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_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 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.628 120.399 119.800 -0.048 0.000 2.349 2 Q HA 0.305 4.641 4.340 -0.007 0.000 0.287 2 Q C -0.526 175.422 176.000 -0.087 0.000 1.044 2 Q CA 0.614 56.378 55.803 -0.065 0.000 0.918 2 Q CB 0.399 29.091 28.738 -0.077 0.000 1.242 2 Q HN 0.590 nan 8.270 nan 0.000 0.405 3 Q N 1.040 120.783 119.800 -0.095 0.000 2.451 3 Q HA 0.397 4.733 4.340 -0.007 0.000 0.281 3 Q C 0.074 175.970 176.000 -0.173 0.000 1.099 3 Q CA 0.114 55.845 55.803 -0.121 0.000 0.806 3 Q CB 2.025 30.734 28.738 -0.049 0.000 1.419 3 Q HN 1.006 nan 8.270 nan 0.000 0.427 4 G N 0.047 108.671 108.800 -0.292 0.000 2.159 4 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.256 4 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.256 4 G C -0.209 174.364 174.900 -0.545 0.000 0.977 4 G CA 0.302 45.212 45.100 -0.316 0.000 0.652 4 G HN 0.327 nan 8.290 nan 0.000 0.531 5 V N 0.646 120.126 119.914 -0.723 0.000 2.417 5 V HA 0.825 4.940 4.120 -0.007 0.000 0.291 5 V C -0.351 175.305 176.094 -0.730 0.000 1.024 5 V CA -0.635 61.352 62.300 -0.521 0.000 0.861 5 V CB 1.263 32.936 31.823 -0.249 0.000 0.985 5 V HN 0.243 nan 8.190 nan 0.000 0.436 6 F N 1.043 120.989 119.950 -0.006 0.000 2.578 6 F HA 0.538 5.061 4.527 -0.007 0.000 0.311 6 F C 0.394 176.146 175.800 -0.080 0.000 1.094 6 F CA -0.747 57.240 58.000 -0.020 0.000 0.923 6 F CB 2.165 41.161 39.000 -0.007 0.000 1.230 6 F HN 0.240 nan 8.300 nan 0.000 0.450 7 T N 4.267 118.892 114.554 0.119 0.000 2.738 7 T HA 0.555 4.900 4.350 -0.007 0.000 0.298 7 T C -0.289 174.359 174.700 -0.087 0.000 0.962 7 T CA -0.321 61.778 62.100 -0.001 0.000 0.972 7 T CB 0.268 69.143 68.868 0.012 0.000 0.928 7 T HN 0.165 nan 8.240 nan 0.000 0.474 8 L N 5.181 126.229 121.223 -0.291 0.000 2.387 8 L HA 0.511 4.847 4.340 -0.007 0.000 0.266 8 L C -1.981 174.679 176.870 -0.350 0.000 1.059 8 L CA -2.335 52.152 54.840 -0.589 0.000 0.801 8 L CB -0.003 41.433 42.059 -1.038 0.000 1.223 8 L HN 0.358 nan 8.230 nan 0.000 0.456 9 P HA 0.087 nan 4.420 nan 0.000 0.266 9 P C -1.069 176.130 177.300 -0.169 0.000 1.193 9 P CA -0.218 62.781 63.100 -0.167 0.000 0.770 9 P CB 0.352 31.987 31.700 -0.109 0.000 0.836 10 A N 3.625 126.393 122.820 -0.086 0.000 2.462 10 A HA 0.169 4.485 4.320 -0.007 0.000 0.243 10 A C 0.658 178.216 177.584 -0.043 0.000 1.076 10 A CA -0.184 51.816 52.037 -0.061 0.000 0.773 10 A CB -0.571 18.410 19.000 -0.031 0.000 1.010 10 A HN 0.687 nan 8.150 nan 0.000 0.493 11 R N -0.726 119.759 120.500 -0.024 0.000 3.651 11 R HA -0.176 4.160 4.340 -0.007 0.000 0.292 11 R C -0.337 175.971 176.300 0.014 0.000 1.161 11 R CA 0.977 57.079 56.100 0.004 0.000 0.787 11 R CB -1.987 28.316 30.300 0.006 0.000 1.249 11 R HN 0.715 nan 8.270 nan 0.000 0.476 12 I N 0.834 121.407 120.570 0.006 0.000 2.437 12 I HA 0.215 4.380 4.170 -0.007 0.000 0.298 12 I C 0.103 176.298 176.117 0.130 0.000 0.984 12 I CA -0.775 60.545 61.300 0.033 0.000 1.214 12 I CB 0.999 38.973 38.000 -0.044 0.000 1.365 12 I HN 0.044 nan 8.210 nan 0.000 0.469 13 N N 7.315 126.089 118.700 0.125 0.000 2.520 13 N HA 0.344 5.080 4.740 -0.007 0.000 0.273 13 N C -1.088 174.571 175.510 0.249 0.000 1.155 13 N CA 0.157 53.284 53.050 0.128 0.000 0.967 13 N CB 0.928 39.449 38.487 0.056 0.000 1.092 13 N HN 0.420 nan 8.380 nan 0.000 0.457 14 F N -2.000 117.976 119.950 0.044 0.000 2.613 14 F HA 0.761 5.283 4.527 -0.009 0.000 0.310 14 F C 0.268 176.133 175.800 0.108 0.000 1.085 14 F CA -1.376 56.691 58.000 0.112 0.000 0.945 14 F CB 0.862 39.917 39.000 0.092 0.000 1.298 14 F HN 0.299 nan 8.300 nan 0.000 0.455 15 G N 0.925 109.859 108.800 0.222 0.000 2.389 15 G HA2 0.579 4.535 3.960 -0.007 0.000 0.317 15 G HA3 0.579 4.535 3.960 -0.007 0.000 0.317 15 G C -1.761 173.244 174.900 0.176 0.000 1.137 15 G CA -0.955 44.204 45.100 0.098 