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_D DATA FIRST_RESID 0 DATA SEQUENCE SMFDLTGRKA LVTGATGGLG EAIARALHAQ GAIVGLHGTR EEKLKELAAE DATA SEQUENCE LGERIFVFPA NLSDREAVKA LGQKAEEEMG GVDILVNNAG ITRDGLFVRM DATA SEQUENCE SDEDWDAVLT VNLTSVFNLT RELTHPMMRR RNGRIINITS IVGVTGNPGQ DATA SEQUENCE ANYCASKAGL IGFSKSLAQE IASRNVTVNC IAPGFIEXXX XXXXXEKQKD 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 0.000 174.587 174.600 -0.022 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 0 S CB 0.000 63.214 63.200 0.024 0.000 0.593 1 M N 1.279 120.867 119.600 -0.020 0.000 2.250 1 M HA 0.418 4.911 4.480 0.021 0.000 0.344 1 M C -0.669 175.644 176.300 0.021 0.000 1.150 1 M CA 0.299 55.519 55.300 -0.134 0.000 1.147 1 M CB -0.302 32.179 32.600 -0.197 0.000 1.498 1 M HN 0.729 nan 8.290 nan 0.000 0.461 2 F N -0.236 119.737 119.950 0.038 0.000 3.074 2 F HA -0.230 4.309 4.527 0.021 0.000 0.289 2 F C 0.136 175.951 175.800 0.025 0.000 0.863 2 F CA 0.309 58.334 58.000 0.041 0.000 1.121 2 F CB -2.228 36.815 39.000 0.072 0.000 1.169 2 F HN 0.536 nan 8.300 nan 0.000 0.570 3 D N 0.923 121.381 120.400 0.097 0.000 2.308 3 D HA 0.444 5.096 4.640 0.021 0.000 0.251 3 D C 0.639 176.970 176.300 0.052 0.000 1.127 3 D CA -0.095 53.944 54.000 0.065 0.000 0.876 3 D CB 0.728 41.542 40.800 0.024 0.000 1.176 3 D HN 0.285 nan 8.370 nan 0.000 0.446 4 L N 2.832 124.083 121.223 0.047 0.000 3.069 4 L HA 0.135 4.487 4.340 0.021 0.000 0.271 4 L C 0.866 177.748 176.870 0.020 0.000 1.201 4 L CA -0.182 54.680 54.840 0.037 0.000 1.015 4 L CB 0.445 42.533 42.059 0.049 0.000 1.371 4 L HN 0.455 nan 8.230 nan 0.000 0.574 5 T N -1.121 113.439 114.554 0.010 0.000 2.901 5 T HA 0.365 4.728 4.350 0.021 0.000 0.301 5 T C 1.313 176.016 174.700 0.005 0.000 1.012 5 T CA 1.029 63.130 62.100 0.001 0.000 1.135 5 T CB 1.270 70.133 68.868 -0.008 0.000 0.936 5 T HN 0.569 nan 8.240 nan 0.000 0.539 6 G N 3.552 112.357 108.800 0.009 0.000 2.195 6 G HA2 -0.211 3.761 3.960 0.021 0.000 0.246 6 G HA3 -0.211 3.761 3.960 0.021 0.000 0.246 6 G C 0.169 175.080 174.900 0.018 0.000 0.984 6 G CA 0.152 45.260 45.100 0.013 0.000 0.633 6 G HN 0.905 nan 8.290 nan 0.000 0.525 7 R N 0.525 121.038 120.500 0.021 0.000 2.536 7 R HA 0.741 5.093 4.340 0.021 0.000 0.279 7 R C -0.039 176.284 176.300 0.038 0.000 1.001 7 R CA -0.202 55.912 56.100 0.023 0.000 1.027 7 R CB 0.724 31.037 30.300 0.021 0.000 1.096 7 R HN 0.217 nan 8.270 nan 0.000 0.502 8 K N 1.049 121.467 120.400 0.029 0.000 2.358 8 K HA 0.647 4.979 4.320 0.021 0.000 0.260 8 K C -1.206 175.414 176.600 0.033 0.000 0.956 8 K CA -0.502 55.809 56.287 0.039 0.000 0.834 8 K CB 2.190 34.697 32.500 0.012 0.000 1.102 8 K HN 0.621 nan 8.250 nan 0.000 0.431 9 A N 2.962 125.820 122.820 0.063 0.000 2.337 9 A HA 0.670 5.002 4.320 0.021 0.000 0.329 9 A C -1.518 176.115 177.584 0.082 0.000 1.146 9 A CA -0.703 51.370 52.037 0.061 0.000 0.800 9 A CB 0.812 19.855 19.000 0.073 0.000 1.220 9 A HN 0.612 nan 8.150 nan 0.000 0.472 10 L N 2.970 124.227 121.223 0.058 0.000 2.305 10 L HA 0.681 5.034 4.340 0.021 0.000 0.284 10 L C -1.107 175.811 176.870 0.080 0.000 1.013 10 L CA -0.245 54.647 54.840 0.086 0.000 0.819 10 L CB 1.775 43.846 42.059 0.022 0.000 1.227 10 L HN 0.400 nan 8.230 nan 0.000 0.417 11 V N 3.644 123.631 119.914 0.121 0.000 2.409 11 V HA 0.528 4.660 4.120 0.021 0.000 0.291 11 V C 0.191 176.370 176.094 0.142 0.000 1.020 11 V CA -0.413 61.948 62.300 0.102 0.000 0.848 11 V CB 1.829 33.710 31.823 0.096 0.000 0.990 11 V HN 0.880 nan 8.190 nan 0.000 0.430 12 T N 0.742 115.355 114.554 0.100 0.000 2.909 12 T HA 0.577 4.940 4.350 0.021 0.000 0.286 12 T C 0.965 175.791 174.700 0.211 0.000 1.002 12 T CA 0.229 62.422 62.100 0.155 0.000 1.074 12 T CB 1.432 70.243 68.868 -0.095 0.000 0.984 12 T HN 1.828 nan 8.240 nan 0.000 0.495 13 G N 1.067 110.090 108.800 0.373 0.000 2.273 13 G HA2 -0.092 3.880 3.960 0.021 0.000 0.280 13 G HA3 -0.092 3.880 3.960 0.021 0.000 0.280 13 G C 0.961 175.919 174.900 0.097 0.000 1.047 13 G CA 0.079 45.284 45.100 0.175 0.000 0.869 13 G HN 1.499 nan 8.290 nan 0.000 0.502 14 A N -0.537 122.342 122.820 0.097 0.000 2.070 14 A HA 0.125 4.458 4.320 0.021 0.000 0.220 14 A C 2.608 180.206 177.584 0.023 0.000 1.159 14 A CA 2.649 54.722 52.037 0.059 0.000 0.656 14 A CB -0.601 18.439 19.000 0.067 0.000 0.800 14 A HN 1.594 nan 8.150 nan 0.000 0.453 15 T N -2.312 112.246 114.554 0.007 0.000 2.896 15 T HA 0.244 4.607 4.350 0.021 0.000 0.263 15 T C 1.335 176.035 174.700 0.000 0.000 1.050 15 T CA 0.640 62.736 62.100 -0.008 0.000 1.140 15 T CB -0.950 67.904 68.868 -0.024 0.000 0.877 15 T HN 0.519 nan 8.240 nan 0.000 0.457 16 G N 0.272 109.077 108.800 0.009 0.000 2.794 16 G HA2 0.373 4.346 3.960 0.021 0.000 0.249 16 G HA3 0.373 4.346 3.960 0.021 0.000 0.249 16 G C 1.204 176.111 174.900 0.012 0.000 1.236 16 G CA -0.239 44.868 45.100 0.011 0.000 0.880 16 G HN 0.396 nan 8.290 nan 0.000 0.586 17 G N -0.608 108.198 108.800 0.010 0.000 2.459 17 G HA2 -0.201 3.771 3.960 0.021 0.000 0.217 17 G HA3 -0.201 3.771 3.960 0.021 0.000 0.217 17 G C 1.740 176.648 174.900 0.013 0.000 1.183 17 G CA 0.994 46.100 45.100 0.010 0.000 0.776 17 G HN 0.440 nan 8.290 nan 0.000 0.552 18 L N 0.721 121.954 121.223 0.015 0.000 2.056 18 L HA 0.036 4.388 4.340 0.021 0.000 0.207 18 L C 3.241 180.126 176.870 0.024 0.000 1.078 18 L CA 0.967 55.817 54.840 0.018 0.000 0.749 18 L CB -0.957 41.111 42.059 0.016 0.000 0.901 18 L HN 0.345 nan 8.230 nan 0.000 0.433 19 G N 0.185 109.002 108.800 0.030 0.000 2.476 19 G HA2 -0.349 3.623 3.960 0.021 0.000 0.218 19 G HA3 -0.349 3.623 3.960 0.021 0.000 0.218 19 G C 1.467 176.386 174.900 0.033 0.000 1.164 19 G CA 1.150 46.274 45.100 0.039 0.000 0.768 19 G HN 0.522 nan 8.290 nan 0.000 0.560 20 E N 0.546 120.759 120.200 0.021 0.000 2.047 20 E HA 0.053 4.415 4.350 0.021 0.000 0.191 20 E C 2.743 179.352 176.600 0.014 0.000 0.987 20 E CA 1.105 57.511 56.400 0.011 0.000 0.799 20 E CB -0.375 29.326 29.700 0.001 0.000 0.752 20 E HN 0.300 nan 8.360 nan 0.000 0.449 21 A N 1.328 124.158 122.820 0.017 0.000 1.892 21 A HA -0.204 4.128 4.320 0.021 0.000 0.218 21 A C 2.241 179.842 177.584 0.028 0.000 1.188 21 A CA 1.766 53.815 52.037 0.020 0.000 0.631 21 A CB -0.823 18.188 19.000 0.018 0.000 0.822 21 A HN 0.401 nan 8.150 nan 0.000 0.447 22 I N -0.368 120.221 120.570 0.031 0.000 2.163 22 I HA -0.307 3.876 4.170 0.021 0.000 0.243 22 I C 3.010 179.157 176.117 0.051 0.000 1.085 22 I CA 1.138 62.461 61.300 0.039 0.000 1.347 22 I CB -0.393 37.629 38.000 0.038 0.000 1.044 22 I HN 0.377 nan 8.210 nan 0.000 0.408 23 A N 0.911 123.760 122.820 0.049 0.000 1.883 23 A HA -0.231 4.101 4.320 0.021 0.000 0.217 23 A C 2.394 180.021 177.584 0.071 0.000 1.186 23 A CA 1.691 53.764 52.037 0.059 0.000 0.624 23 A CB -0.652 18.371 19.000 0.038 0.000 0.822 23 A HN 0.327 nan 8.150 nan 0.000 0.444 24 R N -0.631 119.896 120.500 0.046 0.000 2.091 24 R HA -0.104 4.249 4.340 0.021 0.000 0.238 24 R C 2.404 178.767 176.300 0.104 0.000 1.136 24 R CA 1.299 57.434 56.100 0.058 0.000 0.959 24 R CB -0.444 29.873 30.300 0.029 0.000 0.856 24 R HN 0.528 nan 8.270 nan 0.000 0.437 25 A N 0.924 123.790 122.820 0.077 0.000 1.930 25 A HA -0.026 4.307 4.320 0.021 0.000 0.215 25 A C 2.148 179.781 177.584 0.081 0.000 1.176 25 A CA 0.757 52.835 52.037 0.069 0.000 0.632 25 A CB -0.283 18.744 19.000 0.045 0.000 0.819 25 A HN 0.128 nan 8.150 nan 0.000 0.445 26 L N -1.630 119.648 121.223 0.092 0.000 2.005 26 L HA -0.179 4.173 4.340 0.021 0.000 0.207 26 L C 2.599 179.537 176.870 0.113 0.000 1.072 26 L CA 1.805 56.701 54.840 0.093 0.000 0.744 26 L CB -0.795 41.319 42.059 0.091 0.000 0.895 26 L HN 0.584 nan 8.230 nan 0.000 0.433 27 H N 0.272 119.366 119.070 0.041 0.000 2.289 27 H HA -0.239 4.329 4.556 0.021 0.000 0.294 27 H C 2.122 177.469 175.328 0.033 0.000 1.095 27 H CA 2.001 58.072 56.048 0.037 0.000 1.256 27 H CB -0.024 29.756 29.762 0.030 0.000 1.359 27 H HN 0.322 nan 8.280 nan 0.000 0.487 28 A N -0.011 122.878 122.820 0.116 0.000 2.070 28 A HA -0.136 4.196 4.320 0.021 0.000 0.220 28 A C 1.921 179.509 177.584 0.007 0.000 1.159 28 A CA 1.463 53.528 52.037 0.047 0.000 0.656 28 A CB -0.136 18.913 19.000 0.081 0.000 0.800 28 A HN 0.533 nan 8.150 nan 0.000 0.453 29 Q N -1.472 118.340 119.800 0.020 0.000 2.280 29 