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 3nrd_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTTFTLDER LERDGIPIGT LGLCQXRLXN DRRWPWLILV PQRADIKEVF DATA SEQUENCE ELTPLDQAXL TFETNLVAAG LKKATGAEKI NIGALGNIVR QLHVHVIARR DATA SEQUENCE EGDPNWPGPV WGFGKAEPWP EEEHRTFAAR IXENL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.940 174.900 0.066 0.000 0.946 0 G CA 0.000 45.125 45.100 0.042 0.000 0.502 3 T N 0.287 114.889 114.554 0.080 0.000 3.122 3 T HA 0.419 4.770 4.350 0.001 0.000 0.250 3 T C 0.315 175.061 174.700 0.078 0.000 1.067 3 T CA -0.565 61.571 62.100 0.059 0.000 0.966 3 T CB -0.680 68.210 68.868 0.037 0.000 1.002 3 T HN 0.432 nan 8.240 nan 0.000 0.542 4 F N 3.680 123.625 119.950 -0.008 0.000 2.572 4 F HA 0.386 4.913 4.527 0.001 0.000 0.370 4 F C -0.183 175.609 175.800 -0.012 0.000 1.103 4 F CA -0.066 57.928 58.000 -0.010 0.000 1.286 4 F CB 0.514 39.508 39.000 -0.009 0.000 1.105 4 F HN -0.038 nan 8.300 nan 0.000 0.583 5 T N 8.434 122.420 114.554 -0.946 0.000 2.758 5 T HA 0.334 4.684 4.350 0.001 0.000 0.285 5 T C -0.529 173.548 174.700 -1.040 0.000 0.981 5 T CA -0.557 61.106 62.100 -0.728 0.000 0.965 5 T CB 0.979 69.611 68.868 -0.393 0.000 0.927 5 T HN 0.616 nan 8.240 nan 0.000 0.448 6 L N 3.801 124.681 121.223 -0.573 0.000 2.453 6 L HA 0.180 4.520 4.340 0.001 0.000 0.272 6 L C 0.652 177.397 176.870 -0.209 0.000 1.182 6 L CA -0.024 54.659 54.840 -0.261 0.000 0.858 6 L CB 0.292 42.333 42.059 -0.029 0.000 1.120 6 L HN 0.598 nan 8.230 nan 0.000 0.474 7 D N 2.963 123.275 120.400 -0.146 0.000 2.493 7 D HA -0.101 4.540 4.640 0.001 0.000 0.240 7 D C 0.754 176.997 176.300 -0.095 0.000 1.142 7 D CA 0.312 54.243 54.000 -0.114 0.000 0.872 7 D CB 1.193 41.937 40.800 -0.094 0.000 1.173 7 D HN 0.663 nan 8.370 nan 0.000 0.467 8 E N 3.062 123.214 120.200 -0.080 0.000 2.160 8 E HA -0.236 4.114 4.350 0.001 0.000 0.195 8 E C 1.858 178.425 176.600 -0.056 0.000 0.991 8 E CA 1.504 57.866 56.400 -0.063 0.000 0.810 8 E CB -0.125 29.545 29.700 -0.050 0.000 0.742 8 E HN 0.586 nan 8.360 nan 0.000 0.466 9 R N 0.560 121.025 120.500 -0.058 0.000 2.090 9 R HA 0.044 4.385 4.340 0.001 0.000 0.228 9 R C 2.247 178.503 176.300 -0.074 0.000 1.110 9 R CA 1.386 57.455 56.100 -0.051 0.000 0.973 9 R CB -0.538 29.740 30.300 -0.037 0.000 0.869 9 R HN 0.343 nan 8.270 nan 0.000 0.440 10 L N 0.155 121.312 121.223 -0.109 0.000 2.156 10 L HA -0.010 4.331 4.340 0.001 0.000 0.208 10 L C 2.355 179.174 176.870 -0.086 0.000 1.095 10 L CA 1.359 56.120 54.840 -0.131 0.000 0.770 10 L CB -0.494 41.455 42.059 -0.182 0.000 0.914 10 L HN 0.284 nan 8.230 nan 0.000 0.439 11 E N 0.897 121.055 120.200 -0.069 0.000 2.038 11 E HA -0.263 4.087 4.350 0.001 0.000 0.195 11 E C 2.317 178.887 176.600 -0.050 0.000 1.000 11 E CA 1.494 57.863 56.400 -0.053 0.000 0.803 11 E CB -0.031 29.639 29.700 -0.050 0.000 0.750 11 E HN 0.175 nan 8.360 nan 0.000 0.448 12 R N -0.203 120.269 120.500 -0.047 0.000 2.066 12 R HA -0.115 4.226 4.340 0.001 0.000 0.232 12 R C 1.124 177.398 176.300 -0.042 0.000 1.131 12 R CA 1.811 57.889 56.100 -0.037 0.000 0.955 12 R CB -0.086 30.198 30.300 -0.028 0.000 0.851 12 R HN 0.190 nan 8.270 nan 0.000 0.432 13 D N -0.805 119.562 120.400 -0.054 0.000 2.348 13 D HA 0.079 4.719 4.640 0.001 0.000 0.211 13 D C 0.315 176.559 176.300 -0.094 0.000 0.998 13 D CA 0.692 54.654 54.000 -0.064 0.000 0.873 13 D CB 0.572 41.333 40.800 -0.065 0.000 0.925 13 D HN 0.322 nan 8.370 nan 0.000 0.524 14 G N 0.029 108.772 108.800 -0.096 0.000 2.482 14 G HA2 0.598 4.558 3.960 0.001 0.000 0.317 14 G HA3 0.598 4.558 3.960 0.001 0.000 0.317 14 G C -0.679 174.154 174.900 -0.111 0.000 1.241 14 G CA -0.603 44.431 45.100 -0.111 0.000 0.967 14 G HN -0.010 nan 8.290 nan 0.000 0.482 15 I N 2.904 123.381 120.570 -0.156 0.000 2.331 15 I HA 0.273 4.444 4.170 0.001 0.000 0.292 15 I C -1.854 174.186 176.117 -0.129 0.000 0.998 15 I CA -2.176 59.010 61.300 -0.190 0.000 1.267 15 I CB 2.322 40.087 38.000 -0.392 0.000 1.386 15 I HN 0.221 nan 8.210 nan 0.000 0.476 16 P HA 0.074 nan 4.420 nan 0.000 0.271 16 P C 0.203 177.474 177.300 -0.049 0.000 1.220 16 P CA 0.271 63.343 63.100 -0.048 0.000 0.768 16 P CB 0.671 32.357 31.700 -0.024 0.000 0.848 17 I N -0.428 120.116 120.570 -0.044 0.000 4.102 17 I HA 0.597 4.767 4.170 0.001 0.000 0.325 17 I C 0.374 176.470 176.117 -0.034 0.000 1.471 17 I CA -0.410 60.864 61.300 -0.045 0.000 1.133 17 I CB 0.484 38.443 38.000 -0.070 0.000 1.184 17 I HN 0.488 nan 8.210 nan 0.000 0.451 18 G N 0.804 109.590 108.800 -0.022 0.000 2.361 18 G HA2 0.207 4.167 3.960 0.001 0.000 0.331 18 G HA3 0.207 4.167 3.960 0.001 0.000 0.331 18 G C -1.086 173.807 174.900 -0.012 0.000 1.324 18 G CA -0.463 44.627 45.100 -0.017 0.000 0.984 18 G HN 0.065 nan 8.290 nan 0.000 0.586 19 T N 0.637 115.185 114.554 -0.011 0.000 2.876 19 T HA 0.704 5.055 4.350 0.001 0.000 0.289 19 T C 0.873 175.565 174.700 -0.014 0.000 1.014 19 T CA -0.472 61.620 62.100 -0.013 0.000 0.986 19 T CB 1.731 70.593 68.868 -0.010 0.000 1.021 19 T HN 0.573 nan 8.240 nan 0.000 0.458 20 L N 0.834 122.047 121.223 -0.016 0.000 2.812 20 L HA 0.553 4.893 4.340 0.001 0.000 0.172 20 L C 2.256 179.116 176.870 -0.016 0.000 1.892 20 L CA -0.393 54.440 54.840 -0.012 0.000 2.525 20 L CB -0.296 41.760 42.059 -0.005 0.000 2.930 20 L HN 0.824 nan 8.230 nan 0.000 0.625 21 G N -0.581 108.211 108.800 -0.014 0.000 2.439 21 G HA2 -0.099 3.861 3.960 0.001 0.000 0.212 21 G HA3 -0.099 3.861 3.960 0.001 0.000 0.212 21 G C 1.139 176.018 174.900 -0.036 0.000 1.199 21 G CA 0.529 45.618 45.100 -0.018 0.000 0.807 21 G HN 0.291 nan 8.290 nan 0.000 0.537 22 L N 0.028 121.226 121.223 -0.041 0.000 2.221 22 L HA 0.422 4.762 4.340 0.001 0.000 0.202 22 L C 0.623 177.424 176.870 -0.115 0.000 1.074 22 L CA 0.173 54.968 54.840 -0.074 0.000 0.795 22 L CB 0.097 42.122 42.059 -0.057 0.000 0.960 22 L HN 0.119 nan 8.230 nan 0.000 0.458 23 C N 0.941 120.192 119.300 -0.082 0.000 2.319 23 C HA 0.458 4.918 4.460 0.001 0.000 0.335 23 C C 0.642 175.593 174.990 -0.065 0.000 1.274 23 C CA -0.993 57.972 59.018 -0.088 0.000 1.806 23 C CB 0.704 28.416 27.740 -0.047 0.000 2.329 23 C HN 0.466 nan 8.230 nan 0.000 0.524 30 D N 0.673 121.230 120.400 0.262 0.000 2.323 30 D HA 0.212 4.853 4.640 0.001 0.000 0.242 30 D C 0.963 177.318 176.300 0.092 0.000 1.347 30 D CA -0.327 53.772 54.000 0.164 0.000 0.988 30 D CB 0.917 41.880 40.800 0.272 0.000 1.314 30 D HN 0.476 nan 8.370 nan 0.000 0.564 31 R N 2.572 122.812 120.500 -0.434 0.000 2.316 31 R HA 0.093 4.433 4.340 0.001 0.000 0.202 31 R C 1.139 177.100 176.300 -0.566 0.000 1.029 31 R CA 0.415 55.913 56.100 -1.003 0.000 1.018 31 R CB 0.054 29.381 30.300 -1.622 0.000 0.888 31 R HN 0.155 nan 8.270 nan 0.000 0.471 32 R N 0.079 120.317 120.500 -0.437 0.000 2.120 32 R HA -0.030 4.311 4.340 0.001 0.000 0.234 32 R C 0.050 175.848 176.300 -0.837 0.000 1.123 32 R CA 1.209 56.863 56.100 -0.744 0.000 0.975 32 R CB 0.051 29.666 30.300 -1.140 0.000 0.866 32 R HN 0.289 nan 8.270 nan 0.000 0.446 33 W N 0.033 121.371 121.300 0.063 0.000 3.022 33 W HA 0.323 4.984 4.660 0.000 0.000 0.335 33 W C -2.678 173.971 176.519 0.216 0.000 1.133 33 W CA -2.923 54.468 57.345 0.077 0.000 1.219 33 W CB 0.782 30.252 29.460 0.016 0.000 1.409 33 W HN -0.292 nan 8.180 nan 0.000 0.507 34 P HA -0.026 nan 4.420 nan 0.000 0.270 34 P C -0.607 177.049 177.300 0.593 0.000 1.242 34 P CA 0.786 64.173 63.100 0.479 0.000 0.768 34 P CB 0.274 32.178 31.700 0.340 0.000 0.820 35 W N 6.681 128.228 121.300 0.410 0.000 2.756 35 W HA 0.425 5.085 4.660 0.001 0.000 0.333 35 W C -2.258 174.441 176.519 0.300 0.000 1.025 35 W CA -0.982 56.557 57.345 0.323 0.000 1.246 35 W CB 0.853 30.510 29.460 0.327 0.000 1.358 35 W HN 0.155 nan 8.180 nan 0.000 0.444 36 L N 7.585 129.186 121.223 0.631 0.000 2.330 36 L HA 0.639 4.979 4.340 0.001 0.000 0.271 36 L C 0.325 177.437 176.870 0.404 0.000 1.013 36 L CA -1.404 53.660 54.840 0.374 0.000 0.816 36 L CB 1.986 44.201 42.059 0.259 0.000 1.287 36 L HN 0.426 nan 8.230 nan 0.000 0.435 37 I N -0.014 120.691 120.570 0.225 0.000 2.646 37 I HA 0.582 4.752 4.170 0.001 0.000 0.299 37 I C -1.277 174.903 176.117 0.105 0.000 1.036 37 I CA -0.824 60.585 61.300 0.182 0.000 1.074 37 I CB 2.130 40.217 38.000 0.145 0.000 1.258 37 I HN 0.412 nan 8.210 nan 0.000 