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_B 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 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 Q N 0.689 120.459 119.800 -0.049 0.000 2.349 2 Q HA 0.292 4.628 4.340 -0.006 0.000 0.287 2 Q C -0.534 175.413 176.000 -0.089 0.000 1.044 2 Q CA 0.597 56.360 55.803 -0.066 0.000 0.918 2 Q CB 0.400 29.092 28.738 -0.076 0.000 1.242 2 Q HN 0.597 nan 8.270 nan 0.000 0.405 3 Q N 1.044 120.786 119.800 -0.096 0.000 2.451 3 Q HA 0.397 4.733 4.340 -0.006 0.000 0.281 3 Q C 0.097 175.991 176.000 -0.176 0.000 1.099 3 Q CA 0.111 55.839 55.803 -0.124 0.000 0.806 3 Q CB 2.011 30.717 28.738 -0.053 0.000 1.419 3 Q HN 1.007 nan 8.270 nan 0.000 0.427 4 G N -0.022 108.602 108.800 -0.293 0.000 2.148 4 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.254 4 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.254 4 G C -0.215 174.354 174.900 -0.551 0.000 0.981 4 G CA 0.323 45.231 45.100 -0.320 0.000 0.670 4 G HN 0.319 nan 8.290 nan 0.000 0.528 5 V N 0.577 120.050 119.914 -0.735 0.000 2.459 5 V HA 0.831 4.947 4.120 -0.006 0.000 0.295 5 V C -0.359 175.291 176.094 -0.739 0.000 1.029 5 V CA -0.656 61.326 62.300 -0.530 0.000 0.874 5 V CB 1.314 32.984 31.823 -0.254 0.000 0.985 5 V HN 0.242 nan 8.190 nan 0.000 0.438 6 F N 1.008 120.951 119.950 -0.012 0.000 2.578 6 F HA 0.544 5.067 4.527 -0.006 0.000 0.311 6 F C 0.384 176.133 175.800 -0.085 0.000 1.094 6 F CA -0.751 57.233 58.000 -0.026 0.000 0.923 6 F CB 2.170 41.161 39.000 -0.014 0.000 1.230 6 F HN 0.242 nan 8.300 nan 0.000 0.450 7 T N 4.228 118.852 114.554 0.116 0.000 2.738 7 T HA 0.562 4.908 4.350 -0.006 0.000 0.298 7 T C -0.307 174.338 174.700 -0.091 0.000 0.962 7 T CA -0.325 61.773 62.100 -0.004 0.000 0.972 7 T CB 0.300 69.174 68.868 0.010 0.000 0.928 7 T HN 0.166 nan 8.240 nan 0.000 0.474 8 L N 5.178 126.226 121.223 -0.291 0.000 2.387 8 L HA 0.512 4.848 4.340 -0.006 0.000 0.266 8 L C -1.988 174.677 176.870 -0.342 0.000 1.059 8 L CA -2.331 52.157 54.840 -0.585 0.000 0.801 8 L CB 0.024 41.466 42.059 -1.028 0.000 1.223 8 L HN 0.360 nan 8.230 nan 0.000 0.456 9 P HA 0.086 nan 4.420 nan 0.000 0.266 9 P C -1.067 176.138 177.300 -0.159 0.000 1.193 9 P CA -0.214 62.792 63.100 -0.158 0.000 0.770 9 P CB 0.360 32.000 31.700 -0.099 0.000 0.836 10 A N 3.601 126.373 122.820 -0.080 0.000 2.462 10 A HA 0.170 4.486 4.320 -0.006 0.000 0.243 10 A C 0.641 178.203 177.584 -0.038 0.000 1.076 10 A CA -0.194 51.809 52.037 -0.056 0.000 0.773 10 A CB -0.565 18.418 19.000 -0.028 0.000 1.010 10 A HN 0.688 nan 8.150 nan 0.000 0.493 11 R N -0.722 119.765 120.500 -0.021 0.000 3.651 11 R HA -0.176 4.160 4.340 -0.006 0.000 0.292 11 R C -0.362 175.948 176.300 0.016 0.000 1.161 11 R CA 0.976 57.079 56.100 0.006 0.000 0.787 11 R CB -1.994 28.310 30.300 0.007 0.000 1.249 11 R HN 0.705 nan 8.270 nan 0.000 0.476 12 I N 0.868 121.444 120.570 0.010 0.000 2.437 12 I HA 0.214 4.380 4.170 -0.006 0.000 0.298 12 I C 0.085 176.279 176.117 0.128 0.000 0.984 12 I CA -0.790 60.532 61.300 0.037 0.000 1.214 12 I CB 1.003 38.983 38.000 -0.033 0.000 1.365 12 I HN 0.044 nan 8.210 nan 0.000 0.469 13 N N 7.312 126.084 118.700 0.120 0.000 2.520 13 N HA 0.347 5.083 4.740 -0.006 0.000 0.273 13 N C -1.074 174.580 175.510 0.240 0.000 1.155 13 N CA 0.154 53.276 53.050 0.119 0.000 0.967 13 N CB 0.891 39.409 38.487 0.050 0.000 1.092 13 N HN 0.415 nan 8.380 nan 0.000 0.457 14 F N -1.960 118.018 119.950 0.046 0.000 2.599 14 F HA 0.776 5.298 4.527 -0.007 0.000 0.311 14 F C 0.296 176.162 175.800 0.109 0.000 1.076 14 F CA -1.371 56.697 58.000 0.115 0.000 0.937 14 F CB 0.863 39.919 39.000 0.092 0.000 1.282 14 F HN 0.303 nan 8.300 nan 0.000 0.460 15 G N 0.920 109.851 108.800 0.219 0.000 2.389 15 G HA2 0.585 4.541 3.960 -0.006 0.000 0.317 15 G HA3 0.585 4.541 3.960 -0.006 0.000 0.317 15 G C -1.785 173.224 174.900 0.182 0.000 1.137 15 G CA -0.972 