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 2bv4_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 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 Q N 0.656 120.429 119.800 -0.044 0.000 2.349 2 Q HA 0.359 4.699 4.340 -0.001 0.000 0.287 2 Q C -0.519 175.433 176.000 -0.080 0.000 1.044 2 Q CA 0.518 56.285 55.803 -0.060 0.000 0.918 2 Q CB 0.430 29.125 28.738 -0.073 0.000 1.242 2 Q HN 0.596 nan 8.270 nan 0.000 0.405 3 Q N 1.137 120.884 119.800 -0.088 0.000 2.451 3 Q HA 0.391 4.730 4.340 -0.001 0.000 0.281 3 Q C 0.035 175.933 176.000 -0.171 0.000 1.099 3 Q CA 0.065 55.801 55.803 -0.113 0.000 0.806 3 Q CB 1.996 30.710 28.738 -0.039 0.000 1.419 3 Q HN 1.013 nan 8.270 nan 0.000 0.427 4 G N 0.028 108.654 108.800 -0.290 0.000 2.148 4 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 4 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 4 G C -0.213 174.332 174.900 -0.591 0.000 0.981 4 G CA 0.362 45.258 45.100 -0.340 0.000 0.670 4 G HN 0.309 nan 8.290 nan 0.000 0.528 5 V N 0.526 119.975 119.914 -0.774 0.000 2.417 5 V HA 0.822 4.942 4.120 -0.001 0.000 0.291 5 V C -0.348 175.297 176.094 -0.749 0.000 1.024 5 V CA -0.629 61.344 62.300 -0.545 0.000 0.861 5 V CB 1.233 32.900 31.823 -0.261 0.000 0.985 5 V HN 0.240 nan 8.190 nan 0.000 0.436 6 F N 1.097 121.043 119.950 -0.006 0.000 2.578 6 F HA 0.539 5.067 4.527 0.002 0.000 0.311 6 F C 0.372 176.121 175.800 -0.085 0.000 1.094 6 F CA -0.738 57.249 58.000 -0.021 0.000 0.923 6 F CB 2.200 41.195 39.000 -0.007 0.000 1.230 6 F HN 0.242 nan 8.300 nan 0.000 0.450 7 T N 4.323 118.945 114.554 0.113 0.000 2.738 7 T HA 0.573 4.923 4.350 -0.001 0.000 0.298 7 T C -0.314 174.327 174.700 -0.100 0.000 0.962 7 T CA -0.326 61.768 62.100 -0.010 0.000 0.972 7 T CB 0.329 69.201 68.868 0.007 0.000 0.928 7 T HN 0.168 nan 8.240 nan 0.000 0.474 8 L N 5.201 126.239 121.223 -0.308 0.000 2.387 8 L HA 0.518 4.857 4.340 -0.001 0.000 0.266 8 L C -1.997 174.658 176.870 -0.358 0.000 1.059 8 L CA -2.337 52.135 54.840 -0.614 0.000 0.801 8 L CB 0.065 41.492 42.059 -1.053 0.000 1.223 8 L HN 0.359 nan 8.230 nan 0.000 0.456 9 P HA 0.084 nan 4.420 nan 0.000 0.266 9 P C -1.073 176.126 177.300 -0.169 0.000 1.193 9 P CA -0.229 62.771 63.100 -0.167 0.000 0.770 9 P CB 0.345 31.983 31.700 -0.103 0.000 0.836 10 A N 3.493 126.260 122.820 -0.087 0.000 2.462 10 A HA 0.180 4.500 4.320 -0.001 0.000 0.243 10 A C 0.632 178.192 177.584 -0.042 0.000 1.076 10 A CA -0.222 51.778 52.037 -0.062 0.000 0.773 10 A CB -0.564 18.417 19.000 -0.032 0.000 1.010 10 A HN 0.682 nan 8.150 nan 0.000 0.493 11 R N -0.750 119.736 120.500 -0.023 0.000 3.641 11 R HA -0.178 4.161 4.340 -0.001 0.000 0.286 11 R C -0.368 175.942 176.300 0.017 0.000 1.153 11 R CA 0.974 57.077 56.100 0.005 0.000 0.775 11 R CB -1.986 28.318 30.300 0.007 0.000 1.215 11 R HN 0.704 nan 8.270 nan 0.000 0.474 12 I N 0.950 121.526 120.570 0.010 0.000 2.437 12 I HA 0.206 4.375 4.170 -0.001 0.000 0.298 12 I C 0.101 176.298 176.117 0.132 0.000 0.984 12 I CA -0.778 60.546 61.300 0.039 0.000 1.214 12 I CB 0.984 38.965 38.000 -0.033 0.000 1.365 12 I HN 0.061 nan 8.210 nan 0.000 0.469 13 N N 7.616 126.393 118.700 0.128 0.000 2.497 13 N HA 0.306 5.046 4.740 -0.001 0.000 0.271 13 N C -1.053 174.608 175.510 0.253 0.000 1.142 13 N CA 0.198 53.326 53.050 0.131 0.000 0.965 13 N CB 0.879 39.403 38.487 0.061 0.000 1.077 13 N HN 0.415 nan 8.380 nan 0.000 0.462 14 F N -1.985 117.995 119.950 0.051 0.000 2.613 14 F HA 0.766 5.292 4.527 -0.002 0.000 0.314 14 F C 0.239 176.106 175.800 0.112 0.000 1.075 14 F CA -1.364 56.707 58.000 0.119 0.000 0.945 14 F CB 0.916 39.974 39.000 0.097 0.000 1.310 14 F HN 0.295 nan 8.300 nan 0.000 0.467 15 G N 0.840 109.765 108.800 0.209 0.000 2.389 15 G HA2 0.589 4.549 3.960 -0.001 0.000 0.328 15 G HA3 0.589 4.549 3.960 -0.001 0.000 0.328 15 G C -1.819 173.183 174.900 0.169 0.000 1.133 15 G CA -0.997 44.155 45.100 