0.000 0.870 15 G HN 0.689 nan 8.290 nan 0.000 0.496 16 V N 1.319 121.303 119.914 0.117 0.000 2.444 16 V HA 0.566 4.681 4.120 -0.007 0.000 0.294 16 V C -0.091 176.043 176.094 0.066 0.000 1.022 16 V CA -0.602 61.783 62.300 0.143 0.000 0.850 16 V CB 1.680 33.634 31.823 0.219 0.000 0.992 16 V HN 0.800 nan 8.190 nan 0.000 0.426 17 T N 4.098 118.616 114.554 -0.059 0.000 2.841 17 T HA 0.711 5.057 4.350 -0.007 0.000 0.283 17 T C -0.613 173.923 174.700 -0.275 0.000 1.000 17 T CA -0.495 61.533 62.100 -0.120 0.000 0.977 17 T CB 1.965 70.814 68.868 -0.031 0.000 0.979 17 T HN 0.356 nan 8.240 nan 0.000 0.446 18 V N 4.130 123.828 119.914 -0.360 0.000 2.588 18 V HA 0.567 4.683 4.120 -0.007 0.000 0.304 18 V C -0.631 175.374 176.094 -0.149 0.000 1.042 18 V CA -0.882 61.221 62.300 -0.329 0.000 0.877 18 V CB 1.693 33.182 31.823 -0.557 0.000 0.996 18 V HN 0.708 nan 8.190 nan 0.000 0.425 19 L N 4.995 126.161 121.223 -0.095 0.000 2.346 19 L HA 0.852 5.188 4.340 -0.007 0.000 0.274 19 L C -0.391 176.454 176.870 -0.041 0.000 1.007 19 L CA -1.025 53.785 54.840 -0.050 0.000 0.818 19 L CB 2.057 44.097 42.059 -0.031 0.000 1.284 19 L HN 0.591 nan 8.230 nan 0.000 0.424 20 V N -0.817 119.079 119.914 -0.029 0.000 2.715 20 V HA 0.614 4.730 4.120 -0.007 0.000 0.310 20 V C -0.606 175.477 176.094 -0.018 0.000 1.054 20 V CA -0.495 61.789 62.300 -0.026 0.000 0.928 20 V CB 2.072 33.876 31.823 -0.030 0.000 1.007 20 V HN 0.852 nan 8.190 nan 0.000 0.437 21 N N 2.602 121.291 118.700 -0.018 0.000 2.716 21 N HA 0.390 5.126 4.740 -0.007 0.000 0.245 21 N C -0.961 174.537 175.510 -0.019 0.000 1.495 21 N CA -0.022 53.019 53.050 -0.014 0.000 0.759 21 N CB 1.566 40.048 38.487 -0.009 0.000 1.261 21 N HN 1.023 nan 8.380 nan 0.000 0.515 22 S N -1.610 114.078 115.700 -0.021 0.000 2.547 22 S HA 0.574 5.040 4.470 -0.007 0.000 0.270 22 S C 0.534 175.122 174.600 -0.019 0.000 1.150 22 S CA -0.770 57.416 58.200 -0.023 0.000 0.850 22 S CB 1.849 65.032 63.200 -0.028 0.000 1.118 22 S HN 0.177 nan 8.310 nan 0.000 0.461 23 A N 0.573 123.384 122.820 -0.016 0.000 2.123 23 A HA 0.650 4.966 4.320 -0.007 0.000 0.214 23 A C 1.123 178.701 177.584 -0.010 0.000 1.152 23 A CA 0.774 52.804 52.037 -0.012 0.000 0.728 23 A CB -0.713 18.282 19.000 -0.009 0.000 0.814 23 A HN 1.482 nan 8.150 nan 0.000 0.464 24 A N -0.018 122.794 122.820 -0.012 0.000 2.309 24 A HA 0.545 4.861 4.320 -0.007 0.000 0.298 24 A C 0.355 177.926 177.584 -0.022 0.000 1.165 24 A CA -0.262 51.772 52.037 -0.006 0.000 0.821 24 A CB -0.051 18.950 19.000 0.002 0.000 1.102 24 A HN 0.186 nan 8.150 nan 0.000 0.500 25 T N 3.417 117.957 114.554 -0.023 0.000 2.902 25 T HA 0.207 4.552 4.350 -0.007 0.000 0.301 25 T C 0.045 174.646 174.700 -0.165 0.000 1.012 25 T CA 0.250 62.292 62.100 -0.098 0.000 1.151 25 T CB 0.154 68.973 68.868 -0.082 0.000 0.946 25 T HN 0.609 nan 8.240 nan 0.000 0.542 26 Q N 2.592 122.247 119.800 -0.241 0.000 2.245 26 Q HA 0.322 4.658 4.340 -0.007 0.000 0.256 26 Q C -0.333 175.428 176.000 -0.398 0.000 0.942 26 Q CA -0.417 55.272 55.803 -0.190 0.000 0.896 26 Q CB 1.411 30.098 28.738 -0.084 0.000 1.272 26 Q HN 0.690 nan 8.270 nan 0.000 0.442 27 H N 0.788 119.895 119.070 0.060 0.000 2.727 27 H HA 0.415 4.964 4.556 -0.011 0.000 0.330 27 H C -0.814 174.574 175.328 0.099 0.000 0.986 27 H CA -0.416 55.679 56.048 0.079 0.000 1.251 27 H CB 1.545 31.346 29.762 0.064 0.000 1.493 27 H HN 0.205 nan 8.280 nan 0.000 0.515 28 V N 3.070 123.115 119.914 0.218 0.000 2.459 28 V HA 0.188 4.304 4.120 -0.007 0.000 0.295 28 V C 0.130 176.365 176.094 0.234 0.000 1.029 28 V CA -0.636 61.788 62.300 0.208 0.000 0.874 28 V CB 2.120 34.034 31.823 0.152 0.000 0.985 28 V HN 0.639 nan 8.190 nan 0.000 0.438 29 E N 4.246 124.555 120.200 0.180 0.000 2.210 29 E HA 0.564 4.910 4.350 -0.007 0.000 0.266 29 E C -1.347 175.288 176.600 0.057 0.000 0.883 29 E CA -0.543 55.881 56.400 0.040 0.000 0.761 29 E CB 1.384 31.026 