44.187 45.100 0.098 0.000 0.870 15 G HN 0.692 nan 8.290 nan 0.000 0.496 16 V N 1.207 121.199 119.914 0.130 0.000 2.483 16 V HA 0.582 4.699 4.120 -0.006 0.000 0.297 16 V C -0.120 176.028 176.094 0.091 0.000 1.027 16 V CA -0.598 61.798 62.300 0.160 0.000 0.855 16 V CB 1.751 33.718 31.823 0.240 0.000 0.995 16 V HN 0.809 nan 8.190 nan 0.000 0.424 17 T N 4.041 118.572 114.554 -0.039 0.000 2.841 17 T HA 0.704 5.050 4.350 -0.006 0.000 0.283 17 T C -0.633 173.916 174.700 -0.253 0.000 1.000 17 T CA -0.496 61.544 62.100 -0.100 0.000 0.977 17 T CB 1.965 70.821 68.868 -0.020 0.000 0.979 17 T HN 0.354 nan 8.240 nan 0.000 0.446 18 V N 4.141 123.851 119.914 -0.340 0.000 2.588 18 V HA 0.577 4.693 4.120 -0.006 0.000 0.304 18 V C -0.614 175.394 176.094 -0.143 0.000 1.042 18 V CA -0.882 61.227 62.300 -0.319 0.000 0.877 18 V CB 1.666 33.156 31.823 -0.555 0.000 0.996 18 V HN 0.706 nan 8.190 nan 0.000 0.425 19 L N 5.002 126.170 121.223 -0.092 0.000 2.346 19 L HA 0.854 5.191 4.340 -0.006 0.000 0.274 19 L C -0.410 176.435 176.870 -0.041 0.000 1.007 19 L CA -1.025 53.786 54.840 -0.048 0.000 0.818 19 L CB 2.063 44.104 42.059 -0.030 0.000 1.284 19 L HN 0.589 nan 8.230 nan 0.000 0.424 20 V N -0.816 119.081 119.914 -0.030 0.000 2.769 20 V HA 0.627 4.743 4.120 -0.006 0.000 0.312 20 V C -0.624 175.459 176.094 -0.019 0.000 1.061 20 V CA -0.476 61.808 62.300 -0.027 0.000 0.931 20 V CB 2.077 33.880 31.823 -0.032 0.000 1.010 20 V HN 0.859 nan 8.190 nan 0.000 0.433 21 N N 2.249 120.938 118.700 -0.019 0.000 2.716 21 N HA 0.398 5.134 4.740 -0.006 0.000 0.245 21 N C -1.050 174.447 175.510 -0.021 0.000 1.495 21 N CA 0.014 53.055 53.050 -0.016 0.000 0.759 21 N CB 1.495 39.976 38.487 -0.010 0.000 1.261 21 N HN 0.873 nan 8.380 nan 0.000 0.515 22 S N -0.694 114.993 115.700 -0.022 0.000 2.552 22 S HA 0.559 5.025 4.470 -0.006 0.000 0.272 22 S C 0.183 174.772 174.600 -0.020 0.000 1.150 22 S CA -0.194 57.992 58.200 -0.024 0.000 0.849 22 S CB 1.409 64.591 63.200 -0.030 0.000 1.113 22 S HN 0.309 nan 8.310 nan 0.000 0.458 23 A N 1.862 124.672 122.820 -0.017 0.000 2.119 23 A HA 0.580 4.896 4.320 -0.006 0.000 0.217 23 A C 1.087 178.665 177.584 -0.011 0.000 1.153 23 A CA 1.069 53.099 52.037 -0.012 0.000 0.692 23 A CB -0.682 18.313 19.000 -0.009 0.000 0.799 23 A HN 1.300 nan 8.150 nan 0.000 0.458 24 A N 0.012 122.825 122.820 -0.012 0.000 2.309 24 A HA 0.531 4.847 4.320 -0.006 0.000 0.298 24 A C 0.377 177.948 177.584 -0.022 0.000 1.165 24 A CA -0.244 51.790 52.037 -0.006 0.000 0.821 24 A CB -0.088 18.913 19.000 0.001 0.000 1.102 24 A HN 0.204 nan 8.150 nan 0.000 0.500 25 T N 3.599 118.140 114.554 -0.022 0.000 2.888 25 T HA 0.207 4.553 4.350 -0.006 0.000 0.301 25 T C 0.078 174.679 174.700 -0.165 0.000 1.001 25 T CA 0.217 62.260 62.100 -0.095 0.000 1.147 25 T CB 0.150 68.974 68.868 -0.072 0.000 0.931 25 T HN 0.617 nan 8.240 nan 0.000 0.541 26 Q N 2.555 122.211 119.800 -0.240 0.000 2.245 26 Q HA 0.327 4.663 4.340 -0.006 0.000 0.256 26 Q C -0.301 175.454 176.000 -0.408 0.000 0.942 26 Q CA -0.412 55.276 55.803 -0.192 0.000 0.896 26 Q CB 1.388 30.073 28.738 -0.087 0.000 1.272 26 Q HN 0.688 nan 8.270 nan 0.000 0.442 27 H N 0.681 119.787 119.070 0.060 0.000 2.906 27 H HA 0.400 4.951 4.556 -0.010 0.000 0.324 27 H C -0.853 174.535 175.328 0.099 0.000 0.973 27 H CA -0.382 55.714 56.048 0.080 0.000 1.321 27 H CB 1.496 31.298 29.762 0.065 0.000 1.535 27 H HN 0.204 nan 8.280 nan 0.000 0.518 28 V N 3.050 123.096 119.914 0.221 0.000 2.459 28 V HA 0.200 4.316 4.120 -0.006 0.000 0.295 28 V C 0.141 176.381 176.094 0.242 0.000 1.029 28 V CA -0.615 61.810 62.300 0.208 0.000 0.874 28 V CB 2.126 34.035 31.823 0.143 0.000 0.985 28 V HN 0.637 nan 8.190 nan 0.000 0.438 29 E N 4.180 124.493 120.200 0.188 0.000 2.234 29 E HA 0.560 4.907 4.350 -0.006 0.000 0.266 29 E C -1.381 175.260 176.600 0.068 0.000 0.877 29 E CA -0.543 55.891 56.400 0.056 0.000 0.758 