0.086 0.000 0.891 15 G HN 0.691 nan 8.290 nan 0.000 0.485 16 V N 1.219 121.202 119.914 0.116 0.000 2.483 16 V HA 0.561 4.681 4.120 -0.001 0.000 0.297 16 V C -0.128 176.026 176.094 0.100 0.000 1.027 16 V CA -0.611 61.782 62.300 0.156 0.000 0.855 16 V CB 1.698 33.660 31.823 0.232 0.000 0.995 16 V HN 0.797 nan 8.190 nan 0.000 0.424 17 T N 4.122 118.657 114.554 -0.032 0.000 2.841 17 T HA 0.691 5.041 4.350 -0.001 0.000 0.283 17 T C -0.597 173.946 174.700 -0.262 0.000 1.000 17 T CA -0.481 61.563 62.100 -0.093 0.000 0.977 17 T CB 1.946 70.802 68.868 -0.020 0.000 0.979 17 T HN 0.346 nan 8.240 nan 0.000 0.446 18 V N 4.375 124.072 119.914 -0.362 0.000 2.540 18 V HA 0.555 4.674 4.120 -0.001 0.000 0.302 18 V C -0.588 175.412 176.094 -0.156 0.000 1.035 18 V CA -0.848 61.238 62.300 -0.358 0.000 0.873 18 V CB 1.611 33.046 31.823 -0.647 0.000 0.992 18 V HN 0.706 nan 8.190 nan 0.000 0.428 19 L N 5.294 126.455 121.223 -0.103 0.000 2.346 19 L HA 0.845 5.185 4.340 -0.001 0.000 0.274 19 L C -0.399 176.442 176.870 -0.048 0.000 1.007 19 L CA -1.011 53.796 54.840 -0.054 0.000 0.818 19 L CB 2.054 44.092 42.059 -0.035 0.000 1.284 19 L HN 0.581 nan 8.230 nan 0.000 0.424 20 V N -0.738 119.155 119.914 -0.034 0.000 2.769 20 V HA 0.612 4.732 4.120 -0.001 0.000 0.312 20 V C -0.649 175.431 176.094 -0.024 0.000 1.061 20 V CA -0.515 61.765 62.300 -0.032 0.000 0.931 20 V CB 2.096 33.897 31.823 -0.037 0.000 1.010 20 V HN 0.841 nan 8.190 nan 0.000 0.433 21 N N 2.349 121.035 118.700 -0.024 0.000 2.725 21 N HA 0.433 5.173 4.740 -0.001 0.000 0.248 21 N C -1.069 174.425 175.510 -0.026 0.000 1.402 21 N CA -0.024 53.014 53.050 -0.020 0.000 0.766 21 N CB 1.580 40.059 38.487 -0.013 0.000 1.223 21 N HN 0.789 nan 8.380 nan 0.000 0.515 22 S N -0.589 115.094 115.700 -0.028 0.000 2.550 22 S HA 0.626 5.096 4.470 -0.001 0.000 0.270 22 S C 0.088 174.671 174.600 -0.028 0.000 1.145 22 S CA -0.232 57.949 58.200 -0.033 0.000 0.852 22 S CB 1.651 64.826 63.200 -0.042 0.000 1.119 22 S HN 0.389 nan 8.310 nan 0.000 0.465 23 A N 1.517 124.322 122.820 -0.026 0.000 2.095 23 A HA 0.702 5.021 4.320 -0.001 0.000 0.212 23 A C 0.907 178.478 177.584 -0.021 0.000 1.162 23 A CA 0.766 52.791 52.037 -0.020 0.000 0.753 23 A CB -0.350 18.641 19.000 -0.015 0.000 0.840 23 A HN 1.113 nan 8.150 nan 0.000 0.468 24 A N 0.131 122.935 122.820 -0.027 0.000 2.310 24 A HA 0.549 4.868 4.320 -0.001 0.000 0.299 24 A C 0.322 177.875 177.584 -0.051 0.000 1.147 24 A CA -0.213 51.809 52.037 -0.026 0.000 0.818 24 A CB -0.097 18.892 19.000 -0.018 0.000 1.096 24 A HN 0.181 nan 8.150 nan 0.000 0.495 25 T N 3.420 117.938 114.554 -0.061 0.000 2.888 25 T HA 0.213 4.562 4.350 -0.001 0.000 0.301 25 T C 0.083 174.628 174.700 -0.259 0.000 1.001 25 T CA 0.192 62.204 62.100 -0.146 0.000 1.147 25 T CB 0.171 68.963 68.868 -0.127 0.000 0.931 25 T HN 0.612 nan 8.240 nan 0.000 0.541 26 Q N 2.552 122.169 119.800 -0.305 0.000 2.230 26 Q HA 0.326 4.666 4.340 -0.001 0.000 0.253 26 Q C -0.356 175.351 176.000 -0.488 0.000 0.919 26 Q CA -0.425 55.215 55.803 -0.273 0.000 0.908 26 Q CB 1.313 29.979 28.738 -0.120 0.000 1.245 26 Q HN 0.673 nan 8.270 nan 0.000 0.437 27 H N 0.596 119.697 119.070 0.052 0.000 2.823 27 H HA 0.407 4.963 4.556 -0.001 0.000 0.332 27 H C -0.833 174.546 175.328 0.084 0.000 0.980 27 H CA -0.418 55.672 56.048 0.070 0.000 1.286 27 H CB 1.512 31.308 29.762 0.056 0.000 1.541 27 H HN 0.204 nan 8.280 nan 0.000 0.521 28 V N 3.044 123.083 119.914 0.209 0.000 2.435 28 V HA 0.198 4.317 4.120 -0.001 0.000 0.290 28 V C 0.207 176.426 176.094 0.208 0.000 1.030 28 V CA -0.619 61.791 62.300 0.183 0.000 0.881 28 V CB 2.052 33.943 31.823 0.113 0.000 0.983 28 V HN 0.637 nan 8.190 nan 0.000 0.445 29 E N 4.309 124.588 120.200 0.132 0.000 2.222 29 E HA 0.579 4.928 4.350 -0.001 0.000 0.267 29 E C -1.389 175.186 176.600 -0.040 0.000 0.884 29 E CA -0.532 55.850 56.400 -0.030 0.000 0.764 29 E