29.700 -0.097 0.000 1.156 29 E HN 0.443 nan 8.360 nan 0.000 0.412 30 I N 5.069 125.635 120.570 -0.007 0.000 2.339 30 I HA 0.342 4.507 4.170 -0.007 0.000 0.290 30 I C -0.404 175.660 176.117 -0.090 0.000 0.994 30 I CA -0.554 60.806 61.300 0.100 0.000 1.191 30 I CB 0.083 38.208 38.000 0.208 0.000 1.343 30 I HN 0.498 nan 8.210 nan 0.000 0.458 31 F N 5.078 125.109 119.950 0.134 0.000 2.422 31 F HA 0.540 5.062 4.527 -0.009 0.000 0.333 31 F C 0.356 176.225 175.800 0.115 0.000 1.095 31 F CA -0.777 57.283 58.000 0.100 0.000 1.038 31 F CB 1.793 40.834 39.000 0.069 0.000 1.156 31 F HN 0.041 nan 8.300 nan 0.000 0.483 32 V N 2.466 122.530 119.914 0.249 0.000 2.483 32 V HA 0.244 4.360 4.120 -0.007 0.000 0.297 32 V C -0.737 175.445 176.094 0.147 0.000 1.027 32 V CA -1.129 61.282 62.300 0.185 0.000 0.855 32 V CB 1.408 33.331 31.823 0.167 0.000 0.995 32 V HN 0.814 nan 8.190 nan 0.000 0.424 33 D N 4.333 124.798 120.400 0.109 0.000 2.708 33 D HA -0.200 4.436 4.640 -0.007 0.000 0.236 33 D C 0.806 177.162 176.300 0.094 0.000 1.146 33 D CA 1.173 55.218 54.000 0.076 0.000 0.662 33 D CB -0.830 40.004 40.800 0.055 0.000 1.059 33 D HN 0.878 nan 8.370 nan 0.000 0.428 34 N N -1.393 117.384 118.700 0.129 0.000 2.800 34 N HA -0.189 4.547 4.740 -0.007 0.000 0.250 34 N C -0.585 175.076 175.510 0.252 0.000 1.078 34 N CA 1.215 54.337 53.050 0.121 0.000 0.804 34 N CB -0.351 38.150 38.487 0.024 0.000 1.135 34 N HN 0.484 nan 8.380 nan 0.000 0.565 35 E N 0.300 120.679 120.200 0.299 0.000 2.222 35 E HA 0.399 4.745 4.350 -0.007 0.000 0.267 35 E C -2.403 174.297 176.600 0.165 0.000 0.884 35 E CA -1.708 54.840 56.400 0.245 0.000 0.764 35 E CB 1.978 31.747 29.700 0.115 0.000 1.169 35 E HN 0.002 nan 8.360 nan 0.000 0.413 36 P HA 0.197 nan 4.420 nan 0.000 0.271 36 P C 0.168 177.348 177.300 -0.201 0.000 1.220 36 P CA -0.186 62.674 63.100 -0.400 0.000 0.768 36 P CB 1.083 32.576 31.700 -0.345 0.000 0.848 37 R N 1.483 121.859 120.500 -0.206 0.000 2.556 37 R HA 0.475 4.811 4.340 -0.007 0.000 0.276 37 R C 0.152 176.375 176.300 -0.129 0.000 0.931 37 R CA -0.083 55.949 56.100 -0.114 0.000 1.061 37 R CB 0.813 31.086 30.300 -0.045 0.000 1.432 37 R HN 0.574 nan 8.270 nan 0.000 0.547 38 A N 0.447 123.182 122.820 -0.142 0.000 2.540 38 A HA 0.801 5.117 4.320 -0.007 0.000 0.297 38 A C -1.547 175.954 177.584 -0.138 0.000 1.056 38 A CA -0.271 51.671 52.037 -0.159 0.000 0.700 38 A CB 1.660 20.613 19.000 -0.078 0.000 1.280 38 A HN 0.090 nan 8.150 nan 0.000 0.398 39 A N 1.154 123.815 122.820 -0.265 0.000 2.401 39 A HA 0.969 5.285 4.320 -0.007 0.000 0.310 39 A C -1.173 176.218 177.584 -0.322 0.000 1.075 39 A CA -0.456 51.497 52.037 -0.140 0.000 0.746 39 A CB 0.758 19.698 19.000 -0.100 0.000 1.277 39 A HN 1.028 nan 8.150 nan 0.000 0.425 40 F N 0.383 120.337 119.950 0.007 0.000 2.601 40 F HA 0.685 5.208 4.527 -0.007 0.000 0.309 40 F C 0.354 176.155 175.800 0.003 0.000 1.089 40 F CA -0.367 57.635 58.000 0.003 0.000 0.940 40 F CB 2.917 41.917 39.000 0.001 0.000 1.273 40 F HN 0.514 nan 8.300 nan 0.000 0.450 41 S N 0.189 115.982 115.700 0.155 0.000 2.556 41 S HA 0.947 5.412 4.470 -0.007 0.000 0.271 41 S C -0.581 174.008 174.600 -0.018 0.000 1.135 41 S CA -0.815 57.386 58.200 0.001 0.000 0.858 41 S CB 2.288 65.473 63.200 -0.025 0.000 1.114 41 S HN 1.186 nan 8.310 nan 0.000 0.468 42 G N -0.318 108.424 108.800 -0.097 0.000 2.322 42 G HA2 0.536 4.492 3.960 -0.007 0.000 0.295 42 G HA3 0.536 4.492 3.960 -0.007 0.000 0.295 42 G C -2.247 172.607 174.900 -0.077 0.000 1.369 42 G CA -0.129 44.937 45.100 -0.057 0.000 0.821 42 G HN 1.136 nan 8.290 nan 0.000 0.536 43 V N -0.760 119.127 119.914 -0.045 0.000 3.048 43 V HA 0.981 5.096 4.120 -0.007 0.000 0.303 43 V C -0.031 176.049 176.094 -0.022 0.000 1.214 43 V CA 1.036 63.313 62.300 -0.039 0.000 0.984 43 V CB 1.882 33.684 31.823 -0.036 0.000 1.054 43 V HN 2.768 nan 8.190 nan 0.000 0.430 44 G N 2.412 111.201 