300 0.018 0.000 1.097 207 M CB -0.331 32.281 32.600 0.019 0.000 1.426 207 M HN -0.263 nan 8.290 nan 0.000 0.488 208 K N 0.961 121.374 120.400 0.021 0.000 3.209 208 K HA -0.213 4.105 4.320 -0.003 0.000 0.289 208 K C -0.103 176.509 176.600 0.019 0.000 1.191 208 K CA 0.985 57.282 56.287 0.018 0.000 0.851 208 K CB -1.367 31.140 32.500 0.011 0.000 1.242 208 K HN 0.596 nan 8.250 nan 0.000 0.480 209 R N -0.518 119.997 120.500 0.026 0.000 2.771 209 R HA 0.455 4.793 4.340 -0.003 0.000 0.274 209 R C -0.395 175.931 176.300 0.044 0.000 0.987 209 R CA -1.108 55.009 56.100 0.028 0.000 0.908 209 R CB 0.922 31.236 30.300 0.023 0.000 1.213 209 R HN -0.162 nan 8.270 nan 0.000 0.468 210 M N 1.575 121.203 119.600 0.046 0.000 2.245 210 M HA 0.216 4.695 4.480 -0.003 0.000 0.330 210 M C 0.850 177.185 176.300 0.058 0.000 1.098 210 M CA 0.083 55.423 55.300 0.066 0.000 1.172 210 M CB 0.628 33.262 32.600 0.057 0.000 1.467 210 M HN 0.881 nan 8.290 nan 0.000 0.454 211 G N 1.314 110.155 108.800 0.068 0.000 2.572 211 G HA2 0.547 4.505 3.960 -0.003 0.000 0.261 211 G HA3 0.547 4.505 3.960 -0.003 0.000 0.261 211 G C -0.523 174.402 174.900 0.042 0.000 1.197 211 G CA -0.522 44.607 45.100 0.048 0.000 0.870 211 G HN 0.755 nan 8.290 nan 0.000 0.548 212 V N -1.315 118.617 119.914 0.031 0.000 3.046 212 V HA 0.829 4.948 4.120 -0.003 0.000 0.316 212 V C 1.401 177.509 176.094 0.024 0.000 1.104 212 V CA 0.028 62.344 62.300 0.027 0.000 1.006 212 V CB 1.226 33.062 31.823 0.022 0.000 1.058 212 V HN 0.970 nan 8.190 nan 0.000 0.440 213 G N 0.691 109.506 108.800 0.024 0.000 2.513 213 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 213 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 213 G C 1.484 176.395 174.900 0.019 0.000 1.160 213 G CA 1.654 46.767 45.100 0.022 0.000 0.767 213 G HN 1.626 nan 8.290 nan 0.000 0.571 214 A N 0.939 123.769 122.820 0.016 0.000 1.986 214 A HA -0.115 4.203 4.320 -0.003 0.000 0.220 214 A C 2.056 179.644 177.584 0.006 0.000 1.171 214 A CA 2.195 54.240 52.037 0.013 0.000 0.640 214 A CB -0.386 18.620 19.000 0.011 0.000 0.811 214 A HN 0.350 nan 8.150 nan 0.000 0.451 215 D N -0.533 119.871 120.400 0.007 0.000 2.178 215 D HA -0.081 4.557 4.640 -0.003 0.000 0.202 215 D C 1.563 177.863 176.300 0.001 0.000 0.974 215 D CA 0.960 54.960 54.000 0.001 0.000 0.841 215 D CB -0.171 40.633 40.800 0.006 0.000 0.953 215 D HN 0.403 nan 8.370 nan 0.000 0.478 216 I N 1.060 121.635 120.570 0.008 0.000 2.585 216 I HA -0.007 4.161 4.170 -0.003 0.000 0.254 216 I C 2.377 178.502 176.117 0.014 0.000 1.129 216 I CA 0.163 61.469 61.300 0.010 0.000 1.455 216 I CB -0.747 37.261 38.000 0.012 0.000 1.111 216 I HN -0.150 nan 8.210 nan 0.000 0.433 217 A N 0.459 123.289 122.820 0.017 0.000 1.933 217 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 