29 E CB 1.405 31.059 29.700 -0.076 0.000 1.170 29 E HN 0.442 nan 8.360 nan 0.000 0.415 30 I N 5.064 125.635 120.570 0.002 0.000 2.339 30 I HA 0.341 4.508 4.170 -0.006 0.000 0.290 30 I C -0.411 175.656 176.117 -0.083 0.000 0.994 30 I CA -0.548 60.815 61.300 0.105 0.000 1.191 30 I CB 0.066 38.196 38.000 0.218 0.000 1.343 30 I HN 0.499 nan 8.210 nan 0.000 0.458 31 F N 5.122 125.154 119.950 0.136 0.000 2.422 31 F HA 0.531 5.053 4.527 -0.008 0.000 0.333 31 F C 0.367 176.237 175.800 0.116 0.000 1.095 31 F CA -0.746 57.315 58.000 0.101 0.000 1.038 31 F CB 1.782 40.823 39.000 0.069 0.000 1.156 31 F HN 0.043 nan 8.300 nan 0.000 0.483 32 V N 2.571 122.631 119.914 0.244 0.000 2.483 32 V HA 0.248 4.364 4.120 -0.006 0.000 0.297 32 V C -0.735 175.447 176.094 0.146 0.000 1.027 32 V CA -1.110 61.300 62.300 0.183 0.000 0.855 32 V CB 1.424 33.347 31.823 0.167 0.000 0.995 32 V HN 0.815 nan 8.190 nan 0.000 0.424 33 D N 3.809 124.274 120.400 0.109 0.000 2.708 33 D HA -0.231 4.405 4.640 -0.006 0.000 0.236 33 D C 0.731 177.088 176.300 0.095 0.000 1.146 33 D CA 1.369 55.415 54.000 0.076 0.000 0.662 33 D CB -1.040 39.793 40.800 0.056 0.000 1.059 33 D HN 1.036 nan 8.370 nan 0.000 0.428 34 N N -1.455 117.323 118.700 0.131 0.000 2.800 34 N HA -0.206 4.530 4.740 -0.006 0.000 0.250 34 N C -0.731 174.935 175.510 0.260 0.000 1.078 34 N CA 1.271 54.397 53.050 0.128 0.000 0.804 34 N CB -0.156 38.349 38.487 0.030 0.000 1.135 34 N HN 0.343 nan 8.380 nan 0.000 0.565 35 E N 0.098 120.478 120.200 0.301 0.000 2.222 35 E HA 0.336 4.682 4.350 -0.006 0.000 0.267 35 E C -2.525 174.165 176.600 0.149 0.000 0.884 35 E CA -1.854 54.691 56.400 0.241 0.000 0.764 35 E CB 1.552 31.320 29.700 0.113 0.000 1.169 35 E HN -0.005 nan 8.360 nan 0.000 0.413 36 P HA 0.195 nan 4.420 nan 0.000 0.271 36 P C 0.164 177.341 177.300 -0.205 0.000 1.226 36 P CA -0.174 62.681 63.100 -0.409 0.000 0.765 36 P CB 1.081 32.568 31.700 -0.355 0.000 0.835 37 R N 1.584 121.961 120.500 -0.205 0.000 2.517 37 R HA 0.473 4.809 4.340 -0.006 0.000 0.265 37 R C 0.159 176.383 176.300 -0.126 0.000 0.921 37 R CA -0.070 55.962 56.100 -0.114 0.000 1.054 37 R CB 0.861 31.132 30.300 -0.047 0.000 1.340 37 R HN 0.576 nan 8.270 nan 0.000 0.551 38 A N 0.482 123.219 122.820 -0.138 0.000 2.540 38 A HA 0.786 5.102 4.320 -0.006 0.000 0.297 38 A C -1.520 175.987 177.584 -0.128 0.000 1.056 38 A CA -0.307 51.637 52.037 -0.155 0.000 0.700 38 A CB 1.614 20.561 19.000 -0.088 0.000 1.280 38 A HN 0.092 nan 8.150 nan 0.000 0.398 39 A N 1.259 123.937 122.820 -0.236 0.000 2.374 39 A HA 0.973 5.289 4.320 -0.006 0.000 0.317 39 A C -1.109 176.309 177.584 -0.277 0.000 1.094 39 A CA -0.452 51.519 52.037 -0.111 0.000 0.765 39 A CB 0.710 19.663 19.000 -0.078 0.000 1.268 39 A HN 0.991 nan 8.150 nan 0.000 0.438 40 F N 0.335 120.292 119.950 0.012 0.000 2.599 40 F HA 0.738 5.262 4.527 -0.006 0.000 0.311 40 F C 0.395 176.200 175.800 0.007 0.000 1.076 40 F CA -0.437 57.567 58.000 0.007 0.000 0.937 40 F CB 2.670 41.673 39.000 0.004 0.000 1.282 40 F HN 0.621 nan 8.300 nan 0.000 0.460 41 S N 0.925 116.723 115.700 0.163 0.000 2.537 41 S HA 0.927 5.393 4.470 -0.006 0.000 0.270 41 S C -0.846 173.742 174.600 -0.020 0.000 1.142 41 S CA 0.068 58.269 58.200 0.002 0.000 0.870 41 S CB 1.904 65.101 63.200 -0.005 0.000 1.112 41 S HN 1.432 nan 8.310 nan 0.000 0.466 42 G N 0.570 109.310 108.800 -0.099 0.000 2.322 42 G HA2 0.546 4.502 3.960 -0.006 0.000 0.295 42 G HA3 0.546 4.502 3.960 -0.006 0.000 0.295 42 G C -1.953 172.899 174.900 -0.079 0.000 1.369 42 G CA 0.162 45.226 45.100 -0.060 0.000 0.821 42 G HN 1.596 nan 8.290 nan 0.000 0.536 43 V N -0.600 119.287 119.914 -0.046 0.000 2.932 43 V HA 0.979 5.096 4.120 -0.006 0.000 0.307 43 V C -0.027 176.053 176.094 -0.023 0.000 1.147 43 V CA 0.989 63.265 62.300 -0.040 0.000 0.951 43 V CB 1.781 33.582 31.823 -0.036 0.000 1.031 43 V HN 2.658 nan 8.190 nan 0.000 