Q HA 0.216 4.569 4.340 0.021 0.000 0.202 29 Q C 1.095 177.096 176.000 0.001 0.000 0.903 29 Q CA 0.704 56.523 55.803 0.027 0.000 0.948 29 Q CB 0.422 29.195 28.738 0.059 0.000 1.058 29 Q HN 0.918 nan 8.270 nan 0.000 0.493 30 G N 0.161 108.929 108.800 -0.053 0.000 2.195 30 G HA2 -0.235 3.737 3.960 0.021 0.000 0.224 30 G HA3 -0.235 3.737 3.960 0.021 0.000 0.224 30 G C 0.390 175.255 174.900 -0.058 0.000 0.990 30 G CA -0.049 45.008 45.100 -0.072 0.000 0.639 30 G HN 0.549 nan 8.290 nan 0.000 0.514 31 A N -0.091 122.714 122.820 -0.023 0.000 2.366 31 A HA 0.709 5.041 4.320 0.021 0.000 0.249 31 A C 0.363 177.979 177.584 0.053 0.000 1.084 31 A CA 0.131 52.184 52.037 0.027 0.000 0.794 31 A CB 0.309 19.343 19.000 0.057 0.000 1.034 31 A HN 0.793 nan 8.150 nan 0.000 0.491 32 I N 1.587 122.217 120.570 0.100 0.000 2.304 32 I HA 0.299 4.481 4.170 0.021 0.000 0.291 32 I C -0.611 175.633 176.117 0.212 0.000 1.018 32 I CA -0.192 61.213 61.300 0.175 0.000 1.260 32 I CB 1.390 39.511 38.000 0.202 0.000 1.390 32 I HN 0.273 nan 8.210 nan 0.000 0.475 33 V N 5.234 125.300 119.914 0.255 0.000 2.459 33 V HA 0.633 4.765 4.120 0.021 0.000 0.295 33 V C 0.538 176.793 176.094 0.269 0.000 1.029 33 V CA -0.676 61.757 62.300 0.223 0.000 0.874 33 V CB 1.578 33.514 31.823 0.188 0.000 0.985 33 V HN 0.846 nan 8.190 nan 0.000 0.438 34 G N 4.476 113.440 108.800 0.274 0.000 2.384 34 G HA2 0.637 4.610 3.960 0.021 0.000 0.316 34 G HA3 0.637 4.610 3.960 0.021 0.000 0.316 34 G C -0.770 174.301 174.900 0.286 0.000 1.160 34 G CA -0.560 44.754 45.100 0.356 0.000 0.936 34 G HN 0.634 nan 8.290 nan 0.000 0.455 35 L N 2.756 124.087 121.223 0.181 0.000 2.257 35 L HA 0.331 4.683 4.340 0.021 0.000 0.290 35 L C 0.408 177.393 176.870 0.191 0.000 1.044 35 L CA -1.024 53.900 54.840 0.140 0.000 0.810 35 L CB 0.957 43.040 42.059 0.040 0.000 1.193 35 L HN 0.704 nan 8.230 nan 0.000 0.425 36 H N 2.604 121.759 119.070 0.143 0.000 2.482 36 H HA 0.781 5.341 4.556 0.008 0.000 0.344 36 H C -0.069 175.304 175.328 0.076 0.000 1.151 36 H CA 0.196 56.324 56.048 0.134 0.000 1.300 36 H CB 1.681 31.511 29.762 0.113 0.000 1.494 36 H HN 0.667 nan 8.280 nan 0.000 0.542 37 G N 0.824 109.051 108.800 -0.955 0.000 2.495 37 G HA2 0.249 4.222 3.960 0.021 0.000 0.294 37 G HA3 0.249 4.222 3.960 0.021 0.000 0.294 37 G C 0.176 174.741 174.900 -0.558 0.000 1.397 37 G CA -0.143 44.557 45.100 -0.666 0.000 0.790 37 G HN 0.765 nan 8.290 nan 0.000 0.486 38 T N -2.383 112.026 114.554 -0.241 0.000 3.046 38 T HA 0.192 4.554 4.350 0.021 0.000 0.242 38 T C 0.835 175.492 174.700 -0.072 0.000 1.018 38 T CA 0.197 62.231 62.100 -0.110 0.000 1.131 38 T CB 0.129 68.978 68.868 -0.032 0.000 0.904 38 T HN 0.307 nan 8.240 nan 0.000 0.459 39 R N 2.867 123.327 120.500 -0.066 0.000 2.608 39 R HA 0.223 4.576 4.340 0.021 0.000 0.277 39 R C 1.347 177.616 176.300 -0.052 0.000 1.341 39 R CA 0.075 56.148 56.100 -0.045 0.000 1.199 39 R CB 0.365 30.645 30.300 -0.034 0.000 1.156 39 R HN 0.760 nan 8.270 nan 0.000 0.558 40 E N 1.855 122.027 120.200 -0.046 0.000 2.219 40 E HA -0.262 4.101 4.350 0.021 0.000 0.198 40 E C 0.161 176.735 176.600 -0.043 0.000 0.998 40 E CA 1.833 58.206 56.400 -0.046 0.000 0.818 40 E CB 0.305 29.987 29.700 -0.030 0.000 0.741 40 E HN 0.472 nan 8.360 nan 0.000 0.477 41 E N 1.088 121.266 120.200 -0.035 0.000 2.152 41 E HA -0.082 4.281 4.350 0.021 0.000 0.192 41 E C 1.757 178.335 176.600 -0.036 0.000 0.983 41 E CA 1.056 57.437 56.400 -0.032 0.000 0.818 41 E CB -0.101 29.584 29.700 -0.025 0.000 0.758 41 E HN 0.280 nan 8.360 nan 0.000 0.467 42 K N 0.335 120.713 120.400 -0.037 0.000 2.211 42 K HA -0.010 4.322 4.320 0.021 0.000 0.203 42 K C 1.899 178.473 176.600 -0.044 0.000 1.050 42 K CA 0.671 56.936 56.287 -0.037 0.000 0.945 42 K CB -0.101 32.378 32.500 -0.035 0.000 0.732 42 K HN 0.107 nan 8.250 nan 0.000 0.451 43 L N 0.901 122.092 121.223 -0.052 0.000 2.027 43 L HA -0.204 4.149 4.340 0.021 0.000 0.206 43 L C 2.273 179.106 176.870 -0.062 0.000 1.074 43 L CA 1.216 56.021 54.840 -0.059 0.000 0.745 43 L CB -0.356 41.663 42.059 -0.068 0.000 0.898 43 L HN 0.052 nan 8.230 nan 0.000 0.433 44 K N 0.282 120.646 120.400 -0.060 0.000 2.097 44 K HA -0.187 4.146 4.320 0.021 0.000 0.206 44 K C 1.947 178.513 176.600 -0.057 0.000 1.049 44 K CA 1.343 57.593 56.287 -0.061 0.000 0.933 44 K CB -0.220 32.248 32.500 -0.052 0.000 0.717 44 K HN 0.431 nan 8.250 nan 0.000 0.442 45 E N 1.035 121.206 120.200 -0.048 0.000 2.058 45 E HA -0.164 4.199 4.350 0.021 0.000 0.194 45 E C 2.155 178.724 176.600 -0.051 0.000 0.997 45 E CA 0.850 57.224 56.400 -0.044 0.000 0.801 45 E CB -0.079 29.599 29.700 -0.035 0.000 0.746 45 E HN 0.184 nan 8.360 nan 0.000 0.450 46 L N 0.304 121.494 121.223 -0.055 0.000 2.005 46 L HA -0.181 4.171 4.340 0.021 0.000 0.207 46 L C 2.493 179.310 176.870 -0.088 0.000 1.072 46 L CA 1.093 55.894 54.840 -0.065 0.000 0.744 46 L CB -0.411 41.613 42.059 -0.058 0.000 0.895 46 L HN 0.156 nan 8.230 nan 0.000 0.433 47 A N 0.092 122.859 122.820 -0.089 0.000 1.881 47 A HA -0.355 3.977 4.320 0.021 0.000 0.219 47 A C 2.426 179.952 177.584 -0.097 0.000 1.215 47 A CA 2.480 54.454 52.037 -0.104 0.000 0.648 47 A CB -1.173 17.765 19.000 -0.104 0.000 0.832 47 A HN 0.557 nan 8.150 nan 0.000 0.455 48 A N -0.743 122.031 122.820 -0.076 0.000 1.940 48 A HA -0.221 4.111 4.320 0.021 0.000 0.219 48 A C 1.930 179.478 177.584 -0.059 0.000 1.176 48 A CA 1.850 53.850 52.037 -0.062 0.000 0.631 48 A CB -0.608 18.362 19.000 -0.050 0.000 0.814 48 A HN 0.699 nan 8.150 nan 0.000 0.446 49 E N -0.637 119.525 120.200 -0.064 0.000 2.106 49 E HA -0.096 4.267 4.350 0.021 0.000 0.192 49 E C 1.802 178.355 176.600 -0.078 0.000 0.984 49 E CA 1.070 57.434 56.400 -0.060 0.000 0.806 49 E CB -0.169 29.496 29.700 -0.058 0.000 0.750 49 E HN 0.650 nan 8.360 nan 0.000 0.458 50 L N -0.854 120.292 121.223 -0.128 0.000 2.354 50 L HA 0.125 4.477 4.340 0.021 0.000 0.212 50 L C 1.514 178.310 176.870 -0.122 0.000 1.091 50 L CA 0.418 55.122 54.840 -0.226 0.000 0.828 50 L CB -0.113 41.681 42.059 -0.442 0.000 0.973 50 L HN 0.274 nan 8.230 nan 0.000 0.461 51 G N 0.056 108.811 108.800 -0.074 0.000 2.552 51 G HA2 -0.230 3.742 3.960 0.021 0.000 0.267 51 G HA3 -0.230 3.742 3.960 0.021 0.000 0.267 51 G C -0.126 174.777 174.900 0.005 0.000 1.174 51 G CA -0.371 44.718 45.100 -0.018 0.000 0.955 51 G HN 0.164 nan 8.290 nan 0.000 0.546 52 E N 2.019 122.257 120.200 0.064 0.000 2.422 52 E HA 0.404 4.767 4.350 0.021 0.000 0.260 52 E C 1.020 177.701 176.600 0.135 0.000 1.108 52 E CA 0.339 56.771 56.400 0.054 0.000 0.943 52 E CB 0.127 29.853 29.700 0.042 0.000 0.961 52 E HN 0.635 nan 8.360 nan 0.000 0.443 53 R N -0.148 120.378 120.500 0.043 0.000 3.532 53 R HA -0.147 4.205 4.340 0.021 0.000 0.284 53 R C -0.492 175.887 176.300 0.132 0.000 1.140 53 R CA 0.301 56.454 56.100 0.090 0.000 0.768 53 R CB -1.307 29.046 30.300 0.088 0.000 1.252 53 R HN 0.296 nan 8.270 nan 0.000 0.454 54 I N 0.655 121.200 120.570 -0.041 0.000 2.533 54 I HA 0.441 4.623 4.170 0.021 0.000 0.290 54 I C 0.211 176.164 176.117 -0.274 0.000 1.056 54 I CA -0.630 60.641 61.300 -0.049 0.000 1.057 54 I CB 1.492 39.442 38.000 -0.083 0.000 1.240 54 I HN -0.095 nan 8.210 nan 0.000 0.423 55 F N 4.277 124.152 119.950 -0.125 0.000 2.556 55 F HA 0.632 5.170 4.527 0.019 0.000 0.327 55 F C 0.181 175.690 175.800 -0.484 0.000 1.059 55 F CA -0.959 56.832 58.000 -0.348 0.000 0.953 55 F CB 2.085 40.820 39.000 -0.442 0.000 1.227 55 F HN -0.024 nan 8.300 nan 0.000 0.478 56 V N 2.479 122.103 119.914 -0.483 0.000 2.444 56 V HA 0.394 4.526 4.120 0.021 0.000 0.294 56 V C -1.277 174.472 176.094 -0.575 0.000 1.022 56 V CA -0.670 61.400 62.300 -0.382 0.000 0.850 56 V CB 1.417 33.118 31.823 -0.204 0.000 0.992 56 V HN 0.502 nan 8.190 nan 0.000 0.426 57 F N 6.881 126.881 119.950 0.085 0.000 2.686 57 F HA 0.413 4.950 4.527 0.016 0.000 0.365 57 F C -2.178 173.649 175.800 0.044 0.000 1.196 57 F CA -2.733 55.315 58.000 0.081 0.000 1.198 57 F CB 1.269 40.333 39.000 0.106 0.000 1.454 57 F HN 0.300 nan 8.300 nan 0.000 0.539 58 P HA 0.413 nan 4.420 nan 0.000 0.268 58 P C -0.675 176.685 177.300 0.100 0.000 1.205 58 P CA 0.153 63.269 63.100 0.027 0.000 0.771 58 P CB 1.849 33.557 31.700 0.014 0.000 0.858 59 A N 2.554 125.415 122.820 0.068 0.000 2.582 59 A HA 0.323 4.656 