0.430 38 L N 5.969 127.243 121.223 0.085 0.000 2.313 38 L HA 0.595 4.935 4.340 0.001 0.000 0.283 38 L C -0.771 176.120 176.870 0.036 0.000 1.013 38 L CA -0.974 53.893 54.840 0.045 0.000 0.816 38 L CB 1.934 44.014 42.059 0.035 0.000 1.236 38 L HN 0.434 nan 8.230 nan 0.000 0.419 39 V N 4.329 124.250 119.914 0.012 0.000 2.325 39 V HA 0.299 4.419 4.120 0.001 0.000 0.280 39 V C -2.211 173.801 176.094 -0.136 0.000 1.016 39 V CA -1.815 60.488 62.300 0.006 0.000 0.818 39 V CB 1.329 33.198 31.823 0.076 0.000 1.019 39 V HN 0.553 nan 8.190 nan 0.000 0.434 40 P HA 0.124 nan 4.420 nan 0.000 0.267 40 P C -0.224 176.737 177.300 -0.565 0.000 1.205 40 P CA 0.107 63.058 63.100 -0.249 0.000 0.765 40 P CB 0.391 32.000 31.700 -0.152 0.000 0.828 41 Q N 2.783 122.168 119.800 -0.692 0.000 3.170 41 Q HA 0.166 4.506 4.340 0.001 0.000 0.346 41 Q C -0.050 175.548 176.000 -0.670 0.000 1.333 41 Q CA -0.118 54.896 55.803 -1.316 0.000 0.958 41 Q CB 0.086 28.392 28.738 -0.721 0.000 1.600 41 Q HN 0.181 nan 8.270 nan 0.000 0.482 42 R N 0.465 120.714 120.500 -0.418 0.000 2.494 42 R HA 0.539 4.880 4.340 0.001 0.000 0.305 42 R C -0.472 175.960 176.300 0.219 0.000 0.959 42 R CA -0.713 55.369 56.100 -0.029 0.000 0.864 42 R CB 1.393 31.667 30.300 -0.042 0.000 1.159 42 R HN 0.273 nan 8.270 nan 0.000 0.446 43 A N 1.890 124.861 122.820 0.252 0.000 2.462 43 A HA 0.187 4.508 4.320 0.001 0.000 0.243 43 A C -0.096 177.558 177.584 0.117 0.000 1.076 43 A CA 0.057 52.221 52.037 0.211 0.000 0.773 43 A CB 0.031 19.104 19.000 0.121 0.000 1.010 43 A HN 0.834 nan 8.150 nan 0.000 0.493 44 D N -0.396 120.057 120.400 0.088 0.000 2.708 44 D HA -0.141 4.499 4.640 0.001 0.000 0.236 44 D C -0.387 175.930 176.300 0.028 0.000 1.146 44 D CA 1.033 55.058 54.000 0.043 0.000 0.662 44 D CB -1.175 39.639 40.800 0.024 0.000 1.059 44 D HN 0.345 nan 8.370 nan 0.000 0.428 45 I N 0.740 121.334 120.570 0.040 0.000 2.354 45 I HA 0.137 4.308 4.170 0.001 0.000 0.292 45 I C 1.666 177.767 176.117 -0.027 0.000 0.989 45 I CA -0.231 61.062 61.300 -0.011 0.000 1.188 45 I CB 1.737 39.728 38.000 -0.014 0.000 1.342 45 I HN 0.030 nan 8.210 nan 0.000 0.457 46 K N 4.673 125.019 120.400 -0.090 0.000 2.344 46 K HA 0.271 4.591 4.320 0.001 0.000 0.200 46 K C -0.002 176.485 176.600 -0.188 0.000 1.132 46 K CA 0.016 56.243 56.287 -0.100 0.000 0.935 46 K CB 0.642 33.095 32.500 -0.078 0.000 1.089 46 K HN 0.388 nan 8.250 nan 0.000 0.496 47 E N 1.770 121.760 120.200 -0.349 0.000 2.214 47 E HA 0.128 4.478 4.350 0.001 0.000 0.274 47 E C 1.195 177.517 176.600 -0.462 0.000 0.977 47 E CA -0.372 55.711 56.400 -0.528 0.000 0.827 47 E CB 2.202 31.203 29.700 -1.166 0.000 1.130 47 E HN -0.062 nan 8.360 nan 0.000 0.394 48 V N 1.767 121.503 119.914 -0.296 0.000 2.392 48 V HA -0.282 3.839 4.120 0.001 0.000 0.249 48 V C 1.960 177.993 176.094 -0.102 0.000 1.059 48 V CA 2.084 64.294 62.300 -0.151 0.000 1.051 48 V CB -0.936 30.845 31.823 -0.069 0.000 0.658 48 V HN 0.676 nan 8.190 nan 0.000 0.455 49 F N 1.208 121.143 119.950 -0.024 0.000 2.546 49 F HA 0.000 4.527 4.527 0.000 0.000 0.298 49 F C 1.915 177.708 175.800 -0.012 0.000 1.120 49 F CA 1.000 58.989 58.000 -0.019 0.000 1.456 49 F CB -1.011 37.978 39.000 -0.019 0.000 1.088 49 F HN 0.186 nan 8.300 nan 0.000 0.572 50 E N 1.181 121.280 120.200 -0.170 0.000 2.274 50 E HA 0.028 4.379 4.350 0.001 0.000 0.194 50 E C 0.809 177.406 176.600 -0.007 0.000 0.996 50 E CA 0.034 56.402 56.400 -0.053 0.000 0.840 50 E CB -0.066 29.536 29.700 -0.163 0.000 0.772 50 E HN 0.410 nan 8.360 nan 0.000 0.491 51 L N 2.254 123.463 121.223 -0.025 0.000 2.506 51 L HA -0.017 4.323 4.340 0.001 0.000 0.281 51 L C 1.051 177.933 176.870 0.021 0.000 1.228 51 L CA -0.213 54.622 54.840 -0.008 0.000 0.850 51 L CB -0.056 41.990 42.059 -0.020 0.000 1.110 51 L HN 0.158 nan 8.230 nan 0.000 0.496 52 T N -0.152 114.413 114.554 0.017 0.000 2.855 52 T HA 0.021 4.372 4.350 0.001 0.000 0.322 52 T C -1.751 172.964 174.700 0.026 0.000 1.088 52 T CA -1.163 60.951 62.100 0.024 0.000 1.104 52 T CB 0.573 69.451 68.868 0.017 0.000 0.996 52 T HN 0.410 nan 8.240 nan 0.000 0.549 53 P HA -0.087 nan 4.420 nan 0.000 0.215 53 P