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 2boi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQQGVFTLPA RINFGVTVLV NSAATQHVEI FVDNEPRAAF SGVGTGDNNL DATA SEQUENCE GTKVINSGSG NVRVQITANG RQSDLVSSQL VLANKLNLAV VGSEDGTDMD DATA SEQUENCE YNDSIVILNW PLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 Q N 0.678 120.451 119.800 -0.046 0.000 2.349 2 Q HA 0.322 4.661 4.340 -0.001 0.000 0.287 2 Q C -0.503 175.446 176.000 -0.084 0.000 1.044 2 Q CA 0.614 56.380 55.803 -0.063 0.000 0.918 2 Q CB 0.409 29.102 28.738 -0.075 0.000 1.242 2 Q HN 0.591 nan 8.270 nan 0.000 0.405 3 Q N 1.163 120.908 119.800 -0.092 0.000 2.451 3 Q HA 0.394 4.734 4.340 -0.001 0.000 0.281 3 Q C 0.061 175.956 176.000 -0.174 0.000 1.099 3 Q CA 0.097 55.830 55.803 -0.117 0.000 0.806 3 Q CB 2.017 30.729 28.738 -0.044 0.000 1.419 3 Q HN 1.008 nan 8.270 nan 0.000 0.427 4 G N 0.089 108.710 108.800 -0.298 0.000 2.148 4 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 4 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 4 G C -0.221 174.318 174.900 -0.602 0.000 0.981 4 G CA 0.331 45.222 45.100 -0.350 0.000 0.670 4 G HN 0.319 nan 8.290 nan 0.000 0.528 5 V N 0.578 120.025 119.914 -0.778 0.000 2.417 5 V HA 0.818 4.938 4.120 -0.001 0.000 0.291 5 V C -0.372 175.280 176.094 -0.736 0.000 1.024 5 V CA -0.642 61.329 62.300 -0.549 0.000 0.861 5 V CB 1.234 32.900 31.823 -0.262 0.000 0.985 5 V HN 0.245 nan 8.190 nan 0.000 0.436 6 F N 1.113 121.057 119.950 -0.009 0.000 2.578 6 F HA 0.536 5.064 4.527 0.001 0.000 0.311 6 F C 0.395 176.142 175.800 -0.088 0.000 1.094 6 F CA -0.747 57.238 58.000 -0.025 0.000 0.923 6 F CB 2.166 41.157 39.000 -0.014 0.000 1.230 6 F HN 0.240 nan 8.300 nan 0.000 0.450 7 T N 4.377 118.999 114.554 0.112 0.000 2.738 7 T HA 0.559 4.909 4.350 -0.001 0.000 0.298 7 T C -0.276 174.363 174.700 -0.103 0.000 0.962 7 T CA -0.323 61.770 62.100 -0.011 0.000 0.972 7 T CB 0.274 69.146 68.868 0.006 0.000 0.928 7 T HN 0.164 nan 8.240 nan 0.000 0.474 8 L N 5.153 126.192 121.223 -0.306 0.000 2.387 8 L HA 0.514 4.854 4.340 -0.001 0.000 0.266 8 L C -1.980 174.677 176.870 -0.355 0.000 1.059 8 L CA -2.344 52.131 54.840 -0.608 0.000 0.801 8 L CB -0.021 41.405 42.059 -1.054 0.000 1.223 8 L HN 0.358 nan 8.230 nan 0.000 0.456 9 P HA 0.088 nan 4.420 nan 0.000 0.266 9 P C -1.074 176.128 177.300 -0.164 0.000 1.193 9 P CA -0.215 62.786 63.100 -0.165 0.000 0.770 9 P CB 0.353 31.993 31.700 -0.100 0.000 0.836 10 A N 3.503 126.273 122.820 -0.084 0.000 2.425 10 A HA 0.188 4.508 4.320 -0.001 0.000 0.249 10 A C 0.624 178.185 177.584 -0.038 0.000 1.084 10 A CA -0.224 51.778 52.037 -0.059 0.000 0.781 10 A CB -0.543 18.439 19.000 -0.030 0.000 1.019 10 A HN 0.683 nan 8.150 nan 0.000 0.490 11 R N -0.736 119.751 120.500 -0.021 0.000 3.651 11 R HA -0.175 4.164 4.340 -0.001 0.000 0.292 11 R C -0.384 175.927 176.300 0.018 0.000 1.161 11 R CA 0.960 57.064 56.100 0.007 0.000 0.787 11 R CB -1.967 28.338 30.300 0.008 0.000 1.249 11 R HN 0.705 nan 8.270 nan 0.000 0.476 12 I N 0.941 121.519 120.570 0.013 0.000 2.437 12 I HA 0.209 4.378 4.170 -0.001 0.000 0.298 12 I C 0.099 176.297 176.117 0.135 0.000 0.984 12 I CA -0.772 60.553 61.300 0.042 0.000 1.214 12 I CB 0.984 38.968 38.000 -0.026 0.000 1.365 12 I HN 0.061 nan 8.210 nan 0.000 0.469 13 N N 7.572 126.348 118.700 0.126 0.000 2.520 13 N HA 0.316 5.055 4.740 -0.001 0.000 0.273 13 N C -1.045 174.614 175.510 0.248 0.000 1.155 13 N CA 0.186 53.312 53.050 0.127 0.000 0.967 13 N CB 0.933 39.454 38.487 0.056 0.000 1.092 13 N HN 0.416 nan 8.380 nan 0.000 0.457 14 F N -1.990 117.990 119.950 0.050 0.000 2.613 14 F HA 0.763 5.289 4.527 -0.002 0.000 0.314 14 F C 0.250 176.116 175.800 0.111 0.000 1.075 14 F CA -1.356 56.714 58.000 0.117 0.000 0.945 14 F CB 0.883 39.939 39.000 0.093 0.000 1.310 14 F HN 0.298 nan 8.300 nan 0.000 0.467 15 G N 0.891 109.821 108.800 0.218 0.000 2.389 15 G HA2 0.583 4.543 3.960 -0.001 0.000 0.317 15 