CB 1.394 30.989 29.700 -0.176 0.000 1.169 29 E HN 0.442 nan 8.360 nan 0.000 0.413 30 I N 4.963 125.474 120.570 -0.099 0.000 2.362 30 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 30 I C -0.538 175.481 176.117 -0.164 0.000 0.994 30 I CA -0.601 60.715 61.300 0.027 0.000 1.158 30 I CB 0.238 38.348 38.000 0.184 0.000 1.315 30 I HN 0.494 nan 8.210 nan 0.000 0.451 31 F N 5.012 125.043 119.950 0.135 0.000 2.422 31 F HA 0.560 5.086 4.527 -0.001 0.000 0.333 31 F C 0.343 176.212 175.800 0.115 0.000 1.095 31 F CA -0.857 57.203 58.000 0.100 0.000 1.038 31 F CB 1.836 40.876 39.000 0.066 0.000 1.156 31 F HN 0.030 nan 8.300 nan 0.000 0.483 32 V N 2.456 122.527 119.914 0.261 0.000 2.444 32 V HA 0.252 4.371 4.120 -0.001 0.000 0.294 32 V C -0.758 175.423 176.094 0.145 0.000 1.022 32 V CA -1.099 61.314 62.300 0.188 0.000 0.850 32 V CB 1.345 33.273 31.823 0.175 0.000 0.992 32 V HN 0.816 nan 8.190 nan 0.000 0.426 33 D N 4.344 124.805 120.400 0.101 0.000 2.751 33 D HA -0.202 4.438 4.640 -0.001 0.000 0.233 33 D C 0.846 177.192 176.300 0.077 0.000 1.149 33 D CA 1.201 55.240 54.000 0.065 0.000 0.682 33 D CB -0.886 39.943 40.800 0.049 0.000 1.068 33 D HN 0.868 nan 8.370 nan 0.000 0.429 34 N N -1.603 117.160 118.700 0.104 0.000 2.878 34 N HA -0.190 4.549 4.740 -0.001 0.000 0.247 34 N C -0.393 175.242 175.510 0.209 0.000 1.021 34 N CA 1.211 54.308 53.050 0.078 0.000 0.873 34 N CB -0.388 38.092 38.487 -0.011 0.000 1.128 34 N HN 0.486 nan 8.380 nan 0.000 0.571 35 E N 0.620 120.978 120.200 0.263 0.000 2.195 35 E HA 0.363 4.713 4.350 -0.001 0.000 0.271 35 E C -2.355 174.392 176.600 0.244 0.000 0.923 35 E CA -1.637 54.904 56.400 0.235 0.000 0.790 35 E CB 1.791 31.563 29.700 0.119 0.000 1.155 35 E HN 0.016 nan 8.360 nan 0.000 0.402 36 P HA 0.237 nan 4.420 nan 0.000 0.281 36 P C 0.096 177.317 177.300 -0.132 0.000 1.286 36 P CA -0.222 62.761 63.100 -0.195 0.000 0.772 36 P CB 0.918 32.536 31.700 -0.137 0.000 0.862 37 R N 1.913 122.320 120.500 -0.155 0.000 2.469 37 R HA 0.474 4.814 4.340 -0.001 0.000 0.250 37 R C 0.328 176.563 176.300 -0.108 0.000 0.909 37 R CA -0.088 55.962 56.100 -0.083 0.000 1.050 37 R CB 0.945 31.235 30.300 -0.016 0.000 1.256 37 R HN 0.528 nan 8.270 nan 0.000 0.550 38 A N 0.326 123.070 122.820 -0.127 0.000 2.547 38 A HA 0.816 5.136 4.320 -0.001 0.000 0.297 38 A C -1.583 175.929 177.584 -0.120 0.000 1.056 38 A CA -0.268 51.686 52.037 -0.138 0.000 0.688 38 A CB 1.782 20.743 19.000 -0.066 0.000 1.282 38 A HN 0.088 nan 8.150 nan 0.000 0.400 39 A N 0.877 123.559 122.820 -0.231 0.000 2.475 39 A HA 0.942 5.262 4.320 -0.001 0.000 0.301 39 A C -1.311 176.110 177.584 -0.273 0.000 1.059 39 A CA -0.448 51.525 52.037 -0.107 0.000 0.710 39 A CB 0.883 19.828 19.000 -0.090 0.000 1.288 39 A HN 1.046 nan 8.150 nan 0.000 0.408 40 F N 0.665 120.623 119.950 0.013 0.000 2.588 40 F HA 0.704 5.230 4.527 -0.001 0.000 0.310 40 F C 0.484 176.308 175.800 0.040 0.000 1.082 40 F CA -0.331 57.679 58.000 0.018 0.000 0.929 40 F CB 2.848 41.854 39.000 0.010 0.000 1.254 40 F HN 0.722 nan 8.300 nan 0.000 0.455 41 S N 0.878 116.701 115.700 0.205 0.000 2.541 41 S HA 0.997 5.467 4.470 -0.001 0.000 0.271 41 S C -0.818 173.801 174.600 0.031 0.000 1.133 41 S CA -0.340 57.911 58.200 0.084 0.000 0.876 41 S CB 2.117 65.404 63.200 0.147 0.000 1.105 41 S HN 1.436 nan 8.310 nan 0.000 0.470 42 G N -0.126 108.640 108.800 -0.057 0.000 2.342 42 G HA2 0.606 4.565 3.960 -0.001 0.000 0.297 42 G HA3 0.606 4.565 3.960 -0.001 0.000 0.297 42 G C -1.878 172.982 174.900 -0.067 0.000 1.313 42 G CA 0.038 45.117 45.100 -0.035 0.000 0.830 42 G HN 1.700 nan 8.290 nan 0.000 0.506 43 V N -1.190 118.700 119.914 -0.039 0.000 3.178 43 V HA 0.977 5.097 4.120 -0.001 0.000 0.302 43 V C -0.069 176.011 176.094 -0.023 0.000 1.262 43 V CA 0.993 63.269 62.300 -0.040 0.000 1.030 43 V CB 2.034 33.834 31.823 -0.039 0.000 1.074 43 V HN 2.848 nan 8.190 nan 0.000 