C 1.730 179.049 177.300 0.031 0.000 1.157 53 P CA 0.408 63.526 63.100 0.031 0.000 0.874 53 P CB -0.084 31.634 31.700 0.029 0.000 0.790 54 L N -0.110 121.131 121.223 0.029 0.000 2.046 54 L HA -0.151 4.189 4.340 0.001 0.000 0.208 54 L C 1.523 178.412 176.870 0.032 0.000 1.077 54 L CA 2.091 56.952 54.840 0.034 0.000 0.747 54 L CB -1.472 40.603 42.059 0.026 0.000 0.896 54 L HN -0.127 nan 8.230 nan 0.000 0.432 55 D N -0.809 119.601 120.400 0.017 0.000 2.144 55 D HA -0.187 4.453 4.640 0.001 0.000 0.200 55 D C 2.186 178.487 176.300 0.001 0.000 0.978 55 D CA 1.107 55.109 54.000 0.003 0.000 0.833 55 D CB -0.065 40.727 40.800 -0.012 0.000 0.961 55 D HN 0.525 nan 8.370 nan 0.000 0.470 56 Q N 0.559 120.361 119.800 0.004 0.000 2.135 56 Q HA -0.046 4.295 4.340 0.001 0.000 0.204 56 Q C 1.143 177.134 176.000 -0.016 0.000 0.981 56 Q CA 0.969 56.768 55.803 -0.008 0.000 0.856 56 Q CB -0.087 28.653 28.738 0.004 0.000 0.902 56 Q HN 0.182 nan 8.270 nan 0.000 0.425 60 T N 0.354 114.821 114.554 -0.144 0.000 2.635 60 T HA -0.118 4.233 4.350 0.001 0.000 0.267 60 T C 1.528 176.021 174.700 -0.346 0.000 1.040 60 T CA 2.754 64.657 62.100 -0.327 0.000 1.156 60 T CB -0.419 68.099 68.868 -0.583 0.000 0.863 60 T HN 0.268 nan 8.240 nan 0.000 0.430 61 F N 1.159 121.112 119.950 0.004 0.000 2.293 61 F HA 0.156 4.684 4.527 0.001 0.000 0.297 61 F C 2.450 178.253 175.800 0.005 0.000 1.089 61 F CA 0.280 58.283 58.000 0.005 0.000 1.377 61 F CB -0.475 38.526 39.000 0.002 0.000 1.051 61 F HN 0.206 nan 8.300 nan 0.000 0.511 62 E N -0.227 120.056 120.200 0.140 0.000 2.051 62 E HA -0.168 4.183 4.350 0.001 0.000 0.192 62 E C 2.115 178.746 176.600 0.052 0.000 0.991 62 E CA 1.857 58.303 56.400 0.077 0.000 0.799 62 E CB -0.317 29.408 29.700 0.043 0.000 0.748 62 E HN 0.269 nan 8.360 nan 0.000 0.449 63 T N 1.286 115.854 114.554 0.023 0.000 2.720 63 T HA -0.120 4.230 4.350 0.001 0.000 0.268 63 T C 1.543 176.263 174.700 0.034 0.000 1.037 63 T CA 1.329 63.441 62.100 0.020 0.000 1.144 63 T CB -0.183 68.680 68.868 -0.009 0.000 0.864 63 T HN 0.085 nan 8.240 nan 0.000 0.444 64 N N 0.869 119.586 118.700 0.028 0.000 2.250 64 N HA 0.070 4.810 4.740 0.001 0.000 0.181 64 N C 1.688 177.245 175.510 0.079 0.000 1.017 64 N CA 0.372 53.451 53.050 0.048 0.000 0.866 64 N CB -0.593 37.916 38.487 0.037 0.000 0.985 64 N HN 0.208 nan 8.380 nan 0.000 0.429 65 L N 0.739 122.021 121.223 0.097 0.000 2.017 65 L HA -0.083 4.257 4.340 0.001 0.000 0.208 65 L C 1.910 178.815 176.870 0.057 0.000 1.073 65 L CA 1.236 56.123 54.840 0.079 0.000 0.745 65 L CB -0.378 41.727 42.059 0.078 0.000 0.894 65 L HN -0.098 nan 8.230 nan 0.000 0.432 66 V N -0.236 119.712 119.914 0.055 0.000 2.358 66 V HA -0.258 3.863 4.120 0.001 0.000 0.246 66 V C 2.730 178.863 176.094 0.065 0.000 1.047 66 V CA 1.508 63.839 62.300 0.052 0.000 1.035 66 V CB -1.127 30.729 31.823 0.056 0.000 0.658 66 V HN 0.604 nan 8.190 nan 0.000 0.452 67 A N 0.116 122.978 122.820 0.069 0.000 1.877 67 A HA -0.142 4.179 4.320 0.001 0.000 0.216 67 A C 2.445 180.071 177.584 0.070 0.000 1.186 67 A CA 2.169 54.252 52.037 0.076 0.000 0.620 67 A CB -0.866 18.173 19.000 0.066 0.000 0.822 67 A HN 0.562 nan 8.150 nan 0.000 0.443 68 A N -0.542 122.315 122.820 0.061 0.000 1.902 68 A HA 0.099 4.420 4.320 0.001 0.000 0.217 68 A C 2.428 180.042 177.584 0.051 0.000 1.181 68 A CA 2.043 54.113 52.037 0.055 0.000 0.623 68 A CB -1.426 17.606 19.000 0.053 0.000 0.818 68 A HN 0.751 nan 8.150 nan 0.000 0.443 69 G N -0.298 108.528 108.800 0.044 0.000 2.421 69 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 69 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 69 G C 1.487 176.409 174.900 0.036 0.000 1.171 69 G CA 1.187 46.304 45.100 0.028 0.000 0.775 69 G HN 0.488 nan 8.290 nan 0.000 0.543 70 L N 0.724 121.983 121.223 0.061 0.000 2.046 70 L HA 0.072 4.413 4.340 0.001 0.000 0.208 70 L C 2.619 179.568 176.870 0.131 0.000 1.077 70 L CA 2.379 57.283 54.840 0.107 0.000 0.747 70 L CB -0.523 41.627 42.059 0.151 0.000 0.896 70 L HN 0.244 nan 8.230 nan 0.000 0.432 71 K N -0.565 119.897 120.400 0.103 0.000 2.057 71 K HA -0.242 4.079 4.320 0.001 0.000 0.207 71 