G HA3 0.583 4.543 3.960 -0.001 0.000 0.317 15 G C -1.800 173.208 174.900 0.180 0.000 1.137 15 G CA -0.972 44.186 45.100 0.095 0.000 0.870 15 G HN 0.691 nan 8.290 nan 0.000 0.496 16 V N 1.292 121.281 119.914 0.125 0.000 2.483 16 V HA 0.554 4.674 4.120 -0.001 0.000 0.297 16 V C -0.118 176.038 176.094 0.104 0.000 1.027 16 V CA -0.603 61.796 62.300 0.165 0.000 0.855 16 V CB 1.699 33.668 31.823 0.244 0.000 0.995 16 V HN 0.800 nan 8.190 nan 0.000 0.424 17 T N 4.157 118.695 114.554 -0.027 0.000 2.841 17 T HA 0.695 5.044 4.350 -0.001 0.000 0.283 17 T C -0.587 173.961 174.700 -0.253 0.000 1.000 17 T CA -0.483 61.561 62.100 -0.092 0.000 0.977 17 T CB 1.943 70.799 68.868 -0.019 0.000 0.979 17 T HN 0.344 nan 8.240 nan 0.000 0.446 18 V N 4.329 124.031 119.914 -0.354 0.000 2.540 18 V HA 0.566 4.685 4.120 -0.001 0.000 0.302 18 V C -0.608 175.393 176.094 -0.156 0.000 1.035 18 V CA -0.854 61.236 62.300 -0.349 0.000 0.873 18 V CB 1.631 33.071 31.823 -0.639 0.000 0.992 18 V HN 0.706 nan 8.190 nan 0.000 0.428 19 L N 5.216 126.377 121.223 -0.103 0.000 2.346 19 L HA 0.848 5.187 4.340 -0.001 0.000 0.274 19 L C -0.434 176.407 176.870 -0.048 0.000 1.007 19 L CA -1.019 53.789 54.840 -0.054 0.000 0.818 19 L CB 2.082 44.121 42.059 -0.035 0.000 1.284 19 L HN 0.584 nan 8.230 nan 0.000 0.424 20 V N -0.708 119.185 119.914 -0.034 0.000 2.769 20 V HA 0.620 4.740 4.120 -0.001 0.000 0.312 20 V C -0.634 175.446 176.094 -0.024 0.000 1.061 20 V CA -0.478 61.803 62.300 -0.033 0.000 0.931 20 V CB 2.076 33.876 31.823 -0.038 0.000 1.010 20 V HN 0.852 nan 8.190 nan 0.000 0.433 21 N N 2.405 121.090 118.700 -0.025 0.000 2.716 21 N HA 0.406 5.146 4.740 -0.001 0.000 0.245 21 N C -1.010 174.484 175.510 -0.027 0.000 1.495 21 N CA 0.006 53.044 53.050 -0.021 0.000 0.759 21 N CB 1.502 39.981 38.487 -0.014 0.000 1.261 21 N HN 0.854 nan 8.380 nan 0.000 0.515 22 S N -0.670 115.012 115.700 -0.029 0.000 2.552 22 S HA 0.564 5.034 4.470 -0.001 0.000 0.272 22 S C 0.100 174.683 174.600 -0.029 0.000 1.150 22 S CA -0.230 57.950 58.200 -0.033 0.000 0.849 22 S CB 1.441 64.616 63.200 -0.042 0.000 1.113 22 S HN 0.313 nan 8.310 nan 0.000 0.458 23 A N 1.776 124.581 122.820 -0.025 0.000 2.119 23 A HA 0.614 4.933 4.320 -0.001 0.000 0.216 23 A C 1.036 178.606 177.584 -0.023 0.000 1.152 23 A CA 0.948 52.973 52.037 -0.020 0.000 0.708 23 A CB -0.603 18.388 19.000 -0.015 0.000 0.805 23 A HN 1.263 nan 8.150 nan 0.000 0.460 24 A N 0.048 122.851 122.820 -0.029 0.000 2.309 24 A HA 0.537 4.856 4.320 -0.001 0.000 0.298 24 A C 0.376 177.926 177.584 -0.056 0.000 1.165 24 A CA -0.250 51.769 52.037 -0.029 0.000 0.821 24 A CB -0.087 18.899 19.000 -0.023 0.000 1.102 24 A HN 0.192 nan 8.150 nan 0.000 0.500 25 T N 3.574 118.087 114.554 -0.067 0.000 2.902 25 T HA 0.195 4.544 4.350 -0.001 0.000 0.301 25 T C 0.095 174.621 174.700 -0.290 0.000 1.012 25 T CA 0.259 62.266 62.100 -0.156 0.000 1.151 25 T CB 0.131 68.920 68.868 -0.131 0.000 0.946 25 T HN 0.619 nan 8.240 nan 0.000 0.542 26 Q N 2.589 122.192 119.800 -0.329 0.000 2.245 26 Q HA 0.320 4.660 4.340 -0.001 0.000 0.256 26 Q C -0.346 175.360 176.000 -0.490 0.000 0.942 26 Q CA -0.439 55.190 55.803 -0.291 0.000 0.896 26 Q CB 1.348 30.011 28.738 -0.125 0.000 1.272 26 Q HN 0.679 nan 8.270 nan 0.000 0.442 27 H N 0.735 119.835 119.070 0.052 0.000 2.906 27 H HA 0.392 4.947 4.556 -0.001 0.000 0.324 27 H C -0.791 174.588 175.328 0.084 0.000 0.973 27 H CA -0.390 55.699 56.048 0.069 0.000 1.321 27 H CB 1.352 31.148 29.762 0.056 0.000 1.535 27 H HN 0.199 nan 8.280 nan 0.000 0.518 28 V N 3.051 123.088 119.914 0.206 0.000 2.435 28 V HA 0.196 4.316 4.120 -0.001 0.000 0.290 28 V C 0.240 176.458 176.094 0.206 0.000 1.030 28 V CA -0.586 61.822 62.300 0.181 0.000 0.881 28 V CB 2.054 33.944 31.823 0.111 0.000 0.983 28 V HN 0.637 nan 8.190 nan 0.000 0.445 29 E N 4.283 124.564 120.200 0.135 0.000 2.210 29 E HA 0.564 4.913 4.350 -0.001 0.000 0.266 29 E C -1.386 