108.800 -0.020 0.000 2.352 44 G HA2 0.372 4.328 3.960 -0.007 0.000 0.303 44 G HA3 0.372 4.328 3.960 -0.007 0.000 0.303 44 G C -0.100 174.793 174.900 -0.013 0.000 1.593 44 G CA 0.318 45.411 45.100 -0.013 0.000 0.963 44 G HN 1.548 nan 8.290 nan 0.000 0.685 45 T N -1.936 112.612 114.554 -0.010 0.000 3.054 45 T HA 0.401 4.747 4.350 -0.007 0.000 0.255 45 T C 1.449 176.146 174.700 -0.006 0.000 1.035 45 T CA 1.136 63.231 62.100 -0.009 0.000 0.941 45 T CB 0.892 69.756 68.868 -0.008 0.000 1.026 45 T HN 1.533 nan 8.240 nan 0.000 0.533 46 G N 1.015 109.811 108.800 -0.006 0.000 3.959 46 G HA2 0.385 4.341 3.960 -0.007 0.000 0.298 46 G HA3 0.385 4.341 3.960 -0.007 0.000 0.298 46 G C -0.154 174.744 174.900 -0.004 0.000 1.211 46 G CA -0.492 44.606 45.100 -0.004 0.000 1.001 46 G HN 0.314 nan 8.290 nan 0.000 0.561 47 D N -0.274 120.122 120.400 -0.005 0.000 2.723 47 D HA -0.166 4.469 4.640 -0.007 0.000 0.236 47 D C 0.119 176.414 176.300 -0.007 0.000 1.138 47 D CA 0.617 54.614 54.000 -0.006 0.000 0.676 47 D CB -1.538 39.259 40.800 -0.004 0.000 1.069 47 D HN 0.511 nan 8.370 nan 0.000 0.430 48 N N 1.238 119.933 118.700 -0.008 0.000 2.497 48 N HA 0.129 4.864 4.740 -0.007 0.000 0.268 48 N C 0.026 175.533 175.510 -0.005 0.000 1.171 48 N CA -0.335 52.713 53.050 -0.005 0.000 0.948 48 N CB 0.477 38.962 38.487 -0.004 0.000 1.069 48 N HN 0.179 nan 8.380 nan 0.000 0.460 49 N N 2.718 121.419 118.700 0.002 0.000 2.419 49 N HA 0.136 4.872 4.740 -0.007 0.000 0.264 49 N C 0.075 175.600 175.510 0.026 0.000 1.031 49 N CA -0.216 52.837 53.050 0.005 0.000 0.951 49 N CB 0.662 39.153 38.487 0.007 0.000 1.101 49 N HN 0.512 nan 8.380 nan 0.000 0.488 50 L N 2.473 123.718 121.223 0.037 0.000 2.591 50 L HA 0.288 4.624 4.340 -0.007 0.000 0.228 50 L C 1.305 178.287 176.870 0.188 0.000 1.133 50 L CA 0.038 54.944 54.840 0.110 0.000 0.880 50 L CB -0.957 41.194 42.059 0.152 0.000 1.033 50 L HN 0.772 nan 8.230 nan 0.000 0.450 51 G N 0.127 109.005 108.800 0.132 0.000 2.631 51 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.504 51 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.504 51 G C -0.509 174.527 174.900 0.226 0.000 1.306 51 G CA -0.672 44.519 45.100 0.152 0.000 0.897 51 G HN -0.012 nan 8.290 nan 0.000 0.520 52 T N 1.175 115.846 114.554 0.195 0.000 2.841 52 T HA 0.680 5.026 4.350 -0.007 0.000 0.283 52 T C -0.178 174.628 174.700 0.176 0.000 1.000 52 T CA -0.606 61.615 62.100 0.201 0.000 0.977 52 T CB 1.756 70.682 68.868 0.097 0.000 0.979 52 T HN 0.653 nan 8.240 nan 0.000 0.446 53 K N 1.574 122.100 120.400 0.210 0.000 2.371 53 K HA 0.710 5.026 4.320 -0.007 0.000 0.251 53 K C -1.199 175.386 176.600 -0.025 0.000 0.934 53 K CA -0.886 55.421 56.287 0.033 0.000 0.798 53 K CB 2.528 34.969 32.500 -0.098 0.000 1.204 53 K HN 0.263 nan 8.250 nan 0.000 0.427 54 V N 4.789 124.650 119.914 -0.089 0.000 2.394 54 V HA 0.500 4.616 4.120 -0.007 0.000 0.282 54 V C -0.000 175.957 176.094 -0.228 0.000 1.031 54 V CA -0.588 61.620 62.300 -0.154 0.000 0.881 54 V CB 0.757 32.533 31.823 -0.078 0.000 0.982 54 V HN 0.679 nan 8.190 nan 0.000 0.451 55 I N 1.362 121.675 120.570 -0.428 0.000 3.264 55 I HA 0.658 4.823 4.170 -0.007 0.000 0.315 55 I C -0.699 175.208 176.117 -0.350 0.000 1.154 55 I CA -0.913 60.159 61.300 -0.380 0.000 0.962 55 I CB 2.392 40.165 38.000 -0.378 0.000 1.265 55 I HN 0.476 nan 8.210 nan 0.000 0.463 56 N N 1.133 119.772 118.700 -0.101 0.000 2.443 56 N HA 0.208 4.944 4.740 -0.007 0.000 0.295 56 N C 0.557 176.217 175.510 0.249 0.000 1.076 56 N CA -0.042 53.054 53.050 0.076 0.000 0.919 56 N CB 2.047 40.557 38.487 0.038 0.000 1.176 56 N HN 0.836 nan 8.380 nan 0.000 0.487 57 S N 1.723 117.601 115.700 0.296 0.000 2.562 57 S HA 0.145 4.611 4.470 -0.007 0.000 0.221 57 S C 1.310 175.949 174.600 0.065 0.000 0.975 57 S CA 0.499 58.810 58.200 0.186 0.000 0.918 57 S CB -0.448 62.681 63.200 -0.118 0.000 0.772 57 S HN 0.965 nan 8.310 nan 