0.438 44 G N 1.693 110.479 108.800 -0.022 0.000 2.351 44 G HA2 0.272 4.232 3.960 -0.001 0.000 0.472 44 G HA3 0.272 4.232 3.960 -0.001 0.000 0.472 44 G C -0.025 174.866 174.900 -0.016 0.000 1.570 44 G CA 0.344 45.435 45.100 -0.015 0.000 0.921 44 G HN 1.708 nan 8.290 nan 0.000 0.674 45 T N -1.456 113.090 114.554 -0.012 0.000 3.107 45 T HA 0.390 4.739 4.350 -0.001 0.000 0.249 45 T C 1.509 176.204 174.700 -0.009 0.000 1.096 45 T CA 1.268 63.361 62.100 -0.012 0.000 1.012 45 T CB 0.787 69.649 68.868 -0.011 0.000 0.977 45 T HN 1.661 nan 8.240 nan 0.000 0.527 46 G N 0.948 109.744 108.800 -0.007 0.000 4.486 46 G HA2 0.411 4.371 3.960 -0.001 0.000 0.306 46 G HA3 0.411 4.371 3.960 -0.001 0.000 0.306 46 G C -0.358 174.539 174.900 -0.005 0.000 1.331 46 G CA -0.556 44.541 45.100 -0.005 0.000 1.113 46 G HN 0.273 nan 8.290 nan 0.000 0.594 47 D N -0.105 120.290 120.400 -0.007 0.000 2.705 47 D HA -0.184 4.455 4.640 -0.001 0.000 0.240 47 D C 0.306 176.601 176.300 -0.007 0.000 1.137 47 D CA 0.469 54.465 54.000 -0.008 0.000 0.677 47 D CB -1.118 39.679 40.800 -0.006 0.000 1.049 47 D HN 0.450 nan 8.370 nan 0.000 0.427 48 N N 1.391 120.086 118.700 -0.008 0.000 2.475 48 N HA 0.056 4.796 4.740 -0.001 0.000 0.267 48 N C -0.545 174.963 175.510 -0.003 0.000 1.169 48 N CA -0.121 52.926 53.050 -0.004 0.000 0.947 48 N CB 0.448 38.933 38.487 -0.004 0.000 1.061 48 N HN 0.210 nan 8.380 nan 0.000 0.466 49 N N 4.328 123.031 118.700 0.004 0.000 2.420 49 N HA 0.114 4.854 4.740 -0.001 0.000 0.249 49 N C 0.335 175.864 175.510 0.032 0.000 1.033 49 N CA -0.180 52.875 53.050 0.009 0.000 0.944 49 N CB 0.398 38.891 38.487 0.010 0.000 1.113 49 N HN 0.568 nan 8.380 nan 0.000 0.502 50 L N 2.536 123.787 121.223 0.045 0.000 2.612 50 L HA 0.290 4.630 4.340 -0.001 0.000 0.230 50 L C 1.287 178.277 176.870 0.200 0.000 1.140 50 L CA 0.010 54.923 54.840 0.122 0.000 0.896 50 L CB -1.021 41.137 42.059 0.165 0.000 1.065 50 L HN 0.766 nan 8.230 nan 0.000 0.447 51 G N 0.102 108.987 108.800 0.143 0.000 2.631 51 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.504 51 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.504 51 G C -0.498 174.545 174.900 0.238 0.000 1.306 51 G CA -0.673 44.522 45.100 0.158 0.000 0.897 51 G HN 0.003 nan 8.290 nan 0.000 0.520 52 T N 1.220 115.890 114.554 0.194 0.000 2.861 52 T HA 0.674 5.024 4.350 -0.001 0.000 0.287 52 T C -0.188 174.605 174.700 0.155 0.000 1.003 52 T CA -0.641 61.575 62.100 0.194 0.000 0.977 52 T CB 1.775 70.700 68.868 0.095 0.000 0.996 52 T HN 0.656 nan 8.240 nan 0.000 0.448 53 K N 1.585 122.093 120.400 0.180 0.000 2.316 53 K HA 0.724 5.044 4.320 -0.001 0.000 0.251 53 K C -1.213 175.360 176.600 -0.045 0.000 0.934 53 K CA -0.917 55.378 56.287 0.013 0.000 0.802 53 K CB 2.536 34.974 32.500 -0.103 0.000 1.171 53 K HN 0.260 nan 8.250 nan 0.000 0.426 54 V N 4.794 124.647 119.914 -0.102 0.000 2.398 54 V HA 0.500 4.619 4.120 -0.001 0.000 0.286 54 V C -0.075 175.881 176.094 -0.229 0.000 1.026 54 V CA -0.627 61.575 62.300 -0.163 0.000 0.868 54 V CB 0.794 32.569 31.823 -0.081 0.000 0.982 54 V HN 0.684 nan 8.190 nan 0.000 0.443 55 I N 1.371 121.688 120.570 -0.422 0.000 3.174 55 I HA 0.661 4.830 4.170 -0.001 0.000 0.313 55 I C -0.700 175.225 176.117 -0.319 0.000 1.155 55 I CA -0.905 60.179 61.300 -0.359 0.000 0.977 55 I CB 2.400 40.190 38.000 -0.350 0.000 1.248 55 I HN 0.471 nan 8.210 nan 0.000 0.453 56 N N 1.303 119.960 118.700 -0.072 0.000 2.443 56 N HA 0.191 4.930 4.740 -0.001 0.000 0.295 56 N C 0.586 176.253 175.510 0.261 0.000 1.076 56 N CA -0.015 53.091 53.050 0.092 0.000 0.919 56 N CB 1.989 40.503 38.487 0.046 0.000 1.176 56 N HN 0.833 nan 8.380 nan 0.000 0.487 57 S N 1.827 117.705 115.700 0.295 0.000 2.603 57 S HA 0.143 4.613 4.470 -0.001 0.000 0.220 57 S C 1.310 175.944 174.600 0.056 0.000 0.967 57 S CA 0.451 58.752 58.200 0.169 0.000 0.920 57 S CB -0.494 62.625 63.200 -0.135 0.000 