175.196 176.600 -0.031 0.000 0.883 29 E CA -0.536 55.852 56.400 -0.020 0.000 0.761 29 E CB 1.380 30.981 29.700 -0.166 0.000 1.156 29 E HN 0.442 nan 8.360 nan 0.000 0.412 30 I N 4.985 125.506 120.570 -0.082 0.000 2.339 30 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 30 I C -0.489 175.536 176.117 -0.153 0.000 0.994 30 I CA -0.583 60.740 61.300 0.038 0.000 1.191 30 I CB 0.170 38.283 38.000 0.189 0.000 1.343 30 I HN 0.497 nan 8.210 nan 0.000 0.458 31 F N 5.019 125.051 119.950 0.135 0.000 2.422 31 F HA 0.557 5.084 4.527 -0.001 0.000 0.333 31 F C 0.331 176.200 175.800 0.114 0.000 1.095 31 F CA -0.841 57.219 58.000 0.100 0.000 1.038 31 F CB 1.840 40.880 39.000 0.067 0.000 1.156 31 F HN 0.032 nan 8.300 nan 0.000 0.483 32 V N 2.461 122.531 119.914 0.260 0.000 2.444 32 V HA 0.252 4.372 4.120 -0.001 0.000 0.294 32 V C -0.760 175.422 176.094 0.145 0.000 1.022 32 V CA -1.108 61.306 62.300 0.188 0.000 0.850 32 V CB 1.376 33.304 31.823 0.175 0.000 0.992 32 V HN 0.813 nan 8.190 nan 0.000 0.426 33 D N 3.824 124.286 120.400 0.102 0.000 2.708 33 D HA -0.238 4.401 4.640 -0.001 0.000 0.236 33 D C 0.737 177.084 176.300 0.078 0.000 1.146 33 D CA 1.393 55.432 54.000 0.066 0.000 0.662 33 D CB -1.101 39.729 40.800 0.049 0.000 1.059 33 D HN 1.036 nan 8.370 nan 0.000 0.428 34 N N -1.594 117.169 118.700 0.104 0.000 2.800 34 N HA -0.206 4.534 4.740 -0.001 0.000 0.250 34 N C -0.573 175.058 175.510 0.203 0.000 1.078 34 N CA 1.219 54.315 53.050 0.077 0.000 0.804 34 N CB -0.185 38.296 38.487 -0.010 0.000 1.135 34 N HN 0.355 nan 8.380 nan 0.000 0.565 35 E N 0.374 120.735 120.200 0.268 0.000 2.195 35 E HA 0.299 4.649 4.350 -0.001 0.000 0.271 35 E C -2.518 174.232 176.600 0.249 0.000 0.923 35 E CA -1.806 54.738 56.400 0.241 0.000 0.790 35 E CB 1.576 31.349 29.700 0.120 0.000 1.155 35 E HN 0.011 nan 8.360 nan 0.000 0.402 36 P HA 0.228 nan 4.420 nan 0.000 0.280 36 P C 0.085 177.302 177.300 -0.138 0.000 1.300 36 P CA -0.226 62.751 63.100 -0.206 0.000 0.785 36 P CB 0.876 32.491 31.700 -0.142 0.000 0.874 37 R N 1.972 122.376 120.500 -0.160 0.000 2.469 37 R HA 0.479 4.819 4.340 -0.001 0.000 0.250 37 R C 0.352 176.586 176.300 -0.111 0.000 0.909 37 R CA -0.109 55.940 56.100 -0.087 0.000 1.050 37 R CB 0.906 31.194 30.300 -0.019 0.000 1.256 37 R HN 0.526 nan 8.270 nan 0.000 0.550 38 A N 0.343 123.085 122.820 -0.130 0.000 2.566 38 A HA 0.803 5.123 4.320 -0.001 0.000 0.297 38 A C -1.590 175.923 177.584 -0.118 0.000 1.059 38 A CA -0.293 51.660 52.037 -0.141 0.000 0.691 38 A CB 1.740 20.698 19.000 -0.071 0.000 1.282 38 A HN 0.087 nan 8.150 nan 0.000 0.401 39 A N 1.006 123.693 122.820 -0.221 0.000 2.414 39 A HA 0.937 5.257 4.320 -0.001 0.000 0.306 39 A C -1.271 176.177 177.584 -0.226 0.000 1.054 39 A CA -0.432 51.549 52.037 -0.094 0.000 0.724 39 A CB 0.819 19.770 19.000 -0.082 0.000 1.267 39 A HN 1.007 nan 8.150 nan 0.000 0.418 40 F N 0.805 120.762 119.950 0.010 0.000 2.588 40 F HA 0.694 5.221 4.527 -0.001 0.000 0.310 40 F C 0.523 176.343 175.800 0.034 0.000 1.082 40 F CA -0.342 57.667 58.000 0.015 0.000 0.929 40 F CB 2.869 41.874 39.000 0.009 0.000 1.254 40 F HN 0.694 nan 8.300 nan 0.000 0.455 41 S N 0.854 116.678 115.700 0.207 0.000 2.546 41 S HA 1.002 5.471 4.470 -0.001 0.000 0.274 41 S C -0.781 173.843 174.600 0.039 0.000 1.121 41 S CA -0.429 57.825 58.200 0.090 0.000 0.887 41 S CB 2.115 65.395 63.200 0.133 0.000 1.094 41 S HN 1.379 nan 8.310 nan 0.000 0.474 42 G N -0.184 108.589 108.800 -0.045 0.000 2.342 42 G HA2 0.601 4.561 3.960 -0.001 0.000 0.297 42 G HA3 0.601 4.561 3.960 -0.001 0.000 0.297 42 G C -1.937 172.924 174.900 -0.064 0.000 1.313 42 G CA 0.011 45.092 45.100 -0.031 0.000 0.830 42 G HN 1.643 nan 8.290 nan 0.000 0.506 43 V N -1.082 118.809 119.914 -0.039 0.000 3.178 43 V HA 0.978 5.098 4.120 -0.001 0.000 0.302 43 V C 0.037 176.117 176.094 -0.024 0.000 1.262 43 V CA 1.047 63.322 62.300 -0.041 0.000 1.030 43 V CB 2.004 33.803 31.823 -0.039 0.000 1.074 43 V HN 2.828 nan 8.190 nan 0.000 0.438 44 G N 1.905 110.691 108.800 -0.023 0.000 2.316 44 G HA2 0.298 4.258 3.960 -0.001 0.000 0.468 44 G HA3 0.298 4.258 3.960 -0.001 0.000 0.468 44 G C -0.063 174.827 174.900 -0.016 0.000 1.523 44 G CA 0.349 45.440 45.100 -0.016 0.000 0.972 44 G HN 1.673 nan 8.290 nan 0.000 0.667 45 T N -1.911 112.635 114.554 -0.012 0.000 3.069 45 T HA 0.431 4.780 4.350 -0.001 0.000 0.252 45 T C 1.456 176.150 174.700 -0.009 0.000 1.053 45 T CA 1.215 63.308 62.100 -0.012 0.000 0.964 45 T CB 0.917 69.778 68.868 -0.011 0.000 1.005 45 T HN 1.681 nan 8.240 nan 0.000 0.532 46 G N 0.991 109.786 108.800 -0.008 0.000 4.291 46 G HA2 0.407 4.367 3.960 -0.001 0.000 0.304 46 G HA3 0.407 4.367 3.960 -0.001 0.000 0.304 46 G C -0.289 174.608 174.900 -0.005 0.000 1.264 46 G CA -0.537 44.559 45.100 -0.005 0.000 1.039 46 G HN 0.286 nan 8.290 nan 0.000 0.578 47 D N -0.051 120.344 120.400 -0.007 0.000 2.705 47 D HA -0.187 4.453 4.640 -0.001 0.000 0.240 47 D C 0.316 176.611 176.300 -0.008 0.000 1.137 47 D CA 0.474 54.469 54.000 -0.008 0.000 0.677 47 D CB -1.112 39.684 40.800 -0.006 0.000 1.049 47 D HN 0.454 nan 8.370 nan 0.000 0.427 48 N N 1.411 120.105 118.700 -0.009 0.000 2.452 48 N HA 0.045 4.784 4.740 -0.001 0.000 0.266 48 N C -0.576 174.932 175.510 -0.004 0.000 1.175 48 N CA -0.116 52.931 53.050 -0.004 0.000 0.945 48 N CB 0.446 38.930 38.487 -0.005 0.000 1.063 48 N HN 0.209 nan 8.380 nan 0.000 0.472 49 N N 4.377 123.079 118.700 0.004 0.000 2.420 49 N HA 0.115 4.854 4.740 -0.001 0.000 0.249 49 N C 0.374 175.902 175.510 0.031 0.000 1.033 49 N CA -0.198 52.857 53.050 0.008 0.000 0.944 49 N CB 0.413 38.906 38.487 0.009 0.000 1.113 49 N HN 0.575 nan 8.380 nan 0.000 0.502 50 L N 2.561 123.811 121.223 0.044 0.000 2.612 50 L HA 0.280 4.620 4.340 -0.001 0.000 0.230 50 L C 1.304 178.295 176.870 0.201 0.000 1.140 50 L CA 0.030 54.943 54.840 0.122 0.000 0.896 50 L CB -1.027 41.131 42.059 0.165 0.000 1.065 50 L HN 0.769 nan 8.230 nan 0.000 0.447 51 G N 0.099 108.984 108.800 0.142 0.000 2.685 51 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.387 51 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.387 51 G C -0.487 174.553 174.900 0.233 0.000 1.324 51 G CA -0.653 44.541 45.100 0.157 0.000 0.878 51 G HN 0.007 nan 8.290 nan 0.000 0.527 52 T N 1.218 115.887 114.554 0.192 0.000 2.861 52 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 52 T C -0.200 174.593 174.700 0.154 0.000 1.003 52 T CA -0.632 61.583 62.100 0.191 0.000 0.977 52 T CB 1.764 70.689 68.868 0.095 0.000 0.996 52 T HN 0.654 nan 8.240 nan 0.000 0.448 53 K N 1.641 122.149 120.400 0.182 0.000 2.316 53 K HA 0.718 5.038 4.320 -0.001 0.000 0.251 53 K C -1.180 175.394 176.600 -0.043 0.000 0.934 53 K CA -0.904 55.392 56.287 0.015 0.000 0.802 53 K CB 2.518 34.957 32.500 -0.103 0.000 1.171 53 K HN 0.262 nan 8.250 nan 0.000 0.426 54 V N 4.852 124.705 119.914 -0.102 0.000 2.398 54 V HA 0.507 4.626 4.120 -0.001 0.000 0.286 54 V C -0.061 175.890 176.094 -0.238 0.000 1.026 54 V CA -0.617 61.583 62.300 -0.166 0.000 0.868 54 V CB 0.802 32.575 31.823 -0.084 0.000 0.982 54 V HN 0.686 nan 8.190 nan 0.000 0.443 55 I N 1.355 121.662 120.570 -0.439 0.000 3.174 55 I HA 0.649 4.819 4.170 -0.001 0.000 0.313 55 I C -0.708 175.201 176.117 -0.347 0.000 1.155 55 I CA -0.897 60.177 61.300 -0.378 0.000 0.977 55 I CB 2.405 40.189 38.000 -0.359 0.000 1.248 55 I HN 0.473 nan 8.210 nan 0.000 0.453 56 N N 1.341 119.989 118.700 -0.086 0.000 2.473 56 N HA 0.188 4.928 4.740 -0.001 0.000 0.291 56 N C 0.615 176.280 175.510 0.258 0.000 1.083 56 N CA -0.000 53.100 53.050 0.084 0.000 0.951 56 N CB 1.965 40.478 38.487 0.043 0.000 1.164 56 N HN 0.837 nan 8.380 nan 0.000 0.480 57 S N 1.847 117.726 115.700 0.298 0.000 2.603 57 S HA 0.138 4.608 4.470 -0.001 0.000 0.220 57 S C 1.317 175.954 174.600 0.063 0.000 0.967 57 S CA 0.451 58.759 58.200 0.180 0.000 0.920 57 S