0.426 44 G N 2.594 111.382 108.800 -0.021 0.000 2.358 44 G HA2 0.405 4.362 3.960 -0.006 0.000 0.301 44 G HA3 0.405 4.362 3.960 -0.006 0.000 0.301 44 G C -0.119 174.773 174.900 -0.014 0.000 1.539 44 G CA 0.316 45.407 45.100 -0.014 0.000 0.893 44 G HN 1.446 nan 8.290 nan 0.000 0.636 45 T N -2.180 112.368 114.554 -0.010 0.000 3.092 45 T HA 0.395 4.741 4.350 -0.006 0.000 0.258 45 T C 1.423 176.119 174.700 -0.007 0.000 1.031 45 T CA 1.094 63.189 62.100 -0.009 0.000 0.925 45 T CB 0.921 69.784 68.868 -0.008 0.000 1.036 45 T HN 1.460 nan 8.240 nan 0.000 0.544 46 G N 1.030 109.827 108.800 -0.006 0.000 3.959 46 G HA2 0.378 4.334 3.960 -0.006 0.000 0.298 46 G HA3 0.378 4.334 3.960 -0.006 0.000 0.298 46 G C -0.099 174.799 174.900 -0.004 0.000 1.211 46 G CA -0.458 44.640 45.100 -0.004 0.000 1.001 46 G HN 0.330 nan 8.290 nan 0.000 0.561 47 D N -0.274 120.122 120.400 -0.006 0.000 2.723 47 D HA -0.166 4.470 4.640 -0.006 0.000 0.236 47 D C 0.101 176.396 176.300 -0.007 0.000 1.138 47 D CA 0.601 54.597 54.000 -0.007 0.000 0.676 47 D CB -1.558 39.240 40.800 -0.004 0.000 1.069 47 D HN 0.503 nan 8.370 nan 0.000 0.430 48 N N 1.250 119.946 118.700 -0.008 0.000 2.497 48 N HA 0.122 4.858 4.740 -0.006 0.000 0.268 48 N C 0.029 175.537 175.510 -0.004 0.000 1.171 48 N CA -0.313 52.735 53.050 -0.004 0.000 0.948 48 N CB 0.470 38.955 38.487 -0.004 0.000 1.069 48 N HN 0.183 nan 8.380 nan 0.000 0.460 49 N N 2.702 121.403 118.700 0.003 0.000 2.419 49 N HA 0.135 4.872 4.740 -0.006 0.000 0.264 49 N C 0.024 175.551 175.510 0.028 0.000 1.031 49 N CA -0.210 52.844 53.050 0.007 0.000 0.951 49 N CB 0.658 39.151 38.487 0.009 0.000 1.101 49 N HN 0.510 nan 8.380 nan 0.000 0.488 50 L N 2.498 123.746 121.223 0.041 0.000 2.592 50 L HA 0.300 4.636 4.340 -0.006 0.000 0.227 50 L C 1.299 178.285 176.870 0.192 0.000 1.127 50 L CA -0.018 54.890 54.840 0.114 0.000 0.884 50 L CB -0.930 41.224 42.059 0.159 0.000 1.065 50 L HN 0.770 nan 8.230 nan 0.000 0.457 51 G N 0.192 109.074 108.800 0.137 0.000 2.685 51 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.387 51 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.387 51 G C -0.494 174.544 174.900 0.231 0.000 1.324 51 G CA -0.659 44.533 45.100 0.154 0.000 0.878 51 G HN -0.002 nan 8.290 nan 0.000 0.527 52 T N 1.207 115.877 114.554 0.194 0.000 2.841 52 T HA 0.673 5.019 4.350 -0.006 0.000 0.283 52 T C -0.169 174.631 174.700 0.167 0.000 1.000 52 T CA -0.611 61.609 62.100 0.201 0.000 0.977 52 T CB 1.746 70.673 68.868 0.099 0.000 0.979 52 T HN 0.653 nan 8.240 nan 0.000 0.446 53 K N 1.593 122.111 120.400 0.197 0.000 2.316 53 K HA 0.717 5.034 4.320 -0.006 0.000 0.251 53 K C -1.176 175.405 176.600 -0.032 0.000 0.934 53 K CA -0.895 55.406 56.287 0.022 0.000 0.802 53 K CB 2.506 34.940 32.500 -0.109 0.000 1.171 53 K HN 0.261 nan 8.250 nan 0.000 0.426 54 V N 4.784 124.641 119.914 -0.095 0.000 2.398 54 V HA 0.504 4.621 4.120 -0.006 0.000 0.286 54 V C -0.010 175.940 176.094 -0.240 0.000 1.026 54 V CA -0.597 61.605 62.300 -0.162 0.000 0.868 54 V CB 0.806 32.578 31.823 -0.085 0.000 0.982 54 V HN 0.681 nan 8.190 nan 0.000 0.443 55 I N 1.341 121.644 120.570 -0.444 0.000 3.264 55 I HA 0.655 4.822 4.170 -0.006 0.000 0.315 55 I C -0.743 175.148 176.117 -0.377 0.000 1.154 55 I CA -0.910 60.152 61.300 -0.397 0.000 0.962 55 I CB 2.421 40.196 38.000 -0.375 0.000 1.265 55 I HN 0.482 nan 8.210 nan 0.000 0.463 56 N N 1.219 119.853 118.700 -0.110 0.000 2.443 56 N HA 0.204 4.940 4.740 -0.006 0.000 0.295 56 N C 0.578 176.234 175.510 0.244 0.000 1.076 56 N CA -0.034 53.057 53.050 0.068 0.000 0.919 56 N CB 2.057 40.563 38.487 0.032 0.000 1.176 56 N HN 0.834 nan 8.380 nan 0.000 0.487 57 S N 1.805 117.681 115.700 0.292 0.000 2.561 57 S HA 0.139 4.605 4.470 -0.006 0.000 0.225 57 S C 1.314 175.953 174.600 0.065 0.000 0.977 57 S CA 0.521 58.832 58.200 0.185 0.000 0.926 57 S CB -0.469 62.672 63.200 -0.098 0.000 