0.000 0.531 58 G N 2.259 111.094 108.800 0.058 0.000 2.611 58 G HA2 -0.434 3.521 3.960 -0.007 0.000 0.301 58 G HA3 -0.434 3.521 3.960 -0.007 0.000 0.301 58 G C 1.112 176.015 174.900 0.005 0.000 1.233 58 G CA 1.454 46.573 45.100 0.032 0.000 0.993 58 G HN 1.390 nan 8.290 nan 0.000 0.553 59 S N 0.348 116.050 115.700 0.003 0.000 2.474 59 S HA 0.339 4.805 4.470 -0.007 0.000 0.235 59 S C 2.256 176.836 174.600 -0.034 0.000 0.997 59 S CA 1.814 60.007 58.200 -0.010 0.000 0.949 59 S CB 0.089 63.286 63.200 -0.004 0.000 0.766 59 S HN 2.845 nan 8.310 nan 0.000 0.517 60 G N 0.949 109.718 108.800 -0.051 0.000 2.296 60 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.188 60 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.188 60 G C -0.128 174.716 174.900 -0.094 0.000 1.000 60 G CA -0.124 44.910 45.100 -0.110 0.000 0.672 60 G HN 0.621 nan 8.290 nan 0.000 0.483 61 N N 1.281 119.960 118.700 -0.036 0.000 2.482 61 N HA 0.455 5.191 4.740 -0.007 0.000 0.242 61 N C -0.216 175.309 175.510 0.025 0.000 1.100 61 N CA 0.094 53.138 53.050 -0.010 0.000 0.946 61 N CB 0.795 39.284 38.487 0.004 0.000 1.227 61 N HN 0.208 nan 8.380 nan 0.000 0.508 62 V N 3.993 123.921 119.914 0.024 0.000 2.459 62 V HA 0.518 4.633 4.120 -0.007 0.000 0.295 62 V C 0.245 176.423 176.094 0.140 0.000 1.029 62 V CA -0.881 61.478 62.300 0.098 0.000 0.874 62 V CB 1.459 33.283 31.823 0.002 0.000 0.985 62 V HN 0.563 nan 8.190 nan 0.000 0.438 63 R N 3.119 123.742 120.500 0.205 0.000 2.575 63 R HA 0.732 5.067 4.340 -0.007 0.000 0.293 63 R C -1.830 174.643 176.300 0.289 0.000 0.983 63 R CA -0.477 55.725 56.100 0.170 0.000 0.887 63 R CB 2.182 32.536 30.300 0.089 0.000 1.184 63 R HN 0.532 nan 8.270 nan 0.000 0.445 64 V N 4.327 124.380 119.914 0.231 0.000 2.407 64 V HA 0.317 4.433 4.120 -0.007 0.000 0.278 64 V C -0.239 175.985 176.094 0.217 0.000 1.037 64 V CA -0.413 62.041 62.300 0.256 0.000 0.900 64 V CB 1.369 33.346 31.823 0.256 0.000 0.983 64 V HN 0.743 nan 8.190 nan 0.000 0.459 65 Q N 4.533 124.494 119.800 0.268 0.000 2.337 65 Q HA 0.689 5.024 4.340 -0.007 0.000 0.270 65 Q C -1.645 174.472 176.000 0.196 0.000 1.043 65 Q CA -0.594 55.349 55.803 0.234 0.000 0.794 65 Q CB 2.033 30.986 28.738 0.359 0.000 1.281 65 Q HN 0.760 nan 8.270 nan 0.000 0.446 66 I N 2.849 123.507 120.570 0.146 0.000 2.447 66 I HA 0.398 4.563 4.170 -0.007 0.000 0.287 66 I C -0.778 175.410 176.117 0.118 0.000 1.023 66 I CA -0.570 60.807 61.300 0.127 0.000 1.083 66 I CB 2.409 40.466 38.000 0.095 0.000 1.245 66 I HN 0.523 nan 8.210 nan 0.000 0.434 67 T N 4.731 119.373 114.554 0.148 0.000 2.863 67 T HA 0.832 5.178 4.350 -0.007 0.000 0.285 67 T C -0.640 174.169 174.700 0.183 0.000 1.009 67 T CA -0.685 61.500 62.100 0.141 0.000 0.989 67 T CB 2.046 70.993 68.868 0.132 0.000 1.004 67 T HN 0.692 nan 8.240 nan 0.000 0.455 68 A N 2.603 125.500 122.820 0.129 0.000 2.520 68 A HA 0.706 5.022 4.320 -0.007 0.000 0.298 68 A C 0.144 177.781 177.584 0.088 0.000 1.051 68 A CA -0.880 51.234 52.037 0.128 0.000 0.690 68 A CB 0.754 19.790 19.000 0.060 0.000 1.281 68 A HN 0.777 nan 8.150 nan 0.000 0.402 69 N N 0.609 119.363 118.700 0.090 0.000 2.708 69 N HA -0.246 4.490 4.740 -0.007 0.000 0.249 69 N C 1.049 176.582 175.510 0.039 0.000 1.097 69 N CA 2.496 55.579 53.050 0.054 0.000 0.710 69 N CB -1.158 37.348 38.487 0.033 0.000 1.032 69 N HN 2.324 nan 8.380 nan 0.000 0.551 70 G N -0.420 108.404 108.800 0.040 0.000 2.184 70 G HA2 -0.374 3.581 3.960 -0.007 0.000 0.264 70 G HA3 -0.374 3.581 3.960 -0.007 0.000 0.264 70 G C 0.049 174.962 174.900 0.021 0.000 0.975 70 G CA 0.806 45.916 45.100 0.015 0.000 0.642 70 G HN 0.705 nan 8.290 nan 0.000 0.536 71 R N 0.457 120.977 120.500 0.033 0.000 2.562 71 R HA 0.511 4.847 4.340 -0.007 0.000 0.298 71 R C 0.067 176.391 176.300 0.040 0.000 0.961 71 R CA -0.690 55.427 56.100 0.029 0.000 0.881 71 R CB 0.723 31.035 30.300 0.021 0.000 1.159 71 R HN 0.334 