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 3o3w_1_C DATA FIRST_RESID 16 DATA SEQUENCE ANPNEAYRHY XKKLSYETDI ADLSIDIKKG YEGIIVVDVR DAEAYKECHI DATA SEQUENCE PTAISIPGNK INEDTTKRLS KEKVIITYcW GPAcNGATKA AAKFAQLGFR DATA SEQUENCE VKELIGGIEY WRKENGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.600 177.584 0.026 0.000 1.274 16 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 16 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 17 N N 1.483 120.198 118.700 0.024 0.000 2.458 17 N HA 0.236 4.976 4.740 0.001 0.000 0.258 17 N C -1.824 173.721 175.510 0.059 0.000 1.219 17 N CA -0.975 52.096 53.050 0.036 0.000 0.902 17 N CB 0.753 39.257 38.487 0.029 0.000 1.076 17 N HN 0.355 nan 8.380 nan 0.000 0.455 18 P HA -0.272 nan 4.420 nan 0.000 0.222 18 P C 0.382 177.755 177.300 0.122 0.000 1.159 18 P CA 1.605 64.757 63.100 0.088 0.000 0.920 18 P CB 0.177 31.906 31.700 0.049 0.000 0.793 19 N N -1.196 117.562 118.700 0.096 0.000 2.142 19 N HA -0.149 4.591 4.740 0.001 0.000 0.186 19 N C 1.733 177.331 175.510 0.147 0.000 1.023 19 N CA 1.114 54.242 53.050 0.129 0.000 0.852 19 N CB -0.695 37.843 38.487 0.085 0.000 0.998 19 N HN 0.329 nan 8.380 nan 0.000 0.424 20 E N 0.311 120.566 120.200 0.091 0.000 2.085 20 E HA -0.171 4.179 4.350 0.001 0.000 0.194 20 E C 1.803 178.438 176.600 0.058 0.000 0.994 20 E CA 1.136 57.572 56.400 0.059 0.000 0.801 20 E CB -0.074 29.638 29.700 0.020 0.000 0.743 20 E HN 0.381 nan 8.360 nan 0.000 0.453 21 A N 0.479 123.348 122.820 0.082 0.000 1.858 21 A HA -0.223 4.097 4.320 0.001 0.000 0.216 21 A C 2.077 179.783 177.584 0.204 0.000 1.190 21 A CA 1.593 53.674 52.037 0.074 0.000 0.617 21 A CB -1.102 18.047 19.000 0.247 0.000 0.827 21 A HN 0.560 nan 8.150 nan 0.000 0.443 22 Y N 0.684 121.088 120.300 0.174 0.000 2.081 22 Y HA -0.272 4.278 4.550 0.001 0.000 0.280 22 Y C 2.537 178.512 175.900 0.125 0.000 1.163 22 Y CA 2.260 60.473 58.100 0.188 0.000 1.135 22 Y CB -0.454 38.075 38.460 0.114 0.000 0.970 22 Y HN 0.273 nan 8.280 nan 0.000 0.498 23 R N -1.494 119.017 120.500 0.019 0.000 2.096 23 R HA -0.217 4.123 4.340 0.001 0.000 0.235 23 R C 2.177 178.425 176.300 -0.087 0.000 1.127 23 R CA 1.547 57.598 56.100 -0.083 0.000 0.968 23 R CB -0.622 29.687 30.300 0.014 0.000 0.861 23 R HN 0.517 nan 8.270 nan 0.000 0.440 24 H N -0.228 118.744 119.070 -0.164 0.000 2.293 24 H HA -0.096 4.461 4.556 0.001 0.000 0.300 24 H C 0.120 175.317 175.328 -0.218 0.000 1.082 24 H CA 1.367 57.277 56.048 -0.230 0.000 1.308 24 H CB -0.214 29.308 29.762 -0.400 0.000 1.375 24 H HN -0.022 nan 8.280 nan 0.000 0.495 28 K N 2.115 122.427 120.400 -0.147 0.000 2.044 28 K HA -0.062 4.259 4.320 0.001 0.000 0.210 28 K C 1.862 178.458 176.600 -0.006 0.000 1.049 28 K CA 1.551 57.828 56.287 -0.017 0.000 0.927 28 K CB -0.112 32.312 32.500 -0.128 0.000 0.713 28 K HN 0.079 nan 8.250 nan 0.000 0.443 29 L N 0.999 122.189 121.223 -0.056 0.000 2.265 29 L HA -0.144 4.196 4.340 0.001 0.000 0.215 29 L C 2.444 179.268 176.870 -0.077 0.000 1.117 29 L CA 1.345 56.162 54.840 -0.038 0.000 0.782 29 L CB -0.363 41.672 42.059 -0.039 0.000 0.914 29 L HN 0.361 nan 8.230 nan 0.000 0.441 30 S N -1.772 113.809 115.700 -0.199 0.000 2.496 30 S HA -0.070 4.400 4.470 0.001 0.000 0.224 30 S C 1.638 176.112 174.600 -0.210 0.000 0.996 30 S CA 0.216 58.262 58.200 -0.257 0.000 0.927 30 S CB -0.229 62.722 63.200 -0.416 0.000 0.774 30 S HN 0.379 nan 8.310 nan 0.000 0.524 31 Y N 2.550 122.842 120.300 -0.012 0.000 2.503 31 Y HA 0.368 4.918 4.550 0.001 0.000 0.277 31 Y C 1.109 177.016 175.900 0.011 0.000 1.102 31 Y CA -0.406 57.693 58.100 -0.001 0.000 1.261 31 Y CB 0.050 38.504 38.460 -0.010 0.000 1.096 31 Y HN 0.580 nan 8.280 nan 0.000 0.546 32 E N -1.044 119.249 120.200 0.156 0.000 2.359 32 E HA 0.566 4.916 4.350 0.001 0.000 0.266 32 E C -0.932 175.716 176.600 0.079 0.000 0.920 32 E CA -0.965 55.501 56.400 0.111 0.000 0.788 32 E CB 2.603 32.368 29.700 0.108 0.000 1.279 32 E HN -0.100 nan 8.360 nan 0.000 0.438 33 T N -0.016 