0.769 57 S HN 0.966 nan 8.310 nan 0.000 0.533 58 G N 2.246 111.082 108.800 0.059 0.000 2.611 58 G HA2 -0.435 3.521 3.960 -0.006 0.000 0.301 58 G HA3 -0.435 3.521 3.960 -0.006 0.000 0.301 58 G C 1.115 176.018 174.900 0.006 0.000 1.233 58 G CA 1.477 46.596 45.100 0.033 0.000 0.993 58 G HN 1.396 nan 8.290 nan 0.000 0.553 59 S N 0.354 116.056 115.700 0.004 0.000 2.474 59 S HA 0.335 4.801 4.470 -0.006 0.000 0.235 59 S C 2.268 176.849 174.600 -0.033 0.000 0.997 59 S CA 1.789 59.983 58.200 -0.010 0.000 0.949 59 S CB 0.066 63.264 63.200 -0.003 0.000 0.766 59 S HN 2.850 nan 8.310 nan 0.000 0.517 60 G N 0.941 109.711 108.800 -0.050 0.000 2.229 60 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.189 60 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.189 60 G C -0.142 174.701 174.900 -0.095 0.000 1.000 60 G CA -0.125 44.910 45.100 -0.108 0.000 0.663 60 G HN 0.631 nan 8.290 nan 0.000 0.493 61 N N 1.193 119.870 118.700 -0.037 0.000 2.482 61 N HA 0.459 5.195 4.740 -0.006 0.000 0.242 61 N C -0.218 175.305 175.510 0.021 0.000 1.100 61 N CA 0.063 53.106 53.050 -0.012 0.000 0.946 61 N CB 0.794 39.283 38.487 0.002 0.000 1.227 61 N HN 0.202 nan 8.380 nan 0.000 0.508 62 V N 3.902 123.825 119.914 0.016 0.000 2.459 62 V HA 0.529 4.646 4.120 -0.006 0.000 0.295 62 V C 0.192 176.365 176.094 0.132 0.000 1.029 62 V CA -0.888 61.463 62.300 0.085 0.000 0.874 62 V CB 1.521 33.327 31.823 -0.029 0.000 0.985 62 V HN 0.569 nan 8.190 nan 0.000 0.438 63 R N 3.058 123.678 120.500 0.200 0.000 2.575 63 R HA 0.726 5.062 4.340 -0.006 0.000 0.293 63 R C -1.856 174.616 176.300 0.287 0.000 0.983 63 R CA -0.468 55.733 56.100 0.167 0.000 0.887 63 R CB 2.184 32.534 30.300 0.085 0.000 1.184 63 R HN 0.531 nan 8.270 nan 0.000 0.445 64 V N 4.318 124.370 119.914 0.231 0.000 2.407 64 V HA 0.317 4.433 4.120 -0.006 0.000 0.278 64 V C -0.230 175.994 176.094 0.216 0.000 1.037 64 V CA -0.397 62.056 62.300 0.255 0.000 0.900 64 V CB 1.377 33.354 31.823 0.256 0.000 0.983 64 V HN 0.740 nan 8.190 nan 0.000 0.459 65 Q N 4.539 124.500 119.800 0.268 0.000 2.321 65 Q HA 0.683 5.019 4.340 -0.006 0.000 0.270 65 Q C -1.635 174.482 176.000 0.195 0.000 1.032 65 Q CA -0.578 55.365 55.803 0.233 0.000 0.784 65 Q CB 1.989 30.941 28.738 0.357 0.000 1.264 65 Q HN 0.758 nan 8.270 nan 0.000 0.448 66 I N 2.743 123.400 120.570 0.144 0.000 2.466 66 I HA 0.418 4.584 4.170 -0.006 0.000 0.289 66 I C -0.739 175.448 176.117 0.117 0.000 1.026 66 I CA -0.598 60.778 61.300 0.126 0.000 1.078 66 I CB 2.436 40.492 38.000 0.093 0.000 1.249 66 I HN 0.518 nan 8.210 nan 0.000 0.429 67 T N 4.703 119.344 114.554 0.146 0.000 2.861 67 T HA 0.827 5.173 4.350 -0.006 0.000 0.287 67 T C -0.682 174.125 174.700 0.180 0.000 1.003 67 T CA -0.677 61.506 62.100 0.139 0.000 0.977 67 T CB 2.013 70.959 68.868 0.129 0.000 0.996 67 T HN 0.703 nan 8.240 nan 0.000 0.448 68 A N 2.417 125.313 122.820 0.127 0.000 2.520 68 A HA 0.729 5.045 4.320 -0.006 0.000 0.298 68 A C 0.120 177.756 177.584 0.086 0.000 1.051 68 A CA -1.024 51.089 52.037 0.127 0.000 0.690 68 A CB 0.535 19.571 19.000 0.060 0.000 1.281 68 A HN 0.922 nan 8.150 nan 0.000 0.402 69 N N 0.575 119.327 118.700 0.088 0.000 2.708 69 N HA -0.212 4.524 4.740 -0.006 0.000 0.249 69 N C 0.959 176.492 175.510 0.039 0.000 1.097 69 N CA 1.892 54.974 53.050 0.053 0.000 0.710 69 N CB -0.873 37.633 38.487 0.032 0.000 1.032 69 N HN 2.311 nan 8.380 nan 0.000 0.551 70 G N -0.546 108.279 108.800 0.041 0.000 2.162 70 G HA2 -0.400 3.557 3.960 -0.006 0.000 0.260 70 G HA3 -0.400 3.557 3.960 -0.006 0.000 0.260 70 G C 0.072 174.984 174.900 0.021 0.000 0.976 70 G CA 0.711 45.821 45.100 0.016 0.000 0.655 70 G HN 0.655 nan 8.290 nan 0.000 0.533 71 R N 0.245 120.764 120.500 0.032 0.000 2.599 71 R HA 0.505 4.841 4.340 -0.006 0.000 0.295 71 R C 0.036 176.359 176.300 0.039 0.000 0.963 71 R CA -0.715 55.401 56.100 0.028 0.000 0.883 71 R CB 0.784 31.096 