4.320 0.021 0.000 0.297 59 A C -1.048 176.669 177.584 0.221 0.000 1.059 59 A CA -0.771 51.383 52.037 0.194 0.000 0.705 59 A CB 0.705 19.882 19.000 0.295 0.000 1.279 59 A HN 0.626 nan 8.150 nan 0.000 0.404 60 N N 2.342 121.122 118.700 0.134 0.000 2.437 60 N HA 0.375 5.127 4.740 0.021 0.000 0.243 60 N C 0.495 176.064 175.510 0.098 0.000 1.041 60 N CA -0.584 52.529 53.050 0.105 0.000 0.940 60 N CB 0.448 38.969 38.487 0.057 0.000 1.133 60 N HN 0.623 nan 8.380 nan 0.000 0.506 61 L N 2.203 123.492 121.223 0.110 0.000 2.395 61 L HA -0.040 4.312 4.340 0.021 0.000 0.218 61 L C 1.976 178.856 176.870 0.016 0.000 1.130 61 L CA 0.445 55.309 54.840 0.039 0.000 0.826 61 L CB -0.086 41.978 42.059 0.008 0.000 0.941 61 L HN 0.558 nan 8.230 nan 0.000 0.451 62 S N -1.057 114.659 115.700 0.028 0.000 2.474 62 S HA -0.111 4.372 4.470 0.021 0.000 0.235 62 S C 0.757 175.366 174.600 0.016 0.000 0.997 62 S CA 0.667 58.877 58.200 0.017 0.000 0.949 62 S CB -0.279 62.934 63.200 0.020 0.000 0.766 62 S HN 0.340 nan 8.310 nan 0.000 0.517 63 D N 0.996 121.408 120.400 0.020 0.000 2.443 63 D HA 0.176 4.828 4.640 0.021 0.000 0.221 63 D C 0.994 177.300 176.300 0.011 0.000 1.097 63 D CA -0.425 53.586 54.000 0.018 0.000 0.865 63 D CB 0.660 41.474 40.800 0.024 0.000 1.034 63 D HN 0.074 nan 8.370 nan 0.000 0.511 64 R N 3.216 123.721 120.500 0.009 0.000 2.096 64 R HA -0.186 4.166 4.340 0.021 0.000 0.240 64 R C 1.136 177.434 176.300 -0.003 0.000 1.139 64 R CA 1.346 57.449 56.100 0.005 0.000 0.952 64 R CB 0.179 30.490 30.300 0.018 0.000 0.854 64 R HN 0.321 nan 8.270 nan 0.000 0.436 65 E N 0.446 120.648 120.200 0.003 0.000 2.058 65 E HA -0.177 4.185 4.350 0.021 0.000 0.194 65 E C 1.884 178.482 176.600 -0.004 0.000 0.997 65 E CA 1.594 57.993 56.400 -0.001 0.000 0.801 65 E CB -0.426 29.277 29.700 0.005 0.000 0.746 65 E HN 0.532 nan 8.360 nan 0.000 0.450 66 A N 0.574 123.397 122.820 0.006 0.000 1.969 66 A HA -0.108 4.225 4.320 0.021 0.000 0.218 66 A C 2.571 180.154 177.584 -0.000 0.000 1.169 66 A CA 1.253 53.299 52.037 0.014 0.000 0.635 66 A CB -0.416 18.604 19.000 0.034 0.000 0.810 66 A HN 0.145 nan 8.150 nan 0.000 0.445 67 V N -0.088 119.814 119.914 -0.020 0.000 2.358 67 V HA -0.243 3.890 4.120 0.021 0.000 0.246 67 V C 2.421 178.469 176.094 -0.077 0.000 1.047 67 V CA 2.285 64.551 62.300 -0.056 0.000 1.035 67 V CB -0.620 31.164 31.823 -0.064 0.000 0.658 67 V HN 0.537 nan 8.190 nan 0.000 0.452 68 K N 0.449 120.810 120.400 -0.064 0.000 2.002 68 K HA -0.142 4.190 4.320 0.021 0.000 0.209 68 K C 2.324 178.881 176.600 -0.071 0.000 1.048 68 K CA 1.614 57.857 56.287 -0.073 0.000 0.930 68 K CB -0.509 31.958 32.500 -0.054 0.000 0.714 68 K HN 0.451 nan 8.250 nan 0.000 0.438 69 A N 1.598 124.389 122.820 -0.049 0.000 1.933 69 A HA -0.164 4.168 4.320 0.021 0.000 0.218 69 A C 2.081 179.620 177.584 -0.075 0.000 1.175 69 A CA 1.157 53.167 52.037 -0.045 0.000 0.628 69 A CB -0.644 18.347 19.000 -0.014 0.000 0.814 69 A HN 0.308 nan 8.150 nan 0.000 0.444 70 L N -0.578 120.600 121.223 -0.075 0.000 2.017 70 L HA -0.144 4.208 4.340 0.021 0.000 0.208 70 L C 2.517 179.250 176.870 -0.228 0.000 1.073 70 L CA 1.940 56.707 54.840 -0.121 0.000 0.745 70 L CB -0.993 41.027 42.059 -0.065 0.000 0.894 70 L HN 0.450 nan 8.230 nan 0.000 0.432 71 G N -0.867 107.826 108.800 -0.180 0.000 2.480 71 G HA2 -0.333 3.640 3.960 0.021 0.000 0.216 71 G HA3 -0.333 3.640 3.960 0.021 0.000 0.216 71 G C 1.328 176.107 174.900 -0.201 0.000 1.200 71 G CA 0.811 45.797 45.100 -0.190 0.000 0.782 71 G HN 0.463 nan 8.290 nan 0.000 0.554 72 Q N -0.125 119.585 119.800 -0.151 0.000 2.077 72 Q HA -0.130 4.222 4.340 0.021 0.000 0.206 72 Q C 2.561 178.462 176.000 -0.165 0.000 0.989 72 Q CA 1.774 57.501 55.803 -0.127 0.000 0.853 72 Q CB -0.179 28.511 28.738 -0.081 0.000 0.907 72 Q HN 0.440 nan 8.270 nan 0.000 0.418 73 K N -0.198 120.078 120.400 -0.207 0.000 2.057 73 K HA -0.132 4.200 4.320 0.021 0.000 0.207 73 K C 2.033 178.356 176.600 -0.461 0.000 1.049 73 K CA 1.072 57.219 56.287 -0.233 0.000 0.931 73 K CB -0.109 32.294 32.500 -0.162 0.000 0.714 73 K HN 0.211 nan 8.250 nan 0.000 0.440 74 A N 1.142 123.500 122.820 -0.768 0.000 1.873 74 A HA -0.197 4.136 4.320 0.021 0.000 0.215 74 A C 1.959 179.305 177.584 -0.397 0.000 1.186 74 A CA 1.814 53.343 52.037 -0.847 0.000 0.616 74 A CB -0.558 17.983 19.000 -0.764 0.000 0.823 74 A HN 0.385 nan 8.150 nan 0.000 0.442 75 E N 0.328 120.359 120.200 -0.283 0.000 2.049 75 E HA -0.251 4.112 4.350 0.021 0.000 0.198 75 E C 1.950 178.461 176.600 -0.147 0.000 1.007 75 E CA 2.128 58.419 56.400 -0.182 0.000 0.809 75 E CB -0.324 29.293 29.700 -0.139 0.000 0.749 75 E HN 0.723 nan 8.360 nan 0.000 0.450 76 E N -0.135 119.987 120.200 -0.130 0.000 2.016 76 E HA -0.177 4.185 4.350 0.021 0.000 0.190 76 E C 2.076 178.638 176.600 -0.064 0.000 0.985 76 E CA 1.263 57.617 56.400 -0.075 0.000 0.802 76 E CB -0.144 29.529 29.700 -0.045 0.000 0.762 76 E HN 0.346 nan 8.360 nan 0.000 0.448 77 E N -0.130 120.029 120.200 -0.067 0.000 2.110 77 E HA -0.159 4.203 4.350 0.021 0.000 0.193 77 E C 2.037 178.508 176.600 -0.214 0.000 0.988 77 E CA 1.182 57.575 56.400 -0.011 0.000 0.804 77 E CB -0.050 29.752 29.700 0.170 0.000 0.745 77 E HN 0.424 nan 8.360 nan 0.000 0.458 78 M N -0.760 118.592 119.600 -0.413 0.000 2.595 78 M HA 0.083 4.575 4.480 0.021 0.000 0.248 78 M C 0.995 177.201 176.300 -0.157 0.000 1.119 78 M CA 0.693 55.692 55.300 -0.502 0.000 1.079 78 M CB 0.598 32.915 32.600 -0.471 0.000 1.472 78 M HN 0.228 nan 8.290 nan 0.000 0.501 79 G N 1.371 110.111 108.800 -0.100 0.000 2.171 79 G HA2 -0.023 3.949 3.960 0.021 0.000 0.238 79 G HA3 -0.023 3.949 3.960 0.021 0.000 0.238 79 G C 0.332 175.199 174.900 -0.056 0.000 1.039 79 G CA 0.011 45.086 45.100 -0.043 0.000 0.759 79 G HN 0.943 nan 8.290 nan 0.000 0.501 80 G N -2.463 106.285 108.800 -0.086 0.000 3.209 80 G HA2 0.288 4.260 3.960 0.021 0.000 0.686 80 G HA3 0.288 4.260 3.960 0.021 0.000 0.686 80 G C -0.344 174.504 174.900 -0.087 0.000 1.065 80 G CA -0.161 44.888 45.100 -0.086 0.000 0.812 80 G HN 1.504 nan 8.290 nan 0.000 0.573 81 V N 3.318 123.174 119.914 -0.096 0.000 2.498 81 V HA 0.368 4.500 4.120 0.021 0.000 0.279 81 V C 0.693 176.753 176.094 -0.057 0.000 1.048 81 V CA 0.065 62.318 62.300 -0.078 0.000 0.967 81 V CB 1.674 33.441 31.823 -0.094 0.000 0.988 81 V HN 0.804 nan 8.190 nan 0.000 0.473 82 D N 3.253 123.632 120.400 -0.035 0.000 2.324 82 D HA 0.255 4.907 4.640 0.021 0.000 0.212 82 D C 0.251 176.538 176.300 -0.023 0.000 0.984 82 D CA 0.965 54.948 54.000 -0.028 0.000 0.885 82 D CB 0.927 41.717 40.800 -0.016 0.000 0.996 82 D HN 0.415 nan 8.370 nan 0.000 0.505 83 I N 1.539 122.100 120.570 -0.014 0.000 2.468 83 I HA 0.184 4.366 4.170 0.021 0.000 0.285 83 I C -1.238 174.876 176.117 -0.005 0.000 1.039 83 I CA -0.876 60.420 61.300 -0.007 0.000 1.074 83 I CB 2.738 40.742 38.000 0.008 0.000 1.228 83 I HN -0.235 nan 8.210 nan 0.000 0.436 84 L N 8.463 129.679 121.223 -0.012 0.000 2.287 84 L HA 0.592 4.944 4.340 0.021 0.000 0.287 84 L C -0.877 175.994 176.870 0.001 0.000 1.022 84 L CA -0.326 54.509 54.840 -0.010 0.000 0.814 84 L CB 1.563 43.609 42.059 -0.023 0.000 1.217 84 L HN 0.330 nan 8.230 nan 0.000 0.420 85 V N 5.583 125.503 119.914 0.010 0.000 2.294 85 V HA 0.381 4.514 4.120 0.021 0.000 0.272 85 V C -0.093 176.007 176.094 0.010 0.000 1.027 85 V CA -0.696 61.613 62.300 0.015 0.000 0.823 85 V CB 0.844 32.683 31.823 0.027 0.000 1.030 85 V HN 0.705 nan 8.190 nan 0.000 0.457 86 N N 4.179 122.882 118.700 0.006 0.000 2.508 86 N HA 0.084 4.836 4.740 0.021 0.000 0.253 86 N C 0.725 176.236 175.510 0.002 0.000 1.145 86 N CA 0.120 53.166 53.050 -0.005 0.000 0.973 86 N CB 0.908 39.396 38.487 0.001 0.000 1.305 86 N HN 0.719 nan 8.380 nan 0.000 0.506 87 N N 1.555 120.262 118.700 0.010 0.000 2.516 87 N HA 0.056 4.809 4.740 0.021 0.000 0.197 87 N C 0.136 175.667 175.510 0.034 0.000 1.064 87 N CA -0.110 52.954 53.050 0.024 0.000 0.866 87 N CB 0.259 38.768 38.487 0.036 0.000 1.255 87 N HN 0.392 nan 8.380 nan 0.000 0.447 88 A N -0.327 122.520 122.820 0.044 0.000 2.531 88 A HA 0.542 4.874 4.320 0.021 0.000 0.236 88 A C 0.475 178.083 177.584 0.041 0.000 1.062 88 A CA 0.645 52.718 52.037 0.060 0.000 0.760 88 A CB -0.433 18.628 19.000 0.103 0.000 0.995 88 A HN 0.465 nan 8.150 