0.773 57 S HN 0.960 nan 8.310 nan 0.000 0.529 58 G N 1.857 110.691 108.800 0.057 0.000 2.611 58 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.301 58 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.301 58 G C 0.934 175.836 174.900 0.002 0.000 1.233 58 G CA 0.395 45.514 45.100 0.031 0.000 0.993 58 G HN 0.685 nan 8.290 nan 0.000 0.553 59 S N 1.119 116.819 115.700 -0.000 0.000 2.515 59 S HA 0.308 4.777 4.470 -0.001 0.000 0.231 59 S C 2.017 176.594 174.600 -0.039 0.000 0.987 59 S CA 1.861 60.052 58.200 -0.014 0.000 0.936 59 S CB -0.088 63.108 63.200 -0.007 0.000 0.766 59 S HN 2.418 nan 8.310 nan 0.000 0.528 60 G N 1.538 110.303 108.800 -0.059 0.000 2.229 60 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.189 60 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.189 60 G C -0.060 174.774 174.900 -0.110 0.000 1.000 60 G CA -0.256 44.772 45.100 -0.120 0.000 0.663 60 G HN 0.436 nan 8.290 nan 0.000 0.493 61 N N 1.149 119.820 118.700 -0.049 0.000 2.439 61 N HA 0.470 5.210 4.740 -0.001 0.000 0.243 61 N C -0.243 175.272 175.510 0.009 0.000 1.088 61 N CA 0.015 53.051 53.050 -0.023 0.000 0.940 61 N CB 0.935 39.417 38.487 -0.007 0.000 1.180 61 N HN 0.203 nan 8.380 nan 0.000 0.505 62 V N 3.998 123.914 119.914 0.003 0.000 2.459 62 V HA 0.536 4.656 4.120 -0.001 0.000 0.295 62 V C 0.211 176.383 176.094 0.129 0.000 1.029 62 V CA -0.881 61.465 62.300 0.077 0.000 0.874 62 V CB 1.495 33.293 31.823 -0.041 0.000 0.985 62 V HN 0.593 nan 8.190 nan 0.000 0.438 63 R N 2.985 123.608 120.500 0.205 0.000 2.628 63 R HA 0.768 5.108 4.340 -0.001 0.000 0.288 63 R C -1.937 174.549 176.300 0.310 0.000 0.980 63 R CA -0.469 55.739 56.100 0.181 0.000 0.891 63 R CB 2.252 32.615 30.300 0.105 0.000 1.188 63 R HN 0.524 nan 8.270 nan 0.000 0.450 64 V N 4.203 124.259 119.914 0.238 0.000 2.398 64 V HA 0.364 4.483 4.120 -0.001 0.000 0.286 64 V C -0.343 175.886 176.094 0.225 0.000 1.026 64 V CA -0.536 61.918 62.300 0.257 0.000 0.868 64 V CB 1.406 33.381 31.823 0.253 0.000 0.982 64 V HN 0.745 nan 8.190 nan 0.000 0.443 65 Q N 4.413 124.375 119.800 0.270 0.000 2.365 65 Q HA 0.732 5.071 4.340 -0.001 0.000 0.269 65 Q C -1.735 174.374 176.000 0.181 0.000 1.061 65 Q CA -0.678 55.264 55.803 0.232 0.000 0.816 65 Q CB 2.304 31.251 28.738 0.348 0.000 1.325 65 Q HN 0.759 nan 8.270 nan 0.000 0.446 66 I N 2.780 123.433 120.570 0.139 0.000 2.499 66 I HA 0.393 4.563 4.170 -0.001 0.000 0.288 66 I C -0.448 175.735 176.117 0.110 0.000 1.048 66 I CA -0.714 60.656 61.300 0.116 0.000 1.062 66 I CB 2.290 40.340 38.000 0.083 0.000 1.238 66 I HN 0.694 nan 8.210 nan 0.000 0.426 67 T N 2.317 116.952 114.554 0.135 0.000 2.907 67 T HA 0.943 5.292 4.350 -0.001 0.000 0.292 67 T C -0.706 174.082 174.700 0.147 0.000 1.043 67 T CA -0.853 61.328 62.100 0.135 0.000 1.003 67 T CB 2.458 71.415 68.868 0.149 0.000 1.084 67 T HN 0.811 nan 8.240 nan 0.000 0.483 68 A N 1.722 124.610 122.820 0.113 0.000 2.574 68 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 68 A C 0.079 177.712 177.584 0.081 0.000 1.062 68 A CA -0.946 51.148 52.037 0.096 0.000 0.686 68 A CB 0.714 19.729 19.000 0.024 0.000 1.285 68 A HN 0.973 nan 8.150 nan 0.000 0.403 69 N N 0.400 119.150 118.700 0.084 0.000 2.725 69 N HA -0.230 4.509 4.740 -0.001 0.000 0.249 69 N C 1.013 176.554 175.510 0.051 0.000 1.103 69 N CA 2.490 55.574 53.050 0.057 0.000 0.707 69 N CB -1.204 37.303 38.487 0.032 0.000 1.043 69 N HN 2.392 nan 8.380 nan 0.000 0.553 70 G N -0.784 108.056 108.800 0.066 0.000 2.155 70 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.257 70 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.257 70 G C 0.074 174.998 174.900 0.040 0.000 0.983 70 G CA 0.888 46.014 45.100 0.042 0.000 0.676 70 G HN 0.600 nan 8.290 nan 0.000 0.528 71 R N -0.368 120.161 120.500 0.048 0.000 2.686 71 R HA 0.432 4.772 4.340 -0.001 0.000 0.286 71 R C -0.368 175.962 176.300 0.049 0.000 