30.300 0.020 0.000 1.171 71 R HN 0.320 nan 8.270 nan 0.000 0.450 72 Q N 1.641 121.463 119.800 0.037 0.000 2.289 72 Q HA 0.107 4.443 4.340 -0.006 0.000 0.273 72 Q C -0.365 175.658 176.000 0.039 0.000 1.029 72 Q CA 0.297 56.127 55.803 0.046 0.000 0.896 72 Q CB 1.216 29.978 28.738 0.040 0.000 1.182 72 Q HN 0.537 nan 8.270 nan 0.000 0.385 73 S N 1.969 117.695 115.700 0.044 0.000 2.579 73 S HA -0.011 4.455 4.470 -0.006 0.000 0.275 73 S C -0.220 174.407 174.600 0.045 0.000 1.345 73 S CA -0.554 57.662 58.200 0.028 0.000 1.031 73 S CB 0.560 63.773 63.200 0.021 0.000 0.892 73 S HN 0.532 nan 8.310 nan 0.000 0.529 74 D N 1.198 121.625 120.400 0.045 0.000 2.383 74 D HA 0.272 4.908 4.640 -0.006 0.000 0.252 74 D C -0.670 175.751 176.300 0.202 0.000 1.166 74 D CA 0.114 54.183 54.000 0.116 0.000 0.879 74 D CB 0.263 41.156 40.800 0.155 0.000 1.164 74 D HN 0.266 nan 8.370 nan 0.000 0.462 75 L N 3.475 124.798 121.223 0.168 0.000 2.331 75 L HA 0.625 4.961 4.340 -0.006 0.000 0.275 75 L C -0.334 176.610 176.870 0.123 0.000 1.022 75 L CA -1.248 53.688 54.840 0.159 0.000 0.812 75 L CB 1.643 43.751 42.059 0.083 0.000 1.257 75 L HN 0.258 nan 8.230 nan 0.000 0.435 76 V N -0.704 119.272 119.914 0.103 0.000 2.876 76 V HA 0.936 5.052 4.120 -0.006 0.000 0.312 76 V C -0.404 175.721 176.094 0.053 0.000 1.085 76 V CA -0.496 61.803 62.300 -0.002 0.000 0.945 76 V CB 1.643 33.373 31.823 -0.154 0.000 1.017 76 V HN 0.888 nan 8.190 nan 0.000 0.428 77 S N 1.747 117.477 115.700 0.049 0.000 2.570 77 S HA 0.927 5.393 4.470 -0.006 0.000 0.270 77 S C -0.759 173.932 174.600 0.153 0.000 1.149 77 S CA -0.565 57.723 58.200 0.146 0.000 0.837 77 S CB 1.903 65.205 63.200 0.171 0.000 1.124 77 S HN 1.300 nan 8.310 nan 0.000 0.465 78 S N 0.279 116.119 115.700 0.234 0.000 2.588 78 S HA 0.579 5.045 4.470 -0.006 0.000 0.269 78 S C -1.875 172.843 174.600 0.196 0.000 1.157 78 S CA -0.825 57.488 58.200 0.188 0.000 0.824 78 S CB 1.963 65.211 63.200 0.080 0.000 1.126 78 S HN 0.873 nan 8.310 nan 0.000 0.464 79 Q N 1.197 121.077 119.800 0.135 0.000 2.337 79 Q HA 0.746 5.082 4.340 -0.006 0.000 0.266 79 Q C -1.978 174.004 176.000 -0.029 0.000 1.023 79 Q CA -0.775 55.037 55.803 0.016 0.000 0.829 79 Q CB 1.539 30.328 28.738 0.085 0.000 1.306 79 Q HN 0.570 nan 8.270 nan 0.000 0.449 80 L N 3.816 124.977 121.223 -0.104 0.000 2.365 80 L HA 0.625 4.961 4.340 -0.006 0.000 0.273 80 L C -1.729 175.043 176.870 -0.163 0.000 1.000 80 L CA -0.633 54.144 54.840 -0.104 0.000 0.819 80 L CB 2.287 44.288 42.059 -0.098 0.000 1.284 80 L HN 0.478 nan 8.230 nan 0.000 0.418 81 V N 5.622 125.462 119.914 -0.123 0.000 2.444 81 V HA 0.537 4.653 4.120 -0.006 0.000 0.294 81 V C -0.551 175.481 176.094 -0.104 0.000 1.022 81 V CA -0.525 61.690 62.300 -0.142 0.000 0.850 81 V CB 1.463 33.222 31.823 -0.106 0.000 0.992 81 V HN 0.571 nan 8.190 nan 0.000 0.426 82 L N 3.300 124.455 121.223 -0.114 0.000 2.334 82 L HA 0.797 5.134 4.340 -0.006 0.000 0.276 82 L C 0.910 177.737 176.870 -0.071 0.000 1.014 82 L CA 0.071 54.862 54.840 -0.082 0.000 0.815 82 L CB 1.540 43.550 42.059 -0.081 0.000 1.268 82 L HN 0.919 nan 8.230 nan 0.000 0.428 83 A N 2.837 125.627 122.820 -0.050 0.000 2.826 83 A HA -0.299 4.017 4.320 -0.006 0.000 0.274 83 A C 1.116 178.677 177.584 -0.037 0.000 1.443 83 A CA 1.081 53.095 52.037 -0.039 0.000 0.833 83 A CB -2.249 16.728 19.000 -0.037 0.000 1.023 83 A HN 1.125 nan 8.150 nan 0.000 0.600 84 N N -2.971 115.704 118.700 -0.041 0.000 2.714 84 N HA -0.222 4.515 4.740 -0.006 0.000 0.250 84 N C 0.708 176.197 175.510 -0.036 0.000 1.117 84 N CA 2.233 55.263 53.050 -0.033 0.000 0.719 84 N CB -0.361 38.116 38.487 -0.018 0.000 1.081 84 N HN 0.821 nan 8.380 nan 0.000 0.557 85 K N -1.784 118.580 120.400 -0.060 0.000 2.937 85 K HA 0.183 4.499 4.320 -0.006 0.000 0.194 85 K C -0.321 176.208 176.600 -0.118 0.000 1.589 85 K CA -0.165 56.086 56.287 -0.060 0.000 1.303 85 K CB 