nan 0.000 0.501 89 G N 0.778 109.611 108.800 0.056 0.000 2.633 89 G HA2 0.526 4.498 3.960 0.021 0.000 0.299 89 G HA3 0.526 4.498 3.960 0.021 0.000 0.299 89 G C -0.691 174.260 174.900 0.085 0.000 1.501 89 G CA -0.174 44.970 45.100 0.074 0.000 0.887 89 G HN 1.359 nan 8.290 nan 0.000 0.561 90 I N -0.887 119.731 120.570 0.080 0.000 3.076 90 I HA 0.970 5.152 4.170 0.021 0.000 0.313 90 I C 0.192 176.308 176.117 -0.002 0.000 1.053 90 I CA -1.041 60.276 61.300 0.028 0.000 1.048 90 I CB 2.485 40.494 38.000 0.016 0.000 1.264 90 I HN 0.589 nan 8.210 nan 0.000 0.498 91 T N 0.034 114.538 114.554 -0.084 0.000 2.893 91 T HA 0.592 4.954 4.350 0.021 0.000 0.293 91 T C -0.275 174.393 174.700 -0.054 0.000 1.027 91 T CA -0.937 61.075 62.100 -0.146 0.000 0.988 91 T CB 1.892 70.589 68.868 -0.285 0.000 1.043 91 T HN 0.651 nan 8.240 nan 0.000 0.461 92 R N 2.415 122.905 120.500 -0.016 0.000 2.644 92 R HA 0.305 4.657 4.340 0.021 0.000 0.271 92 R C -1.146 175.177 176.300 0.039 0.000 1.687 92 R CA -0.592 55.519 56.100 0.017 0.000 1.655 92 R CB 0.383 30.708 30.300 0.042 0.000 1.285 92 R HN 0.715 nan 8.270 nan 0.000 0.643 93 D N 0.528 120.937 120.400 0.014 0.000 2.368 93 D HA 0.526 5.178 4.640 0.021 0.000 0.240 93 D C 0.882 177.216 176.300 0.057 0.000 1.169 93 D CA 0.884 54.905 54.000 0.035 0.000 0.906 93 D CB 1.229 42.032 40.800 0.006 0.000 1.187 93 D HN 0.549 nan 8.370 nan 0.000 0.435 94 G N -0.293 108.554 108.800 0.078 0.000 2.337 94 G HA2 0.106 4.078 3.960 0.021 0.000 0.310 94 G HA3 0.106 4.078 3.960 0.021 0.000 0.310 94 G C -1.042 173.922 174.900 0.107 0.000 1.534 94 G CA -1.096 44.049 45.100 0.076 0.000 0.982 94 G HN 0.397 nan 8.290 nan 0.000 0.672 95 L N 1.565 122.843 121.223 0.091 0.000 2.578 95 L HA 0.096 4.449 4.340 0.021 0.000 0.279 95 L C 1.986 178.942 176.870 0.143 0.000 1.227 95 L CA -0.284 54.625 54.840 0.116 0.000 0.900 95 L CB 0.243 42.349 42.059 0.078 0.000 1.144 95 L HN 0.677 nan 8.230 nan 0.000 0.496 96 F N 3.568 123.552 119.950 0.057 0.000 2.091 96 F HA -0.231 4.307 4.527 0.018 0.000 0.299 96 F C 1.953 177.772 175.800 0.032 0.000 1.103 96 F CA 1.958 59.993 58.000 0.057 0.000 1.228 96 F CB -0.133 38.898 39.000 0.052 0.000 0.984 96 F HN 0.256 nan 8.300 nan 0.000 0.477 97 V N 0.616 120.423 119.914 -0.178 0.000 3.078 97 V HA -0.186 3.947 4.120 0.021 0.000 0.265 97 V C 1.922 177.871 176.094 -0.242 0.000 1.122 97 V CA 1.714 63.830 62.300 -0.307 0.000 1.141 97 V CB -0.649 31.133 31.823 -0.069 0.000 0.735 97 V HN 0.357 nan 8.190 nan 0.000 0.498 98 R N -1.173 119.234 120.500 -0.154 0.000 2.397 98 R HA 0.319 4.671 4.340 0.021 0.000 0.241 98 R C 0.776 177.024 176.300 -0.087 0.000 0.914 98 R CA -0.198 55.846 56.100 -0.094 0.000 1.071 98 R CB 0.274 30.555 30.300 -0.032 0.000 1.116 98 R HN 0.404 nan 8.270 nan 0.000 0.524 99 M N 0.906 120.426 119.600 -0.132 0.000 2.233 99 M HA 0.140 4.632 4.480 0.021 0.000 0.350 99 M C -0.410 175.868 176.300 -0.037 0.000 1.176 99 M CA 0.443 55.723 55.300 -0.033 0.000 1.150 99 M CB 1.119 33.759 32.600 0.067 0.000 1.530 99 M HN -0.048 nan 8.290 nan 0.000 0.459 100 S N 2.635 118.357 115.700 0.036 0.000 2.616 100 S HA 0.125 4.607 4.470 0.021 0.000 0.277 100 S C 0.316 174.967 174.600 0.084 0.000 1.234 100 S CA -0.750 57.472 58.200 0.035 0.000 1.028 100 S CB 1.201 64.427 63.200 0.044 0.000 0.988 100 S HN 0.799 nan 8.310 nan 0.000 0.522 101 D N 1.636 122.068 120.400 0.054 0.000 2.116 101 D HA -0.192 4.460 4.640 0.021 0.000 0.193 101 D C 1.943 178.330 176.300 0.144 0.000 0.998 101 D CA 1.456 55.510 54.000 0.088 0.000 0.836 101 D CB 0.047 40.873 40.800 0.044 0.000 0.951 101 D HN 0.669 nan 8.370 nan 0.000 0.449 102 E N 0.937 121.196 120.200 0.099 0.000 2.208 102 E HA -0.180 4.182 4.350 0.021 0.000 0.193 102 E C 1.020 177.684 176.600 0.108 0.000 0.988 102 E CA 0.969 57.425 56.400 0.092 0.000 0.828 102 E CB -0.234 29.500 29.700 0.057 0.000 0.763 102 E HN 0.260 nan 8.360 nan 0.000 0.478 103 D N 0.046 120.522 120.400 0.126 0.000 2.224 103 D HA -0.093 4.559 4.640 0.021 0.000 0.205 103 D C 1.339 177.752 176.300 0.189 0.000 0.965 103 D CA 0.649 54.728 54.000 0.132 0.000 0.852 103 D CB -0.287 40.589 40.800 0.127 0.000 0.947 103 D HN 0.368 nan 8.370 nan 0.000 0.494 104 W N 1.307 122.636 121.300 0.049 0.000 2.539 104 W HA -0.080 4.594 4.660 0.023 0.000 0.299 104 W C 0.932 177.477 176.519 0.043 0.000 1.165 104 W CA 0.583 57.964 57.345 0.060 0.000 1.400 104 W CB 0.068 29.569 29.460 0.069 0.000 1.123 104 W HN -0.148 nan 8.180 nan 0.000 0.533 105 D N 1.071 121.609 120.400 0.230 0.000 2.117 105 D HA -0.148 4.504 4.640 0.021 0.000 0.197 105 D C 2.278 178.570 176.300 -0.013 0.000 0.987 105 D CA 1.964 56.025 54.000 0.101 0.000 0.829 105 D CB -0.841 40.045 40.800 0.144 0.000 0.961 105 D HN 0.167 nan 8.370 nan 0.000 0.460 106 A N 0.702 123.526 122.820 0.007 0.000 1.898 106 A HA -0.096 4.237 4.320 0.021 0.000 0.216 106 A C 2.537 180.093 177.584 -0.048 0.000 1.181 106 A CA 0.983 53.014 52.037 -0.010 0.000 0.620 106 A CB -0.657 18.351 19.000 0.013 0.000 0.819 106 A HN 0.140 nan 8.150 nan 0.000 0.442 107 V N 0.255 120.120 119.914 -0.082 0.000 2.343 107 V HA -0.228 3.904 4.120 0.021 0.000 0.247 107 V C 2.533 178.513 176.094 -0.191 0.000 1.051 107 V CA 1.632 63.867 62.300 -0.109 0.000 1.036 107 V CB -0.673 31.082 31.823 -0.115 0.000 0.654 107 V HN 0.535 nan 8.190 nan 0.000 0.451 108 L N 0.643 121.680 121.223 -0.309 0.000 2.042 108 L HA -0.183 4.169 4.340 0.021 0.000 0.210 108 L C 2.761 179.531 176.870 -0.167 0.000 1.076 108 L CA 2.604 57.261 54.840 -0.305 0.000 0.749 108 L CB -1.230 40.607 42.059 -0.370 0.000 0.893 108 L HN 0.618 nan 8.230 nan 0.000 0.432 109 T N -3.751 110.738 114.554 -0.108 0.000 2.942 109 T HA -0.056 4.306 4.350 0.021 0.000 0.265 109 T C 1.863 176.530 174.700 -0.056 0.000 1.062 109 T CA 0.756 62.818 62.100 -0.064 0.000 1.139 109 T CB -0.502 68.349 68.868 -0.029 0.000 0.883 109 T HN 0.063 nan 8.240 nan 0.000 0.468 110 V N 2.731 122.614 119.914 -0.053 0.000 2.302 110 V HA -0.091 4.041 4.120 0.021 0.000 0.243 110 V C 2.479 178.538 176.094 -0.058 0.000 1.036 110 V CA 1.757 64.034 62.300 -0.039 0.000 1.020 110 V CB -0.749 31.066 31.823 -0.013 0.000 0.657 110 V HN 0.557 nan 8.190 nan 0.000 0.453 111 N N -0.678 117.978 118.700 -0.073 0.000 2.396 111 N HA -0.069 4.683 4.740 0.021 0.000 0.180 111 N C 1.369 176.802 175.510 -0.128 0.000 1.028 111 N CA 0.818 53.816 53.050 -0.087 0.000 0.893 111 N CB 0.265 38.694 38.487 -0.095 0.000 0.967 111 N HN 0.259 nan 8.380 nan 0.000 0.440 112 L N -0.644 120.490 121.223 -0.148 0.000 2.666 112 L HA 0.071 4.423 4.340 0.021 0.000 0.184 112 L C 2.366 179.121 176.870 -0.193 0.000 1.092 112 L CA 1.082 55.810 54.840 -0.187 0.000 0.857 112 L CB -0.751 41.194 42.059 -0.191 0.000 1.281 112 L HN -0.057 nan 8.230 nan 0.000 0.489 113 T N -1.974 112.502 114.554 -0.131 0.000 2.951 113 T HA -0.104 4.258 4.350 0.021 0.000 0.268 113 T C 2.017 176.725 174.700 0.014 0.000 1.073 113 T CA 1.723 63.790 62.100 -0.054 0.000 1.134 113 T CB -0.336 68.503 68.868 -0.049 0.000 0.884 113 T HN 0.431 nan 8.240 nan 0.000 0.479 114 S N 0.668 116.342 115.700 -0.044 0.000 2.406 114 S HA -0.025 4.458 4.470 0.021 0.000 0.228 114 S C 2.029 176.572 174.600 -0.095 0.000 1.020 114 S CA 0.998 59.165 58.200 -0.056 0.000 0.965 114 S CB -0.875 62.288 63.200 -0.062 0.000 0.798 114 S HN 0.372 nan 8.310 nan 0.000 0.488 115 V N 1.744 121.587 119.914 -0.118 0.000 2.287 115 V HA -0.156 3.976 4.120 0.021 0.000 0.248 115 V C 2.163 178.143 176.094 -0.191 0.000 1.053 115 V CA 2.275 64.488 62.300 -0.146 0.000 1.027 115 V CB -1.230 30.485 31.823 -0.180 0.000 0.646 115 V HN 0.605 nan 8.190 nan 0.000 0.447 116 F N 1.873 121.563 119.950 -0.433 0.000 2.046 116 F HA -0.222 4.314 4.527 0.014 0.000 0.297 116 F C 2.419 178.133 175.800 -0.142 0.000 1.123 116 F CA 2.280 60.034 58.000 -0.410 0.000 1.199 116 F CB -0.694 38.070 39.000 -0.394 0.000 0.972 116 F HN 0.134 nan 8.300 nan 0.000 0.474 117 N N 1.054 119.528 118.700 -0.376 0.000 2.069 117 N HA -0.213 4.540 4.740 0.021 0.000 0.191 117 N C 2.234 177.564 175.510 -0.301 0.000 1.031 117 N CA 1.653 54.443 53.050 -0.433 0.000 0.852 117 N CB -0.728 37.664 38.487 -0.160 0.000 1.018 117 N HN 0.392 nan 8.380 nan 0.000 0.423 118 L N 1.212 122.317 121.223 -0.197 0.000 2.017 118 L HA -0.169 4.183 4.340 