0.969 71 R CA -1.015 55.109 56.100 0.040 0.000 0.898 71 R CB 1.063 31.380 30.300 0.029 0.000 1.183 71 R HN 0.141 nan 8.270 nan 0.000 0.456 72 Q N 1.299 121.127 119.800 0.046 0.000 2.289 72 Q HA 0.122 4.462 4.340 -0.001 0.000 0.273 72 Q C -0.160 175.865 176.000 0.042 0.000 1.029 72 Q CA 0.402 56.237 55.803 0.053 0.000 0.896 72 Q CB 1.126 29.892 28.738 0.047 0.000 1.182 72 Q HN 0.503 nan 8.270 nan 0.000 0.385 73 S N 1.727 117.454 115.700 0.044 0.000 2.593 73 S HA 0.022 4.491 4.470 -0.001 0.000 0.269 73 S C -0.037 174.589 174.600 0.044 0.000 1.334 73 S CA -0.585 57.630 58.200 0.025 0.000 1.015 73 S CB 0.549 63.759 63.200 0.016 0.000 0.912 73 S HN 0.474 nan 8.310 nan 0.000 0.541 74 D N 1.264 121.689 120.400 0.041 0.000 2.348 74 D HA 0.291 4.930 4.640 -0.001 0.000 0.253 74 D C -0.719 175.694 176.300 0.188 0.000 1.161 74 D CA 0.056 54.122 54.000 0.110 0.000 0.876 74 D CB 0.259 41.148 40.800 0.148 0.000 1.160 74 D HN 0.267 nan 8.370 nan 0.000 0.459 75 L N 3.538 124.859 121.223 0.163 0.000 2.331 75 L HA 0.620 4.960 4.340 -0.001 0.000 0.275 75 L C -0.330 176.620 176.870 0.133 0.000 1.022 75 L CA -1.252 53.682 54.840 0.156 0.000 0.812 75 L CB 1.650 43.762 42.059 0.088 0.000 1.257 75 L HN 0.256 nan 8.230 nan 0.000 0.435 76 V N -0.615 119.372 119.914 0.121 0.000 2.789 76 V HA 0.937 5.057 4.120 -0.001 0.000 0.311 76 V C -0.381 175.755 176.094 0.071 0.000 1.073 76 V CA -0.482 61.834 62.300 0.027 0.000 0.921 76 V CB 1.624 33.385 31.823 -0.103 0.000 1.009 76 V HN 0.892 nan 8.190 nan 0.000 0.426 77 S N 1.552 117.292 115.700 0.067 0.000 2.596 77 S HA 0.919 5.389 4.470 -0.001 0.000 0.270 77 S C -0.677 174.019 174.600 0.161 0.000 1.155 77 S CA -0.128 58.169 58.200 0.161 0.000 0.827 77 S CB 1.702 65.028 63.200 0.209 0.000 1.130 77 S HN 2.102 nan 8.310 nan 0.000 0.467 78 S N -0.074 115.769 115.700 0.239 0.000 2.587 78 S HA 0.565 5.034 4.470 -0.001 0.000 0.269 78 S C -2.202 172.506 174.600 0.181 0.000 1.154 78 S CA -0.546 57.765 58.200 0.185 0.000 0.824 78 S CB 1.880 65.128 63.200 0.081 0.000 1.118 78 S HN 0.976 nan 8.310 nan 0.000 0.462 79 Q N 2.263 122.138 119.800 0.124 0.000 2.353 79 Q HA 0.705 5.045 4.340 -0.001 0.000 0.268 79 Q C -1.737 174.245 176.000 -0.029 0.000 1.045 79 Q CA -0.738 55.072 55.803 0.011 0.000 0.811 79 Q CB 1.367 30.153 28.738 0.080 0.000 1.305 79 Q HN 0.747 nan 8.270 nan 0.000 0.447 80 L N 3.037 124.199 121.223 -0.103 0.000 2.346 80 L HA 0.683 5.023 4.340 -0.001 0.000 0.274 80 L C -1.012 175.761 176.870 -0.162 0.000 1.007 80 L CA -1.132 53.645 54.840 -0.105 0.000 0.818 80 L CB 2.283 44.282 42.059 -0.101 0.000 1.284 80 L HN 0.423 nan 8.230 nan 0.000 0.424 81 V N 3.672 123.512 119.914 -0.123 0.000 2.483 81 V HA 0.469 4.589 4.120 -0.001 0.000 0.297 81 V C -0.492 175.540 176.094 -0.104 0.000 1.027 81 V CA -0.531 61.684 62.300 -0.143 0.000 0.855 81 V CB 1.887 33.646 31.823 -0.106 0.000 0.995 81 V HN 0.420 nan 8.190 nan 0.000 0.424 82 L N 3.221 124.375 121.223 -0.114 0.000 2.334 82 L HA 0.810 5.149 4.340 -0.001 0.000 0.276 82 L C 0.902 177.729 176.870 -0.072 0.000 1.014 82 L CA 0.115 54.906 54.840 -0.082 0.000 0.815 82 L CB 1.544 43.554 42.059 -0.081 0.000 1.268 82 L HN 0.941 nan 8.230 nan 0.000 0.428 83 A N 2.842 125.631 122.820 -0.051 0.000 2.826 83 A HA -0.297 4.023 4.320 -0.001 0.000 0.274 83 A C 1.116 178.678 177.584 -0.037 0.000 1.443 83 A CA 1.061 53.075 52.037 -0.039 0.000 0.833 83 A CB -2.272 16.705 19.000 -0.037 0.000 1.023 83 A HN 1.119 nan 8.150 nan 0.000 0.600 84 N N -2.877 115.799 118.700 -0.041 0.000 2.693 84 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 84 N C 0.751 176.239 175.510 -0.036 0.000 1.119 84 N CA 2.264 55.294 53.050 -0.033 0.000 0.717 84 N CB -0.337 38.139 38.487 -0.017 0.000 1.071 84 N HN 0.837 nan 8.380 nan 0.000 0.555 85 K N -1.822 118.541 120.400 -0.061 0.000 2.988 85 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 85 K C -0.232 