0.025 32.502 32.500 -0.039 0.000 1.864 85 K HN 0.115 nan 8.250 nan 0.000 0.608 86 L N 3.708 124.845 121.223 -0.144 0.000 2.278 86 L HA 0.316 4.653 4.340 -0.006 0.000 0.287 86 L C -0.755 175.913 176.870 -0.337 0.000 1.072 86 L CA 0.173 54.889 54.840 -0.208 0.000 0.819 86 L CB 0.265 42.237 42.059 -0.145 0.000 1.176 86 L HN 0.099 nan 8.230 nan 0.000 0.435 87 N N 6.345 124.686 118.700 -0.599 0.000 2.400 87 N HA 0.482 5.218 4.740 -0.006 0.000 0.288 87 N C -1.342 173.659 175.510 -0.850 0.000 1.024 87 N CA -0.479 52.020 53.050 -0.919 0.000 0.894 87 N CB 1.927 39.253 38.487 -1.934 0.000 1.173 87 N HN 0.527 nan 8.380 nan 0.000 0.487 88 L N 1.594 122.471 121.223 -0.577 0.000 2.356 88 L HA 0.625 4.961 4.340 -0.006 0.000 0.277 88 L C -0.261 176.395 176.870 -0.356 0.000 0.996 88 L CA -0.842 53.768 54.840 -0.383 0.000 0.822 88 L CB 1.896 43.825 42.059 -0.218 0.000 1.256 88 L HN 0.448 nan 8.230 nan 0.000 0.413 89 A N 3.484 126.102 122.820 -0.337 0.000 2.287 89 A HA 0.792 5.108 4.320 -0.006 0.000 0.317 89 A C -0.552 176.843 177.584 -0.314 0.000 1.220 89 A CA -0.579 51.138 52.037 -0.533 0.000 0.835 89 A CB 1.295 19.569 19.000 -1.210 0.000 1.180 89 A HN 0.520 nan 8.150 nan 0.000 0.500 90 V N 0.853 120.711 119.914 -0.092 0.000 2.604 90 V HA 0.876 4.992 4.120 -0.006 0.000 0.305 90 V C -0.639 175.570 176.094 0.192 0.000 1.043 90 V CA -0.743 61.582 62.300 0.041 0.000 0.888 90 V CB 1.366 33.199 31.823 0.017 0.000 0.995 90 V HN 0.596 nan 8.190 nan 0.000 0.429 91 V N 3.817 123.836 119.914 0.176 0.000 2.483 91 V HA 0.845 4.961 4.120 -0.006 0.000 0.297 91 V C 0.795 176.966 176.094 0.129 0.000 1.027 91 V CA 0.232 62.647 62.300 0.190 0.000 0.855 91 V CB 1.403 33.358 31.823 0.220 0.000 0.995 91 V HN 1.280 nan 8.190 nan 0.000 0.424 92 G N 2.720 111.603 108.800 0.138 0.000 2.461 92 G HA2 0.779 4.736 3.960 -0.006 0.000 0.329 92 G HA3 0.779 4.736 3.960 -0.006 0.000 0.329 92 G C -0.427 174.608 174.900 0.225 0.000 1.170 92 G CA -0.214 44.985 45.100 0.165 0.000 0.935 92 G HN 1.028 nan 8.290 nan 0.000 0.492 93 S N -0.779 115.036 115.700 0.191 0.000 2.550 93 S HA 0.634 5.100 4.470 -0.006 0.000 0.270 93 S C -1.488 173.043 174.600 -0.115 0.000 1.145 93 S CA -0.893 57.375 58.200 0.113 0.000 0.852 93 S CB 2.513 65.754 63.200 0.068 0.000 1.119 93 S HN 0.657 nan 8.310 nan 0.000 0.465 94 E N 0.826 120.860 120.200 -0.276 0.000 2.216 94 E HA 0.453 4.800 4.350 -0.006 0.000 0.260 94 E C -0.612 175.861 176.600 -0.212 0.000 0.880 94 E CA -0.544 55.573 56.400 -0.471 0.000 0.765 94 E CB 1.434 30.487 29.700 -1.079 0.000 1.174 94 E HN 0.715 nan 8.360 nan 0.000 0.417 95 D N 2.392 122.705 120.400 -0.146 0.000 2.369 95 D HA 0.237 4.873 4.640 -0.006 0.000 0.211 95 D C 0.747 177.008 176.300 -0.064 0.000 1.077 95 D CA 0.280 54.237 54.000 -0.072 0.000 0.842 95 D CB 0.588 41.364 40.800 -0.039 0.000 0.947 95 D HN 0.396 nan 8.370 nan 0.000 0.509 96 G N -0.525 108.220 108.800 -0.092 0.000 3.100 96 G HA2 0.377 4.333 3.960 -0.006 0.000 0.174 96 G HA3 0.377 4.333 3.960 -0.006 0.000 0.174 96 G C 0.354 175.214 174.900 -0.067 0.000 1.136 96 G CA 0.055 45.117 45.100 -0.063 0.000 0.881 96 G HN 0.133 nan 8.290 nan 0.000 0.616 97 T N -2.047 112.477 114.554 -0.050 0.000 3.003 97 T HA 0.148 4.494 4.350 -0.006 0.000 0.261 97 T C 0.956 175.640 174.700 -0.026 0.000 1.003 97 T CA 1.177 63.259 62.100 -0.030 0.000 0.917 97 T CB 0.424 69.283 68.868 -0.015 0.000 1.084 97 T HN 0.400 nan 8.240 nan 0.000 0.522 98 D N 1.825 122.201 120.400 -0.040 0.000 2.339 98 D HA 0.065 4.701 4.640 -0.006 0.000 0.217 98 D C 1.097 177.392 176.300 -0.009 0.000 1.050 98 D CA -0.165 53.823 54.000 -0.020 0.000 0.856 98 D CB -0.557 40.231 40.800 -0.020 0.000 0.922 98 D HN 0.480 nan 8.370 nan 0.000 0.518 99 M N 0.763 120.337 119.600 -0.043 0.000 2.393 99 M HA -0.207 4.270 4.480 -0.006 0.000 0.201 99 M C -0.126 176.244 176.300 0.116 0.000 0.403 99 M CA 1.054 56.377 55.300 0.038 