0.021 0.000 0.208 118 L C 1.980 178.770 176.870 -0.133 0.000 1.073 118 L CA 1.372 56.119 54.840 -0.155 0.000 0.745 118 L CB -0.646 41.330 42.059 -0.138 0.000 0.894 118 L HN 0.198 nan 8.230 nan 0.000 0.432 119 T N -1.082 113.411 114.554 -0.101 0.000 2.821 119 T HA -0.196 4.166 4.350 0.021 0.000 0.267 119 T C 1.977 176.637 174.700 -0.065 0.000 1.046 119 T CA 0.815 62.904 62.100 -0.018 0.000 1.139 119 T CB -0.214 68.756 68.868 0.169 0.000 0.871 119 T HN 0.254 nan 8.240 nan 0.000 0.454 120 R N 0.781 121.164 120.500 -0.196 0.000 2.105 120 R HA -0.111 4.241 4.340 0.021 0.000 0.239 120 R C 2.294 178.507 176.300 -0.145 0.000 1.135 120 R CA 1.302 57.262 56.100 -0.232 0.000 0.967 120 R CB -0.181 29.807 30.300 -0.521 0.000 0.861 120 R HN 0.257 nan 8.270 nan 0.000 0.442 121 E N 0.291 120.401 120.200 -0.151 0.000 2.153 121 E HA -0.089 4.274 4.350 0.021 0.000 0.194 121 E C 1.623 178.181 176.600 -0.070 0.000 0.988 121 E CA 1.035 57.372 56.400 -0.105 0.000 0.811 121 E CB 0.060 29.686 29.700 -0.123 0.000 0.746 121 E HN 0.336 nan 8.360 nan 0.000 0.466 122 L N -0.623 120.557 121.223 -0.071 0.000 2.638 122 L HA 0.113 4.465 4.340 0.021 0.000 0.232 122 L C 2.079 178.921 176.870 -0.046 0.000 1.099 122 L CA 0.788 55.588 54.840 -0.065 0.000 0.883 122 L CB -0.109 41.903 42.059 -0.078 0.000 1.136 122 L HN 0.178 nan 8.230 nan 0.000 0.492 123 T N -3.304 111.238 114.554 -0.021 0.000 2.770 123 T HA -0.255 4.107 4.350 0.021 0.000 0.263 123 T C 1.871 176.575 174.700 0.008 0.000 1.039 123 T CA 1.493 63.587 62.100 -0.010 0.000 1.142 123 T CB -0.443 68.425 68.868 0.001 0.000 0.868 123 T HN 0.340 nan 8.240 nan 0.000 0.435 124 H N 3.753 122.795 119.070 -0.046 0.000 2.321 124 H HA -0.010 4.558 4.556 0.020 0.000 0.295 124 H C -0.744 174.560 175.328 -0.039 0.000 1.102 124 H CA 2.064 58.088 56.048 -0.040 0.000 1.266 124 H CB -1.410 28.327 29.762 -0.040 0.000 1.363 124 H HN 0.340 nan 8.280 nan 0.000 0.492 125 P HA -0.155 nan 4.420 nan 0.000 0.216 125 P C 1.684 178.853 177.300 -0.218 0.000 1.150 125 P CA 1.931 64.827 63.100 -0.340 0.000 0.837 125 P CB -0.136 31.453 31.700 -0.184 0.000 0.786 126 M N -2.518 117.000 119.600 -0.137 0.000 2.254 126 M HA -0.056 4.436 4.480 0.021 0.000 0.265 126 M C 2.094 178.344 176.300 -0.083 0.000 1.066 126 M CA 1.581 56.825 55.300 -0.093 0.000 1.123 126 M CB -0.545 32.016 32.600 -0.065 0.000 1.388 126 M HN -0.051 nan 8.290 nan 0.000 0.425 127 M N -0.671 118.879 119.600 -0.082 0.000 2.132 127 M HA -0.162 4.331 4.480 0.021 0.000 0.263 127 M C 2.158 178.419 176.300 -0.065 0.000 1.065 127 M CA 1.412 56.682 55.300 -0.050 0.000 1.122 127 M CB -0.441 32.159 32.600 0.001 0.000 1.365 127 M HN 0.148 nan 8.290 nan 0.000 0.411 128 R N 0.365 120.784 120.500 -0.135 0.000 2.096 128 R HA -0.066 4.286 4.340 0.021 0.000 0.235 128 R C 2.021 178.270 176.300 -0.086 0.000 1.127 128 R CA 1.270 57.298 56.100 -0.120 0.000 0.968 128 R CB -0.508 29.665 30.300 -0.212 0.000 0.861 128 R HN 0.479 nan 8.270 nan 0.000 0.440 129 R N 0.083 120.528 120.500 -0.093 0.000 2.236 129 R HA 0.118 4.470 4.340 0.021 0.000 0.208 129 R C 0.394 176.666 176.300 -0.046 0.000 1.036 129 R CA -0.059 56.002 56.100 -0.065 0.000 1.001 129 R CB 0.031 30.291 30.300 -0.067 0.000 0.896 129 R HN 0.140 nan 8.270 nan 0.000 0.464 130 R N 0.528 121.000 120.500 -0.046 0.000 3.531 130 R HA -0.185 4.168 4.340 0.021 0.000 0.280 130 R C -0.944 175.338 176.300 -0.029 0.000 1.130 130 R CA 0.849 56.929 56.100 -0.032 0.000 0.757 130 R CB -1.969 28.317 30.300 -0.023 0.000 1.218 130 R HN 0.377 nan 8.270 nan 0.000 0.454 131 N N -0.919 117.760 118.700 -0.035 0.000 2.554 131 N HA 0.539 5.292 4.740 0.021 0.000 0.271 131 N C -0.988 174.500 175.510 -0.036 0.000 1.081 131 N CA 0.232 53.264 53.050 -0.031 0.000 0.994 131 N CB 2.085 40.555 38.487 -0.028 0.000 1.641 131 N HN 0.269 nan 8.380 nan 0.000 0.511 132 G N 1.701 110.480 108.800 -0.033 0.000 2.519 132 G HA2 0.504 4.476 3.960 0.021 0.000 0.292 132 G HA3 0.504 4.476 3.960 0.021 0.000 0.292 132 G C -1.991 172.889 174.900 -0.035 0.000 1.507 132 G CA -0.802 44.276 45.100 -0.036 0.000 0.806 132 G HN 0.403 nan 8.290 nan 0.000 0.523 133 R N 0.549 121.030 120.500 -0.033 0.000 2.500 133 R HA 0.403 4.755 4.340 0.021 0.000 0.299 133 R C -1.120 175.163 176.300 -0.028 0.000 1.038 133 R CA -0.626 55.455 56.100 -0.033 0.000 0.903 133 R CB 1.741 32.023 30.300 -0.029 0.000 1.177 133 R HN 0.481 nan 8.270 nan 0.000 0.455 134 I N 4.522 125.074 120.570 -0.031 0.000 2.321 134 I HA 0.427 4.609 4.170 0.021 0.000 0.291 134 I C 0.151 176.258 176.117 -0.017 0.000 0.998 134 I CA -0.279 61.010 61.300 -0.019 0.000 1.227 134 I CB 1.183 39.172 38.000 -0.018 0.000 1.368 134 I HN 0.360 nan 8.210 nan 0.000 0.466 135 I N 6.597 127.164 120.570 -0.004 0.000 2.439 135 I HA 0.337 4.520 4.170 0.021 0.000 0.285 135 I C -0.864 175.257 176.117 0.006 0.000 1.021 135 I CA -0.682 60.615 61.300 -0.005 0.000 1.091 135 I CB 1.340 39.337 38.000 -0.005 0.000 1.242 135 I HN 0.500 nan 8.210 nan 0.000 0.439 136 N N 7.057 125.760 118.700 0.005 0.000 2.408 136 N HA 0.415 5.167 4.740 0.021 0.000 0.280 136 N C -0.579 174.926 175.510 -0.009 0.000 1.002 136 N CA -0.599 52.459 53.050 0.013 0.000 0.907 136 N CB 2.562 41.076 38.487 0.045 0.000 1.161 136 N HN 0.379 nan 8.380 nan 0.000 0.488 137 I N 1.712 122.276 120.570 -0.010 0.000 2.294 137 I HA 0.076 4.258 4.170 0.021 0.000 0.295 137 I C 1.537 177.630 176.117 -0.040 0.000 1.098 137 I CA 0.155 61.443 61.300 -0.020 0.000 1.277 137 I CB -0.344 37.655 38.000 -0.003 0.000 1.434 137 I HN 0.425 nan 8.210 nan 0.000 0.498 138 T N 4.162 118.677 114.554 -0.064 0.000 3.440 138 T HA 0.429 4.791 4.350 0.021 0.000 0.308 138 T C 0.161 174.802 174.700 -0.098 0.000 1.249 138 T CA -0.125 61.916 62.100 -0.099 0.000 0.903 138 T CB 0.961 69.768 68.868 -0.102 0.000 2.240 138 T HN 0.616 nan 8.240 nan 0.000 0.546 139 S N -1.320 114.316 115.700 -0.107 0.000 2.543 139 S HA 0.313 4.796 4.470 0.021 0.000 0.274 139 S C 0.714 175.304 174.600 -0.017 0.000 1.149 139 S CA -0.269 57.894 58.200 -0.062 0.000 0.866 139 S CB 0.737 63.921 63.200 -0.026 0.000 1.111 139 S HN 0.708 nan 8.310 nan 0.000 0.457 140 I N 3.801 124.390 120.570 0.032 0.000 2.121 140 I HA -0.225 3.957 4.170 0.021 0.000 0.243 140 I C 2.168 178.347 176.117 0.104 0.000 1.047 140 I CA 2.859 64.236 61.300 0.128 0.000 1.308 140 I CB -0.155 37.931 38.000 0.143 0.000 1.015 140 I HN 0.745 nan 8.210 nan 0.000 0.410 141 V N -0.666 119.295 119.914 0.078 0.000 2.867 141 V HA -0.094 4.038 4.120 0.021 0.000 0.260 141 V C 2.218 178.339 176.094 0.044 0.000 1.099 141 V CA 1.657 64.016 62.300 0.099 0.000 1.122 141 V CB -1.876 30.043 31.823 0.160 0.000 0.708 141 V HN 0.516 nan 8.190 nan 0.000 0.490 142 G N -0.303 108.491 108.800 -0.010 0.000 2.484 142 G HA2 -0.040 3.933 3.960 0.021 0.000 0.218 142 G HA3 -0.040 3.933 3.960 0.021 0.000 0.218 142 G C 1.346 176.250 174.900 0.007 0.000 1.130 142 G CA 1.173 46.244 45.100 -0.047 0.000 0.784 142 G HN 0.506 nan 8.290 nan 0.000 0.543 143 V N 0.727 120.673 119.914 0.054 0.000 2.788 143 V HA -0.022 4.111 4.120 0.021 0.000 0.241 143 V C 3.068 179.194 176.094 0.053 0.000 1.083 143 V CA 2.027 64.370 62.300 0.072 0.000 1.103 143 V CB 0.064 31.973 31.823 0.145 0.000 0.800 143 V HN 0.539 nan 8.190 nan 0.000 0.476 144 T N -1.835 112.757 114.554 0.063 0.000 2.978 144 T HA 0.340 4.702 4.350 0.021 0.000 0.262 144 T C 1.169 175.902 174.700 0.054 0.000 1.063 144 T CA 0.869 63.002 62.100 0.055 0.000 1.140 144 T CB 0.001 68.912 68.868 0.072 0.000 0.886 144 T HN 1.231 nan 8.240 nan 0.000 0.470 145 G N 0.842 109.679 108.800 0.062 0.000 2.733 145 G HA2 0.066 4.038 3.960 0.021 0.000 0.686 145 G HA3 0.066 4.038 3.960 0.021 0.000 0.686 145 G C -0.864 174.091 174.900 0.093 0.000 1.373 145 G CA -0.376 44.763 45.100 0.065 0.000 0.838 145 G HN 0.884 nan 8.290 nan 0.000 0.588 146 N N 0.280 119.042 118.700 0.103 0.000 2.521 146 N HA 0.655 5.407 4.740 0.021 0.000 0.269 146 N C -2.717 172.861 175.510 0.113 0.000 1.079 146 N CA -0.765 52.360 53.050 0.125 0.000 0.980 146 N CB 2.448 41.044 38.487 0.181 0.000 1.667 146 N HN 0.527 nan 8.380 nan 0.000 0.498 147 P HA 0.305 nan 4.420 nan 0.000 0.274 147 P C 0.557 177.920 177.300 0.105 0.000 1.237 147 P CA 0.360 63.515 63.100 0.092 0.000 0.793 147 P CB 0.647 32.390 31.700 0.073 0.000 