176.295 176.600 -0.121 0.000 1.634 85 K CA -0.174 56.076 56.287 -0.061 0.000 1.307 85 K CB -0.030 32.445 32.500 -0.041 0.000 1.949 85 K HN 0.106 nan 8.250 nan 0.000 0.596 86 L N 3.813 124.948 121.223 -0.146 0.000 2.278 86 L HA 0.310 4.650 4.340 -0.001 0.000 0.287 86 L C -0.739 175.927 176.870 -0.340 0.000 1.072 86 L CA 0.127 54.840 54.840 -0.212 0.000 0.819 86 L CB 0.232 42.203 42.059 -0.147 0.000 1.176 86 L HN 0.112 nan 8.230 nan 0.000 0.435 87 N N 6.339 124.674 118.700 -0.609 0.000 2.400 87 N HA 0.485 5.225 4.740 -0.001 0.000 0.288 87 N C -1.344 173.661 175.510 -0.843 0.000 1.024 87 N CA -0.471 52.025 53.050 -0.924 0.000 0.894 87 N CB 1.913 39.237 38.487 -1.937 0.000 1.173 87 N HN 0.527 nan 8.380 nan 0.000 0.487 88 L N 1.640 122.517 121.223 -0.577 0.000 2.376 88 L HA 0.593 4.932 4.340 -0.001 0.000 0.275 88 L C -0.293 176.369 176.870 -0.347 0.000 0.987 88 L CA -0.827 53.787 54.840 -0.377 0.000 0.828 88 L CB 1.868 43.797 42.059 -0.217 0.000 1.249 88 L HN 0.444 nan 8.230 nan 0.000 0.409 89 A N 3.631 126.249 122.820 -0.337 0.000 2.287 89 A HA 0.802 5.121 4.320 -0.001 0.000 0.317 89 A C -0.488 176.895 177.584 -0.336 0.000 1.220 89 A CA -0.576 51.133 52.037 -0.548 0.000 0.835 89 A CB 1.241 19.511 19.000 -1.217 0.000 1.180 89 A HN 0.524 nan 8.150 nan 0.000 0.500 90 V N 0.901 120.745 119.914 -0.117 0.000 2.604 90 V HA 0.864 4.983 4.120 -0.001 0.000 0.305 90 V C -0.629 175.573 176.094 0.181 0.000 1.043 90 V CA -0.752 61.565 62.300 0.029 0.000 0.888 90 V CB 1.349 33.176 31.823 0.007 0.000 0.995 90 V HN 0.585 nan 8.190 nan 0.000 0.429 91 V N 3.787 123.804 119.914 0.171 0.000 2.487 91 V HA 0.853 4.973 4.120 -0.001 0.000 0.298 91 V C 0.819 176.988 176.094 0.126 0.000 1.028 91 V CA 0.235 62.648 62.300 0.190 0.000 0.860 91 V CB 1.385 33.340 31.823 0.221 0.000 0.991 91 V HN 1.273 nan 8.190 nan 0.000 0.427 92 G N 2.721 111.603 108.800 0.137 0.000 2.461 92 G HA2 0.784 4.744 3.960 -0.001 0.000 0.329 92 G HA3 0.784 4.744 3.960 -0.001 0.000 0.329 92 G C -0.443 174.586 174.900 0.215 0.000 1.170 92 G CA -0.215 44.980 45.100 0.160 0.000 0.935 92 G HN 1.038 nan 8.290 nan 0.000 0.492 93 S N -0.792 115.017 115.700 0.180 0.000 2.550 93 S HA 0.632 5.102 4.470 -0.001 0.000 0.270 93 S C -1.512 173.008 174.600 -0.132 0.000 1.145 93 S CA -0.897 57.363 58.200 0.099 0.000 0.852 93 S CB 2.498 65.732 63.200 0.058 0.000 1.119 93 S HN 0.673 nan 8.310 nan 0.000 0.465 94 E N 0.768 120.786 120.200 -0.304 0.000 2.218 94 E HA 0.467 4.816 4.350 -0.001 0.000 0.263 94 E C -0.618 175.850 176.600 -0.220 0.000 0.879 94 E CA -0.555 55.554 56.400 -0.485 0.000 0.762 94 E CB 1.476 30.527 29.700 -1.080 0.000 1.166 94 E HN 0.707 nan 8.360 nan 0.000 0.415 95 D N 2.446 122.754 120.400 -0.154 0.000 2.349 95 D HA 0.247 4.887 4.640 -0.001 0.000 0.214 95 D C 0.721 176.980 176.300 -0.068 0.000 1.063 95 D CA 0.310 54.262 54.000 -0.080 0.000 0.847 95 D CB 0.576 41.345 40.800 -0.052 0.000 0.933 95 D HN 0.407 nan 8.370 nan 0.000 0.513 96 G N -0.533 108.210 108.800 -0.095 0.000 3.000 96 G HA2 0.356 4.316 3.960 -0.001 0.000 0.170 96 G HA3 0.356 4.316 3.960 -0.001 0.000 0.170 96 G C 0.321 175.181 174.900 -0.067 0.000 1.160 96 G CA 0.052 45.113 45.100 -0.065 0.000 0.945 96 G HN 0.127 nan 8.290 nan 0.000 0.593 97 T N -1.859 112.666 114.554 -0.049 0.000 3.003 97 T HA 0.152 4.502 4.350 -0.001 0.000 0.261 97 T C 1.057 175.742 174.700 -0.025 0.000 1.003 97 T CA 1.214 63.296 62.100 -0.029 0.000 0.917 97 T CB 0.427 69.286 68.868 -0.014 0.000 1.084 97 T HN 0.412 nan 8.240 nan 0.000 0.522 98 D N 1.514 121.891 120.400 -0.039 0.000 2.349 98 D HA 0.006 4.646 4.640 -0.001 0.000 0.215 98 D C 0.973 177.267 176.300 -0.010 0.000 1.016 98 D CA -0.030 53.958 54.000 -0.021 0.000 0.870 98 D CB -0.310 40.478 40.800 -0.021 0.000 0.917 98 D HN 0.162 nan 8.370 nan 0.000 0.524 99 M N 1.429 121.004 119.600 -0.043 0.000 2.393 99 M HA -0.180 4.300 4.480 -0.001 0.000 