114.586 114.554 0.080 0.000 2.896 33 T HA 0.326 4.677 4.350 0.001 0.000 0.297 33 T C -1.623 173.133 174.700 0.093 0.000 1.108 33 T CA -0.651 61.493 62.100 0.075 0.000 1.004 33 T CB 1.491 70.401 68.868 0.070 0.000 1.159 33 T HN 0.659 nan 8.240 nan 0.000 0.499 34 D N 2.578 123.034 120.400 0.094 0.000 2.449 34 D HA 0.318 4.959 4.640 0.001 0.000 0.250 34 D C 1.582 177.964 176.300 0.136 0.000 1.050 34 D CA -0.826 53.245 54.000 0.118 0.000 1.024 34 D CB 0.481 41.338 40.800 0.096 0.000 1.218 34 D HN 0.342 nan 8.370 nan 0.000 0.566 35 I N 0.427 121.094 120.570 0.160 0.000 2.163 35 I HA -0.247 3.923 4.170 0.001 0.000 0.243 35 I C 2.493 178.677 176.117 0.112 0.000 1.085 35 I CA 1.604 63.013 61.300 0.182 0.000 1.347 35 I CB -1.811 36.267 38.000 0.129 0.000 1.044 35 I HN 0.618 nan 8.210 nan 0.000 0.408 36 A N 1.140 123.989 122.820 0.047 0.000 1.851 36 A HA -0.253 4.068 4.320 0.001 0.000 0.216 36 A C 2.031 179.639 177.584 0.041 0.000 1.195 36 A CA 2.347 54.392 52.037 0.013 0.000 0.622 36 A CB -0.905 18.094 19.000 -0.002 0.000 0.831 36 A HN 0.376 nan 8.150 nan 0.000 0.444 37 D N -0.215 120.215 120.400 0.050 0.000 2.104 37 D HA -0.156 4.485 4.640 0.001 0.000 0.194 37 D C 1.887 178.232 176.300 0.076 0.000 0.994 37 D CA 1.060 55.087 54.000 0.046 0.000 0.830 37 D CB -0.440 40.383 40.800 0.038 0.000 0.959 37 D HN 0.292 nan 8.370 nan 0.000 0.452 38 L N 0.547 121.843 121.223 0.121 0.000 2.017 38 L HA -0.167 4.174 4.340 0.001 0.000 0.208 38 L C 2.239 179.245 176.870 0.226 0.000 1.073 38 L CA 1.601 56.536 54.840 0.159 0.000 0.745 38 L CB -0.797 41.369 42.059 0.178 0.000 0.894 38 L HN 0.031 nan 8.230 nan 0.000 0.432 39 S N 0.055 115.926 115.700 0.285 0.000 2.359 39 S HA -0.183 4.287 4.470 0.001 0.000 0.224 39 S C 2.030 176.720 174.600 0.150 0.000 1.035 39 S CA 1.439 59.802 58.200 0.272 0.000 1.018 39 S CB -0.111 63.102 63.200 0.022 0.000 0.876 39 S HN 0.407 nan 8.310 nan 0.000 0.448 40 I N 2.365 122.984 120.570 0.082 0.000 2.226 40 I HA -0.140 4.030 4.170 0.001 0.000 0.245 40 I C 2.153 178.304 176.117 0.056 0.000 1.100 40 I CA 1.407 62.734 61.300 0.045 0.000 1.374 40 I CB -1.661 36.346 38.000 0.011 0.000 1.057 40 I HN 0.364 nan 8.210 nan 0.000 0.413 41 D N 0.986 121.427 120.400 0.068 0.000 2.092 41 D HA -0.167 4.473 4.640 0.001 0.000 0.193 41 D C 2.370 178.754 176.300 0.139 0.000 0.994 41 D CA 1.343 55.396 54.000 0.088 0.000 0.828 41 D CB -0.096 40.777 40.800 0.121 0.000 0.963 41 D HN 0.337 nan 8.370 nan 0.000 0.450 42 I N 0.884 121.540 120.570 0.142 0.000 2.179 42 I HA -0.255 3.915 4.170 0.001 0.000 0.242 42 I C 2.548 178.736 176.117 0.119 0.000 1.088 42 I CA 1.043 62.423 61.300 0.132 0.000 1.357 42 I CB -0.239 37.850 38.000 0.148 0.000 1.051 42 I HN -0.064 nan 8.210 nan 0.000 0.409 43 K N 1.244 121.714 120.400 0.116 0.000 2.147 43 K HA -0.217 4.104 4.320 0.001 0.000 0.205 43 K C 2.005 178.646 176.600 0.068 0.000 1.049 43 K CA 1.471 57.809 56.287 0.085 0.000 0.936 43 K CB 0.073 32.612 32.500 0.065 0.000 0.722 43 K HN -0.018 nan 8.250 nan 0.000 0.446 44 K N -0.698 119.745 120.400 0.071 0.000 2.418 44 K HA 0.057 4.378 4.320 0.001 0.000 0.195 44 K C 0.286 176.940 176.600 0.091 0.000 1.035 44 K CA 0.766 57.092 56.287 0.064 0.000 1.003 44 K CB 0.459 32.987 32.500 0.046 0.000 0.793 44 K HN 0.378 nan 8.250 nan 0.000 0.494 45 G N 0.825 109.689 108.800 0.107 0.000 2.289 45 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 45 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 45 G C -0.558 174.431 174.900 0.149 0.000 1.089 45 G CA 0.041 45.203 45.100 0.103 0.000 0.939 45 G HN 0.294 nan 8.290 nan 0.000 0.499 46 Y N 0.600 120.912 120.300 0.020 0.000 2.511 46 Y HA 0.413 4.964 4.550 0.001 0.000 0.332 46 Y C 1.209 177.117 175.900 0.012 0.000 1.177 46 Y CA -0.212 57.897 58.100 0.016 0.000 1.422 46 Y CB 0.830 39.300 38.460 0.016 0.000 1.271 46 Y HN 0.372 nan 8.280 nan 0.000 0.550 47 E N 1.996 121.953 120.200 -0.406 0.000 2.463 47 E HA 0.188 4.539 4.350 0.001 0.000 0.193 47 E C 1.484 177.692 