nan 8.270 nan 0.000 0.450 72 Q N 1.707 121.530 119.800 0.038 0.000 2.289 72 Q HA 0.100 4.435 4.340 -0.007 0.000 0.273 72 Q C -0.318 175.706 176.000 0.039 0.000 1.029 72 Q CA 0.292 56.123 55.803 0.047 0.000 0.896 72 Q CB 1.191 29.953 28.738 0.041 0.000 1.182 72 Q HN 0.550 nan 8.270 nan 0.000 0.385 73 S N 1.905 117.631 115.700 0.044 0.000 2.584 73 S HA -0.017 4.449 4.470 -0.007 0.000 0.270 73 S C -0.193 174.434 174.600 0.045 0.000 1.346 73 S CA -0.536 57.681 58.200 0.029 0.000 1.018 73 S CB 0.527 63.741 63.200 0.022 0.000 0.899 73 S HN 0.531 nan 8.310 nan 0.000 0.542 74 D N 1.153 121.580 120.400 0.045 0.000 2.383 74 D HA 0.279 4.914 4.640 -0.007 0.000 0.252 74 D C -0.692 175.724 176.300 0.193 0.000 1.166 74 D CA 0.103 54.172 54.000 0.114 0.000 0.879 74 D CB 0.239 41.130 40.800 0.152 0.000 1.164 74 D HN 0.263 nan 8.370 nan 0.000 0.462 75 L N 3.539 124.858 121.223 0.160 0.000 2.331 75 L HA 0.618 4.953 4.340 -0.007 0.000 0.275 75 L C -0.328 176.615 176.870 0.120 0.000 1.022 75 L CA -1.239 53.692 54.840 0.150 0.000 0.812 75 L CB 1.650 43.757 42.059 0.080 0.000 1.257 75 L HN 0.254 nan 8.230 nan 0.000 0.435 76 V N -0.611 119.367 119.914 0.106 0.000 2.876 76 V HA 0.934 5.049 4.120 -0.007 0.000 0.312 76 V C -0.388 175.742 176.094 0.060 0.000 1.085 76 V CA -0.505 61.801 62.300 0.011 0.000 0.945 76 V CB 1.633 33.382 31.823 -0.122 0.000 1.017 76 V HN 0.887 nan 8.190 nan 0.000 0.428 77 S N 1.679 117.413 115.700 0.057 0.000 2.596 77 S HA 0.924 5.390 4.470 -0.007 0.000 0.270 77 S C -0.761 173.936 174.600 0.160 0.000 1.155 77 S CA -0.566 57.727 58.200 0.154 0.000 0.827 77 S CB 1.921 65.225 63.200 0.174 0.000 1.130 77 S HN 1.301 nan 8.310 nan 0.000 0.467 78 S N 0.119 115.964 115.700 0.243 0.000 2.588 78 S HA 0.556 5.022 4.470 -0.007 0.000 0.269 78 S C -1.971 172.748 174.600 0.197 0.000 1.157 78 S CA -0.769 57.548 58.200 0.197 0.000 0.824 78 S CB 1.987 65.237 63.200 0.084 0.000 1.126 78 S HN 0.866 nan 8.310 nan 0.000 0.464 79 Q N 1.502 121.384 119.800 0.137 0.000 2.337 79 Q HA 0.724 5.060 4.340 -0.007 0.000 0.266 79 Q C -1.840 174.143 176.000 -0.029 0.000 1.023 79 Q CA -0.606 55.206 55.803 0.015 0.000 0.829 79 Q CB 1.065 29.856 28.738 0.087 0.000 1.306 79 Q HN 0.648 nan 8.270 nan 0.000 0.449 80 L N 3.220 124.379 121.223 -0.106 0.000 2.346 80 L HA 0.659 4.995 4.340 -0.007 0.000 0.274 80 L C -1.029 175.742 176.870 -0.165 0.000 1.007 80 L CA -1.110 53.666 54.840 -0.107 0.000 0.818 80 L CB 2.276 44.273 42.059 -0.104 0.000 1.284 80 L HN 0.434 nan 8.230 nan 0.000 0.424 81 V N 3.903 123.742 119.914 -0.125 0.000 2.487 81 V HA 0.470 4.586 4.120 -0.007 0.000 0.298 81 V C -0.451 175.580 176.094 -0.105 0.000 1.028 81 V CA -0.550 61.663 62.300 -0.144 0.000 0.860 81 V CB 1.852 33.611 31.823 -0.107 0.000 0.991 81 V HN 0.427 nan 8.190 nan 0.000 0.427 82 L N 3.273 124.426 121.223 -0.116 0.000 2.329 82 L HA 0.801 5.136 4.340 -0.007 0.000 0.279 82 L C 0.908 177.734 176.870 -0.073 0.000 1.014 82 L CA 0.064 54.854 54.840 -0.084 0.000 0.814 82 L CB 1.543 43.553 42.059 -0.083 0.000 1.257 82 L HN 0.929 nan 8.230 nan 0.000 0.424 83 A N 2.862 125.651 122.820 -0.052 0.000 2.798 83 A HA -0.300 4.016 4.320 -0.007 0.000 0.282 83 A C 1.105 178.666 177.584 -0.038 0.000 1.464 83 A CA 1.077 53.090 52.037 -0.040 0.000 0.844 83 A CB -2.246 16.731 19.000 -0.038 0.000 1.006 83 A HN 1.121 nan 8.150 nan 0.000 0.577 84 N N -2.949 115.726 118.700 -0.042 0.000 2.714 84 N HA -0.226 4.509 4.740 -0.007 0.000 0.250 84 N C 0.741 176.229 175.510 -0.037 0.000 1.117 84 N CA 2.244 55.274 53.050 -0.034 0.000 0.719 84 N CB -0.348 38.128 38.487 -0.018 0.000 1.081 84 N HN 0.839 nan 8.380 nan 0.000 0.557 85 K N -1.826 118.537 120.400 -0.062 0.000 3.010 85 K HA 0.179 4.495 4.320 -0.007 0.000 0.205 85 K C -0.188 176.339 176.600 -0.122 0.000 1.704 85 K CA -0.182 56.068 56.287 -0.062 0.000 1.297 85 K CB -0.088 32.386 32.500 -0.042 0.000 2.032 85 K HN 