0.201 99 M C 0.006 176.371 176.300 0.109 0.000 0.403 99 M CA 0.950 56.268 55.300 0.030 0.000 0.471 99 M CB -2.375 30.321 32.600 0.161 0.000 1.669 99 M HN 0.371 nan 8.290 nan 0.000 0.864 100 D N -1.473 118.925 120.400 -0.005 0.000 2.333 100 D HA -0.039 4.601 4.640 -0.001 0.000 0.208 100 D C 0.784 177.152 176.300 0.114 0.000 0.984 100 D CA 0.363 54.398 54.000 0.058 0.000 0.873 100 D CB -0.247 40.562 40.800 0.015 0.000 0.935 100 D HN 0.604 nan 8.370 nan 0.000 0.521 101 Y N 0.430 120.734 120.300 0.006 0.000 4.079 101 Y HA -0.286 4.263 4.550 -0.001 0.000 0.223 101 Y C 0.564 176.468 175.900 0.007 0.000 1.155 101 Y CA 0.859 58.965 58.100 0.009 0.000 1.805 101 Y CB -2.482 35.984 38.460 0.011 0.000 1.571 101 Y HN 0.374 nan 8.280 nan 0.000 0.654 102 N N -2.200 116.518 118.700 0.031 0.000 2.197 102 N HA 0.077 4.817 4.740 -0.001 0.000 0.228 102 N C 0.648 176.153 175.510 -0.008 0.000 1.212 102 N CA 0.511 53.577 53.050 0.026 0.000 0.883 102 N CB 0.217 38.719 38.487 0.024 0.000 1.107 102 N HN 0.194 nan 8.380 nan 0.000 0.519 103 D N 0.368 120.746 120.400 -0.037 0.000 2.117 103 D HA -0.018 4.621 4.640 -0.001 0.000 0.198 103 D C -0.214 176.065 176.300 -0.035 0.000 0.982 103 D CA 1.141 55.113 54.000 -0.046 0.000 0.828 103 D CB 0.134 40.891 40.800 -0.071 0.000 0.967 103 D HN 0.166 nan 8.370 nan 0.000 0.464 104 S N -0.431 115.254 115.700 -0.024 0.000 2.521 104 S HA 0.580 5.049 4.470 -0.001 0.000 0.295 104 S C -0.145 174.453 174.600 -0.003 0.000 1.098 104 S CA -0.649 57.537 58.200 -0.023 0.000 0.999 104 S CB 2.215 65.401 63.200 -0.023 0.000 1.034 104 S HN -0.009 nan 8.310 nan 0.000 0.483 105 I N 2.575 123.135 120.570 -0.017 0.000 2.418 105 I HA 0.466 4.636 4.170 -0.001 0.000 0.287 105 I C -1.008 175.087 176.117 -0.037 0.000 1.008 105 I CA -0.817 60.482 61.300 -0.002 0.000 1.104 105 I CB 1.777 39.777 38.000 0.000 0.000 1.264 105 I HN 0.241 nan 8.210 nan 0.000 0.438 106 V N 7.445 127.353 119.914 -0.010 0.000 2.448 106 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 106 V C -0.217 175.880 176.094 0.004 0.000 1.025 106 V CA -0.472 61.807 62.300 -0.035 0.000 0.859 106 V CB 1.880 33.704 31.823 0.002 0.000 0.988 106 V HN 0.467 nan 8.190 nan 0.000 0.431 107 I N 5.829 126.387 120.570 -0.020 0.000 2.389 107 I HA 0.466 4.636 4.170 -0.001 0.000 0.288 107 I C -0.957 175.186 176.117 0.044 0.000 0.999 107 I CA -0.474 60.824 61.300 -0.004 0.000 1.129 107 I CB 1.736 39.724 38.000 -0.019 0.000 1.288 107 I HN 0.313 nan 8.210 nan 0.000 0.444 108 L N 6.196 127.455 121.223 0.060 0.000 2.309 108 L HA 0.547 4.887 4.340 -0.001 0.000 0.282 108 L C -0.283 176.701 176.870 0.190 0.000 1.036 108 L CA -0.473 54.498 54.840 0.218 0.000 0.806 108 L CB 1.236 43.440 42.059 0.243 0.000 1.220 108 L HN 0.763 nan 8.230 nan 0.000 0.429 109 N N 0.677 119.564 118.700 0.312 0.000 2.277 109 N HA 0.793 5.533 4.740 -0.001 0.000 0.286 109 N C -1.531 174.222 175.510 0.405 0.000 1.140 109 N CA -0.884 52.256 53.050 0.150 0.000 0.799 109 N CB 2.076 40.568 38.487 0.008 0.000 1.596 109 N HN 0.572 nan 8.380 nan 0.000 0.473 110 W N -1.191 120.131 121.300 0.037 0.000 3.059 110 W HA 0.663 5.323 4.660 0.001 0.000 0.329 110 W C -3.208 173.322 176.519 0.018 0.000 1.246 110 W CA -1.698 55.679 57.345 0.052 0.000 1.190 110 W CB 0.259 29.761 29.460 0.069 0.000 1.423 110 W HN 0.387 nan 8.180 nan 0.000 0.571 111 P HA 0.255 nan 4.420 nan 0.000 0.274 111 P C -0.410 176.982 177.300 0.154 0.000 1.237 111 P CA 0.022 63.276 63.100 0.257 0.000 0.793 111 P CB 1.569 33.379 31.700 0.183 0.000 0.977 112 L N 0.042 121.357 121.223 0.152 0.000 2.544 112 L HA 0.729 5.068 4.340 -0.001 0.000 0.256 112 L C 1.214 178.125 176.870 0.068 0.000 1.097 112 L CA -0.220 54.679 54.840 0.099 0.000 0.812 112 L CB 0.133 42.253 42.059 0.100 0.000 1.440 112 L HN 0.749 nan 8.230 nan 0.000 0.496 113 G N 0.000 108.829 108.800 0.048 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