176.600 -0.653 0.000 1.041 47 E CA 0.522 56.691 56.400 -0.386 0.000 0.879 47 E CB 0.432 30.018 29.700 -0.191 0.000 0.997 47 E HN 0.833 nan 8.360 nan 0.000 0.478 48 G N 1.201 109.071 108.800 -1.550 0.000 3.141 48 G HA2 0.265 4.226 3.960 0.001 0.000 0.218 48 G HA3 0.265 4.226 3.960 0.001 0.000 0.218 48 G C 0.422 175.054 174.900 -0.447 0.000 1.170 48 G CA -0.102 44.360 45.100 -1.062 0.000 0.769 48 G HN 0.297 nan 8.290 nan 0.000 0.546 49 I N -3.083 117.283 120.570 -0.340 0.000 2.865 49 I HA 0.694 4.865 4.170 0.001 0.000 0.302 49 I C -1.309 174.754 176.117 -0.091 0.000 1.140 49 I CA -1.692 59.556 61.300 -0.087 0.000 1.021 49 I CB 2.538 40.576 38.000 0.064 0.000 1.233 49 I HN -0.228 nan 8.210 nan 0.000 0.427 50 I N 4.920 125.439 120.570 -0.085 0.000 2.493 50 I HA 0.290 4.460 4.170 0.001 0.000 0.279 50 I C -0.670 175.375 176.117 -0.120 0.000 1.045 50 I CA -0.891 60.347 61.300 -0.103 0.000 1.106 50 I CB 1.786 39.710 38.000 -0.128 0.000 1.216 50 I HN 0.338 nan 8.210 nan 0.000 0.459 51 V N 7.005 126.878 119.914 -0.069 0.000 2.439 51 V HA 0.157 4.277 4.120 0.001 0.000 0.271 51 V C 0.317 176.379 176.094 -0.053 0.000 1.040 51 V CA -0.214 62.066 62.300 -0.033 0.000 1.002 51 V CB 1.102 32.926 31.823 0.002 0.000 1.000 51 V HN 0.370 nan 8.190 nan 0.000 0.477 52 V N 4.287 124.132 119.914 -0.116 0.000 2.459 52 V HA 0.386 4.507 4.120 0.001 0.000 0.295 52 V C -0.094 175.781 176.094 -0.365 0.000 1.029 52 V CA -0.701 61.481 62.300 -0.197 0.000 0.874 52 V CB 1.990 33.682 31.823 -0.219 0.000 0.985 52 V HN 0.823 nan 8.190 nan 0.000 0.438 53 D N 3.139 123.278 120.400 -0.435 0.000 2.317 53 D HA 0.268 4.909 4.640 0.001 0.000 0.234 53 D C 0.557 176.577 176.300 -0.466 0.000 1.112 53 D CA -0.128 53.428 54.000 -0.740 0.000 0.840 53 D CB 2.143 42.744 40.800 -0.332 0.000 1.078 53 D HN 0.274 nan 8.370 nan 0.000 0.486 54 V N 4.443 124.077 119.914 -0.466 0.000 3.306 54 V HA 0.006 4.126 4.120 0.001 0.000 0.264 54 V C 1.400 177.372 176.094 -0.204 0.000 1.149 54 V CA 0.513 62.662 62.300 -0.251 0.000 1.143 54 V CB -0.414 31.308 31.823 -0.169 0.000 0.767 54 V HN 0.398 nan 8.190 nan 0.000 0.476 55 R N 0.775 121.105 120.500 -0.283 0.000 2.822 55 R HA 0.116 4.457 4.340 0.001 0.000 0.277 55 R C 0.072 176.332 176.300 -0.066 0.000 1.102 55 R CA -0.296 55.691 56.100 -0.189 0.000 1.207 55 R CB 0.076 30.094 30.300 -0.469 0.000 1.139 55 R HN 0.223 nan 8.270 nan 0.000 0.557 56 D N 0.002 120.435 120.400 0.055 0.000 2.378 56 D HA -0.011 4.629 4.640 0.001 0.000 0.238 56 D C 1.006 177.335 176.300 0.048 0.000 1.180 56 D CA 0.362 54.397 54.000 0.058 0.000 0.895 56 D CB 0.689 41.559 40.800 0.116 0.000 1.192 56 D HN 0.603 nan 8.370 nan 0.000 0.438 57 A N 1.561 124.395 122.820 0.023 0.000 1.917 57 A HA -0.254 4.066 4.320 0.001 0.000 0.219 57 A C 1.931 179.583 177.584 0.112 0.000 1.182 57 A CA 1.913 53.968 52.037 0.031 0.000 0.633 57 A CB -0.421 18.578 19.000 -0.002 0.000 0.819 57 A HN 0.573 nan 8.150 nan 0.000 0.448 58 E N 0.262 120.526 120.200 0.106 0.000 2.077 58 E HA -0.057 4.294 4.350 0.001 0.000 0.193 58 E C 2.048 178.741 176.600 0.155 0.000 0.989 58 E CA 1.629 58.102 56.400 0.122 0.000 0.800 58 E CB -0.568 29.196 29.700 0.107 0.000 0.746 58 E HN 0.463 nan 8.360 nan 0.000 0.452 59 A N -0.339 122.591 122.820 0.184 0.000 1.902 59 A HA -0.200 4.120 4.320 0.001 0.000 0.217 59 A C 2.272 179.920 177.584 0.106 0.000 1.181 59 A CA 1.664 53.815 52.037 0.190 0.000 0.623 59 A CB -1.079 18.045 19.000 0.207 0.000 0.818 59 A HN 0.537 nan 8.150 nan 0.000 0.443 60 Y N 0.218 120.513 120.300 -0.009 0.000 2.242 60 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 60 Y C 2.255 178.242 175.900 0.145 0.000 1.137 60 Y CA 2.180 60.291 58.100 0.018 0.000 1.181 60 Y CB -0.142 38.265 38.460 -0.088 0.000 0.989 60 Y HN 0.263 nan 8.280 nan 0.000 0.527 61 K N 0.045 120.589 120.400 0.241 0.000 2.217 61 K HA -0.126 4.195 4.320 0.001 0.000 0.202 61 K C 1.844 178.479 176.600 0.058 0.000 1.051 61 K CA 1.316 57.703 56.287 0.165 0.000 0.952 61 K CB 0.020 