0.000 0.471 99 M CB -1.405 31.298 32.600 0.172 0.000 1.669 99 M HN 0.211 nan 8.290 nan 0.000 0.864 100 D N -0.736 119.659 120.400 -0.007 0.000 2.333 100 D HA -0.077 4.559 4.640 -0.006 0.000 0.208 100 D C 0.581 176.955 176.300 0.123 0.000 0.984 100 D CA 0.757 54.793 54.000 0.060 0.000 0.873 100 D CB -0.209 40.601 40.800 0.016 0.000 0.935 100 D HN 0.663 nan 8.370 nan 0.000 0.521 101 Y N 0.393 120.698 120.300 0.009 0.000 4.079 101 Y HA -0.285 4.270 4.550 0.008 0.000 0.223 101 Y C 0.613 176.519 175.900 0.010 0.000 1.155 101 Y CA 0.835 58.941 58.100 0.011 0.000 1.805 101 Y CB -2.506 35.962 38.460 0.013 0.000 1.571 101 Y HN 0.365 nan 8.280 nan 0.000 0.654 102 N N -2.061 116.662 118.700 0.039 0.000 2.177 102 N HA 0.065 4.801 4.740 -0.006 0.000 0.218 102 N C 0.663 176.172 175.510 -0.001 0.000 1.182 102 N CA 0.538 53.607 53.050 0.032 0.000 0.882 102 N CB 0.210 38.713 38.487 0.027 0.000 1.052 102 N HN 0.210 nan 8.380 nan 0.000 0.519 103 D N 0.362 120.745 120.400 -0.028 0.000 2.097 103 D HA -0.021 4.615 4.640 -0.006 0.000 0.197 103 D C -0.202 176.083 176.300 -0.024 0.000 0.984 103 D CA 1.138 55.116 54.000 -0.036 0.000 0.826 103 D CB 0.113 40.876 40.800 -0.062 0.000 0.973 103 D HN 0.161 nan 8.370 nan 0.000 0.460 104 S N -0.423 115.270 115.700 -0.012 0.000 2.500 104 S HA 0.571 5.037 4.470 -0.006 0.000 0.301 104 S C -0.114 174.490 174.600 0.006 0.000 1.092 104 S CA -0.646 57.547 58.200 -0.012 0.000 1.030 104 S CB 2.170 65.364 63.200 -0.011 0.000 1.031 104 S HN -0.008 nan 8.310 nan 0.000 0.483 105 I N 2.642 123.207 120.570 -0.009 0.000 2.389 105 I HA 0.465 4.631 4.170 -0.006 0.000 0.288 105 I C -0.972 175.128 176.117 -0.028 0.000 0.999 105 I CA -0.785 60.518 61.300 0.005 0.000 1.129 105 I CB 1.715 39.718 38.000 0.006 0.000 1.288 105 I HN 0.233 nan 8.210 nan 0.000 0.444 106 V N 6.994 126.906 119.914 -0.003 0.000 2.448 106 V HA 0.477 4.593 4.120 -0.006 0.000 0.295 106 V C -0.185 175.915 176.094 0.010 0.000 1.025 106 V CA -0.577 61.705 62.300 -0.030 0.000 0.859 106 V CB 2.074 33.902 31.823 0.007 0.000 0.988 106 V HN 0.409 nan 8.190 nan 0.000 0.431 107 I N 5.943 126.505 120.570 -0.014 0.000 2.389 107 I HA 0.470 4.636 4.170 -0.006 0.000 0.288 107 I C -0.655 175.490 176.117 0.047 0.000 0.999 107 I CA -0.715 60.585 61.300 0.001 0.000 1.129 107 I CB 1.636 39.628 38.000 -0.014 0.000 1.288 107 I HN 0.344 nan 8.210 nan 0.000 0.444 108 L N 7.262 128.522 121.223 0.061 0.000 2.322 108 L HA 0.521 4.857 4.340 -0.006 0.000 0.279 108 L C 0.189 177.169 176.870 0.183 0.000 1.036 108 L CA -0.313 54.654 54.840 0.212 0.000 0.807 108 L CB 1.079 43.270 42.059 0.221 0.000 1.226 108 L HN 0.662 nan 8.230 nan 0.000 0.433 109 N N 1.542 120.422 118.700 0.301 0.000 2.277 109 N HA 0.600 5.336 4.740 -0.006 0.000 0.286 109 N C -1.589 174.154 175.510 0.388 0.000 1.140 109 N CA -0.709 52.432 53.050 0.150 0.000 0.799 109 N CB 2.586 41.084 38.487 0.018 0.000 1.596 109 N HN 0.652 nan 8.380 nan 0.000 0.473 110 W N -0.578 120.743 121.300 0.034 0.000 3.066 110 W HA 0.651 5.306 4.660 -0.008 0.000 0.330 110 W C -3.134 173.395 176.519 0.017 0.000 1.253 110 W CA -1.534 55.841 57.345 0.051 0.000 1.187 110 W CB 0.263 29.763 29.460 0.067 0.000 1.434 110 W HN 0.294 nan 8.180 nan 0.000 0.572 111 P HA 0.243 nan 4.420 nan 0.000 0.274 111 P C -0.423 176.970 177.300 0.155 0.000 1.246 111 P CA 0.034 63.288 63.100 0.258 0.000 0.795 111 P CB 1.572 33.382 31.700 0.183 0.000 1.006 112 L N 0.057 121.371 121.223 0.151 0.000 2.472 112 L HA 0.724 5.060 4.340 -0.006 0.000 0.256 112 L C 1.224 178.134 176.870 0.067 0.000 1.111 112 L CA -0.188 54.712 54.840 0.099 0.000 0.800 112 L CB 0.115 42.232 42.059 0.097 0.000 1.286 112 L HN 0.759 nan 8.230 nan 0.000 0.479 113 G N 0.000 108.828 108.800 0.047 0.000 5.446 113 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 113 G HA3 0.000 3.956 3.960 -0.006 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