0.977 148 G N 0.857 109.727 108.800 0.116 0.000 2.155 148 G HA2 -0.283 3.689 3.960 0.021 0.000 0.257 148 G HA3 -0.283 3.689 3.960 0.021 0.000 0.257 148 G C 0.374 175.352 174.900 0.130 0.000 0.983 148 G CA 0.265 45.436 45.100 0.118 0.000 0.676 148 G HN 0.635 nan 8.290 nan 0.000 0.528 149 Q N -1.271 118.620 119.800 0.151 0.000 2.063 149 Q HA 0.574 4.926 4.340 0.021 0.000 0.245 149 Q C 2.018 178.137 176.000 0.198 0.000 0.828 149 Q CA 0.347 56.256 55.803 0.177 0.000 1.089 149 Q CB 0.708 29.563 28.738 0.194 0.000 1.232 149 Q HN 0.602 nan 8.270 nan 0.000 0.445 150 A N 1.775 124.720 122.820 0.208 0.000 1.958 150 A HA -0.294 4.038 4.320 0.021 0.000 0.221 150 A C 1.865 179.624 177.584 0.292 0.000 1.178 150 A CA 2.313 54.482 52.037 0.221 0.000 0.642 150 A CB -0.396 18.725 19.000 0.201 0.000 0.816 150 A HN 0.578 nan 8.150 nan 0.000 0.453 151 N N -1.477 117.395 118.700 0.287 0.000 2.135 151 N HA -0.186 4.566 4.740 0.021 0.000 0.186 151 N C 1.688 177.132 175.510 -0.112 0.000 1.027 151 N CA 1.827 54.867 53.050 -0.017 0.000 0.849 151 N CB -0.967 37.551 38.487 0.053 0.000 1.002 151 N HN 0.491 nan 8.380 nan 0.000 0.425 152 Y N 1.282 121.531 120.300 -0.084 0.000 2.145 152 Y HA -0.138 4.422 4.550 0.016 0.000 0.286 152 Y C 2.445 178.301 175.900 -0.074 0.000 1.145 152 Y CA 1.019 59.068 58.100 -0.085 0.000 1.148 152 Y CB -0.704 37.733 38.460 -0.038 0.000 0.981 152 Y HN 0.172 nan 8.280 nan 0.000 0.507 153 C N 0.045 119.344 119.300 -0.001 0.000 2.413 153 C HA -0.183 4.289 4.460 0.021 0.000 0.276 153 C C 3.058 177.989 174.990 -0.098 0.000 1.248 153 C CA 1.177 60.158 59.018 -0.061 0.000 1.742 153 C CB -1.796 25.969 27.740 0.042 0.000 2.017 153 C HN 0.724 nan 8.230 nan 0.000 0.481 154 A N 1.189 123.967 122.820 -0.069 0.000 1.883 154 A HA -0.223 4.109 4.320 0.021 0.000 0.217 154 A C 2.335 179.821 177.584 -0.164 0.000 1.186 154 A CA 2.769 54.761 52.037 -0.075 0.000 0.624 154 A CB -1.007 17.959 19.000 -0.055 0.000 0.822 154 A HN 0.722 nan 8.150 nan 0.000 0.444 155 S N -0.754 114.788 115.700 -0.263 0.000 2.368 155 S HA -0.123 4.359 4.470 0.021 0.000 0.224 155 S C 1.825 176.273 174.600 -0.254 0.000 1.029 155 S CA 1.383 59.420 58.200 -0.270 0.000 0.988 155 S CB -0.208 62.817 63.200 -0.292 0.000 0.838 155 S HN 0.418 nan 8.310 nan 0.000 0.462 156 K N 1.726 121.919 120.400 -0.345 0.000 2.228 156 K HA 0.333 4.666 4.320 0.021 0.000 0.202 156 K C 2.382 178.884 176.600 -0.163 0.000 1.051 156 K CA 1.062 57.164 56.287 -0.309 0.000 0.960 156 K CB -1.032 31.179 32.500 -0.481 0.000 0.743 156 K HN 0.510 nan 8.250 nan 0.000 0.458 157 A N 1.031 123.776 122.820 -0.124 0.000 1.897 157 A HA -0.009 4.323 4.320 0.021 0.000 0.215 157 A C 2.457 180.022 177.584 -0.032 0.000 1.181 157 A CA 1.816 53.819 52.037 -0.056 0.000 0.620 157 A CB -1.050 17.931 19.000 -0.031 0.000 0.821 157 A HN 0.329 nan 8.150 nan 0.000 0.443 158 G N -0.014 108.761 108.800 -0.042 0.000 2.442 158 G HA2 -0.183 3.789 3.960 0.021 0.000 0.219 158 G HA3 -0.183 3.789 3.960 0.021 0.000 0.219 158 G C 1.514 176.435 174.900 0.035 0.000 1.141 158 G CA 1.229 46.323 45.100 -0.010 0.000 0.763 158 G HN 0.570 nan 8.290 nan 0.000 0.554 159 L N 0.467 121.691 121.223 0.002 0.000 2.131 159 L HA 0.101 4.453 4.340 0.021 0.000 0.210 159 L C 2.555 179.492 176.870 0.111 0.000 1.092 159 L CA 1.261 56.145 54.840 0.073 0.000 0.759 159 L CB -0.175 41.876 42.059 -0.013 0.000 0.903 159 L HN 0.269 nan 8.230 nan 0.000 0.435 160 I N -0.542 120.047 120.570 0.033 0.000 2.252 160 I HA -0.153 4.029 4.170 0.021 0.000 0.245 160 I C 2.510 178.643 176.117 0.026 0.000 1.102 160 I CA 1.150 62.459 61.300 0.015 0.000 1.385 160 I CB -1.173 36.821 38.000 -0.010 0.000 1.064 160 I HN 0.396 nan 8.210 nan 0.000 0.414 161 G N 0.922 109.747 108.800 0.042 0.000 2.418 161 G HA2 -0.313 3.659 3.960 0.021 0.000 0.217 161 G HA3 -0.313 3.659 3.960 0.021 0.000 0.217 161 G C 1.603 176.544 174.900 0.068 0.000 1.158 161 G CA 0.488 45.613 45.100 0.041 0.000 0.771 161 G HN 0.310 nan 8.290 nan 0.000 0.545 162 F N 2.763 122.700 119.950 -0.021 0.000 2.063 162 F HA -0.221 4.322 4.527 0.028 0.000 0.298 162 F C 2.847 178.645 175.800 -0.003 0.000 1.109 162 F CA 2.093 60.090 58.000 -0.006 0.000 1.212 162 F CB -0.521 38.479 39.000 0.001 0.000 0.973 162 F HN 0.185 nan 8.300 nan 0.000 0.480 163 S N 0.096 115.681 115.700 -0.192 0.000 2.368 163 S HA -0.167 4.315 4.470 0.021 0.000 0.224 163 S C 1.880 176.340 174.600 -0.233 0.000 1.029 163 S CA 1.316 59.339 58.200 -0.294 0.000 0.988 163 S CB -0.347 62.793 63.200 -0.099 0.000 0.838 163 S HN 0.398 nan 8.310 nan 0.000 0.462 164 K N 1.308 121.627 120.400 -0.135 0.000 2.002 164 K HA -0.078 4.254 4.320 0.021 0.000 0.209 164 K C 2.623 179.153 176.600 -0.117 0.000 1.048 164 K CA 1.446 57.673 56.287 -0.101 0.000 0.930 164 K CB -0.396 32.070 32.500 -0.056 0.000 0.714 164 K HN 0.283 nan 8.250 nan 0.000 0.438 165 S N 1.087 116.714 115.700 -0.121 0.000 2.353 165 S HA -0.165 4.317 4.470 0.021 0.000 0.222 165 S C 1.977 176.485 174.600 -0.153 0.000 1.035 165 S CA 1.214 59.350 58.200 -0.106 0.000 1.025 165 S CB -0.297 62.863 63.200 -0.067 0.000 0.902 165 S HN 0.242 nan 8.310 nan 0.000 0.440 166 L N 2.007 123.063 121.223 -0.278 0.000 2.012 166 L HA 0.060 4.413 4.340 0.021 0.000 0.210 166 L C 2.598 179.356 176.870 -0.186 0.000 1.073 166 L CA 2.160 56.831 54.840 -0.282 0.000 0.748 166 L CB -1.369 40.379 42.059 -0.518 0.000 0.891 166 L HN 0.372 nan 8.230 nan 0.000 0.431 167 A N -1.110 121.601 122.820 -0.183 0.000 1.903 167 A HA -0.331 4.002 4.320 0.021 0.000 0.219 167 A C 2.206 179.731 177.584 -0.098 0.000 1.191 167 A CA 2.224 54.184 52.037 -0.128 0.000 0.638 167 A CB -0.699 18.229 19.000 -0.119 0.000 0.823 167 A HN 0.685 nan 8.150 nan 0.000 0.451 168 Q N -1.060 118.685 119.800 -0.091 0.000 2.124 168 Q HA -0.201 4.151 4.340 0.021 0.000 0.202 168 Q C 2.078 178.046 176.000 -0.054 0.000 0.977 168 Q CA 1.548 57.311 55.803 -0.067 0.000 0.850 168 Q CB -0.162 28.541 28.738 -0.058 0.000 0.901 168 Q HN 0.800 nan 8.270 nan 0.000 0.429 169 E N 0.483 120.648 120.200 -0.059 0.000 2.077 169 E HA -0.161 4.202 4.350 0.021 0.000 0.193 169 E C 1.687 178.266 176.600 -0.035 0.000 0.989 169 E CA 1.266 57.641 56.400 -0.042 0.000 0.800 169 E CB 0.067 29.742 29.700 -0.041 0.000 0.746 169 E HN 0.488 nan 8.360 nan 0.000 0.452 170 I N -3.773 116.769 120.570 -0.046 0.000 4.009 170 I HA 0.405 4.587 4.170 0.021 0.000 0.331 170 I C 1.630 177.725 176.117 -0.036 0.000 1.462 170 I CA -0.058 61.221 61.300 -0.036 0.000 1.117 170 I CB 0.614 38.592 38.000 -0.038 0.000 1.091 170 I HN -0.107 nan 8.210 nan 0.000 0.410 171 A N 2.210 125.006 122.820 -0.041 0.000 1.933 171 A HA -0.193 4.140 4.320 0.021 0.000 0.218 171 A C 2.546 180.119 177.584 -0.019 0.000 1.175 171 A CA 2.306 54.320 52.037 -0.038 0.000 0.628 171 A CB -0.792 18.179 19.000 -0.049 0.000 0.814 171 A HN 0.691 nan 8.150 nan 0.000 0.444 172 S N -0.095 115.597 115.700 -0.014 0.000 2.423 172 S HA -0.093 4.389 4.470 0.021 0.000 0.231 172 S C 1.415 176.014 174.600 -0.002 0.000 1.014 172 S CA 0.783 58.982 58.200 -0.003 0.000 0.965 172 S CB -0.298 62.900 63.200 -0.002 0.000 0.785 172 S HN 0.592 nan 8.310 nan 0.000 0.495 173 R N 1.809 122.304 120.500 -0.008 0.000 2.568 173 R HA 0.273 4.625 4.340 0.021 0.000 0.288 173 R C -0.359 175.933 176.300 -0.015 0.000 1.077 173 R CA -0.058 56.036 56.100 -0.010 0.000 1.102 173 R CB -0.791 29.503 30.300 -0.010 0.000 1.278 173 R HN 0.388 nan 8.270 nan 0.000 0.560 174 N N 0.196 118.889 118.700 -0.011 0.000 2.725 174 N HA -0.135 4.617 4.740 0.021 0.000 0.249 174 N C -0.741 174.756 175.510 -0.022 0.000 1.103 174 N CA 0.896 53.940 53.050 -0.011 0.000 0.707 174 N CB -1.379 37.103 38.487 -0.008 0.000 1.043 174 N HN 0.057 nan 8.380 nan 0.000 0.553 175 V N 0.853 120.749 119.914 -0.029 0.000 2.357 175 V HA 0.395 4.527 4.120 0.021 0.000 0.284 175 V C 0.919 176.985 176.094 -0.047 0.000 1.018 175 V CA -0.618 61.659 62.300 -0.038 0.000 0.841 175 V CB 1.787 33.586 31.823 -0.041 0.000 0.991 175 V HN 0.344 nan 8.190 nan 0.000 0.437 176 T N 2.100 116.624 114.554 -0.049 0.000 2.922 176 T HA 0.712 5.074 4.350 0.021 0.000 0.285 176 T C -0.494 174.166 174.700 -0.066 0.000 1.005 176 T CA -0.660 61.404 62.100 -0.060 0.000 1.061 176 T CB 1.843 70.675 68.868 -0.059 0.000 1.007 176 T HN 0.855 nan 8.240 nan 