K C 2.328 178.979 176.600 0.085 0.000 1.049 71 K CA 1.612 57.957 56.287 0.096 0.000 0.931 71 K CB -0.117 32.429 32.500 0.076 0.000 0.714 71 K HN 0.290 nan 8.250 nan 0.000 0.440 72 K N 0.017 120.458 120.400 0.068 0.000 2.026 72 K HA -0.124 4.197 4.320 0.001 0.000 0.208 72 K C 1.940 178.581 176.600 0.069 0.000 1.048 72 K CA 1.325 57.645 56.287 0.056 0.000 0.929 72 K CB -0.164 32.359 32.500 0.039 0.000 0.713 72 K HN 0.212 nan 8.250 nan 0.000 0.439 73 A N 0.340 123.204 122.820 0.074 0.000 1.969 73 A HA -0.124 4.196 4.320 0.001 0.000 0.218 73 A C 2.010 179.709 177.584 0.193 0.000 1.169 73 A CA 2.123 54.215 52.037 0.092 0.000 0.635 73 A CB -0.645 18.360 19.000 0.007 0.000 0.810 73 A HN 0.614 nan 8.150 nan 0.000 0.445 74 T N -5.126 109.556 114.554 0.213 0.000 3.014 74 T HA 0.396 4.747 4.350 0.001 0.000 0.250 74 T C 1.429 176.207 174.700 0.130 0.000 1.060 74 T CA 1.080 63.318 62.100 0.229 0.000 1.040 74 T CB 0.014 69.035 68.868 0.255 0.000 0.971 74 T HN 1.642 nan 8.240 nan 0.000 0.497 75 G N 1.901 110.760 108.800 0.098 0.000 2.179 75 G HA2 -0.057 3.904 3.960 0.001 0.000 0.257 75 G HA3 -0.057 3.904 3.960 0.001 0.000 0.257 75 G C 0.316 175.243 174.900 0.046 0.000 1.010 75 G CA 0.035 45.171 45.100 0.060 0.000 0.736 75 G HN 1.201 nan 8.290 nan 0.000 0.513 76 A N -0.571 122.289 122.820 0.066 0.000 2.483 76 A HA 0.565 4.886 4.320 0.001 0.000 0.238 76 A C 1.204 178.806 177.584 0.030 0.000 1.070 76 A CA 1.101 53.169 52.037 0.052 0.000 0.770 76 A CB 0.265 19.320 19.000 0.091 0.000 1.008 76 A HN 0.556 nan 8.150 nan 0.000 0.497 77 E N 0.004 120.202 120.200 -0.003 0.000 2.152 77 E HA -0.044 4.306 4.350 0.001 0.000 0.192 77 E C 0.146 176.783 176.600 0.061 0.000 0.983 77 E CA 1.216 57.617 56.400 0.001 0.000 0.818 77 E CB 0.104 29.760 29.700 -0.073 0.000 0.758 77 E HN 0.488 nan 8.360 nan 0.000 0.467 78 K N 0.248 120.705 120.400 0.096 0.000 2.543 78 K HA 0.248 4.569 4.320 0.001 0.000 0.255 78 K C -1.744 174.918 176.600 0.103 0.000 0.934 78 K CA -0.327 56.033 56.287 0.122 0.000 0.810 78 K CB 1.172 33.795 32.500 0.205 0.000 1.315 78 K HN -0.177 nan 8.250 nan 0.000 0.433 79 I N 3.212 123.827 120.570 0.076 0.000 2.440 79 I HA 0.312 4.482 4.170 0.001 0.000 0.294 79 I C -0.235 175.900 176.117 0.029 0.000 0.995 79 I CA -0.429 60.906 61.300 0.059 0.000 1.306 79 I CB 1.306 39.346 38.000 0.066 0.000 1.407 79 I HN 0.635 nan 8.210 nan 0.000 0.501 80 N N 6.249 124.942 118.700 -0.011 0.000 2.392 80 N HA 0.589 5.329 4.740 0.001 0.000 0.283 80 N C -0.921 174.621 175.510 0.053 0.000 1.003 80 N CA -0.564 52.470 53.050 -0.026 0.000 0.892 80 N CB 2.423 40.802 38.487 -0.180 0.000 1.193 80 N HN 0.402 nan 8.380 nan 0.000 0.487 81 I N 1.100 121.737 120.570 0.111 0.000 2.474 81 I HA 0.581 4.751 4.170 0.001 0.000 0.294 81 I C 0.200 176.431 176.117 0.190 0.000 1.005 81 I CA -0.644 60.745 61.300 0.149 0.000 1.113 81 I CB 2.090 40.139 38.000 0.082 0.000 1.289 81 I HN 0.530 nan 8.210 nan 0.000 0.436 82 G N 3.976 112.915 108.800 0.233 0.000 2.753 82 G HA2 0.705 4.665 3.960 0.001 0.000 0.297 82 G HA3 0.705 4.665 3.960 0.001 0.000 0.297 82 G C -1.752 173.165 174.900 0.028 0.000 1.430 82 G CA -0.509 44.637 45.100 0.076 0.000 1.040 82 G HN 0.729 nan 8.290 nan 0.000 0.530 83 A N 2.388 125.137 122.820 -0.119 0.000 2.409 83 A HA 0.737 5.058 4.320 0.001 0.000 0.300 83 A C 0.278 177.726 177.584 -0.227 0.000 1.273 83 A CA -0.549 51.379 52.037 -0.181 0.000 0.774 83 A CB 0.386 19.299 19.000 -0.144 0.000 1.144 83 A HN 0.590 nan 8.150 nan 0.000 0.472 84 L N 2.223 123.281 121.223 -0.276 0.000 3.076 84 L HA 0.523 4.863 4.340 0.001 0.000 0.173 84 L C 1.715 178.483 176.870 -0.170 0.000 1.343 84 L CA 0.251 54.932 54.840 -0.264 0.000 0.894 84 L CB -0.483 41.334 42.059 -0.403 0.000 1.372 84 L HN 1.022 nan 8.230 nan 0.000 0.565 85 G N 1.124 109.855 108.800 -0.114 0.000 2.176 85 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 85 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 85 G C 0.469 175.378 174.900 0.015 0.000 1.024 85 G CA 0.554 45.653 45.100 -0.003 0.000 0.755 85 G HN 0.352 nan 8.290 nan 0.000 0.507 86 N N -0.321 118.381 118.700 0.003 0.000 2.270 86 N HA 