217 A C 2.514 180.107 177.584 0.016 0.000 1.175 217 A CA 1.923 53.973 52.037 0.022 0.000 0.628 217 A CB -0.987 18.028 19.000 0.025 0.000 0.814 217 A HN 0.377 nan 8.150 nan 0.000 0.444 218 A N -0.085 122.736 122.820 0.002 0.000 1.877 218 A HA 0.152 4.470 4.320 -0.003 0.000 0.216 218 A C 2.524 180.104 177.584 -0.006 0.000 1.186 218 A CA 2.119 54.145 52.037 -0.019 0.000 0.620 218 A CB -1.080 17.895 19.000 -0.042 0.000 0.822 218 A HN 1.099 nan 8.150 nan 0.000 0.443 219 A N -0.558 122.268 122.820 0.010 0.000 1.940 219 A HA -0.012 4.306 4.320 -0.003 0.000 0.219 219 A C 2.232 179.869 177.584 0.088 0.000 1.176 219 A CA 1.802 53.874 52.037 0.059 0.000 0.631 219 A CB -0.960 18.061 19.000 0.034 0.000 0.814 219 A HN 0.386 nan 8.150 nan 0.000 0.446 220 V N -0.392 119.550 119.914 0.047 0.000 2.255 220 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 220 V C 2.590 178.708 176.094 0.039 0.000 1.051 220 V CA 2.158 64.481 62.300 0.038 0.000 1.018 220 V CB -0.893 30.949 31.823 0.032 0.000 0.641 220 V HN 0.388 nan 8.190 nan 0.000 0.445 221 V N -0.778 119.161 119.914 0.041 0.000 2.255 221 V HA -0.327 3.791 4.120 -0.003 0.000 0.247 221 V C 2.206 178.334 176.094 0.057 0.000 1.051 221 V CA 2.626 64.952 62.300 0.044 0.000 1.018 221 V CB -0.908 30.931 31.823 0.028 0.000 0.641 221 V HN 0.655 nan 8.190 nan 0.000 0.445 222 Y N 0.778 121.016 120.300 -0.104 0.000 2.002 222 Y HA -0.316 4.232 4.550 -0.003 0.000 0.268 222 Y C 2.248 178.173 175.900 0.041 0.000 1.177 222 Y CA 2.054 60.091 58.100 -0.104 0.000 1.111 222 Y CB -0.677 37.689 38.460 -0.157 0.000 0.952 222 Y HN 0.150 nan 8.280 nan 0.000 0.491 223 L N -0.354 120.744 121.223 -0.209 0.000 2.131 223 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 223 L C 2.672 179.438 176.870 -0.175 0.000 1.092 223 L CA 1.142 55.812 54.840 -0.282 0.000 0.759 223 L CB -0.888 41.124 42.059 -0.079 0.000 0.903 223 L HN 0.408 nan 8.230 nan 0.000 0.435 224 A N -0.372 122.403 122.820 -0.075 0.000 2.067 224 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 224 A C 1.493 179.067 177.584 -0.016 0.000 1.156 224 A CA 0.662 52.680 52.037 -0.031 0.000 0.683 224 A CB -0.388 18.615 19.000 0.006 0.000 0.808 224 A HN 0.460 nan 8.150 nan 0.000 0.455 225 S N 0.145 115.848 115.700 0.005 0.000 2.584 225 S HA 0.077 4.545 4.470 -0.003 0.000 0.270 225 S C 0.350 174.952 174.600 0.003 0.000 1.346 225 S CA 0.064 58.307 58.200 0.072 0.000 1.018 225 S CB 0.559 63.935 63.200 0.294 0.000 0.899 225 S HN 0.331 nan 8.310 nan 0.000 0.542 226 D N 1.461 121.861 120.400 -0.000 0.000 2.182 226 D HA -0.104 4.534 4.640 -0.003 0.000 0.201 226 D C 1.564 177.843 176.300 -0.035 0.000 0.986 226 D CA 1.462 55.447 54.000 -0.025 0.000 0.847 226 D CB -0.311 40.468 40.800 -0.034 0.000 