CB -0.468 62.664 63.200 -0.114 0.000 0.773 57 S HN 0.954 nan 8.310 nan 0.000 0.529 58 G N 2.311 111.146 108.800 0.060 0.000 2.611 58 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.301 58 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.301 58 G C 1.105 176.008 174.900 0.005 0.000 1.233 58 G CA 1.447 46.567 45.100 0.033 0.000 0.993 58 G HN 1.405 nan 8.290 nan 0.000 0.553 59 S N 0.467 116.168 115.700 0.001 0.000 2.515 59 S HA 0.353 4.822 4.470 -0.001 0.000 0.231 59 S C 2.211 176.788 174.600 -0.037 0.000 0.987 59 S CA 1.675 59.867 58.200 -0.013 0.000 0.936 59 S CB 0.114 63.311 63.200 -0.006 0.000 0.766 59 S HN 2.839 nan 8.310 nan 0.000 0.528 60 G N 1.265 110.031 108.800 -0.056 0.000 2.229 60 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.189 60 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.189 60 G C -0.112 174.724 174.900 -0.107 0.000 1.000 60 G CA -0.134 44.896 45.100 -0.116 0.000 0.663 60 G HN 0.659 nan 8.290 nan 0.000 0.493 61 N N 0.698 119.370 118.700 -0.047 0.000 2.439 61 N HA 0.442 5.182 4.740 -0.001 0.000 0.243 61 N C -0.383 175.133 175.510 0.011 0.000 1.088 61 N CA -0.189 52.848 53.050 -0.021 0.000 0.940 61 N CB 0.628 39.111 38.487 -0.005 0.000 1.180 61 N HN 0.040 nan 8.380 nan 0.000 0.505 62 V N 3.562 123.479 119.914 0.005 0.000 2.513 62 V HA 0.485 4.604 4.120 -0.001 0.000 0.299 62 V C 0.060 176.231 176.094 0.128 0.000 1.035 62 V CA -0.774 61.572 62.300 0.077 0.000 0.889 62 V CB 1.556 33.353 31.823 -0.043 0.000 0.988 62 V HN 0.643 nan 8.190 nan 0.000 0.440 63 R N 2.968 123.589 120.500 0.202 0.000 2.628 63 R HA 0.759 5.099 4.340 -0.001 0.000 0.288 63 R C -1.942 174.539 176.300 0.302 0.000 0.980 63 R CA -0.469 55.737 56.100 0.176 0.000 0.891 63 R CB 2.249 32.612 30.300 0.106 0.000 1.188 63 R HN 0.524 nan 8.270 nan 0.000 0.450 64 V N 4.217 124.270 119.914 0.233 0.000 2.398 64 V HA 0.357 4.477 4.120 -0.001 0.000 0.286 64 V C -0.331 175.896 176.094 0.221 0.000 1.026 64 V CA -0.508 61.944 62.300 0.253 0.000 0.868 64 V CB 1.400 33.374 31.823 0.251 0.000 0.982 64 V HN 0.748 nan 8.190 nan 0.000 0.443 65 Q N 4.425 124.385 119.800 0.266 0.000 2.356 65 Q HA 0.728 5.068 4.340 -0.001 0.000 0.270 65 Q C -1.710 174.400 176.000 0.183 0.000 1.058 65 Q CA -0.654 55.288 55.803 0.231 0.000 0.802 65 Q CB 2.236 31.186 28.738 0.353 0.000 1.303 65 Q HN 0.759 nan 8.270 nan 0.000 0.444 66 I N 2.798 123.453 120.570 0.141 0.000 2.533 66 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 66 I C -0.428 175.758 176.117 0.115 0.000 1.056 66 I CA -0.734 60.639 61.300 0.120 0.000 1.057 66 I CB 2.287 40.339 38.000 0.086 0.000 1.240 66 I HN 0.688 nan 8.210 nan 0.000 0.423 67 T N 2.379 117.020 114.554 0.145 0.000 2.907 67 T HA 0.943 5.293 4.350 -0.001 0.000 0.292 67 T C -0.724 174.080 174.700 0.174 0.000 1.043 67 T CA -0.827 61.363 62.100 0.149 0.000 1.003 67 T CB 2.418 71.378 68.868 0.154 0.000 1.084 67 T HN 0.843 nan 8.240 nan 0.000 0.483 68 A N 1.910 124.809 122.820 0.132 0.000 2.589 68 A HA 0.708 5.028 4.320 -0.001 0.000 0.296 68 A C 0.045 177.679 177.584 0.084 0.000 1.062 68 A CA -0.939 51.161 52.037 0.105 0.000 0.686 68 A CB 0.688 19.701 19.000 0.022 0.000 1.282 68 A HN 0.978 nan 8.150 nan 0.000 0.404 69 N N 0.376 119.126 118.700 0.084 0.000 2.708 69 N HA -0.231 4.509 4.740 -0.001 0.000 0.249 69 N C 1.041 176.582 175.510 0.052 0.000 1.097 69 N CA 2.634 55.718 53.050 0.056 0.000 0.710 69 N CB -1.198 37.307 38.487 0.030 0.000 1.032 69 N HN 2.416 nan 8.380 nan 0.000 0.551 70 G N -0.449 108.392 108.800 0.068 0.000 2.162 70 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 70 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 70 G C 0.052 174.975 174.900 0.039 0.000 0.976 70 G CA 0.926 46.052 45.100 0.042 0.000 0.655 70 G HN 0.908 nan 8.290 nan 0.000 0.533 71 R N -0.959 119.570 120.500 0.049 0.000 2.837 71 R HA 0.681 5.020 4.340 -0.001 0.000 0.271 71 R C -0.589 175.741 176.300 0.051 0.000 0.993 