0.051 4.791 4.740 0.001 0.000 0.181 86 N C 2.276 177.810 175.510 0.041 0.000 1.016 86 N CA 1.323 54.379 53.050 0.009 0.000 0.870 86 N CB -0.007 38.476 38.487 -0.006 0.000 0.979 86 N HN 0.624 nan 8.380 nan 0.000 0.431 87 I N 0.191 120.807 120.570 0.076 0.000 2.490 87 I HA -0.034 4.136 4.170 0.001 0.000 0.234 87 I C 0.375 176.542 176.117 0.084 0.000 1.066 87 I CA 0.501 61.853 61.300 0.087 0.000 1.405 87 I CB -0.111 37.961 38.000 0.120 0.000 1.191 87 I HN -0.235 nan 8.210 nan 0.000 0.433 88 V N 2.997 122.989 119.914 0.130 0.000 2.364 88 V HA 0.208 4.328 4.120 0.001 0.000 0.272 88 V C 1.052 177.236 176.094 0.150 0.000 1.036 88 V CA -0.396 61.963 62.300 0.099 0.000 0.880 88 V CB 1.213 33.042 31.823 0.010 0.000 0.991 88 V HN 0.276 nan 8.190 nan 0.000 0.460 89 R N 2.054 122.600 120.500 0.078 0.000 2.119 89 R HA -0.002 4.338 4.340 0.001 0.000 0.222 89 R C 1.150 177.494 176.300 0.074 0.000 1.088 89 R CA 0.250 56.386 56.100 0.061 0.000 0.984 89 R CB -0.030 30.284 30.300 0.024 0.000 0.884 89 R HN 0.785 nan 8.270 nan 0.000 0.447 90 Q N 1.876 121.727 119.800 0.084 0.000 2.269 90 Q HA -0.090 4.250 4.340 0.001 0.000 0.300 90 Q C -0.560 175.566 176.000 0.210 0.000 1.070 90 Q CA -0.141 55.730 55.803 0.114 0.000 0.957 90 Q CB 0.385 29.176 28.738 0.089 0.000 1.131 90 Q HN -0.038 nan 8.270 nan 0.000 0.377 91 L N 7.524 128.823 121.223 0.126 0.000 2.584 91 L HA 0.014 4.355 4.340 0.001 0.000 0.272 91 L C -0.818 176.143 176.870 0.152 0.000 1.195 91 L CA 0.921 55.800 54.840 0.066 0.000 0.920 91 L CB 0.008 42.057 42.059 -0.017 0.000 1.173 91 L HN 0.698 nan 8.230 nan 0.000 0.489 92 H N 3.387 122.416 119.070 -0.068 0.000 2.974 92 H HA 0.558 5.114 4.556 0.001 0.000 0.366 92 H C -1.561 173.674 175.328 -0.155 0.000 1.155 92 H CA -1.163 54.825 56.048 -0.099 0.000 1.186 92 H CB 0.782 30.481 29.762 -0.104 0.000 1.799 92 H HN 0.328 nan 8.280 nan 0.000 0.541 93 V N 3.935 123.781 119.914 -0.112 0.000 2.384 93 V HA 0.163 4.284 4.120 0.001 0.000 0.287 93 V C 0.213 176.314 176.094 0.012 0.000 1.020 93 V CA -0.682 61.563 62.300 -0.092 0.000 0.850 93 V CB 0.933 32.745 31.823 -0.018 0.000 0.987 93 V HN 0.744 nan 8.190 nan 0.000 0.436 94 H N 3.510 122.714 119.070 0.224 0.000 2.683 94 H HA 0.423 4.979 4.556 0.001 0.000 0.339 94 H C -0.625 174.869 175.328 0.277 0.000 1.081 94 H CA -0.075 56.222 56.048 0.416 0.000 1.432 94 H CB 1.774 31.921 29.762 0.641 0.000 1.462 94 H HN 0.385 nan 8.280 nan 0.000 0.557 95 V N 6.372 126.518 119.914 0.387 0.000 2.419 95 V HA 0.268 4.388 4.120 0.001 0.000 0.287 95 V C -0.026 176.204 176.094 0.227 0.000 1.017 95 V CA -0.437 62.006 62.300 0.239 0.000 0.844 95 V CB 1.048 32.986 31.823 0.192 0.000 1.011 95 V HN 0.542 nan 8.190 nan 0.000 0.429 96 I N 3.554 124.172 120.570 0.080 0.000 2.465 96 I HA 0.768 4.939 4.170 0.001 0.000 0.291 96 I C 0.423 176.557 176.117 0.029 0.000 1.014 96 I CA -0.668 60.618 61.300 -0.023 0.000 1.093 96 I CB 2.139 39.861 38.000 -0.462 0.000 1.267 96 I HN 0.618 nan 8.210 nan 0.000 0.431 97 A N 7.001 129.902 122.820 0.136 0.000 2.320 97 A HA 0.809 5.130 4.320 0.001 0.000 0.287 97 A C -0.271 177.396 177.584 0.140 0.000 1.181 97 A CA -0.474 51.653 52.037 0.150 0.000 0.831 97 A CB 0.319 19.448 19.000 0.216 0.000 1.102 97 A HN 0.623 nan 8.150 nan 0.000 0.513 98 R N 1.399 121.974 120.500 0.125 0.000 2.837 98 R HA 0.707 5.048 4.340 0.001 0.000 0.271 98 R C -0.522 175.823 176.300 0.075 0.000 0.993 98 R CA -0.686 55.521 56.100 0.178 0.000 0.931 98 R CB 2.093 32.566 30.300 0.288 0.000 1.206 98 R HN 1.024 nan 8.270 nan 0.000 0.474 99 R N -0.577 119.865 120.500 -0.096 0.000 2.663 99 R HA 0.257 4.598 4.340 0.001 0.000 0.267 99 R C -0.966 174.619 176.300 -1.192 0.000 1.038 99 R CA -0.848 54.938 56.100 -0.523 0.000 0.886 99 R CB 1.389 31.524 30.300 -0.274 0.000 1.249 99 R HN 0.638 nan 8.270 nan 0.000 0.463 100 E N 0.551 119.703 120.200 -1.746 0.000 2.529 100 E HA 0.119 4.469 4.350 0.001 0.000 0.259 100 E C 0.684 176.801 176.600 -0.805 0.000 0.966 100 E CA 1.976 57.255 56.400 -1.868 0.000 0.937 100 E CB 0.107 29.210 29.700 -0.995 0.000 0.923 100 E HN 0.842 nan 8.360 nan 0.000 0.468 101 G N 3.750 112.233 108.800 -0.529 0.000 2.176 101 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 101 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 101 G C -0.033 174.818 174.900 -0.082 0.000 0.979 101 G CA 0.340 45.333 45.100 -0.177 0.000 0.641 101 G HN 0.814 nan 8.290 nan 0.000 0.530 102 D N 0.636 121.008 120.400 -0.047 0.000 2.398 102 D HA 0.508 5.148 4.640 0.001 0.000 0.247 102 D C -2.481 173.903 176.300 0.140 0.000 1.227 102 D CA -1.945 52.082 54.000 0.045 0.000 0.980 102 D CB -0.120 40.767 40.800 0.145 0.000 1.106 102 D HN 0.153 nan 8.370 nan 0.000 0.493 103 P HA 0.140 nan 4.420 nan 0.000 0.267 103 P C -0.153 177.213 177.300 0.110 0.000 1.209 103 P CA 0.409 63.558 63.100 0.082 0.000 0.763 103 P CB 0.228 31.854 31.700 -0.123 0.000 0.816 104 N N 1.001 119.536 118.700 -0.276 0.000 2.863 104 N HA -0.166 4.574 4.740 0.001 0.000 0.245 104 N C -0.576 174.823 175.510 -0.185 0.000 1.001 104 N CA 0.364 53.084 53.050 -0.550 0.000 0.901 104 N CB -1.263 36.445 38.487 -1.298 0.000 1.124 104 N HN 0.505 nan 8.380 nan 0.000 0.582 105 W N 1.985 123.196 121.300 -0.148 0.000 2.314 105 W HA 0.115 4.776 4.660 0.000 0.000 0.339 105 W C -1.433 175.022 176.519 -0.107 0.000 1.293 105 W CA -0.010 57.269 57.345 -0.110 0.000 1.288 105 W CB 0.372 29.799 29.460 -0.054 0.000 1.186 105 W HN 0.190 nan 8.180 nan 0.000 0.566 106 P HA 0.128 nan 4.420 nan 0.000 0.261 106 P C 0.616 177.498 177.300 -0.697 0.000 1.352 106 P CA 0.060 62.368 63.100 -1.320 0.000 0.891 106 P CB 0.166 31.131 31.700 -1.225 0.000 1.383 107 G N 2.389 110.927 108.800 -0.437 0.000 2.653 107 G HA2 0.355 4.316 3.960 0.001 0.000 0.265 107 G HA3 0.355 4.316 3.960 0.001 0.000 0.265 107 G C -2.421 172.248 174.900 -0.385 0.000 1.237 107 G CA -0.973 43.925 45.100 -0.335 0.000 0.946 107 G HN 0.067 nan 8.290 nan 0.000 0.522 108 P HA 0.110 nan 4.420 nan 0.000 0.274 108 P C 1.235 178.141 177.300 -0.657 0.000 1.231 108 P CA -0.262 62.578 63.100 -0.434 0.000 0.790 108 P CB 1.514 33.180 31.700 -0.056 0.000 0.951 109 V N -1.395 117.757 119.914 -1.270 0.000 2.548 109 V HA 0.018 4.138 4.120 0.001 0.000 0.249 109 V C 0.683 176.301 176.094 -0.792 0.000 1.055 109 V CA 0.408 61.760 62.300 -1.581 0.000 1.065 109 V CB -1.238 28.972 31.823 -2.688 0.000 0.681 109 V HN 0.338 nan 8.190 nan 0.000 0.462 110 W N 1.676 122.741 121.300 -0.393 0.000 2.308 110 W HA 0.492 5.152 4.660 0.000 0.000 0.324 110 W C 1.442 177.975 176.519 0.024 0.000 1.387 110 W CA 0.906 58.172 57.345 -0.130 0.000 1.250 110 W CB -0.463 28.890 29.460 -0.178 0.000 1.257 110 W HN 0.551 nan 8.180 nan 0.000 0.554 111 G N 2.916 111.906 108.800 0.316 0.000 2.162 111 G HA2 -0.351 3.609 3.960 0.001 0.000 0.260 111 G HA3 -0.351 3.609 3.960 0.001 0.000 0.260 111 G C -0.392 174.658 174.900 0.251 0.000 0.976 111 G CA -0.191 45.057 45.100 0.247 0.000 0.655 111 G HN 0.449 nan 8.290 nan 0.000 0.533 112 F N 2.335 122.374 119.950 0.149 0.000 2.404 112 F HA 0.532 5.059 4.527 0.001 0.000 0.358 112 F C 1.197 177.130 175.800 0.223 0.000 1.120 112 F CA 0.817 58.919 58.000 0.171 0.000 1.144 112 F CB 0.528 39.642 39.000 0.190 0.000 1.133 112 F HN 1.097 nan 8.300 nan 0.000 0.495 113 G N 3.743 112.219 108.800 -0.541 0.000 2.578 113 G HA2 -0.193 3.768 3.960 0.001 0.000 0.275 113 G HA3 -0.193 3.768 3.960 0.001 0.000 0.275 113 G C -0.752 174.070 174.900 -0.130 0.000 1.271 113 G CA 0.007 44.816 45.100 -0.486 0.000 0.941 113 G HN 0.969 nan 8.290 nan 0.000 0.564 114 K N -0.215 120.127 120.400 -0.098 0.000 2.221 114 K HA 0.818 5.138 4.320 0.001 0.000 0.258 114 K C 0.528 177.140 176.600 0.019 0.000 0.944 114 K CA 0.610 56.886 56.287 -0.019 0.000 0.823 114 K CB 0.932 33.407 32.500 -0.041 0.000 1.113 114 K HN 2.229 nan 8.250 nan 0.000 0.431 115 A N 3.337 126.196 122.820 0.065 0.000 2.511 115 A HA 0.258 4.578 4.320 0.001 0.000 0.242 115 A C -0.138 177.448 177.584 0.002 0.000 1.069 115 A CA 0.140 52.220 52.037 0.072 0.000 0.763 115 A CB -0.216 18.834 19.000 0.084 0.000 1.001 115 A HN 0.897 nan 8.150 nan 0.000 0.498 116 E N 3.674 123.849 120.200 -0.043 0.000 2.073 116 E HA 0.284 4.634 4.350 0.001 0.000 0.269 116 E C -2.453 174.096 176.600 -0.086 0.000 0.917 116 E CA -1.908 