32.619 32.500 0.165 0.000 0.736 61 K HN 0.435 nan 8.250 nan 0.000 0.453 62 E N -0.629 119.604 120.200 0.056 0.000 2.107 62 E HA -0.090 4.261 4.350 0.001 0.000 0.191 62 E C 0.280 176.863 176.600 -0.029 0.000 0.982 62 E CA 0.902 57.323 56.400 0.034 0.000 0.809 62 E CB 0.193 29.942 29.700 0.081 0.000 0.756 62 E HN 0.442 nan 8.360 nan 0.000 0.459 63 C N -0.551 118.703 119.300 -0.078 0.000 3.099 63 C HA 0.575 5.036 4.460 0.001 0.000 0.357 63 C C -1.486 173.377 174.990 -0.212 0.000 1.171 63 C CA -1.149 57.750 59.018 -0.197 0.000 1.129 63 C CB 0.434 28.118 27.740 -0.093 0.000 1.420 63 C HN 0.531 nan 8.230 nan 0.000 0.510 64 H N 0.168 119.081 119.070 -0.262 0.000 2.967 64 H HA 0.732 5.288 4.556 0.000 0.000 0.318 64 H C -1.062 174.109 175.328 -0.262 0.000 1.375 64 H CA -1.050 54.834 56.048 -0.273 0.000 1.132 64 H CB 0.222 29.659 29.762 -0.543 0.000 1.848 64 H HN 0.840 nan 8.280 nan 0.000 0.524 65 I N 1.982 122.463 120.570 -0.149 0.000 2.710 65 I HA 0.127 4.297 4.170 0.001 0.000 0.286 65 I C -2.063 173.973 176.117 -0.135 0.000 1.181 65 I CA -1.520 59.467 61.300 -0.522 0.000 1.430 65 I CB 0.382 37.704 38.000 -1.130 0.000 1.367 65 I HN 0.413 nan 8.210 nan 0.000 0.577 66 P HA -0.083 nan 4.420 nan 0.000 0.261 66 P C 0.544 177.858 177.300 0.023 0.000 1.173 66 P CA 0.769 63.870 63.100 0.001 0.000 0.760 66 P CB 0.302 32.033 31.700 0.052 0.000 0.783 67 T N -1.002 113.604 114.554 0.086 0.000 6.157 67 T HA -0.253 4.097 4.350 0.001 0.000 0.281 67 T C 0.237 174.966 174.700 0.048 0.000 2.039 67 T CA 0.667 62.806 62.100 0.063 0.000 3.312 67 T CB -2.373 66.516 68.868 0.035 0.000 1.589 67 T HN 0.632 nan 8.240 nan 0.000 1.129 68 A N 1.062 123.928 122.820 0.076 0.000 2.316 68 A HA 0.799 5.119 4.320 0.001 0.000 0.284 68 A C 0.694 178.304 177.584 0.043 0.000 1.115 68 A CA -0.568 51.509 52.037 0.065 0.000 0.812 68 A CB 0.414 19.518 19.000 0.174 0.000 1.064 68 A HN 1.334 nan 8.150 nan 0.000 0.489 69 I N -0.552 119.992 120.570 -0.043 0.000 2.793 69 I HA 0.695 4.865 4.170 0.001 0.000 0.313 69 I C 0.162 176.030 176.117 -0.415 0.000 0.998 69 I CA -0.551 60.640 61.300 -0.182 0.000 1.140 69 I CB 1.963 39.867 38.000 -0.160 0.000 1.327 69 I HN 0.436 nan 8.210 nan 0.000 0.491 70 S N 4.860 120.093 115.700 -0.779 0.000 2.429 70 S HA 0.660 5.131 4.470 0.001 0.000 0.302 70 S C -0.623 173.707 174.600 -0.450 0.000 1.115 70 S CA -0.578 57.086 58.200 -0.895 0.000 1.095 70 S CB 0.025 62.345 63.200 -1.468 0.000 0.987 70 S HN 0.559 nan 8.310 nan 0.000 0.474 71 I N 6.427 126.807 120.570 -0.317 0.000 2.649 71 I HA 0.272 4.442 4.170 0.001 0.000 0.275 71 I C -2.573 173.440 176.117 -0.173 0.000 1.180 71 I CA -1.887 59.293 61.300 -0.201 0.000 1.049 71 I CB 2.123 40.054 38.000 -0.115 0.000 1.234 71 I HN 0.420 nan 8.210 nan 0.000 0.506 72 P HA -0.029 nan 4.420 nan 0.000 0.263 72 P C 1.183 178.414 177.300 -0.115 0.000 1.175 72 P CA 0.458 63.484 63.100 -0.124 0.000 0.761 72 P CB 0.886 32.531 31.700 -0.093 0.000 0.794 73 G N 3.749 112.492 108.800 -0.095 0.000 2.553 73 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 73 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 73 G C 0.766 175.604 174.900 -0.104 0.000 1.195 73 G CA 0.972 46.016 45.100 -0.093 0.000 0.779 73 G HN 0.684 nan 8.290 nan 0.000 0.577 74 N N -0.187 118.468 118.700 -0.075 0.000 2.466 74 N HA 0.114 4.854 4.740 0.001 0.000 0.211 74 N C 0.871 176.331 175.510 -0.083 0.000 1.256 74 N CA 0.485 53.492 53.050 -0.072 0.000 0.840 74 N CB 0.369 38.829 38.487 -0.046 0.000 1.079 74 N HN 0.476 nan 8.380 nan 0.000 0.466 75 K N 0.183 120.517 120.400 -0.110 0.000 2.553 75 K HA 0.279 4.600 4.320 0.001 0.000 0.205 75 K C -0.617 175.891 176.600 -0.153 0.000 1.168 75 K CA -0.270 55.950 56.287 -0.112 0.000 1.043 75 K CB 0.501 32.941 32.500 -0.100 0.000 0.967 75 K HN 0.139 nan 8.250 nan 0.000 0.585 76 I N 3.963 124.408 120.570 -0.208 0.000 2.379 76 I HA 0.098 4.269 4.170 0.001 0.000 0.290 76 I C -0.119 175.837 176.117 -0.268 0.000 1.063 76 I CA -0.144 60.962 61.300 -0.324 