0.000 0.502 177 V N 2.963 122.830 119.914 -0.079 0.000 2.569 177 V HA 0.668 4.801 4.120 0.021 0.000 0.301 177 V C -1.670 174.377 176.094 -0.077 0.000 1.044 177 V CA -0.681 61.569 62.300 -0.082 0.000 0.874 177 V CB 1.469 33.222 31.823 -0.117 0.000 1.002 177 V HN 1.056 nan 8.190 nan 0.000 0.424 178 N N 4.064 122.730 118.700 -0.057 0.000 2.455 178 N HA 0.664 5.417 4.740 0.021 0.000 0.278 178 N C -1.531 173.957 175.510 -0.036 0.000 1.291 178 N CA -0.269 52.753 53.050 -0.046 0.000 0.780 178 N CB 2.238 40.702 38.487 -0.038 0.000 1.520 178 N HN 0.728 nan 8.380 nan 0.000 0.486 179 C N 0.881 120.156 119.300 -0.042 0.000 2.561 179 C HA 0.633 5.105 4.460 0.021 0.000 0.319 179 C C 0.180 175.129 174.990 -0.069 0.000 1.198 179 C CA -0.600 58.389 59.018 -0.049 0.000 1.665 179 C CB 0.725 28.430 27.740 -0.060 0.000 2.258 179 C HN 0.568 nan 8.230 nan 0.000 0.493 180 I N 2.292 122.823 120.570 -0.066 0.000 2.377 180 I HA 0.518 4.701 4.170 0.021 0.000 0.293 180 I C 0.358 176.403 176.117 -0.120 0.000 0.987 180 I CA -0.007 61.243 61.300 -0.083 0.000 1.185 180 I CB 1.388 39.367 38.000 -0.036 0.000 1.341 180 I HN 0.781 nan 8.210 nan 0.000 0.455 181 A N 8.436 131.135 122.820 -0.201 0.000 2.540 181 A HA 0.638 4.970 4.320 0.021 0.000 0.340 181 A C -2.569 174.980 177.584 -0.058 0.000 1.424 181 A CA -1.555 50.374 52.037 -0.180 0.000 0.940 181 A CB -0.356 18.422 19.000 -0.370 0.000 1.149 181 A HN 0.306 nan 8.150 nan 0.000 0.505 182 P HA 0.239 nan 4.420 nan 0.000 0.271 182 P C 0.980 178.273 177.300 -0.012 0.000 1.216 182 P CA 0.280 63.372 63.100 -0.012 0.000 0.776 182 P CB 1.217 32.899 31.700 -0.030 0.000 0.881 183 G N 1.786 110.609 108.800 0.038 0.000 3.048 183 G HA2 0.193 4.166 3.960 0.021 0.000 0.151 183 G HA3 0.193 4.166 3.960 0.021 0.000 0.151 183 G C -0.802 174.062 174.900 -0.061 0.000 1.803 183 G CA -0.296 44.851 45.100 0.080 0.000 1.047 183 G HN 0.386 nan 8.290 nan 0.000 0.513 184 F N 0.590 120.567 119.950 0.045 0.000 2.415 184 F HA 0.522 5.062 4.527 0.022 0.000 0.348 184 F C -0.015 175.801 175.800 0.027 0.000 1.119 184 F CA -0.581 57.440 58.000 0.035 0.000 1.069 184 F CB 1.782 40.799 39.000 0.028 0.000 1.124 184 F HN -0.088 nan 8.300 nan 0.000 0.472 185 I N 2.450 123.089 120.570 0.115 0.000 2.582 185 I HA 0.278 4.460 4.170 0.021 0.000 0.292 185 I C 0.125 176.280 176.117 0.064 0.000 1.066 185 I CA -1.049 60.291 61.300 0.067 0.000 1.053 185 I CB 1.627 39.639 38.000 0.020 0.000 1.241 185 I HN 0.614 nan 8.210 nan 0.000 0.421 196 K N 0.149 120.538 120.400 -0.017 0.000 2.485 196 K HA 0.165 4.498 4.320 0.021 0.000 0.200 196 K C 1.716 178.298 176.600 -0.029 0.000 1.344 196 K CA 0.141 56.416 56.287 -0.019 0.000 0.948 196 K CB 0.420 32.912 32.500 -0.013 0.000 1.454 196 K HN -0.100 nan 8.250 nan 0.000 0.502 197 Q N 1.801 121.585 119.800 -0.028 0.000 1.975 197 Q HA -0.202 4.150 4.340 0.021 0.000 0.205 197 Q C 1.983 177.942 176.000 -0.068 0.000 0.990 197 Q CA 1.829 57.608 55.803 -0.041 0.000 0.845 197 Q CB -0.236 28.488 28.738 -0.024 0.000 0.913 197 Q HN 0.040 nan 8.270 nan 0.000 0.420 198 K N 0.964 121.332 120.400 -0.053 0.000 2.071 198 K HA -0.236 4.097 4.320 0.021 0.000 0.217 198 K C 1.166 177.719 176.600 -0.079 0.000 1.054 198 K CA 2.150 58.400 56.287 -0.061 0.000 0.937 198 K CB -0.129 32.353 32.500 -0.030 0.000 0.719 198 K HN 0.197 nan 8.250 nan 0.000 0.454 199 D N -1.006 119.360 120.400 -0.058 0.000 2.339 199 D HA 0.094 4.747 4.640 0.021 0.000 0.217 199 D C 1.380 177.644 176.300 -0.061 0.000 1.050 199 D CA 0.772 54.741 54.000 -0.053 0.000 0.856 199 D CB 0.365 41.145 40.800 -0.033 0.000 0.922 199 D HN 0.380 nan 8.370 nan 0.000 0.518 200 A N 0.846 123.622 122.820 -0.073 0.000 1.872 200 A HA -0.067 4.265 4.320 0.021 0.000 0.214 200 A C 2.216 179.729 177.584 -0.117 0.000 1.187 200 A CA 0.578 52.568 52.037 -0.079 0.000 0.614 200 A CB -0.485 18.473 19.000 -0.070 0.000 0.826 200 A HN 0.096 nan 8.150 nan 0.000 0.442 201 I N -1.248 119.210 120.570 -0.186 0.000 2.069 201 I HA -0.332 3.851 4.170 0.021 0.000 0.237 201 I C 2.608 178.611 176.117 -0.190 0.000 1.053 201 I CA 2.126 63.247 61.300 -0.299 0.000 1.311 201 I CB -0.318 37.368 38.000 -0.524 0.000 1.030 201 I HN 0.344 nan 8.210 nan 0.000 0.398 202 M N 1.091 120.610 119.600 -0.135 0.000 2.192 202 M HA -0.175 4.318 4.480 0.021 0.000 0.259 202 M C 1.957 178.225 176.300 -0.053 0.000 1.071 202 M CA 2.003 57.260 55.300 -0.072 0.000 1.082 202 M CB -0.869 31.702 32.600 -0.049 0.000 1.373 202 M HN 0.294 nan 8.290 nan 0.000 0.408 203 G N -0.833 107.932 108.800 -0.058 0.000 2.471 203 G HA2 -0.177 3.796 3.960 0.021 0.000 0.219 203 G HA3 -0.177 3.796 3.960 0.021 0.000 0.219 203 G C 1.301 176.179 174.900 -0.037 0.000 1.125 203 G CA 0.732 45.807 45.100 -0.041 0.000 0.775 203 G HN 0.490 nan 8.290 nan 0.000 0.548 204 N N 0.065 118.735 118.700 -0.050 0.000 2.236 204 N HA 0.169 4.921 4.740 0.021 0.000 0.196 204 N C 0.047 175.546 175.510 -0.018 0.000 1.114 204 N CA -0.011 53.018 53.050 -0.035 0.000 0.859 204 N CB 0.780 39.240 38.487 -0.044 0.000 0.982 204 N HN 0.265 nan 8.380 nan 0.000 0.493 205 I N 1.840 122.400 120.570 -0.018 0.000 2.306 205 I HA 0.220 4.402 4.170 0.021 0.000 0.288 205 I C -1.546 174.573 176.117 0.003 0.000 1.036 205 I CA -1.858 59.445 61.300 0.005 0.000 1.221 205 I CB 1.710 39.719 38.000 0.015 0.000 1.385 205 I HN -0.330 nan 8.210 nan 0.000 0.472 206 P HA -0.127 nan 4.420 nan 0.000 0.221 206 P C 1.602 178.905 177.300 0.005 0.000 1.145 206 P CA 1.311 64.413 63.100 0.003 0.000 0.795 206 P CB 0.225 31.927 31.700 0.003 0.000 0.775 207 M N -1.073 118.533 119.600 0.010 0.000 2.506 207 M HA 0.009 4.501 4.480 0.021 0.000 0.260 207 M C 0.173 176.479 176.300 0.009 0.000 1.104 207 M CA 0.868 56.175 55.300 0.011 0.000 1.112 207 M CB -0.231 32.379 32.600 0.017 0.000 1.401 207 M HN -0.208 nan 8.290 nan 0.000 0.473 208 K N 1.095 121.500 120.400 0.008 0.000 3.129 208 K HA -0.212 4.120 4.320 0.021 0.000 0.273 208 K C -0.347 176.258 176.600 0.007 0.000 1.123 208 K CA 0.892 57.181 56.287 0.003 0.000 0.800 208 K CB -2.289 30.211 32.500 0.000 0.000 1.238 208 K HN 0.631 nan 8.250 nan 0.000 0.492 209 R N -1.424 119.085 120.500 0.015 0.000 2.739 209 R HA 0.537 4.890 4.340 0.021 0.000 0.271 209 R C -0.450 175.871 176.300 0.036 0.000 1.010 209 R CA -1.205 54.907 56.100 0.021 0.000 0.897 209 R CB 0.934 31.245 30.300 0.019 0.000 1.236 209 R HN -0.125 nan 8.270 nan 0.000 0.466 210 M N 1.080 120.704 119.600 0.041 0.000 2.202 210 M HA 0.288 4.780 4.480 0.021 0.000 0.316 210 M C 0.682 177.019 176.300 0.061 0.000 1.138 210 M CA 0.031 55.370 55.300 0.065 0.000 1.151 210 M CB 1.081 33.718 32.600 0.061 0.000 1.422 210 M HN 0.914 nan 8.290 nan 0.000 0.471 211 G N 0.894 109.740 108.800 0.076 0.000 2.400 211 G HA2 0.557 4.529 3.960 0.021 0.000 0.301 211 G HA3 0.557 4.529 3.960 0.021 0.000 0.301 211 G C -0.536 174.389 174.900 0.043 0.000 1.154 211 G CA -0.553 44.581 45.100 0.056 0.000 0.852 211 G HN 0.683 nan 8.290 nan 0.000 0.511 212 V N 0.303 120.235 119.914 0.031 0.000 2.850 212 V HA 0.810 4.942 4.120 0.021 0.000 0.315 212 V C 1.390 177.496 176.094 0.020 0.000 1.064 212 V CA 0.023 62.337 62.300 0.024 0.000 0.979 212 V CB 1.424 33.258 31.823 0.020 0.000 1.039 212 V HN 0.859 nan 8.190 nan 0.000 0.452 213 G N 0.932 109.742 108.800 0.017 0.000 2.485 213 G HA2 -0.174 3.799 3.960 0.021 0.000 0.221 213 G HA3 -0.174 3.799 3.960 0.021 0.000 0.221 213 G C 1.357 176.265 174.900 0.015 0.000 1.115 213 G CA 1.255 46.364 45.100 0.015 0.000 0.751 213 G HN 1.494 nan 8.290 nan 0.000 0.567 214 A N 0.790 123.618 122.820 0.014 0.000 2.014 214 A HA 0.023 4.355 4.320 0.021 0.000 0.218 214 A C 2.037 179.625 177.584 0.007 0.000 1.163 214 A CA 1.816 53.860 52.037 0.011 0.000 0.652 214 A CB -0.181 18.825 19.000 0.010 0.000 0.808 214 A HN 0.277 nan 8.150 nan 0.000 0.449 215 D N 0.275 120.680 120.400 0.008 0.000 2.117 215 D HA -0.116 4.537 4.640 0.021 0.000 0.198 215 D C 1.809 178.112 176.300 0.005 0.000 0.982 215 D CA 0.980 54.983 54.000 0.005 0.000 0.828 215 D CB -0.216 40.592 40.800 0.012 0.000 0.967 215 D HN 0.343 nan 8.370 nan 0.000 0.464 216 I N 1.496 122.071 120.570 0.010 0.000 2.233 216 I HA -0.124 4.058 4.170 0.021 0.000 0.243 216 I C 2.581 178.706 176.117 0.013 0.000 1.093 216 I CA 0.442 61.748 61.300 0.010 0.000 1.380 216 I CB -1.557 