71 R CA -1.112 55.012 56.100 0.040 0.000 0.931 71 R CB 1.018 31.335 30.300 0.028 0.000 1.206 71 R HN 0.030 nan 8.270 nan 0.000 0.474 72 Q N 1.434 121.262 119.800 0.046 0.000 2.289 72 Q HA 0.148 4.487 4.340 -0.001 0.000 0.273 72 Q C -0.298 175.728 176.000 0.043 0.000 1.029 72 Q CA 0.295 56.130 55.803 0.053 0.000 0.896 72 Q CB 1.305 30.071 28.738 0.047 0.000 1.182 72 Q HN 0.556 nan 8.270 nan 0.000 0.385 73 S N 1.845 117.573 115.700 0.047 0.000 2.585 73 S HA 0.019 4.488 4.470 -0.001 0.000 0.273 73 S C -0.028 174.600 174.600 0.046 0.000 1.339 73 S CA -0.563 57.654 58.200 0.028 0.000 1.028 73 S CB 0.556 63.767 63.200 0.019 0.000 0.906 73 S HN 0.474 nan 8.310 nan 0.000 0.528 74 D N 1.268 121.694 120.400 0.044 0.000 2.351 74 D HA 0.302 4.941 4.640 -0.001 0.000 0.251 74 D C -0.689 175.732 176.300 0.202 0.000 1.137 74 D CA 0.036 54.105 54.000 0.116 0.000 0.879 74 D CB 0.310 41.203 40.800 0.155 0.000 1.181 74 D HN 0.272 nan 8.370 nan 0.000 0.448 75 L N 3.410 124.737 121.223 0.173 0.000 2.331 75 L HA 0.631 4.970 4.340 -0.001 0.000 0.275 75 L C -0.350 176.600 176.870 0.133 0.000 1.022 75 L CA -1.262 53.678 54.840 0.166 0.000 0.812 75 L CB 1.663 43.776 42.059 0.090 0.000 1.257 75 L HN 0.264 nan 8.230 nan 0.000 0.435 76 V N -0.720 119.262 119.914 0.112 0.000 2.876 76 V HA 0.940 5.060 4.120 -0.001 0.000 0.312 76 V C -0.393 175.738 176.094 0.061 0.000 1.085 76 V CA -0.485 61.820 62.300 0.008 0.000 0.945 76 V CB 1.642 33.380 31.823 -0.143 0.000 1.017 76 V HN 0.897 nan 8.190 nan 0.000 0.428 77 S N 1.466 117.202 115.700 0.060 0.000 2.596 77 S HA 0.925 5.395 4.470 -0.001 0.000 0.270 77 S C -0.649 174.046 174.600 0.157 0.000 1.155 77 S CA -0.046 58.247 58.200 0.155 0.000 0.827 77 S CB 1.641 64.962 63.200 0.202 0.000 1.130 77 S HN 2.347 nan 8.310 nan 0.000 0.467 78 S N 0.140 115.982 115.700 0.237 0.000 2.587 78 S HA 0.562 5.031 4.470 -0.001 0.000 0.269 78 S C -2.134 172.573 174.600 0.178 0.000 1.154 78 S CA -0.549 57.761 58.200 0.184 0.000 0.824 78 S CB 1.844 65.091 63.200 0.079 0.000 1.118 78 S HN 1.024 nan 8.310 nan 0.000 0.462 79 Q N 2.210 122.085 119.800 0.126 0.000 2.337 79 Q HA 0.706 5.045 4.340 -0.001 0.000 0.266 79 Q C -1.706 174.277 176.000 -0.029 0.000 1.023 79 Q CA -0.775 55.036 55.803 0.014 0.000 0.829 79 Q CB 1.400 30.187 28.738 0.082 0.000 1.306 79 Q HN 0.773 nan 8.270 nan 0.000 0.449 80 L N 3.099 124.260 121.223 -0.103 0.000 2.346 80 L HA 0.676 5.015 4.340 -0.001 0.000 0.274 80 L C -1.046 175.727 176.870 -0.162 0.000 1.007 80 L CA -1.118 53.660 54.840 -0.105 0.000 0.818 80 L CB 2.314 44.312 42.059 -0.102 0.000 1.284 80 L HN 0.434 nan 8.230 nan 0.000 0.424 81 V N 3.763 123.603 119.914 -0.123 0.000 2.483 81 V HA 0.460 4.580 4.120 -0.001 0.000 0.297 81 V C -0.500 175.532 176.094 -0.104 0.000 1.027 81 V CA -0.531 61.684 62.300 -0.143 0.000 0.855 81 V CB 1.877 33.637 31.823 -0.105 0.000 0.995 81 V HN 0.424 nan 8.190 nan 0.000 0.424 82 L N 3.280 124.434 121.223 -0.114 0.000 2.329 82 L HA 0.804 5.143 4.340 -0.001 0.000 0.279 82 L C 0.911 177.738 176.870 -0.071 0.000 1.014 82 L CA 0.112 54.903 54.840 -0.083 0.000 0.814 82 L CB 1.556 43.566 42.059 -0.082 0.000 1.257 82 L HN 0.939 nan 8.230 nan 0.000 0.424 83 A N 2.893 125.682 122.820 -0.051 0.000 2.826 83 A HA -0.296 4.024 4.320 -0.001 0.000 0.274 83 A C 1.123 178.684 177.584 -0.038 0.000 1.443 83 A CA 1.050 53.063 52.037 -0.039 0.000 0.833 83 A CB -2.252 16.726 19.000 -0.037 0.000 1.023 83 A HN 1.112 nan 8.150 nan 0.000 0.600 84 N N -2.809 115.866 118.700 -0.041 0.000 2.714 84 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 84 N C 0.715 176.203 175.510 -0.036 0.000 1.117 84 N CA 2.278 55.308 53.050 -0.033 0.000 0.719 84 N CB -0.400 38.077 38.487 -0.018 0.000 1.081 84 N HN 0.845 nan 8.380 nan 0.000 0.557 85 K N -1.853 118.510 120.400 -0.061 0.000 2.937 85 K HA 0.170 4.490 4.320 -0.001 0.000 0.194 85 K C -0.320 176.207 176.600 -0.122 0.000 1.589 85 K CA -0.198 