0.000 1.351 76 I CB 0.312 37.986 38.000 -0.544 0.000 1.410 76 I HN 0.302 nan 8.210 nan 0.000 0.505 77 N N 4.081 122.650 118.700 -0.218 0.000 3.364 77 N HA 0.207 4.947 4.740 0.001 0.000 0.294 77 N C -0.117 175.342 175.510 -0.086 0.000 1.562 77 N CA -0.794 52.174 53.050 -0.136 0.000 0.862 77 N CB 1.065 39.496 38.487 -0.092 0.000 1.691 77 N HN 0.348 nan 8.380 nan 0.000 0.572 78 E N -0.314 119.868 120.200 -0.031 0.000 2.347 78 E HA -0.064 4.286 4.350 0.001 0.000 0.196 78 E C 0.044 176.650 176.600 0.010 0.000 1.008 78 E CA 0.881 57.292 56.400 0.019 0.000 0.852 78 E CB -0.020 29.695 29.700 0.025 0.000 0.783 78 E HN 0.388 nan 8.360 nan 0.000 0.505 79 D N 0.017 120.406 120.400 -0.018 0.000 2.194 79 D HA -0.066 4.575 4.640 0.001 0.000 0.204 79 D C 1.630 177.915 176.300 -0.025 0.000 0.964 79 D CA 1.164 55.153 54.000 -0.019 0.000 0.846 79 D CB -0.033 40.750 40.800 -0.029 0.000 0.962 79 D HN 0.135 nan 8.370 nan 0.000 0.490 80 T N -1.464 113.062 114.554 -0.047 0.000 3.081 80 T HA 0.014 4.364 4.350 0.001 0.000 0.250 80 T C 1.569 176.243 174.700 -0.043 0.000 1.100 80 T CA 0.743 62.807 62.100 -0.060 0.000 1.038 80 T CB 0.116 68.925 68.868 -0.099 0.000 0.962 80 T HN 0.169 nan 8.240 nan 0.000 0.516 81 T N -0.366 114.183 114.554 -0.008 0.000 3.084 81 T HA 0.230 4.581 4.350 0.001 0.000 0.270 81 T C 1.560 176.370 174.700 0.183 0.000 1.008 81 T CA -0.561 61.571 62.100 0.054 0.000 0.900 81 T CB -0.019 68.849 68.868 -0.001 0.000 1.084 81 T HN 0.490 nan 8.240 nan 0.000 0.538 82 K N 1.645 122.109 120.400 0.106 0.000 2.148 82 K HA 0.043 4.363 4.320 0.001 0.000 0.204 82 K C 2.081 178.734 176.600 0.088 0.000 1.050 82 K CA 0.467 56.813 56.287 0.099 0.000 0.942 82 K CB -0.128 32.401 32.500 0.048 0.000 0.724 82 K HN 0.201 nan 8.250 nan 0.000 0.446 83 R N 0.776 121.316 120.500 0.065 0.000 2.297 83 R HA 0.224 4.564 4.340 0.001 0.000 0.197 83 R C 0.162 176.502 176.300 0.068 0.000 0.943 83 R CA -0.046 56.083 56.100 0.047 0.000 1.038 83 R CB -0.058 30.252 30.300 0.017 0.000 0.957 83 R HN 0.167 nan 8.270 nan 0.000 0.484 84 L N 0.990 122.289 121.223 0.126 0.000 2.305 84 L HA 0.149 4.490 4.340 0.001 0.000 0.281 84 L C 0.527 177.551 176.870 0.257 0.000 1.085 84 L CA -0.333 54.606 54.840 0.165 0.000 0.813 84 L CB 1.565 43.706 42.059 0.137 0.000 1.157 84 L HN -0.075 nan 8.230 nan 0.000 0.436 85 S N 2.418 118.215 115.700 0.162 0.000 2.481 85 S HA 0.097 4.567 4.470 0.001 0.000 0.276 85 S C 0.935 175.611 174.600 0.128 0.000 1.247 85 S CA -0.474 57.788 58.200 0.103 0.000 1.053 85 S CB 0.390 63.610 63.200 0.034 0.000 0.925 85 S HN 0.607 nan 8.310 nan 0.000 0.491 86 K N 3.062 123.447 120.400 -0.026 0.000 2.589 86 K HA 0.030 4.350 4.320 0.001 0.000 0.192 86 K C 0.905 177.465 176.600 -0.067 0.000 1.029 86 K CA 0.388 56.565 56.287 -0.183 0.000 1.031 86 K CB 0.150 32.389 32.500 -0.434 0.000 0.821 86 K HN 0.632 nan 8.250 nan 0.000 0.502 87 E N 0.762 120.948 120.200 -0.024 0.000 2.385 87 E HA 0.008 4.359 4.350 0.001 0.000 0.194 87 E C 0.141 176.735 176.600 -0.010 0.000 1.013 87 E CA 0.619 57.006 56.400 -0.021 0.000 0.866 87 E CB 0.316 30.002 29.700 -0.025 0.000 0.832 87 E HN 0.243 nan 8.360 nan 0.000 0.500 88 K N 0.624 121.028 120.400 0.006 0.000 2.139 88 K HA 0.441 4.761 4.320 0.001 0.000 0.243 88 K C -0.363 176.254 176.600 0.028 0.000 0.983 88 K CA -0.676 55.602 56.287 -0.014 0.000 0.890 88 K CB 2.248 34.721 32.500 -0.045 0.000 1.090 88 K HN -0.238 nan 8.250 nan 0.000 0.445 89 V N 2.954 122.873 119.914 0.008 0.000 2.364 89 V HA 0.161 4.281 4.120 0.001 0.000 0.272 89 V C -0.140 175.930 176.094 -0.040 0.000 1.036 89 V CA -0.711 61.602 62.300 0.020 0.000 0.880 89 V CB 0.771 32.623 31.823 0.048 0.000 0.991 89 V HN 0.506 nan 8.190 nan 0.000 0.460 90 I N 6.153 126.662 120.570 -0.101 0.000 2.529 90 I HA 0.249 4.419 4.170 0.001 0.000 0.284 90 I C 0.177 176.155 176.117 -0.231 0.000 1.082 90 I CA 0.501 61.621 61.300 -0.300 0.000 1.406 90 I CB 0.700 38.259 38.000 -0.735 0.000 1.405 90 I HN 0.410 nan 8.210 nan 0.000 0.548 91 I