0.942 226 D HN 0.757 nan 8.370 nan 0.000 0.467 227 E N 0.113 120.288 120.200 -0.040 0.000 2.338 227 E HA 0.006 4.354 4.350 -0.003 0.000 0.197 227 E C 1.356 177.959 176.600 0.007 0.000 1.007 227 E CA 0.637 57.017 56.400 -0.034 0.000 0.849 227 E CB -0.067 29.565 29.700 -0.113 0.000 0.774 227 E HN 0.205 nan 8.360 nan 0.000 0.506 228 A N 0.083 122.851 122.820 -0.086 0.000 2.462 228 A HA 0.490 4.808 4.320 -0.003 0.000 0.261 228 A C 1.859 179.400 177.584 -0.071 0.000 1.323 228 A CA 0.513 52.443 52.037 -0.178 0.000 0.913 228 A CB -0.235 18.457 19.000 -0.513 0.000 1.028 228 A HN 0.207 nan 8.150 nan 0.000 0.511 229 A N -0.989 121.827 122.820 -0.007 0.000 2.024 229 A HA -0.159 4.159 4.320 -0.003 0.000 0.220 229 A C 1.684 179.322 177.584 0.091 0.000 1.164 229 A CA 1.518 53.570 52.037 0.026 0.000 0.643 229 A CB -0.537 18.485 19.000 0.036 0.000 0.806 229 A HN 0.654 nan 8.150 nan 0.000 0.451 230 Y N -0.291 119.989 120.300 -0.033 0.000 2.461 230 Y HA 0.302 4.851 4.550 -0.002 0.000 0.277 230 Y C 0.138 176.032 175.900 -0.011 0.000 1.182 230 Y CA -0.570 57.520 58.100 -0.017 0.000 1.276 230 Y CB 0.267 38.726 38.460 -0.003 0.000 1.087 230 Y HN 0.016 nan 8.280 nan 0.000 0.519 231 V N 0.621 120.506 119.914 -0.048 0.000 2.394 231 V HA 0.501 4.619 4.120 -0.003 0.000 0.282 231 V C 0.070 176.096 176.094 -0.113 0.000 1.031 231 V CA -0.297 61.953 62.300 -0.083 0.000 0.881 231 V CB 1.259 33.066 31.823 -0.026 0.000 0.982 231 V HN 0.137 nan 8.190 nan 0.000 0.451 232 T N 2.676 117.152 114.554 -0.130 0.000 2.957 232 T HA 0.569 4.917 4.350 -0.003 0.000 0.336 232 T C 0.444 175.080 174.700 -0.107 0.000 1.462 232 T CA 0.701 62.731 62.100 -0.116 0.000 1.073 232 T CB 1.321 70.112 68.868 -0.128 0.000 1.319 232 T HN 1.604 nan 8.240 nan 0.000 0.485 233 G N 2.497 111.240 108.800 -0.094 0.000 2.159 233 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.256 233 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.256 233 G C -0.027 174.835 174.900 -0.063 0.000 0.977 233 G CA 0.379 45.428 45.100 -0.085 0.000 0.652 233 G HN 0.743 nan 8.290 nan 0.000 0.531 234 Q N -0.110 119.658 119.800 -0.053 0.000 2.194 234 Q HA 0.744 5.083 4.340 -0.003 0.000 0.245 234 Q C -0.290 175.682 176.000 -0.046 0.000 0.993 234 Q CA -0.161 55.622 55.803 -0.034 0.000 0.930 234 Q CB 1.350 30.081 28.738 -0.012 0.000 1.238 234 Q HN 0.198 nan 8.270 nan 0.000 0.486 235 T N 1.507 116.029 114.554 -0.053 0.000 2.890 235 T HA 0.348 4.696 4.350 -0.003 0.000 0.295 235 T C -0.854 173.756 174.700 -0.150 0.000 0.993 235 T CA -0.525 61.497 62.100 -0.131 0.000 0.979 235 T CB 0.733 69.491 68.868 -0.183 0.000 0.967 235 T HN 0.257 nan 8.240 nan 0.000 0.441 236 L N 4.742 125.885 121.223 -0.132 0.000 2.261 236 L HA 0.427 4.765 4.340 -0.003 0.000 0.289 236 L C -0.560 