0.099 nan 8.250 nan 0.000 0.573 86 L N 3.900 125.036 121.223 -0.146 0.000 2.315 86 L HA 0.297 4.632 4.340 -0.007 0.000 0.283 86 L C -0.718 175.946 176.870 -0.343 0.000 1.089 86 L CA 0.175 54.888 54.840 -0.212 0.000 0.833 86 L CB 0.184 42.154 42.059 -0.148 0.000 1.170 86 L HN 0.125 nan 8.230 nan 0.000 0.442 87 N N 5.521 123.854 118.700 -0.612 0.000 2.400 87 N HA 0.463 5.199 4.740 -0.007 0.000 0.288 87 N C -1.364 173.626 175.510 -0.866 0.000 1.024 87 N CA -0.548 51.943 53.050 -0.933 0.000 0.894 87 N CB 2.028 39.361 38.487 -1.923 0.000 1.173 87 N HN 0.410 nan 8.380 nan 0.000 0.487 88 L N 1.723 122.595 121.223 -0.586 0.000 2.356 88 L HA 0.550 4.885 4.340 -0.007 0.000 0.277 88 L C -0.381 176.270 176.870 -0.365 0.000 0.996 88 L CA -0.524 54.081 54.840 -0.392 0.000 0.822 88 L CB 1.810 43.736 42.059 -0.222 0.000 1.256 88 L HN 0.551 nan 8.230 nan 0.000 0.413 89 A N 3.711 126.325 122.820 -0.343 0.000 2.287 89 A HA 0.811 5.127 4.320 -0.007 0.000 0.317 89 A C -0.829 176.555 177.584 -0.333 0.000 1.220 89 A CA -0.575 51.130 52.037 -0.552 0.000 0.835 89 A CB 1.081 19.353 19.000 -1.214 0.000 1.180 89 A HN 0.576 nan 8.150 nan 0.000 0.500 90 V N 0.747 120.598 119.914 -0.105 0.000 2.604 90 V HA 0.874 4.990 4.120 -0.007 0.000 0.305 90 V C -0.605 175.607 176.094 0.197 0.000 1.043 90 V CA -0.779 61.546 62.300 0.041 0.000 0.888 90 V CB 1.365 33.197 31.823 0.015 0.000 0.995 90 V HN 0.594 nan 8.190 nan 0.000 0.429 91 V N 3.504 123.525 119.914 0.179 0.000 2.483 91 V HA 0.851 4.967 4.120 -0.007 0.000 0.297 91 V C 0.785 176.957 176.094 0.130 0.000 1.027 91 V CA 0.228 62.643 62.300 0.193 0.000 0.855 91 V CB 1.420 33.377 31.823 0.224 0.000 0.995 91 V HN 1.278 nan 8.190 nan 0.000 0.424 92 G N 2.704 111.587 108.800 0.137 0.000 2.461 92 G HA2 0.793 4.749 3.960 -0.007 0.000 0.329 92 G HA3 0.793 4.749 3.960 -0.007 0.000 0.329 92 G C -0.444 174.586 174.900 0.216 0.000 1.170 92 G CA -0.210 44.986 45.100 0.160 0.000 0.935 92 G HN 1.044 nan 8.290 nan 0.000 0.492 93 S N -0.865 114.949 115.700 0.189 0.000 2.550 93 S HA 0.622 5.088 4.470 -0.007 0.000 0.270 93 S C -1.517 173.023 174.600 -0.101 0.000 1.145 93 S CA -0.896 57.373 58.200 0.116 0.000 0.852 93 S CB 2.479 65.720 63.200 0.069 0.000 1.119 93 S HN 0.671 nan 8.310 nan 0.000 0.465 94 E N 0.819 120.855 120.200 -0.272 0.000 2.218 94 E HA 0.467 4.813 4.350 -0.007 0.000 0.263 94 E C -0.652 175.822 176.600 -0.210 0.000 0.879 94 E CA -0.554 55.564 56.400 -0.470 0.000 0.762 94 E CB 1.413 30.457 29.700 -1.092 0.000 1.166 94 E HN 0.703 nan 8.360 nan 0.000 0.415 95 D N 2.452 122.765 120.400 -0.145 0.000 2.369 95 D HA 0.252 4.888 4.640 -0.007 0.000 0.211 95 D C 0.712 176.974 176.300 -0.064 0.000 1.077 95 D CA 0.229 54.187 54.000 -0.071 0.000 0.842 95 D CB 0.584 41.361 40.800 -0.038 0.000 0.947 95 D HN 0.403 nan 8.370 nan 0.000 0.509 96 G N -0.487 108.258 108.800 -0.092 0.000 3.000 96 G HA2 0.363 4.319 3.960 -0.007 0.000 0.170 96 G HA3 0.363 4.319 3.960 -0.007 0.000 0.170 96 G C 0.348 175.208 174.900 -0.067 0.000 1.160 96 G CA 0.054 45.116 45.100 -0.063 0.000 0.945 96 G HN 0.123 nan 8.290 nan 0.000 0.593 97 T N -1.990 112.534 114.554 -0.050 0.000 3.003 97 T HA 0.146 4.492 4.350 -0.007 0.000 0.261 97 T C 1.013 175.697 174.700 -0.027 0.000 1.003 97 T CA 1.233 63.314 62.100 -0.031 0.000 0.917 97 T CB 0.400 69.258 68.868 -0.016 0.000 1.084 97 T HN 0.407 nan 8.240 nan 0.000 0.522 98 D N 1.821 122.197 120.400 -0.040 0.000 2.339 98 D HA 0.066 4.701 4.640 -0.007 0.000 0.217 98 D C 1.038 177.332 176.300 -0.011 0.000 1.050 98 D CA -0.160 53.828 54.000 -0.021 0.000 0.856 98 D CB -0.584 40.204 40.800 -0.020 0.000 0.922 98 D HN 0.490 nan 8.370 nan 0.000 0.518 99 M N 0.637 120.209 119.600 -0.047 0.000 2.576 99 M HA -0.215 4.260 4.480 -0.007 0.000 0.200 99 M C -0.064 176.302 176.300 0.109 0.000 0.487 99 M CA 1.020 56.340 55.300 0.033 0.000 0.553 99 M CB -1.378 31.318 32.600 0.160 0.000 2.042 