N 5.890 126.336 120.570 -0.207 0.000 2.448 91 I HA 0.213 4.383 4.170 0.001 0.000 0.281 91 I C 0.065 176.130 176.117 -0.086 0.000 1.027 91 I CA -0.539 60.705 61.300 -0.093 0.000 1.111 91 I CB 1.241 39.232 38.000 -0.016 0.000 1.236 91 I HN 0.601 nan 8.210 nan 0.000 0.452 92 T N 2.940 117.448 114.554 -0.078 0.000 2.918 92 T HA 0.653 5.004 4.350 0.001 0.000 0.283 92 T C -0.699 174.040 174.700 0.065 0.000 1.001 92 T CA -0.385 61.681 62.100 -0.055 0.000 1.041 92 T CB 1.626 70.485 68.868 -0.015 0.000 1.028 92 T HN 0.481 nan 8.240 nan 0.000 0.511 93 Y N -1.096 119.162 120.300 -0.070 0.000 2.474 93 Y HA 0.658 5.208 4.550 0.001 0.000 0.326 93 Y C -0.650 175.188 175.900 -0.103 0.000 1.160 93 Y CA -1.787 56.266 58.100 -0.077 0.000 1.056 93 Y CB 0.462 38.861 38.460 -0.101 0.000 1.330 93 Y HN 0.998 nan 8.280 nan 0.000 0.447 94 c N 2.780 121.420 118.600 0.067 0.000 2.942 94 c HA 0.498 5.068 4.570 0.001 0.000 0.353 94 c C 1.149 175.257 174.090 0.030 0.000 2.933 94 c CA -0.515 55.791 56.329 -0.039 0.000 1.840 94 c CB 0.019 42.561 42.510 0.053 0.000 2.833 94 c HN 1.097 nan 8.230 nan 0.000 0.440 95 W N 0.914 122.265 121.300 0.085 0.000 2.413 95 W HA 0.342 5.003 4.660 0.000 0.000 0.315 95 W C 1.327 177.873 176.519 0.045 0.000 1.186 95 W CA 1.740 59.135 57.345 0.083 0.000 1.326 95 W CB -0.701 28.790 29.460 0.053 0.000 1.153 95 W HN 0.980 nan 8.180 nan 0.000 0.489 96 G N -3.206 105.742 108.800 0.246 0.000 2.634 96 G HA2 0.253 4.213 3.960 0.001 0.000 0.309 96 G HA3 0.253 4.213 3.960 0.001 0.000 0.309 96 G C -2.471 172.401 174.900 -0.047 0.000 1.299 96 G CA -0.574 44.549 45.100 0.037 0.000 0.798 96 G HN -0.370 nan 8.290 nan 0.000 0.490 97 P HA 0.032 nan 4.420 nan 0.000 0.219 97 P C 1.629 178.930 177.300 0.002 0.000 1.146 97 P CA 1.913 64.962 63.100 -0.085 0.000 0.808 97 P CB 0.222 31.895 31.700 -0.045 0.000 0.779 98 A N -2.089 120.746 122.820 0.025 0.000 2.238 98 A HA 0.043 4.364 4.320 0.001 0.000 0.208 98 A C 1.040 178.650 177.584 0.042 0.000 1.177 98 A CA 0.093 52.149 52.037 0.033 0.000 0.804 98 A CB -1.075 17.942 19.000 0.028 0.000 0.823 98 A HN 0.321 nan 8.150 nan 0.000 0.482 99 c N -0.923 117.715 118.600 0.063 0.000 2.358 99 c HA 0.501 5.071 4.570 0.001 0.000 0.354 99 c C 1.263 175.390 174.090 0.061 0.000 1.183 99 c CA -0.553 55.828 56.329 0.087 0.000 2.150 99 c CB 0.387 43.001 42.510 0.173 0.000 2.361 99 c HN 0.638 nan 8.230 nan 0.000 0.535 100 N N 1.109 119.842 118.700 0.056 0.000 2.294 100 N HA 0.106 4.847 4.740 0.001 0.000 0.186 100 N C 1.767 177.298 175.510 0.035 0.000 1.107 100 N CA 0.647 53.719 53.050 0.037 0.000 0.884 100 N CB 0.139 38.641 38.487 0.026 0.000 1.030 100 N HN 0.938 nan 8.380 nan 0.000 0.482 101 G N 1.755 110.584 108.800 0.047 0.000 2.703 101 G HA2 -0.405 3.555 3.960 0.001 0.000 0.222 101 G HA3 -0.405 3.555 3.960 0.001 0.000 0.222 101 G C 1.550 176.460 174.900 0.016 0.000 1.183 101 G CA 1.449 46.567 45.100 0.029 0.000 0.775 101 G HN 0.375 nan 8.290 nan 0.000 0.615 102 A N -0.392 122.442 122.820 0.023 0.000 1.883 102 A HA -0.054 4.266 4.320 0.001 0.000 0.217 102 A C 2.569 180.178 177.584 0.040 0.000 1.186 102 A CA 2.752 54.806 52.037 0.030 0.000 0.624 102 A CB -1.041 17.987 19.000 0.047 0.000 0.822 102 A HN 0.373 nan 8.150 nan 0.000 0.444 103 T N -0.137 114.436 114.554 0.032 0.000 2.737 103 T HA -0.112 4.238 4.350 0.001 0.000 0.265 103 T C 1.951 176.664 174.700 0.022 0.000 1.038 103 T CA 1.630 63.745 62.100 0.025 0.000 1.144 103 T CB -0.197 68.679 68.868 0.013 0.000 0.866 103 T HN 0.535 nan 8.240 nan 0.000 0.434 104 K N 1.239 121.648 120.400 0.015 0.000 2.009 104 K HA -0.039 4.281 4.320 0.001 0.000 0.210 104 K C 2.715 179.318 176.600 0.005 0.000 1.049 104 K CA 1.346 57.635 56.287 0.002 0.000 0.929 104 K CB -0.405 32.092 32.500 -0.005 0.000 0.714 104 K HN 0.274 nan 8.250 nan 0.000 0.440 105 A N 1.574 124.404 122.820 0.018 0.000 1.908 105 A HA -0.185 4.136 4.320 0.001 0.000 0.218 105 A C 2.394 180.075 177.584 0.163 0.000 1.181 105 A CA 2.034 54.095 52.037 0.041 