56.052 56.287 -0.062 0.000 1.303 85 K CB 0.116 32.592 32.500 -0.040 0.000 1.864 85 K HN 0.106 nan 8.250 nan 0.000 0.608 86 L N 3.676 124.811 121.223 -0.146 0.000 2.278 86 L HA 0.313 4.653 4.340 -0.001 0.000 0.287 86 L C -0.791 175.876 176.870 -0.338 0.000 1.072 86 L CA 0.147 54.861 54.840 -0.211 0.000 0.819 86 L CB 0.281 42.252 42.059 -0.145 0.000 1.176 86 L HN 0.093 nan 8.230 nan 0.000 0.435 87 N N 6.349 124.685 118.700 -0.606 0.000 2.400 87 N HA 0.483 5.223 4.740 -0.001 0.000 0.288 87 N C -1.339 173.661 175.510 -0.849 0.000 1.024 87 N CA -0.474 52.018 53.050 -0.929 0.000 0.894 87 N CB 1.935 39.258 38.487 -1.939 0.000 1.173 87 N HN 0.530 nan 8.380 nan 0.000 0.487 88 L N 1.635 122.512 121.223 -0.576 0.000 2.381 88 L HA 0.599 4.939 4.340 -0.001 0.000 0.274 88 L C -0.296 176.365 176.870 -0.347 0.000 0.988 88 L CA -0.819 53.794 54.840 -0.379 0.000 0.824 88 L CB 1.886 43.814 42.059 -0.218 0.000 1.263 88 L HN 0.453 nan 8.230 nan 0.000 0.410 89 A N 3.583 126.203 122.820 -0.333 0.000 2.287 89 A HA 0.795 5.114 4.320 -0.001 0.000 0.317 89 A C -0.526 176.862 177.584 -0.325 0.000 1.220 89 A CA -0.574 51.143 52.037 -0.533 0.000 0.835 89 A CB 1.271 19.553 19.000 -1.197 0.000 1.180 89 A HN 0.522 nan 8.150 nan 0.000 0.500 90 V N 0.892 120.739 119.914 -0.111 0.000 2.604 90 V HA 0.874 4.993 4.120 -0.001 0.000 0.305 90 V C -0.646 175.558 176.094 0.183 0.000 1.043 90 V CA -0.741 61.578 62.300 0.031 0.000 0.888 90 V CB 1.369 33.199 31.823 0.011 0.000 0.995 90 V HN 0.599 nan 8.190 nan 0.000 0.429 91 V N 3.773 123.790 119.914 0.171 0.000 2.531 91 V HA 0.853 4.972 4.120 -0.001 0.000 0.301 91 V C 0.803 176.973 176.094 0.127 0.000 1.034 91 V CA 0.226 62.639 62.300 0.189 0.000 0.865 91 V CB 1.404 33.359 31.823 0.220 0.000 0.995 91 V HN 1.281 nan 8.190 nan 0.000 0.424 92 G N 2.672 111.555 108.800 0.138 0.000 2.434 92 G HA2 0.776 4.735 3.960 -0.001 0.000 0.330 92 G HA3 0.776 4.735 3.960 -0.001 0.000 0.330 92 G C -0.435 174.601 174.900 0.225 0.000 1.155 92 G CA -0.225 44.974 45.100 0.164 0.000 0.917 92 G HN 1.026 nan 8.290 nan 0.000 0.493 93 S N -0.726 115.085 115.700 0.186 0.000 2.550 93 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 93 S C -1.474 173.047 174.600 -0.131 0.000 1.145 93 S CA -0.894 57.367 58.200 0.102 0.000 0.852 93 S CB 2.532 65.768 63.200 0.060 0.000 1.119 93 S HN 0.661 nan 8.310 nan 0.000 0.465 94 E N 0.711 120.732 120.200 -0.298 0.000 2.218 94 E HA 0.464 4.813 4.350 -0.001 0.000 0.263 94 E C -0.612 175.855 176.600 -0.221 0.000 0.879 94 E CA -0.553 55.557 56.400 -0.482 0.000 0.762 94 E CB 1.511 30.560 29.700 -1.086 0.000 1.166 94 E HN 0.720 nan 8.360 nan 0.000 0.415 95 D N 2.336 122.643 120.400 -0.154 0.000 2.379 95 D HA 0.238 4.877 4.640 -0.001 0.000 0.208 95 D C 0.757 177.015 176.300 -0.070 0.000 1.065 95 D CA 0.304 54.255 54.000 -0.081 0.000 0.848 95 D CB 0.587 41.356 40.800 -0.052 0.000 0.949 95 D HN 0.396 nan 8.370 nan 0.000 0.509 96 G N -0.504 108.238 108.800 -0.097 0.000 3.100 96 G HA2 0.380 4.339 3.960 -0.001 0.000 0.174 96 G HA3 0.380 4.339 3.960 -0.001 0.000 0.174 96 G C 0.352 175.211 174.900 -0.067 0.000 1.136 96 G CA 0.057 45.117 45.100 -0.066 0.000 0.881 96 G HN 0.133 nan 8.290 nan 0.000 0.616 97 T N -1.971 112.553 114.554 -0.050 0.000 3.003 97 T HA 0.151 4.500 4.350 -0.001 0.000 0.261 97 T C 0.944 175.629 174.700 -0.024 0.000 1.003 97 T CA 1.149 63.231 62.100 -0.029 0.000 0.917 97 T CB 0.431 69.291 68.868 -0.015 0.000 1.084 97 T HN 0.398 nan 8.240 nan 0.000 0.522 98 D N 1.744 122.121 120.400 -0.038 0.000 2.350 98 D HA 0.071 4.710 4.640 -0.001 0.000 0.213 98 D C 1.064 177.361 176.300 -0.005 0.000 1.031 98 D CA -0.169 53.820 54.000 -0.018 0.000 0.861 98 D CB -0.568 40.221 40.800 -0.019 0.000 0.926 98 D HN 0.469 nan 8.370 nan 0.000 0.520 99 M N 0.780 120.359 119.600 -0.035 0.000 2.393 99 M HA -0.210 4.269 4.480 -0.001 0.000 0.201 99 M C -0.104 176.273 176.300 0.128 0.000 0.403 99 M CA 0.986 