99 M HN 0.185 nan 8.290 nan 0.000 0.758 100 D N -0.662 119.733 120.400 -0.009 0.000 2.333 100 D HA -0.081 4.555 4.640 -0.007 0.000 0.208 100 D C 0.572 176.946 176.300 0.123 0.000 0.984 100 D CA 0.753 54.788 54.000 0.059 0.000 0.873 100 D CB -0.213 40.596 40.800 0.016 0.000 0.935 100 D HN 0.674 nan 8.370 nan 0.000 0.521 101 Y N 0.394 120.700 120.300 0.009 0.000 4.079 101 Y HA -0.288 4.267 4.550 0.008 0.000 0.223 101 Y C 0.596 176.502 175.900 0.011 0.000 1.155 101 Y CA 0.847 58.954 58.100 0.012 0.000 1.805 101 Y CB -2.474 35.994 38.460 0.014 0.000 1.571 101 Y HN 0.364 nan 8.280 nan 0.000 0.654 102 N N -2.139 116.586 118.700 0.042 0.000 2.177 102 N HA 0.066 4.802 4.740 -0.007 0.000 0.218 102 N C 0.653 176.164 175.510 0.001 0.000 1.182 102 N CA 0.521 53.592 53.050 0.034 0.000 0.882 102 N CB 0.209 38.713 38.487 0.029 0.000 1.052 102 N HN 0.206 nan 8.380 nan 0.000 0.519 103 D N 0.369 120.754 120.400 -0.025 0.000 2.117 103 D HA -0.021 4.615 4.640 -0.007 0.000 0.198 103 D C -0.216 176.072 176.300 -0.021 0.000 0.982 103 D CA 1.136 55.116 54.000 -0.034 0.000 0.828 103 D CB 0.131 40.896 40.800 -0.058 0.000 0.967 103 D HN 0.166 nan 8.370 nan 0.000 0.464 104 S N -0.404 115.290 115.700 -0.009 0.000 2.521 104 S HA 0.570 5.035 4.470 -0.007 0.000 0.295 104 S C -0.121 174.484 174.600 0.009 0.000 1.098 104 S CA -0.648 57.547 58.200 -0.009 0.000 0.999 104 S CB 2.200 65.395 63.200 -0.007 0.000 1.034 104 S HN -0.008 nan 8.310 nan 0.000 0.483 105 I N 2.637 123.203 120.570 -0.007 0.000 2.389 105 I HA 0.457 4.623 4.170 -0.007 0.000 0.288 105 I C -0.964 175.137 176.117 -0.027 0.000 0.999 105 I CA -0.799 60.505 61.300 0.006 0.000 1.129 105 I CB 1.708 39.711 38.000 0.006 0.000 1.288 105 I HN 0.236 nan 8.210 nan 0.000 0.444 106 V N 7.520 127.433 119.914 -0.000 0.000 2.448 106 V HA 0.497 4.613 4.120 -0.007 0.000 0.295 106 V C -0.157 175.944 176.094 0.011 0.000 1.025 106 V CA -0.467 61.817 62.300 -0.026 0.000 0.859 106 V CB 1.910 33.740 31.823 0.013 0.000 0.988 106 V HN 0.473 nan 8.190 nan 0.000 0.431 107 I N 5.754 126.314 120.570 -0.016 0.000 2.406 107 I HA 0.461 4.626 4.170 -0.007 0.000 0.290 107 I C -0.956 175.188 176.117 0.046 0.000 0.999 107 I CA -0.514 60.785 61.300 -0.001 0.000 1.124 107 I CB 1.778 39.767 38.000 -0.017 0.000 1.289 107 I HN 0.331 nan 8.210 nan 0.000 0.441 108 L N 6.320 127.581 121.223 0.064 0.000 2.317 108 L HA 0.518 4.853 4.340 -0.007 0.000 0.281 108 L C -0.320 176.663 176.870 0.189 0.000 1.024 108 L CA -0.271 54.701 54.840 0.219 0.000 0.810 108 L CB 1.396 43.597 42.059 0.236 0.000 1.240 108 L HN 0.744 nan 8.230 nan 0.000 0.427 109 N N 0.897 119.779 118.700 0.304 0.000 2.277 109 N HA 0.795 5.530 4.740 -0.007 0.000 0.286 109 N C -1.538 174.207 175.510 0.392 0.000 1.140 109 N CA -0.880 52.259 53.050 0.147 0.000 0.799 109 N CB 1.977 40.475 38.487 0.018 0.000 1.596 109 N HN 0.558 nan 8.380 nan 0.000 0.473 110 W N -0.913 120.406 121.300 0.032 0.000 3.059 110 W HA 0.667 5.322 4.660 -0.009 0.000 0.329 110 W C -3.203 173.324 176.519 0.014 0.000 1.246 110 W CA -1.727 55.647 57.345 0.048 0.000 1.190 110 W CB 0.311 29.808 29.460 0.061 0.000 1.423 110 W HN 0.377 nan 8.180 nan 0.000 0.571 111 P HA 0.255 nan 4.420 nan 0.000 0.274 111 P C -0.353 177.039 177.300 0.154 0.000 1.237 111 P CA -0.010 63.245 63.100 0.258 0.000 0.793 111 P CB 1.622 33.432 31.700 0.183 0.000 0.977 112 L N 0.113 121.427 121.223 0.152 0.000 2.569 112 L HA 0.717 5.052 4.340 -0.007 0.000 0.247 112 L C 1.259 178.170 176.870 0.068 0.000 1.135 112 L CA -0.154 54.746 54.840 0.099 0.000 0.812 112 L CB -0.151 41.967 42.059 0.099 0.000 1.431 112 L HN 0.749 nan 8.230 nan 0.000 0.499 113 G N 0.000 108.829 108.800 0.048 0.000 5.446 113 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 113 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 113 G CA 0.000 45.121 45.100 0.036 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925