0.000 0.627 105 A CB -0.826 18.223 19.000 0.083 0.000 0.818 105 A HN 0.380 nan 8.150 nan 0.000 0.445 106 A N -0.199 122.715 122.820 0.156 0.000 1.940 106 A HA 0.083 4.404 4.320 0.001 0.000 0.219 106 A C 2.497 180.171 177.584 0.151 0.000 1.176 106 A CA 2.300 54.444 52.037 0.179 0.000 0.631 106 A CB -0.998 18.061 19.000 0.098 0.000 0.814 106 A HN 1.113 nan 8.150 nan 0.000 0.446 107 A N -0.147 122.717 122.820 0.073 0.000 1.877 107 A HA -0.159 4.162 4.320 0.001 0.000 0.216 107 A C 2.103 179.709 177.584 0.036 0.000 1.186 107 A CA 1.761 53.823 52.037 0.042 0.000 0.620 107 A CB -0.441 18.562 19.000 0.006 0.000 0.822 107 A HN 0.556 nan 8.150 nan 0.000 0.443 108 K N -1.434 118.953 120.400 -0.021 0.000 2.097 108 K HA -0.110 4.210 4.320 0.001 0.000 0.206 108 K C 1.648 178.186 176.600 -0.104 0.000 1.049 108 K CA 1.526 57.746 56.287 -0.112 0.000 0.933 108 K CB -0.346 32.010 32.500 -0.240 0.000 0.717 108 K HN 0.463 nan 8.250 nan 0.000 0.442 109 F N 1.075 121.020 119.950 -0.008 0.000 2.113 109 F HA -0.109 4.419 4.527 0.001 0.000 0.297 109 F C 2.546 178.441 175.800 0.159 0.000 1.103 109 F CA 1.187 59.198 58.000 0.019 0.000 1.248 109 F CB -0.652 38.306 39.000 -0.071 0.000 0.999 109 F HN -0.001 nan 8.300 nan 0.000 0.475 110 A N -0.767 122.230 122.820 0.295 0.000 1.972 110 A HA -0.252 4.068 4.320 0.001 0.000 0.219 110 A C 2.156 179.835 177.584 0.158 0.000 1.169 110 A CA 1.720 53.884 52.037 0.212 0.000 0.635 110 A CB -0.854 18.234 19.000 0.147 0.000 0.810 110 A HN 0.484 nan 8.150 nan 0.000 0.446 111 Q N -0.687 119.185 119.800 0.120 0.000 2.230 111 Q HA 0.050 4.391 4.340 0.001 0.000 0.202 111 Q C 1.277 177.332 176.000 0.092 0.000 0.963 111 Q CA 0.691 56.538 55.803 0.074 0.000 0.866 111 Q CB -0.092 28.664 28.738 0.030 0.000 0.931 111 Q HN 0.672 nan 8.270 nan 0.000 0.452 112 L N -0.510 120.814 121.223 0.168 0.000 2.627 112 L HA 0.196 4.536 4.340 0.001 0.000 0.232 112 L C 0.916 177.895 176.870 0.182 0.000 1.150 112 L CA 0.419 55.391 54.840 0.219 0.000 0.917 112 L CB 0.166 42.441 42.059 0.360 0.000 1.104 112 L HN 0.445 nan 8.230 nan 0.000 0.445 113 G N -0.402 108.474 108.800 0.128 0.000 2.136 113 G HA2 -0.301 3.659 3.960 0.001 0.000 0.242 113 G HA3 -0.301 3.659 3.960 0.001 0.000 0.242 113 G C 0.014 174.860 174.900 -0.089 0.000 0.989 113 G CA -0.306 44.787 45.100 -0.011 0.000 0.682 113 G HN 0.190 nan 8.290 nan 0.000 0.522 114 F N -0.813 119.193 119.950 0.094 0.000 2.399 114 F HA 0.713 5.240 4.527 0.001 0.000 0.328 114 F C 1.028 176.863 175.800 0.060 0.000 1.084 114 F CA -1.133 56.918 58.000 0.085 0.000 1.053 114 F CB 1.113 40.202 39.000 0.148 0.000 1.209 114 F HN -0.066 nan 8.300 nan 0.000 0.502 115 R N 2.002 122.633 120.500 0.219 0.000 3.266 115 R HA 0.335 4.676 4.340 0.001 0.000 0.224 115 R C -0.979 175.384 176.300 0.104 0.000 1.525 115 R CA -0.167 56.008 56.100 0.125 0.000 1.364 115 R CB -0.373 29.974 30.300 0.077 0.000 1.276 115 R HN 0.508 nan 8.270 nan 0.000 0.660 116 V N 2.388 122.372 119.914 0.117 0.000 2.953 116 V HA 0.452 4.573 4.120 0.001 0.000 0.304 116 V C -0.394 175.736 176.094 0.060 0.000 1.073 116 V CA -0.310 62.016 62.300 0.043 0.000 1.064 116 V CB 1.274 33.154 31.823 0.094 0.000 1.047 116 V HN 0.658 nan 8.190 nan 0.000 0.478 117 K N 3.322 123.736 120.400 0.023 0.000 2.589 117 K HA 0.337 4.657 4.320 0.001 0.000 0.253 117 K C -0.948 175.678 176.600 0.043 0.000 0.974 117 K CA -0.566 55.756 56.287 0.058 0.000 0.835 117 K CB 1.482 34.011 32.500 0.048 0.000 1.272 117 K HN 0.901 nan 8.250 nan 0.000 0.444 118 E N 3.516 123.757 120.200 0.069 0.000 2.313 118 E HA 0.243 4.593 4.350 0.001 0.000 0.272 118 E C -0.775 175.870 176.600 0.074 0.000 1.038 118 E CA -0.902 55.536 56.400 0.064 0.000 0.863 118 E CB 1.288 31.026 29.700 0.063 0.000 1.060 118 E HN 0.250 nan 8.360 nan 0.000 0.402 119 L N 4.685 125.959 121.223 0.085 0.000 2.270 119 L HA 0.275 4.616 4.340 0.001 0.000 0.286 119 L C -0.385 176.532 176.870 0.079 0.000 1.059 119 L CA -0.565 54.331 54.840 0.093 0.000 0.839 119 L CB 0.336 