176.216 176.870 -0.156 0.000 1.059 236 L CA -0.291 54.504 54.840 -0.075 0.000 0.816 236 L CB -0.243 41.821 42.059 0.009 0.000 1.191 236 L HN 0.633 nan 8.230 nan 0.000 0.431 237 H N 3.651 122.718 119.070 -0.005 0.000 2.723 237 H HA 0.437 4.991 4.556 -0.003 0.000 0.294 237 H C -0.533 174.785 175.328 -0.016 0.000 1.079 237 H CA -0.161 55.878 56.048 -0.014 0.000 1.411 237 H CB 0.937 30.690 29.762 -0.014 0.000 1.439 237 H HN 0.378 nan 8.280 nan 0.000 0.474 238 V N 4.837 124.793 119.914 0.070 0.000 2.266 238 V HA 0.154 4.273 4.120 -0.003 0.000 0.271 238 V C 0.310 176.428 176.094 0.041 0.000 1.032 238 V CA -0.516 61.807 62.300 0.038 0.000 0.806 238 V CB 0.050 31.879 31.823 0.010 0.000 1.052 238 V HN 1.057 nan 8.190 nan 0.000 0.449 239 N N 2.555 121.284 118.700 0.049 0.000 2.286 239 N HA 0.184 4.922 4.740 -0.003 0.000 0.245 239 N C 1.056 176.594 175.510 0.048 0.000 1.363 239 N CA 0.085 53.163 53.050 0.047 0.000 0.822 239 N CB 1.238 39.757 38.487 0.054 0.000 1.345 239 N HN 0.685 nan 8.380 nan 0.000 0.494 240 G N 0.656 109.479 108.800 0.038 0.000 2.180 240 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.263 240 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.263 240 G C 0.954 175.870 174.900 0.028 0.000 0.989 240 G CA 0.560 45.680 45.100 0.034 0.000 0.692 240 G HN 1.429 nan 8.290 nan 0.000 0.526 241 G N -1.255 107.558 108.800 0.022 0.000 2.132 241 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.234 241 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.234 241 G C 0.971 175.877 174.900 0.010 0.000 0.989 241 G CA 1.244 46.349 45.100 0.009 0.000 0.676 241 G HN 1.222 nan 8.290 nan 0.000 0.522 242 M N -0.071 119.545 119.600 0.026 0.000 2.117 242 M HA 0.303 4.781 4.480 -0.003 0.000 0.262 242 M C 1.261 177.569 176.300 0.014 0.000 1.065 242 M CA 2.288 57.613 55.300 0.042 0.000 1.114 242 M CB -0.025 32.630 32.600 0.091 0.000 1.361 242 M HN 0.994 nan 8.290 nan 0.000 0.408 243 A N 0.617 123.419 122.820 -0.030 0.000 2.398 243 A HA 0.658 4.976 4.320 -0.003 0.000 0.301 243 A C -1.064 176.429 177.584 -0.151 0.000 1.041 243 A CA -0.777 51.210 52.037 -0.082 0.000 0.711 243 A CB 1.066 20.004 19.000 -0.102 0.000 1.240 243 A HN 0.378 nan 8.150 nan 0.000 0.420 244 M N 3.348 122.872 119.600 -0.126 0.000 2.125 244 M HA 0.446 4.924 4.480 -0.003 0.000 0.321 244 M C -1.055 175.165 176.300 -0.132 0.000 0.983 244 M CA -0.302 54.924 55.300 -0.123 0.000 0.934 244 M CB 1.239 33.803 32.600 -0.060 0.000 1.542 244 M HN 0.583 nan 8.290 nan 0.000 0.424 245 I N 0.000 120.469 120.570 -0.168 0.000 2.984 245 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 245 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 245 I CB 0.000 37.930 38.000 -0.117 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494