36.449 38.000 0.009 0.000 1.067 216 I HN -0.134 nan 8.210 nan 0.000 0.413 217 A N 1.213 124.042 122.820 0.014 0.000 1.892 217 A HA -0.226 4.107 4.320 0.021 0.000 0.218 217 A C 2.579 180.172 177.584 0.015 0.000 1.188 217 A CA 2.569 54.617 52.037 0.019 0.000 0.631 217 A CB -0.995 18.018 19.000 0.021 0.000 0.822 217 A HN 0.430 nan 8.150 nan 0.000 0.447 218 A N -0.363 122.458 122.820 0.002 0.000 1.908 218 A HA 0.116 4.449 4.320 0.021 0.000 0.218 218 A C 2.495 180.079 177.584 0.000 0.000 1.181 218 A CA 2.256 54.283 52.037 -0.016 0.000 0.627 218 A CB -0.997 17.978 19.000 -0.040 0.000 0.818 218 A HN 1.177 nan 8.150 nan 0.000 0.445 219 A N -0.771 122.060 122.820 0.018 0.000 1.969 219 A HA 0.071 4.404 4.320 0.021 0.000 0.218 219 A C 2.207 179.842 177.584 0.085 0.000 1.169 219 A CA 1.578 53.654 52.037 0.065 0.000 0.635 219 A CB -0.753 18.273 19.000 0.044 0.000 0.810 219 A HN 0.348 nan 8.150 nan 0.000 0.445 220 V N -0.389 119.551 119.914 0.044 0.000 2.295 220 V HA -0.235 3.898 4.120 0.021 0.000 0.246 220 V C 2.596 178.709 176.094 0.030 0.000 1.049 220 V CA 2.073 64.392 62.300 0.032 0.000 1.024 220 V CB -0.714 31.126 31.823 0.028 0.000 0.648 220 V HN 0.381 nan 8.190 nan 0.000 0.447 221 V N -0.647 119.288 119.914 0.035 0.000 2.287 221 V HA -0.316 3.816 4.120 0.021 0.000 0.248 221 V C 2.228 178.351 176.094 0.049 0.000 1.053 221 V CA 2.584 64.907 62.300 0.040 0.000 1.027 221 V CB -0.895 30.944 31.823 0.026 0.000 0.646 221 V HN 0.685 nan 8.190 nan 0.000 0.447 222 Y N 0.789 121.027 120.300 -0.103 0.000 2.081 222 Y HA -0.253 4.309 4.550 0.020 0.000 0.280 222 Y C 2.161 178.101 175.900 0.068 0.000 1.163 222 Y CA 1.846 59.877 58.100 -0.115 0.000 1.135 222 Y CB -0.467 37.870 38.460 -0.204 0.000 0.970 222 Y HN 0.170 nan 8.280 nan 0.000 0.498 223 L N -0.240 120.826 121.223 -0.262 0.000 2.217 223 L HA -0.098 4.254 4.340 0.021 0.000 0.211 223 L C 2.630 179.401 176.870 -0.166 0.000 1.107 223 L CA 0.935 55.595 54.840 -0.301 0.000 0.783 223 L CB -0.708 41.286 42.059 -0.108 0.000 0.919 223 L HN 0.361 nan 8.230 nan 0.000 0.442 224 A N -0.503 122.272 122.820 -0.075 0.000 2.072 224 A HA -0.009 4.323 4.320 0.021 0.000 0.216 224 A C 1.489 179.065 177.584 -0.014 0.000 1.156 224 A CA 0.625 52.645 52.037 -0.028 0.000 0.701 224 A CB -0.349 18.655 19.000 0.007 0.000 0.816 224 A HN 0.425 nan 8.150 nan 0.000 0.458 225 S N 0.073 115.779 115.700 0.010 0.000 2.593 225 S HA 0.115 4.598 4.470 0.021 0.000 0.269 225 S C 0.284 174.878 174.600 -0.010 0.000 1.334 225 S CA -0.009 58.226 58.200 0.057 0.000 1.015 225 S CB 0.646 63.998 63.200 0.255 0.000 0.912 225 S HN 0.314 nan 8.310 nan 0.000 0.541 226 D N 1.374 121.762 120.400 -0.020 0.000 2.221 226 D HA -0.089 4.564 4.640 0.021 0.000 0.204 226 D C 1.516 177.784 176.300 -0.053 0.000 0.982 226 D CA 1.314 55.291 54.000 -0.039 0.000 0.857 226 D CB -0.294 40.479 40.800 -0.045 0.000 0.934 226 D HN 0.771 nan 8.370 nan 0.000 0.475 227 E N -0.012 120.138 120.200 -0.083 0.000 2.409 227 E HA -0.008 4.354 4.350 0.021 0.000 0.198 227 E C 1.133 177.727 176.600 -0.010 0.000 1.024 227 E CA 0.614 56.956 56.400 -0.097 0.000 0.861 227 E CB 0.051 29.568 29.700 -0.304 0.000 0.788 227 E HN 0.180 nan 8.360 nan 0.000 0.521 228 A N -0.195 122.587 122.820 -0.063 0.000 2.630 228 A HA 0.547 4.879 4.320 0.021 0.000 0.290 228 A C 1.720 179.276 177.584 -0.046 0.000 1.267 228 A CA 0.414 52.378 52.037 -0.122 0.000 0.950 228 A CB -0.024 18.712 19.000 -0.439 0.000 1.144 228 A HN 0.206 nan 8.150 nan 0.000 0.527 229 A N -0.797 122.025 122.820 0.004 0.000 1.978 229 A HA -0.161 4.171 4.320 0.021 0.000 0.220 229 A C 1.637 179.286 177.584 0.107 0.000 1.170 229 A CA 1.525 53.583 52.037 0.036 0.000 0.636 229 A CB -0.555 18.466 19.000 0.034 0.000 0.810 229 A HN 0.645 nan 8.150 nan 0.000 0.448 230 Y N -0.171 120.117 120.300 -0.020 0.000 2.462 230 Y HA 0.300 4.863 4.550 0.021 0.000 0.293 230 Y C 0.062 175.963 175.900 0.001 0.000 1.195 230 Y CA -0.643 57.454 58.100 -0.006 0.000 1.276 230 Y CB 0.119 38.583 38.460 0.007 0.000 1.082 230 Y HN 0.010 nan 8.280 nan 0.000 0.514 231 V N 0.686 120.597 119.914 -0.005 0.000 2.347 231 V HA 0.443 4.575 4.120 0.021 0.000 0.280 231 V C 0.043 176.089 176.094 -0.080 0.000 1.021 231 V CA -0.329 61.943 62.300 -0.046 0.000 0.847 231 V CB 1.275 33.100 31.823 0.003 0.000 0.990 231 V HN 0.141 nan 8.190 nan 0.000 0.444 232 T N 2.820 117.309 114.554 -0.108 0.000 2.932 232 T HA 0.595 4.958 4.350 0.021 0.000 0.318 232 T C 0.516 175.161 174.700 -0.091 0.000 1.265 232 T CA 0.592 62.635 62.100 -0.096 0.000 1.036 232 T CB 1.483 70.289 68.868 -0.103 0.000 1.209 232 T HN 1.525 nan 8.240 nan 0.000 0.484 233 G N 2.608 111.359 108.800 -0.082 0.000 2.160 233 G HA2 -0.166 3.806 3.960 0.021 0.000 0.251 233 G HA3 -0.166 3.806 3.960 0.021 0.000 0.251 233 G C -0.058 174.810 174.900 -0.054 0.000 1.008 233 G CA 0.317 45.371 45.100 -0.075 0.000 0.724 233 G HN 0.683 nan 8.290 nan 0.000 0.514 234 Q N -0.448 119.326 119.800 -0.043 0.000 2.252 234 Q HA 0.767 5.119 4.340 0.021 0.000 0.256 234 Q C -0.134 175.848 176.000 -0.030 0.000 1.020 234 Q CA -0.260 55.530 55.803 -0.023 0.000 0.913 234 Q CB 1.447 30.184 28.738 -0.002 0.000 1.286 234 Q HN 0.226 nan 8.270 nan 0.000 0.480 235 T N 1.381 115.918 114.554 -0.029 0.000 2.890 235 T HA 0.372 4.734 4.350 0.021 0.000 0.295 235 T C -0.839 173.794 174.700 -0.111 0.000 0.993 235 T CA -0.523 61.517 62.100 -0.100 0.000 0.979 235 T CB 0.766 69.552 68.868 -0.136 0.000 0.967 235 T HN 0.233 nan 8.240 nan 0.000 0.441 236 L N 4.465 125.617 121.223 -0.117 0.000 2.257 236 L HA 0.456 4.809 4.340 0.021 0.000 0.290 236 L C -0.644 176.132 176.870 -0.157 0.000 1.044 236 L CA -0.391 54.413 54.840 -0.059 0.000 0.810 236 L CB -0.078 41.993 42.059 0.020 0.000 1.193 236 L HN 0.640 nan 8.230 nan 0.000 0.425 237 H N 3.536 122.616 119.070 0.016 0.000 2.562 237 H HA 0.558 5.127 4.556 0.021 0.000 0.314 237 H C -0.663 174.671 175.328 0.010 0.000 1.079 237 H CA -0.266 55.790 56.048 0.013 0.000 1.349 237 H CB 1.264 31.035 29.762 0.015 0.000 1.432 237 H HN 0.365 nan 8.280 nan 0.000 0.479 238 V N 4.560 124.541 119.914 0.110 0.000 2.380 238 V HA 0.165 4.298 4.120 0.021 0.000 0.272 238 V C 0.147 176.289 176.094 0.080 0.000 1.011 238 V CA -0.563 61.777 62.300 0.067 0.000 0.826 238 V CB 0.264 32.105 31.823 0.030 0.000 1.040 238 V HN 1.096 nan 8.190 nan 0.000 0.441 239 N N 2.446 121.200 118.700 0.089 0.000 2.073 239 N HA 0.184 4.937 4.740 0.021 0.000 0.227 239 N C 1.044 176.606 175.510 0.087 0.000 1.367 239 N CA 0.159 53.272 53.050 0.105 0.000 0.775 239 N CB 1.377 39.947 38.487 0.137 0.000 1.234 239 N HN 0.758 nan 8.380 nan 0.000 0.512 240 G N 0.698 109.534 108.800 0.061 0.000 2.162 240 G HA2 -0.187 3.785 3.960 0.021 0.000 0.260 240 G HA3 -0.187 3.785 3.960 0.021 0.000 0.260 240 G C 0.907 175.828 174.900 0.035 0.000 0.976 240 G CA 0.370 45.497 45.100 0.046 0.000 0.655 240 G HN 1.390 nan 8.290 nan 0.000 0.533 241 G N -1.034 107.787 108.800 0.035 0.000 2.137 241 G HA2 -0.263 3.709 3.960 0.021 0.000 0.237 241 G HA3 -0.263 3.709 3.960 0.021 0.000 0.237 241 G C 1.021 175.931 174.900 0.017 0.000 1.002 241 G CA 1.336 46.447 45.100 0.018 0.000 0.702 241 G HN 1.290 nan 8.290 nan 0.000 0.515 242 M N -0.190 119.434 119.600 0.039 0.000 2.108 242 M HA 0.268 4.760 4.480 0.021 0.000 0.261 242 M C 1.400 177.713 176.300 0.022 0.000 1.066 242 M CA 2.370 57.697 55.300 0.046 0.000 1.107 242 M CB -0.032 32.629 32.600 0.102 0.000 1.356 242 M HN 0.951 nan 8.290 nan 0.000 0.406 243 A N 0.436 123.254 122.820 -0.003 0.000 2.393 243 A HA 0.672 5.004 4.320 0.021 0.000 0.306 243 A C -0.996 176.509 177.584 -0.131 0.000 1.050 243 A CA -0.795 51.205 52.037 -0.062 0.000 0.724 243 A CB 1.072 20.029 19.000 -0.072 0.000 1.248 243 A HN 0.386 nan 8.150 nan 0.000 0.424 244 M N 3.444 122.974 119.600 -0.117 0.000 2.043 244 M HA 0.398 4.891 4.480 0.021 0.000 0.322 244 M C -1.139 175.084 176.300 -0.128 0.000 0.962 244 M CA -0.219 55.014 55.300 -0.113 0.000 0.927 244 M CB 0.964 33.532 32.600 -0.054 0.000 1.466 244 M HN 0.572 nan 8.290 nan 0.000 0.412 245 I N 0.000 120.460 120.570 -0.183 0.000 2.984 245 I HA 0.000 4.182 4.170 0.021 0.000 0.288 245 I CA 0.000 61.227 61.300 -0.121 0.000 1.566 245 I CB 0.000 37.907 38.000 -0.155 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494