42.456 42.059 0.103 0.000 1.221 119 L HN 0.596 nan 8.230 nan 0.000 0.431 120 I N 2.962 123.579 120.570 0.078 0.000 2.598 120 I HA 0.542 4.713 4.170 0.001 0.000 0.284 120 I C 1.037 177.156 176.117 0.005 0.000 1.140 120 I CA 0.540 61.870 61.300 0.049 0.000 1.420 120 I CB 0.121 38.175 38.000 0.090 0.000 1.387 120 I HN 0.820 nan 8.210 nan 0.000 0.553 121 G N 3.319 111.976 108.800 -0.238 0.000 2.436 121 G HA2 0.049 4.010 3.960 0.001 0.000 0.204 121 G HA3 0.049 4.010 3.960 0.001 0.000 0.204 121 G C 0.774 175.435 174.900 -0.399 0.000 1.026 121 G CA -0.126 44.500 45.100 -0.790 0.000 0.658 121 G HN 1.982 nan 8.290 nan 0.000 0.499 122 G N 0.437 109.193 108.800 -0.072 0.000 2.645 122 G HA2 -0.105 3.855 3.960 0.001 0.000 0.246 122 G HA3 -0.105 3.855 3.960 0.001 0.000 0.246 122 G C 0.944 175.882 174.900 0.062 0.000 1.322 122 G CA 0.255 45.385 45.100 0.050 0.000 0.898 122 G HN 1.010 nan 8.290 nan 0.000 0.573 123 I N 0.988 121.610 120.570 0.086 0.000 2.264 123 I HA -0.142 4.029 4.170 0.001 0.000 0.248 123 I C 2.589 178.845 176.117 0.232 0.000 1.111 123 I CA 2.522 63.883 61.300 0.100 0.000 1.382 123 I CB -1.085 36.966 38.000 0.085 0.000 1.060 123 I HN 0.840 nan 8.210 nan 0.000 0.418 124 E N 0.299 120.642 120.200 0.238 0.000 2.049 124 E HA -0.271 4.079 4.350 0.001 0.000 0.198 124 E C 2.310 179.134 176.600 0.373 0.000 1.007 124 E CA 1.712 58.279 56.400 0.278 0.000 0.809 124 E CB -0.089 29.760 29.700 0.248 0.000 0.749 124 E HN 0.378 nan 8.360 nan 0.000 0.450 125 Y N -0.516 119.864 120.300 0.133 0.000 2.263 125 Y HA -0.197 4.354 4.550 0.001 0.000 0.292 125 Y C 2.038 177.988 175.900 0.083 0.000 1.130 125 Y CA 0.580 58.736 58.100 0.093 0.000 1.179 125 Y CB -1.062 37.453 38.460 0.092 0.000 0.998 125 Y HN 0.385 nan 8.280 nan 0.000 0.532 126 W N 1.806 123.180 121.300 0.123 0.000 2.355 126 W HA -0.223 4.438 4.660 0.001 0.000 0.309 126 W C 1.964 178.489 176.519 0.010 0.000 1.206 126 W CA 1.905 59.258 57.345 0.013 0.000 1.284 126 W CB -0.300 29.102 29.460 -0.097 0.000 1.145 126 W HN 0.080 nan 8.180 nan 0.000 0.502 127 R N 0.392 121.000 120.500 0.180 0.000 2.096 127 R HA -0.207 4.133 4.340 0.001 0.000 0.240 127 R C 2.299 178.573 176.300 -0.043 0.000 1.139 127 R CA 2.250 58.396 56.100 0.078 0.000 0.952 127 R CB -0.606 29.777 30.300 0.138 0.000 0.854 127 R HN 0.155 nan 8.270 nan 0.000 0.436 128 K N 0.103 120.494 120.400 -0.015 0.000 2.160 128 K HA -0.167 4.153 4.320 0.001 0.000 0.206 128 K C 1.941 178.463 176.600 -0.131 0.000 1.047 128 K CA 1.374 57.627 56.287 -0.057 0.000 0.930 128 K CB 0.061 32.535 32.500 -0.044 0.000 0.720 128 K HN 0.277 nan 8.250 nan 0.000 0.450 129 E N 0.658 120.727 120.200 -0.218 0.000 2.057 129 E HA 0.028 4.379 4.350 0.001 0.000 0.191 129 E C 0.385 176.767 176.600 -0.364 0.000 0.959 129 E CA 0.683 56.910 56.400 -0.288 0.000 0.828 129 E CB -0.214 29.270 29.700 -0.359 0.000 0.800 129 E HN 0.246 nan 8.360 nan 0.000 0.460 130 N N -0.341 117.981 118.700 -0.629 0.000 2.518 130 N HA 0.486 5.226 4.740 0.001 0.000 0.284 130 N C -0.249 175.048 175.510 -0.355 0.000 1.230 130 N CA -0.295 52.376 53.050 -0.632 0.000 0.941 130 N CB 1.425 39.197 38.487 -1.190 0.000 1.219 130 N HN 0.085 nan 8.380 nan 0.000 0.560 131 G N 0.586 109.319 108.800 -0.112 0.000 3.565 131 G HA2 0.450 4.410 3.960 0.001 0.000 0.346 131 G HA3 0.450 4.410 3.960 0.001 0.000 0.346 131 G C -0.090 174.911 174.900 0.168 0.000 1.363 131 G CA -0.535 44.589 45.100 0.039 0.000 1.134 131 G HN 0.505 nan 8.290 nan 0.000 0.471 132 L N -0.097 121.323 121.223 0.328 0.000 2.477 132 L HA 0.405 4.745 4.340 0.001 0.000 0.289 132 L C 0.641 177.514 176.870 0.005 0.000 1.279 132 L CA -0.321 54.648 54.840 0.215 0.000 0.825 132 L CB 0.214 42.345 42.059 0.121 0.000 1.085 132 L HN 0.646 nan 8.230 nan 0.000 0.548 133 E N 0.000 120.117 120.200 -0.138 0.000 2.725 133 E HA 0.000 4.350 4.350 0.001 0.000 0.291 133 E CA 0.000 56.273 56.400 -0.212 0.000 0.976 133 E CB 0.000 29.595 29.700 -0.175 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440