56.316 55.300 0.051 0.000 0.471 99 M CB -1.267 31.436 32.600 0.173 0.000 1.669 99 M HN 0.196 nan 8.290 nan 0.000 0.864 100 D N -0.781 119.621 120.400 0.004 0.000 2.333 100 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 100 D C 0.558 176.932 176.300 0.124 0.000 0.984 100 D CA 0.722 54.760 54.000 0.063 0.000 0.873 100 D CB -0.200 40.611 40.800 0.018 0.000 0.935 100 D HN 0.666 nan 8.370 nan 0.000 0.521 101 Y N 0.398 120.702 120.300 0.006 0.000 4.079 101 Y HA -0.286 4.263 4.550 -0.001 0.000 0.223 101 Y C 0.630 176.534 175.900 0.007 0.000 1.155 101 Y CA 0.848 58.953 58.100 0.009 0.000 1.805 101 Y CB -2.489 35.978 38.460 0.012 0.000 1.571 101 Y HN 0.370 nan 8.280 nan 0.000 0.654 102 N N -2.072 116.650 118.700 0.037 0.000 2.177 102 N HA 0.064 4.804 4.740 -0.001 0.000 0.218 102 N C 0.671 176.177 175.510 -0.007 0.000 1.182 102 N CA 0.541 53.607 53.050 0.028 0.000 0.882 102 N CB 0.206 38.708 38.487 0.024 0.000 1.052 102 N HN 0.206 nan 8.380 nan 0.000 0.519 103 D N 0.388 120.767 120.400 -0.035 0.000 2.097 103 D HA -0.024 4.616 4.640 -0.001 0.000 0.195 103 D C -0.202 176.078 176.300 -0.035 0.000 0.989 103 D CA 1.159 55.131 54.000 -0.046 0.000 0.827 103 D CB 0.116 40.872 40.800 -0.073 0.000 0.966 103 D HN 0.168 nan 8.370 nan 0.000 0.456 104 S N -0.464 115.222 115.700 -0.023 0.000 2.521 104 S HA 0.580 5.050 4.470 -0.001 0.000 0.295 104 S C -0.136 174.464 174.600 -0.001 0.000 1.098 104 S CA -0.653 57.533 58.200 -0.022 0.000 0.999 104 S CB 2.224 65.410 63.200 -0.023 0.000 1.034 104 S HN -0.009 nan 8.310 nan 0.000 0.483 105 I N 2.553 123.113 120.570 -0.016 0.000 2.389 105 I HA 0.463 4.633 4.170 -0.001 0.000 0.288 105 I C -0.995 175.101 176.117 -0.035 0.000 0.999 105 I CA -0.811 60.489 61.300 -0.001 0.000 1.129 105 I CB 1.760 39.761 38.000 0.001 0.000 1.288 105 I HN 0.240 nan 8.210 nan 0.000 0.444 106 V N 7.478 127.388 119.914 -0.008 0.000 2.448 106 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 106 V C -0.206 175.892 176.094 0.007 0.000 1.025 106 V CA -0.470 61.810 62.300 -0.033 0.000 0.859 106 V CB 1.876 33.702 31.823 0.005 0.000 0.988 106 V HN 0.466 nan 8.190 nan 0.000 0.431 107 I N 5.825 126.384 120.570 -0.017 0.000 2.389 107 I HA 0.468 4.637 4.170 -0.001 0.000 0.288 107 I C -0.492 175.652 176.117 0.045 0.000 0.999 107 I CA -0.226 61.073 61.300 -0.002 0.000 1.129 107 I CB 1.602 39.593 38.000 -0.016 0.000 1.288 107 I HN 0.355 nan 8.210 nan 0.000 0.444 108 L N 6.913 128.173 121.223 0.061 0.000 2.322 108 L HA 0.621 4.960 4.340 -0.001 0.000 0.279 108 L C -0.401 176.581 176.870 0.187 0.000 1.036 108 L CA -0.678 54.290 54.840 0.213 0.000 0.807 108 L CB 1.215 43.415 42.059 0.235 0.000 1.226 108 L HN 0.686 nan 8.230 nan 0.000 0.433 109 N N 2.088 120.972 118.700 0.307 0.000 2.277 109 N HA 0.571 5.311 4.740 -0.001 0.000 0.286 109 N C -1.708 174.047 175.510 0.407 0.000 1.140 109 N CA -0.692 52.450 53.050 0.153 0.000 0.799 109 N CB 2.659 41.153 38.487 0.013 0.000 1.596 109 N HN 0.755 nan 8.380 nan 0.000 0.473 110 W N -0.821 120.501 121.300 0.037 0.000 3.059 110 W HA 0.647 5.307 4.660 0.001 0.000 0.329 110 W C -3.141 173.389 176.519 0.018 0.000 1.246 110 W CA -1.511 55.865 57.345 0.052 0.000 1.190 110 W CB 0.255 29.756 29.460 0.068 0.000 1.423 110 W HN 0.302 nan 8.180 nan 0.000 0.571 111 P HA 0.250 nan 4.420 nan 0.000 0.274 111 P C -0.472 176.919 177.300 0.152 0.000 1.246 111 P CA 0.050 63.303 63.100 0.254 0.000 0.795 111 P CB 1.574 33.384 31.700 0.183 0.000 1.006 112 L N 0.057 121.370 121.223 0.149 0.000 2.440 112 L HA 0.726 5.066 4.340 -0.001 0.000 0.262 112 L C 1.198 178.108 176.870 0.067 0.000 1.072 112 L CA -0.229 54.670 54.840 0.098 0.000 0.798 112 L CB 0.285 42.404 42.059 0.099 0.000 1.307 112 L HN 0.760 nan 8.230 nan 0.000 0.475 113 G N 0.000 108.828 108.800 0.047 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 113 G CA 0.000 45.121 45.100 0.035 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925