54.438 56.400 -0.089 0.000 0.757 116 E CB 1.270 30.872 29.700 -0.164 0.000 1.111 116 E HN 0.528 nan 8.360 nan 0.000 0.410 117 P HA -0.043 nan 4.420 nan 0.000 0.272 117 P C -0.752 176.592 177.300 0.074 0.000 1.223 117 P CA -0.210 62.925 63.100 0.058 0.000 0.784 117 P CB 0.600 32.345 31.700 0.075 0.000 0.923 118 W N 2.549 123.885 121.300 0.060 0.000 2.266 118 W HA 0.254 4.914 4.660 0.000 0.000 0.317 118 W C -1.690 174.925 176.519 0.159 0.000 1.310 118 W CA -1.308 56.108 57.345 0.117 0.000 1.207 118 W CB -0.825 28.759 29.460 0.207 0.000 1.199 118 W HN 0.342 nan 8.180 nan 0.000 0.544 119 P HA -0.103 nan 4.420 nan 0.000 0.266 119 P C 0.842 178.230 177.300 0.147 0.000 1.195 119 P CA 0.303 63.516 63.100 0.187 0.000 0.768 119 P CB 0.815 32.577 31.700 0.103 0.000 0.838 120 E N 2.382 122.583 120.200 0.002 0.000 2.021 120 E HA -0.261 4.089 4.350 0.001 0.000 0.200 120 E C 1.653 177.954 176.600 -0.498 0.000 1.015 120 E CA 1.706 57.919 56.400 -0.313 0.000 0.824 120 E CB -0.445 29.192 29.700 -0.103 0.000 0.762 120 E HN 0.656 nan 8.360 nan 0.000 0.454 121 E N 0.795 120.883 120.200 -0.187 0.000 2.077 121 E HA -0.213 4.138 4.350 0.001 0.000 0.193 121 E C 2.109 178.671 176.600 -0.063 0.000 0.989 121 E CA 1.260 57.587 56.400 -0.121 0.000 0.800 121 E CB -0.018 29.658 29.700 -0.041 0.000 0.746 121 E HN 0.257 nan 8.360 nan 0.000 0.452 122 E N -0.488 119.732 120.200 0.034 0.000 2.085 122 E HA -0.279 4.071 4.350 0.001 0.000 0.194 122 E C 2.013 178.769 176.600 0.260 0.000 0.994 122 E CA 1.705 58.227 56.400 0.203 0.000 0.801 122 E CB -0.180 29.708 29.700 0.314 0.000 0.743 122 E HN 0.618 nan 8.360 nan 0.000 0.453 123 H N -0.802 118.387 119.070 0.199 0.000 2.462 123 H HA 0.075 4.631 4.556 0.001 0.000 0.292 123 H C 1.953 177.227 175.328 -0.089 0.000 1.049 123 H CA 1.013 56.964 56.048 -0.162 0.000 1.334 123 H CB -0.225 29.316 29.762 -0.369 0.000 1.404 123 H HN 0.013 nan 8.280 nan 0.000 0.544 124 R N 0.114 120.557 120.500 -0.095 0.000 2.081 124 R HA -0.071 4.269 4.340 0.001 0.000 0.235 124 R C 2.036 178.345 176.300 0.015 0.000 1.131 124 R CA 1.797 57.887 56.100 -0.017 0.000 0.960 124 R CB -0.372 29.883 30.300 -0.074 0.000 0.856 124 R HN 0.417 nan 8.270 nan 0.000 0.436 125 T N 1.104 115.684 114.554 0.044 0.000 2.708 125 T HA -0.155 4.195 4.350 0.001 0.000 0.266 125 T C 1.427 176.196 174.700 0.115 0.000 1.037 125 T CA 1.262 63.408 62.100 0.078 0.000 1.146 125 T CB -0.354 68.578 68.868 0.107 0.000 0.865 125 T HN 0.132 nan 8.240 nan 0.000 0.435 126 F N 2.261 122.206 119.950 -0.010 0.000 2.134 126 F HA 0.001 4.528 4.527 0.001 0.000 0.299 126 F C 2.441 178.199 175.800 -0.069 0.000 1.097 126 F CA 0.709 58.689 58.000 -0.034 0.000 1.264 126 F CB -0.831 38.090 39.000 -0.132 0.000 1.001 126 F HN 0.141 nan 8.300 nan 0.000 0.479 127 A N 0.386 123.124 122.820 -0.137 0.000 1.883 127 A HA -0.129 4.192 4.320 0.001 0.000 0.217 127 A C 2.478 179.953 177.584 -0.182 0.000 1.186 127 A CA 2.123 54.044 52.037 -0.194 0.000 0.624 127 A CB -1.627 17.326 19.000 -0.079 0.000 0.822 127 A HN 0.484 nan 8.150 nan 0.000 0.444 128 A N -0.637 122.121 122.820 -0.102 0.000 1.908 128 A HA -0.224 4.097 4.320 0.001 0.000 0.218 128 A C 2.283 179.805 177.584 -0.103 0.000 1.181 128 A CA 1.887 53.879 52.037 -0.075 0.000 0.627 128 A CB -0.518 18.463 19.000 -0.031 0.000 0.818 128 A HN 0.548 nan 8.150 nan 0.000 0.445 129 R N -0.632 119.785 120.500 -0.138 0.000 2.075 129 R HA 0.006 4.347 4.340 0.001 0.000 0.232 129 R C 0.601 176.773 176.300 -0.214 0.000 1.126 129 R CA 0.649 56.666 56.100 -0.137 0.000 0.963 129 R CB -0.402 29.845 30.300 -0.088 0.000 0.858 129 R HN 0.552 nan 8.270 nan 0.000 0.435 133 N N 0.423 119.100 118.700 -0.038 0.000 2.227 133 N HA 0.185 4.925 4.740 0.001 0.000 0.196 133 N C 0.586 176.088 175.510 -0.013 0.000 1.142 133 N CA 0.129 53.166 53.050 -0.021 0.000 0.887 133 N CB 1.223 39.696 38.487 -0.023 0.000 1.022 133 N HN 0.064 nan 8.380 nan 0.000 0.500 134 L N 0.000 121.211 121.223 -0.021 0.000 2.949 134 L HA 0.000 4.340 4.340 0.001 0.000 0.249 134 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 134 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502